Input File Format

GeNMR accepts and processes backbone and side chain 1H, 13C or 15N chemical shift data of almost any combination (HA only, HN only, HA+HN only, HA+HN+sidechain H, CA only, CA+CB only, CA+CO only, HA+CA+CB, HN+CA+CB, HN+15N only, HN,+15N+CA, HN+15N+CA+CB, etc.). This allows GeNMR to handle small peptides (where only H shifts are typically measured) to large proteins (where only N or C shifts might be available).

The input file must include sequence data and chemical shift data either in BMRB STAR 2.1 (or 2.1.1) format or SHIFTY format. The minimum sequence length is 3 residues. The maximum is 1000 residues.

FASTA sequence Format

Example #1:

>CS23:D|PDBID|CHAIN|SEQUENCE
LTLNANPLDATQSEDVVCPVFGTPRTCQIHGRSRELAK
					

Example #2:

LTLNANPLDATQSEDVVCPVFGTPRTCQIHGRSRELAK
                                    

BMRB Format

Support BMRB nmrstar2.1 , 3.1 and NMR Exchage format(NEF) formats.
Examples of allowable BMRB files (with and without different headers) are shown below:


Example #1: This is an example of a generic BMRB file extracted from the BMRB. The entire file is ~500 lines, and only a portion is shown here. The header file is not important for GeNMR data processing,only the chemical shift list (at the bottom of the file). GeNMR ignores most (if not all) of the header text.

data_548

#######################
#  Entry information  #
#######################

save_entry_information
   _Saveframe_category      entry_information

   _Entry_title            
;
Sequence-Specific 1H NMR Assignment and Secondary Structure of Neuropeptide Y in
 Aqueous Solution
;

   loop_
      _Author_ordinal
      _Author_family_name
      _Author_given_name
      _Author_middle_initials
      _Author_family_title

      1 Saudek Vladimir .  . 
      2 Pelton John     T. . 

   stop_

   _BMRB_accession_number   548
   _BMRB_flat_file_name     bmr548.str
   _Entry_type              revision
   _Submission_date         1995-07-31
   _Accession_date          1996-04-12
   _Entry_origination       BMRB
   _NMR_STAR_version        2.1
   _Experimental_method     NMR

ETC.
ETC.

   loop_
      _Atom_shift_assign_ID
      _Residue_seq_code
      _Residue_label
      _Atom_name
      _Atom_type
      _Chem_shift_value
      _Chem_shift_value_error
      _Chem_shift_ambiguity_code

        1  1 TYR   HA    H 4.53 . 1 
        2  1 TYR   HB2   H 3.05 . 2 
        3  1 TYR   HB3   H 3.28 . 2 
        4  1 TYR   HD1   H 7.28 . 1 
        5  1 TYR   HD2   H 7.28 . 1 
        6  1 TYR   HE1   H 6.93 . 1 
        7  1 TYR   HE2   H 6.93 . 1 
        8  2 PRO   HA    H 4.59 . 1 
        9  2 PRO   HB2   H 2.01 . 2 
       10  2 PRO   HB3   H 2.39 . 2 
       11  2 PRO   HG2   H 1.48 . 1 
       12  2 PRO   HG3   H 1.48 . 1 
       13  2 PRO   HD2   H 3.38 . 2 
       14  2 PRO   HD3   H 3.74 . 2 
       15  3 SER   H     H 8.42 . 1 
       16  3 SER   HA    H 4.38 . 1 
       17  3 SER   HB2   H 3.83 . 1 
       18  3 SER   HB3   H 3.83 . 1

Example #2: This is an example of a slightly shortened BMRB format where only the assigned chemical shift section of the BMRB file is provided.

##############################
#  assigned chemical shifts  #
##############################



save_assigned_chem_shift_list_1
   _Saveframe_category               assigned_chemical_shifts


   loop_
      _Software_label

      $NMRPipe 

   stop_

   loop_
      _Sample_label

      $sample_1 
      $sample_2 

   stop_

   _Sample_conditions_label         $sample_conditions_1
   _Chem_shift_reference_set_label  $chemical_shift_reference_1
   _Mol_system_component_name        entity_1

   loop_
      _Atom_shift_assign_ID
      _Residue_author_seq_code
      _Residue_seq_code
      _Residue_label
      _Atom_name
      _Atom_type
      _Chem_shift_value
      _Chem_shift_value_error
      _Chem_shift_ambiguity_code

        1  1  1 GLY HA2  H   4.44 0.0300 2 
        2  1  1 GLY HA3  H   3.72 0.0300 2 
        3  1  1 GLY CA   C  44.81 0.4000 1 
        4  2  2 SER H    H   8.70 0.0300 1 
        5  2  2 SER N    N 121.24 0.4000 1 
        6  4  4 MET HA   H   4.30 0.0300 1 
        7  4  4 MET HB2  H   2.11 0.0300 2 
        8  4  4 MET HB3  H   1.94 0.0300 2 
        9  4  4 MET HG2  H   2.30 0.0300 2 
       10  4  4 MET HG3  H   2.30 0.0300 2 
       11  4  4 MET C    C 172.22 0.4000 1 
       12  4  4 MET CA   C  55.62 0.4000 1 
       13  4  4 MET CB   C  29.60 0.4000 1

Example #3: This is an example of the simplest BMRB format that GeNMR accepts. Only the chemical shift list is provided with no preceding data tags. The number of columns in this example is 9.

        1  1  1 GLY HA2  H   4.44 0.0300 2 
        2  1  1 GLY HA3  H   3.72 0.0300 2 
        3  1  1 GLY CA   C  44.81 0.4000 1 
        4  2  2 SER H    H   8.70 0.0300 1 
        5  2  2 SER N    N 121.24 0.4000 1 
        6  4  4 MET HA   H   4.30 0.0300 1 
        7  4  4 MET HB2  H   2.11 0.0300 2 
        8  4  4 MET HB3  H   1.94 0.0300 2 
        9  4  4 MET HG2  H   2.30 0.0300 2 
       10  4  4 MET HG3  H   2.30 0.0300 2 
       11  4  4 MET C    C 172.22 0.4000 1 
       12  4  4 MET CA   C  55.62 0.4000 1
       13  4  4 MET CB   C  29.60 0.4000 1

Example #4: This is another example of a simplified BMRB format that GeNMR also accepts. The number of data columns in this example is 8. The minimum number of columns that GeNMR accepts is 8. If no data is available for the chemical shift error or ambiguity, these values can be replaced by a period (as seen in this example).

loop_
      _Atom_shift_assign_ID
      _Residue_author_seq_code
      _Residue_seq_code
      _Residue_label
      _Atom_name
      _Atom_type
      _Chem_shift_value
      _Chem_shift_value_error
      _Chem_shift_ambiguity_code

        1  1 GLY HA2  H   4.44 . . 
        2  1 GLY HA3  H   3.72 . . 
        3  1 GLY CA   C  44.81 . . 
        4  2 SER H    H   8.70 . . 
        5  2 SER N    N 121.24 . . 
        6  4 MET HA   H   4.30 . . 
        7  4 MET HB2  H   2.11 . . 
        8  4 MET HB3  H   1.94 . . 
        9  4 MET HG2  H   2.30 . . 
       10  4 MET HG3  H   2.30 . . 
       11  4 MET C    C 172.22 . . 
       12  4 MET CA   C  55.62 . . 
       13  4 MET CB   C  29.60 . .

Example #5: Here is another example of an acceptable BMRB format. In this situation the “case” of the assignment loop is upper case (instead of the usual lower case). The number of data columns is 9,even though the Author_seq_code and residue_seq_code are duplicated.

loop_
      _ATOM_SHIFT_ASSIGN_ID
      _RESIDUE_AUTHOR_SEQ_CODE
      _RESIDUE_SEQ_CODE
      _RESIDUE_LABEL
      _ATOM_NAME
      _ATOM_TYPE
      _CHEM_SHIFT_VALUE
      _CHEM_SHIFT_VALUE_ERROR
      _CHEM_SHIFT_AMBIGUITY_CODE

	1  1  1 GLY HA2  H   4.44 0.0300 . 
        2  1  1 GLY HA3  H   3.72 0.0300 . 
        3  1  1 GLY CA   C  44.81 0.4000 . 
        4  2  2 SER H    H   8.70 0.0300 . 
        5  2  2 SER N    N 121.24 0.4000 . 
        6  4  4 MET HA   H   4.30 0.0300 . 
        7  4  4 MET HB2  H   2.11 0.0300 . 
        8  4  4 MET HB3  H   1.94 0.0300 . 
        9  4  4 MET HG2  H   2.30 0.0300 . 
       10  4  4 MET HG3  H   2.30 0.0300 . 
       11  4  4 MET C    C 172.22 0.4000 . 
       12  4  4 MET CA   C  55.62 0.4000 . 
       13  4  4 MET CB   C  29.60 0.4000 .

Example #6: In this example the data is presented in a tab-delimited format rather than following the usual 3-character spacing found in most BMRB files. Comments have also been added below the chemical shift assignment loop and above the data columns. This format (and modest variations of it) is also accepted by GeNMR.

loop_
      _ATOM_CHEM_SHIFT.ID
      _ATOM_CHEM_SHIFT.COMP_INDEX_ID
      _ATOM_CHEM_SHIFT.COMP_ID
      _ATOM_CHEM_SHIFT.ATOM_ID
      _ATOM_CHEM_SHIFT.ATOM_TYPE
      _ATOM_CHEM_SHIFT.VAL
      _ATOM_CHEM_SHIFT.VAL_ERR
      _ATOM_CHEM_SHIFT.AMBIGUITY_CODE
      _ATOM_CHEM_SHIFT.OCCUPANCY
#
# some comments placed here
# more comments
#
1	1  	GLY 	HA2  	H   	4.44     0.0300     2 
2	1  	GLY 	HA3  	H   	3.72     0.0300     2 
3	1  	GLY 	CA   	C   	44.81    0.4000     1 
4	2  	SER 	H    	H   	8.70     0.0300     1 
5	2  	SER 	N    	N   	121.24   0.4000     1 
6	4  	MET 	HA   	H   	4.30     0.0300     1 
7	4  	MET 	HB2  	H   	2.11     0.0300     2 
8	4  	MET 	HB3  	H   	1.94     0.0300     2 
9	4  	MET 	HG2  	H   	2.30     0.0300     2 
10	4  	MET 	HG3  	H   	2.30     0.0300     2 
11	4  	MET 	C    	C   	172.22   0.4000     1 
12	4  	MET 	CA   	C  	    55.62    0.4000     1 
13	4  	MET 	CB   	C  	    29.60    0.4000     1

Example #7: In this example the data is presented in a single-space-delimited format rather than following the usual 3-character spacing found in most BMRB files. Comments have also been added below the chemical shift assignment loop and above the data columns. This format (and modest variations of it) is also accepted by GeNMR.

loop_
      _ATOM_CHEM_SHIFT.ID
      _ATOM_CHEM_SHIFT.COMP_INDEX_ID
      _ATOM_CHEM_SHIFT.COMP_ID
      _ATOM_CHEM_SHIFT.ATOM_ID
      _ATOM_CHEM_SHIFT.ATOM_TYPE
      _ATOM_CHEM_SHIFT.VAL
      _ATOM_CHEM_SHIFT.VAL_ERR
      _ATOM_CHEM_SHIFT.VAL_ERROR
      _ATOM_CHEM_SHIFT.AMBIGUITY_CODE
      _ATOM_CHEM_SHIFT.OCCUPANCY
      _ATOM_CHEM_SHIFT.DETAILS
#
# some comments placed here
# more comments

1 1 1 GLY HA2 H 4.44 0.03 2. 
2 1 1 GLY HA3 H 3.72 0.03 2. 
3 1 1 GLY CA C 44.81 0.4 1. 
4 2 2 SER H H 8.70 0.03 1. 
5 2 2 SER N N 121.24 0.4 1. 
6 4 4 MET HA H 4.30 0.03 2. 
7 4 4 MET HB2 H 2.11 0.03 2. 
8 4 4 MET HB3 H 1.94 0.03 2. 
9 4 4 MET HG2 H 2.30 0.03 2. 
10 4 4 MET HG3 H 2.30 0.03 1. 
11 4 4 MET C C 172.22 0.4 1. 
12 4 4 MET CA C 55.62 0.4 1. 

Example #8: This is an example of a generic BMRB new format file extracted from the BMRB.

LOOP_
        _ATOM_CHEM_SHIFT.ID 
        _ATOM_CHEM_SHIFT.ASSEMBLY_ATOM_ID 
        _ATOM_CHEM_SHIFT.ENTITY_ASSEMBLY_ID 
        _ATOM_CHEM_SHIFT.ENTITY_ID 
        _ATOM_CHEM_SHIFT.COMP_INDEX_ID 
        _ATOM_CHEM_SHIFT.SEQ_ID 
        _ATOM_CHEM_SHIFT.COMP_ID 
        _ATOM_CHEM_SHIFT.ATOM_ID 
        _ATOM_CHEM_SHIFT.ATOM_TYPE 
        _ATOM_CHEM_SHIFT.ATOM_ISOTOPE_NUMBER 
        _ATOM_CHEM_SHIFT.VAL 
        _ATOM_CHEM_SHIFT.VAL_ERR 
        _ATOM_CHEM_SHIFT.ASSIGN_FIG_OF_MERIT 
        _ATOM_CHEM_SHIFT.AMBIGUITY_CODE 
        _ATOM_CHEM_SHIFT.OCCUPANCY 
        _ATOM_CHEM_SHIFT.RESONANCE_ID 
        _ATOM_CHEM_SHIFT.AUTH_ENTITY_ASSEMBLY_ID 
        _ATOM_CHEM_SHIFT.AUTH_SEQ_ID 
        _ATOM_CHEM_SHIFT.AUTH_COMP_ID 
        _ATOM_CHEM_SHIFT.AUTH_ATOM_ID 
        _ATOM_CHEM_SHIFT.DETAILS 
        _ATOM_CHEM_SHIFT.ENTRY_ID 
        _ATOM_CHEM_SHIFT.ASSIGNED_CHEM_SHIFT_LIST_ID 
          1   .   1   1    1    1   LYS   HA     H    1     4.133   0.000   .   1   .   .   .    1   K   HA     .   16747   1   
          2   .   1   1    1    1   LYS   HB2    H    1     1.685   0.000   .   2   .   .   .    1   K   HB     .   16747   1   
          3   .   1   1    1    1   LYS   HB3    H    1     1.685   0.000   .   2   .   .   .    1   K   HB     .   16747   1   
          4   .   1   1    1    1   LYS   HD2    H    1     1.435   0.000   .   2   .   .   .    1   K   HD2    .   16747   1   
          5   .   1   1    1    1   LYS   HD3    H    1     1.401   0.000   .   2   .   .   .    1   K   HD3    .   16747   1   
          6   .   1   1    1    1   LYS   HE2    H    1     2.830   0.000   .   2   .   .   .    1   K   HE     .   16747   1   
          7   .   1   1    1    1   LYS   HE3    H    1     2.830   0.000   .   2   .   .   .    1   K   HE     .   16747   1   
          8   .   1   1    1    1   LYS   HG2    H    1     1.334   0.000   .   2   .   .   .    1   K   HG     .   16747   1   
          9   .   1   1    1    1   LYS   HG3    H    1     1.334   0.000   .   2   .   .   .    1   K   HG     .   16747   1   
         10   .   1   1    1    1   LYS   CA     C   13    51.650   0.000   .   1   .   .   .    1   K   CA     .   16747   1   
         11   .   1   1    1    1   LYS   CB     C   13    29.270   0.000   .   1   .   .   .    1   K   CB     .   16747   1   
         12   .   1   1    1    1   LYS   CD     C   13    26.130   0.000   .   1   .   .   .    1   K   CD     .   16747   1   
         13   .   1   1    1    1   LYS   CE     C   13    39.360   0.000   .   1   .   .   .    1   K   CE     .   16747   1   

Example #9: This is an example of NMR Exchange Format(NEF) format of the BMRB.

save_chemical_shift_list_1
   _nef_chemical_shift_list.sf_category                nef_chemical_shift_list
   _nef_chemical_shift_list.sf_framecode               chemical_shift_list_1
   _nef_chemical_shift_list.atom_chemical_shift_units  ppm

   loop_
      _nef_chemical_shift.chain_code
      _nef_chemical_shift.sequence_code
      _nef_chemical_shift.residue_type
      _nef_chemical_shift.atom_name
      _nef_chemical_shift.value
      _nef_chemical_shift.value_uncertainty

     A   10   HIS   C      175.19    0.4     
     A   10   HIS   CA     56.002    0.4     
     A   10   HIS   CB     30.634    0.4     
     A   10   HIS   CD2    119.578   0.4     
     A   10   HIS   HA     4.687     0.02    
     A   10   HIS   HBX    3.106     0.02    
     A   10   HIS   HBY    3.201     0.02    
     A   10   HIS   HD2    7.067     0.02    
     A   11   MET   C      175.775   0.4     
     A   11   MET   CA     55.347    0.4     
     A   11   MET   CB     34.981    0.4     
     A   11   MET   CG     32.805    0.4   

SHIFTY

The SHIFTY is a simplified chemical shift data entry format developed in the Sykes Lab in 1991 and is one of the more common alternate formats for chemical shift information. Examples of allowable SHIFTY formats are shown below (note that any combination of shifts may be listed in any order, just as long as the columns are labeled with a header). The first line header is essential. The header can be matched to the column positions or it can be presented as a single spaced row. Minimally a SHIFTY file must have 3 columns: a residue number column, the single letter residue name column and a chemical shift column. Unmeasured or undetectable chemical shifts can be entered as either 0.00 or *.

#NUM AA HA HN N15 CA CB CO
1 M 4.6128 8.3509 128.1401 55.5746 33.1840 174.0504 
2 F 5.1658 9.1754 128.0914 56.8722 43.2068 172.6446 
3 Q 5.0880 7.8251 122.4598 54.4658 32.9175 174.3090 
4 Q 4.6980 8.4214 119.1251 54.3607 33.5503 173.9477 
5 E 5.1262 8.3247 122.6401 54.8529 31.9685 176.1557 
6 V 4.5204 8.4684 123.4184 61.4330 34.6444 173.0311 
7 T 4.9002 8.2696 119.8067 62.2487 70.0431 174.1138 
8 I 4.1698 8.8360 129.2597 61.8793 37.2884 176.4472 
9 T 4.4136 8.2868 115.9694 60.8221 70.1452 174.6432 
10 A 4.2796 8.0655 127.7723 50.9885 19.0033 176.6414 
11 P 4.3562 0.0000 0.0000 65.5591 31.2252 177.2392 
12 N 4.8824 7.8942 112.1161 52.5902 39.2484 177.0207 
13 G 3.7309 7.5941 106.4993 46.8305 0.0000 174.5358 
14 L 4.6853 9.7859 121.2612 53.1092 41.6631 175.3041 
15 D 4.6986 7.0435 114.6080 52.0224 40.8042 177.3864 
16 T 4.0677 7.8732 114.9997 67.0623 68.7506 177.2631 
17 R 3.9316 8.0671 119.4180 60.4646 30.5755 177.9282 
18 P 4.2658 0.0000 0.0000 65.3875 30.9009 178.6357 
19 A 4.0015 8.5778 121.5522 55.2170 18.1581 179.5463 
20 A 4.0493 7.9442 119.6336 55.1010 18.1309 179.7605 
21 Q 4.0158 7.9651 115.7440 58.4227 28.2881 178.1323 
22 F 4.1284 8.6923 121.2872 61.8092 39.3486 177.1596 
23 V 4.0272 8.4435 118.5810 65.9995 31.2267 178.5363 
24 K 3.9445 7.8277 117.7576 58.7971 31.7623 178.6483

Example 2: Here is an example where only HA HN and N15 shifts are presented. The header spacing is aligned with the columns in this case, although the alignment is not necessary.

#NUM AA  HA     HN      N15 
1 M 4.6128 8.3509 128.1401  
2 F 5.1658 9.1754 128.0914  
3 Q 5.0880 7.8251 122.4598  
4 Q 4.6980 8.4214 119.1251  
5 E 5.1262 8.3247 122.6401  
6 V 4.5204 8.4684 123.4184  
7 T 4.9002 8.2696 119.8067

Example 3: Acceptable SHIFTY Format can include any of the following column headers where the # sign is replaced by NUM or > or #NUM:

#NUM AA HA HN N15 CA CB CO
1 M 4.6128 8.3509 128.1401 55.5746 33.1840 174.0504 
2 F 5.1658 9.1754 128.0914 56.8722 43.2068 172.6446 
3 Q 5.0880 7.8251 122.4598 54.4658 32.9175 174.3090 
4 Q 4.6980 8.4214 119.1251 54.3607 33.5503 173.9477 
5 E 5.1262 8.3247 122.6401 54.8529 31.9685 176.1557 

or

NUM AA HA HN N15 CA CB CO
1 M 4.6128 8.3509 128.1401 55.5746 33.1840 174.0504 
2 F 5.1658 9.1754 128.0914 56.8722 43.2068 172.6446 
3 Q 5.0880 7.8251 122.4598 54.4658 32.9175 174.3090 
4 Q 4.6980 8.4214 119.1251 54.3607 33.5503 173.9477 
5 E 5.1262 8.3247 122.6401 54.8529 31.9685 176.1557 

or

> AA HA HN N15 CA CB CO
1 M 4.6128 8.3509 128.1401 55.5746 33.1840 174.0504 
2 F 5.1658 9.1754 128.0914 56.8722 43.2068 172.6446 
3 Q 5.0880 7.8251 122.4598 54.4658 32.9175 174.3090 
4 Q 4.6980 8.4214 119.1251 54.3607 33.5503 173.9477 
5 E 5.1262 8.3247 122.6401 54.8529 31.9685 176.1557 

or

#NUM AA HA HN N15 CA CB CO
1 M 4.6128 8.3509 128.1401 55.5746 33.1840 174.0504 
2 F 5.1658 9.1754 128.0914 56.8722 43.2068 172.6446 
3 Q 5.0880 7.8251 122.4598 54.4658 32.9175 174.3090 
4 Q 4.6980 8.4214 119.1251 54.3607 33.5503 173.9477 
5 E 5.1262 8.3247 122.6401 54.8529 31.9685 176.1557

NOE

There are 2 allowable formats of NOE input that can be used with this server, XPLOR NIH and Cyana format.

Example 1: XPLOR NIH Format:

  
  assign (resid  1  and name HA    ) (resid    2  and name HG2#  )   4.0   2.2  1.0
  assign (resid  1  and name HB1   ) (resid    2  and name HA  )   4.0   2.2  1.0
  assign (resid  1  and name HB2   ) (resid    2  and name HA  )   4.0   2.2  1.0
  assign (resid  1  and name HB#   ) (resid   70  and name HA  )   4.0   2.2  1.0
  assign (resid  1  and name HB1   ) (resid   70  and name HN  )   4.0   2.2  1.0
  assign (resid  1  and name HB2   ) (resid   70  and name HN  )   4.0   2.2  1.0
  assign (resid  2  and name HA    ) (resid    3  and name HN  )   2.2   0.4  0.5
  assign (resid  2  and name HB    ) (resid    3  and name HN  )   4.0   2.2  1.0
  assign (resid    2  and name HG2#  ) (resid    3  and name HN  )   4.0   2.2  1.0
  assign (resid    2  and name HA    ) (resid   70  and name HB#  )   4.0   2.2  1.0
  assign (resid    2  and name HA    ) (resid   99  and name HB2  )   4.0   2.2  1.0
  assign (resid  3  and name HA    ) (resid    4  and name HN  )   2.2   0.4  0.5
  assign (resid  3  and name HB1   ) (resid    4  and name HN  )   4.0   2.2  1.0
  assign (resid  3  and name HB2   ) (resid    4  and name HN  )   4.0   2.2  1.0
  assign (resid  3  and name HB2   ) (resid    4  and name HA  )   4.0   2.2  1.0
  assign (resid  3  and name HB1   ) (resid   99  and name HA    )   4.0   2.2  1.0
  assign (resid  3  and name HB1   ) (resid   99  and name HB1   )   4.0   2.2  1.0
  assign (resid  3  and name HB2   ) (resid   99  and name HB1   )   4.0   2.2  1.0
  assign (resid  3  and name HN    ) (resid   99  and name HB1  )   4.0   2.2  1.0
  assign (resid  3  and name HN    ) (resid   99  and name HB2  )   4.0   2.2  1.0
  assign (resid    4  and name HA    ) (resid    5  and name HD1   )   2.2   0.4   0.5
  assign (resid    4  and name HA    ) (resid    5  and name HD2   )   2.2   0.4   0.5
  assign (resid    4  and name HB    ) (resid    5  and name HD1   )   3.0   1.2   1.0
  assign (resid    4  and name HB    ) (resid    5  and name HD2   )   3.0   1.2   1.0
  assign (resid    4  and name HG1#  ) (resid    5  and name HD1   )   4.0   2.2   1.0
  assign (resid    4  and name HG1#  ) (resid    5  and name HD2   )   4.0   2.2   1.0
  assign (resid    4  and name HG2#  ) (resid    5  and name HD1   )   3.0   1.2   1.0
  assign (resid    4  and name HG2#  ) (resid    5  and name HD2   )   3.0   1.2   1.0
  assign (resid    4  and name HG2#  ) (resid    5  and name HB1   )   4.0   2.2   1.0
  assign (resid    4  and name HG2#  ) (resid    5  and name HB2   )   4.0   2.2   1.0
  assign (resid    4  and name HG2#  ) (resid    5  and name HG#   )   4.0   2.2   1.0
  assign (resid    5  and name HA    ) (resid    6  and name HD1   )   2.2   0.4   0.5
  assign (resid    5  and name HA    ) (resid    6  and name HD2   )   2.2   0.4   0.5
  assign (resid    5  and name HB1   ) (resid    6  and name HD1   )   4.0   2.2   1.0
  assign (resid    5  and name HB1   ) (resid    6  and name HD2   )   4.0   2.2   1.0
  assign (resid    5  and name HB2   ) (resid    6  and name HD1   )   4.0   2.2   1.0
  assign (resid    5  and name HB2   ) (resid    6  and name HD2   )   4.0   2.2   1.0
  assign (resid    5  and name HG#   ) (resid    6  and name HD1   )   4.0   2.2   1.0
  assign (resid    5  and name HG#   ) (resid    6  and name HD2   )   4.0   2.2   1.0
  assign (resid  6  and name HA    ) (resid    7  and name HN  )   3.0   1.2  1.0
  assign (resid  6  and name HA    ) (resid    7  and name HB#  )   4.0   2.2  1.0
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  assign (resid  6  and name HG#   ) (resid    7  and name HN  )   4.0   2.2  1.0
  assign (resid  6  and name HD#   ) (resid    7  and name HN  )   4.0   2.2  1.0
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  assign (resid  6  and name HA    ) (resid   10  and name HG2#  )   4.0   2.2  1.0
  assign (resid  6  and name HB#   ) (resid   10  and name HB  )   4.0   2.2  1.0
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  assign (resid    6  and name HD#   ) (resid  101  and name HB#   )   4.0   2.2   1.0
  assign (resid    6  and name HD#   ) (resid  101  and name HA    )   4.0   2.2   1.0
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  assign (resid    8  and name HD#   ) (resid  125  and name HA    )   5.0   3.2   1.0
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  assign (resid 17  and name HB#   ) (resid   89  and name HD1#  )   4.0   2.2  1.0
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  assign (resid 40  and name HD1#  ) (resid   94  and name HD2#  )   4.0   2.2  1.0
  assign (resid 40  and name HG2#  ) (resid   61  and name HG1#  )   4.0   2.2  1.0
  assign (resid 40  and name HG2#  ) (resid   61  and name HG2#  )   4.0   2.2  1.0
  assign (resid 40  and name HG2#  ) (resid   61  and name HB  )   4.0   2.2  1.0
  assign (resid 40  and name HG2#  ) (resid   85  and name HD1#  )   4.0   2.2  1.0
  assign (resid 41  and name HN    ) (resid   42  and name HN  )   4.0   2.2  1.0
  assign (resid 41  and name HA    ) (resid   42  and name HN  )   2.5   0.7  0.2
  assign (resid 41  and name HA    ) (resid   42  and name HB2  )   4.0   2.2  1.0
  assign (resid 41  and name HB#   ) (resid   42  and name HN  )   4.0   2.2  1.0
  assign (resid 41  and name HG#   ) (resid   42  and name HN  )   4.0   2.2  1.0
  assign (resid 41  and name HE#   ) (resid   42  and name HB1  )   5.0   3.2  1.0
  assign (resid 41  and name HB#   ) (resid   43  and name HN  )   5.0   3.2  1.0
  assign (resid 42  and name HA    ) (resid   43  and name HN  )   3.0   1.2  1.0
  assign (resid 42  and name HB2   ) (resid   43  and name HN  )   4.0   2.2  1.0
  assign (resid 42  and name HG#   ) (resid   43  and name HN  )   4.0   2.2  1.0
  assign (resid 42  and name HA    ) (resid   44  and name HN  )   4.0   2.2  1.0
  assign (resid 42  and name HG#   ) (resid   44  and name HN  )   4.0   2.2  1.0
  assign (resid 42  and name HB1   ) (resid   59  and name HA  )   5.0   3.2  1.0
  assign (resid 42  and name HB2   ) (resid   59  and name HA  )   5.0   3.2  1.0
  assign (resid 43  and name HN    ) (resid   44  and name HN  )   4.0   2.2  1.0
  assign (resid 43  and name HA    ) (resid   44  and name HN  )   3.0   1.2   1.0
  assign (resid 43  and name HB    ) (resid   44  and name HN  )   4.0   2.2  1.0
  assign (resid 43  and name HG2#  ) (resid   44  and name HN  )   4.0   2.2  1.0
  assign (resid 43  and name HG2#  ) (resid   82  and name HG#   )   4.0   2.2  1.0
  assign (resid 44  and name HN    ) (resid   45  and name HN  )   4.0   2.2  1.0
  assign (resid 44  and name HA    ) (resid   45  and name HN  )   2.5   0.7  0.2
  assign (resid 44  and name HB#   ) (resid   45  and name HN  )   4.0   2.2  1.0
  assign (resid 44  and name HG#   ) (resid   45  and name HN  )   4.0   2.2  1.0
  assign (resid 44  and name HD#   ) (resid   45  and name HN  )   4.0   2.2  1.0
  assign ((resid 44  and name HG# ) or (resid 47 and name HB#)) (resid  46  and name HN )  4.0  2.2  1.0
  assign (resid 45  and name HA    ) (resid   46  and name HN  )   2.5   0.7  0.2
  assign (resid 45  and name HB#   ) (resid   46  and name HN  )   4.0   2.2  1.0
  assign (resid 45  and name HG#   ) (resid   46  and name HN  )   4.0   2.2  1.0
  assign (resid 45  and name HA    ) (resid   47  and name HN  )   4.0   2.2  1.0
  assign (resid 45  and name HB#   ) (resid   47  and name HN  )   4.0   2.2  1.0
  assign (resid 45  and name HB#   ) (resid   48  and name HN  )   4.0   2.2  1.0
  assign (resid 45  and name HB#   ) (resid   49  and name HA  )   5.0   3.2  1.0
  assign (resid 45  and name HB#   ) (resid   49  and name HD#  )   4.0   2.2  1.0
  assign (resid 45  and name HG#   ) (resid   47  and name HN  )   4.0   2.2  1.0
  assign (resid 45  and name HG#   ) (resid   47  and name HB#  )   5.0   3.2  1.0
  assign (resid 45  and name HG#   ) (resid   49  and name HD#  )   4.0   2.2  1.0
  assign (resid 46  and name HN    ) (resid   47  and name HN  )   3.0   1.2  1.0
  assign (resid 46  and name HA    ) (resid   47  and name HN  )   4.0   2.2  1.0
  assign (resid 46  and name HB1   ) (resid   47  and name HN  )   4.0   2.2  1.0
  assign (resid 46  and name HB2   ) (resid   47  and name HN  )   4.0   2.2  1.0
  assign (resid 46  and name HB1   ) (resid   47  and name HB#  )   4.0   2.2  1.0
  assign (resid 46  and name HD#   ) (resid   47  and name HN  )   4.0   2.2  1.0
  assign (resid 46  and name HD#   ) (resid   84  and name HD1#  )   5.0   3.2  1.0
  assign (resid 46  and name HD#   ) (resid   84  and name HD2#  )   4.0   2.2  1.0
  assign (resid 46  and name HD#   ) (resid  105  and name HH2  )   4.0   2.2  1.0
  assign (resid 46  and name HD#   ) (resid  105  and name HZ2  )   4.0   2.2  1.0
  assign (resid 46  and name HD#   ) (resid  116  and name HB#  )   4.0   2.2  1.0
  assign (resid 46  and name HD#   ) (resid  117  and name HN  )   4.0   2.2  1.0
  assign (resid 46  and name HD#   ) (resid  117  and name HA  )   4.0   2.2  1.0
  assign (resid 46  and name HD#   ) (resid  117  and name HB  )   4.0   2.2  1.0
  assign (resid 46  and name HD#   ) (resid  117  and name HG2#  )   4.0   2.2  1.0
  assign (resid 46  and name HE#   ) (resid   84  and name HD2#  )   4.0   2.2  1.0
  assign (resid 46  and name HE#   ) (resid  105  and name HH2  )   4.0   2.2  1.0
  assign (resid 46  and name HE#   ) (resid  105  and name HZ3  )   4.0   2.2  1.0
  assign (resid   46  and name HE#   ) (resid  117  and name HN    )   4.0   2.2   1.0
  assign (resid 46  and name HE#   ) (resid  117  and name HA  )   4.0   2.2  1.0
  assign (resid 46  and name HE#   ) (resid  117  and name HG2#  )   4.0   2.2  1.0
  assign (resid 47  and name HN    ) (resid   48  and name HN  )   4.0   2.2  1.0
  assign (resid 47  and name HA    ) (resid   48  and name HN  )   3.0   1.2  1.0
  assign (resid 47  and name HA    ) (resid   48  and name HA#  )   4.0   2.2  1.0
  assign (resid 47  and name HB#   ) (resid   48  and name HN  )   4.0   2.2  1.0
  assign (resid 47  and name HB#   ) (resid   48  and name HA#  )   4.0   2.2  1.0
  assign (resid 47  and name HG1   ) (resid   48  and name HN  )   4.0   2.2  1.0
  assign (resid 47  and name HG2   ) (resid   48  and name HN  )   4.0   2.2  1.0
  assign (resid 47  and name HA    ) (resid   49  and name HN  )   4.0   2.2  1.0
  assign (resid 47  and name HB#   ) (resid   49  and name HN  )   5.0   3.2  1.0
  assign (resid 47  and name HG#   ) (resid   49  and name HN  )   5.0   3.2  1.0
  assign (resid 47  and name HG#   ) (resid   49  and name HD#  )   5.0   3.2  1.0
  assign (resid 48  and name HN    ) (resid   49  and name HN  )   3.0   1.2  1.0
  assign (resid 48  and name HA1   ) (resid   49  and name HN  )   4.0   2.2  1.0
  assign (resid 48  and name HA2   ) (resid   49  and name HN  )   4.0   2.2  1.0
  assign (resid 48  and name HA#   ) (resid   49  and name HA  )   4.0   2.2  1.0
  assign (resid 48  and name HA#   ) (resid   49  and name HD#  )   4.0   2.2  1.0
  assign (resid 48  and name HN    ) (resid   50  and name HN  )   4.0   2.2  1.0
  assign (resid 48  and name HA#   ) (resid   50  and name HN  )   4.0   2.2  1.0
  assign (resid 48  and name HA#   ) (resid   51  and name HN  )   4.0   2.2  1.0
  assign (resid 48  and name HA#   ) (resid   51  and name HA  )   4.0   2.2  1.0
  assign (resid 48  and name HA#   ) (resid   51  and name HB#  )   4.0   2.2  1.0
  assign (resid 48  and name HA#   ) (resid   52  and name HN  )   5.0   3.2  1.0
  assign (resid 48  and name HB#   ) (resid   54  and name HN  )   5.0   3.2  1.0
  assign (resid 49  and name HN    ) (resid   50  and name HN  )   4.0   2.2  1.0
  assign (resid 49  and name HA    ) (resid   50  and name HN  )   3.0   1.2  1.0
  assign (resid 49  and name HA    ) (resid   50  and name HG#  )   5.0   3.2  1.0
  assign (resid 49  and name HB1   ) (resid   50  and name HN  )   4.0   2.2  1.0
  assign (resid 49  and name HB2   ) (resid   50  and name HN  )   3.0   1.2  1.0
  assign (resid 49  and name HB2   ) (resid   50  and name HG#  )   5.0   3.2  1.0
  assign (resid 49  and name HD#   ) (resid   50  and name HN  )   4.0   2.2  1.0
  assign (resid 49  and name HN    ) (resid   51  and name HN  )   5.0   3.2  1.0
  assign (resid 49  and name HN    ) (resid   52  and name HN  )   4.0   2.2  1.0
  assign (resid 49  and name HA    ) (resid   51  and name HN  )   4.0   2.2  1.0
  assign (resid 49  and name HA    ) (resid   52  and name HN  )   4.0   2.2  1.0
  assign (resid 49  and name HA    ) (resid   52  and name HB#  )   5.0   3.2  1.0
  assign (resid 49  and name HA    ) (resid   52  and name HG  )   5.0   3.2  1.0
  assign (resid 49  and name HB#   ) (resid   52  and name HA  )   5.0   3.2  1.0
  assign (resid 49  and name HB2   ) (resid   52  and name HD1#  )   5.0   3.2  1.0
  assign (resid 50  and name HN    ) (resid   51  and name HN  )   3.0   1.2  1.0
  assign (resid 50  and name HA    ) (resid   51  and name HN  )   3.0   1.2  1.0
  assign (resid 50  and name HA    ) (resid   51  and name HB#  )   4.0   2.2  1.0
  assign (resid 50  and name HB1   ) (resid   51  and name HN  )   4.0   2.2  1.0
  assign (resid 50  and name HB2   ) (resid   51  and name HN  )   4.0   2.2  1.0
  assign (resid 50  and name HB#   ) (resid   51  and name HA  )   4.0   2.2  1.0
  assign (resid 50  and name HB#   ) (resid   51  and name HB#  )   4.0   2.2  1.0
  assign (resid 50  and name HG#   ) (resid   51  and name HN  )   4.0   2.2  1.0
  assign (resid 50  and name HG#   ) (resid   51  and name HA  )   4.0   2.2  1.0
  assign (resid 50  and name HB#   ) (resid   52  and name HN  )   5.0   3.2  1.0
  assign (resid 51  and name HA    ) (resid   52  and name HN  )   3.0   1.2  1.0
  assign (resid 51  and name HN    ) (resid   52  and name HN  )   3.0   1.2  1.0
  assign (resid 51  and name HB#   ) (resid   52  and name HN  )   4.0   2.2  1.0
  assign (resid 51  and name HN    ) (resid   53  and name HN  )   5.0   3.2  1.0
  assign (resid 51  and name HB#   ) (resid   53  and name HN  )   4.0   2.2  1.0
  assign (resid 51  and name HB#   ) (resid   53  and name HA#  )   5.0   3.2  1.0
  assign (resid 51  and name HB#   ) (resid   89  and name HD1#  )   3.0   1.2  1.0
  assign (resid 51  and name HB#   ) (resid   89  and name HD2#  )   4.0   2.2  1.0
  assign (resid 52  and name HN    ) (resid   53  and name HN  )   2.5   0.7   0.8
  assign (resid 52  and name HA    ) (resid   53  and name HN  )   3.0   1.2  1.0
  assign (resid 52  and name HB#   ) (resid   53  and name HN  )   4.0   2.2  1.0
  assign (resid 52  and name HG    ) (resid   53  and name HN  )   4.0   2.2  1.0
  assign (resid 52  and name HD#   ) (resid   53  and name HN  )   4.0   2.2  1.0
  assign (resid 52  and name HA    ) (resid   54  and name HN  )   4.0   2.2  1.0
  assign (resid 52  and name HB#   ) (resid   54  and name HN  )   4.0   2.2  1.0
  assign (resid 52  and name HA    ) (resid   57  and name HB#  )   5.0   3.2  1.0
  assign (resid 53  and name HN    ) (resid   54  and name HN  )   3.0   1.2  1.0
  assign (resid 53  and name HA1   ) (resid   54  and name HN  )   4.0   2.2  1.0
  assign (resid 53  and name HA2   ) (resid   54  and name HN  )   4.0   2.2  1.0
  assign (resid 53  and name HN    ) (resid   55  and name HN  )   4.0   2.2  1.0
  assign (resid 53  and name HN    ) (resid   56  and name HN  )   5.0   3.2  1.0
  assign (resid 53  and name HA#   ) (resid   55  and name HN  )   4.0   2.2  1.0
  assign (resid 53  and name HA#   ) (resid   55  and name HB#  )   5.0   3.2  1.0
  assign (resid 53  and name HA#   ) (resid   57  and name HB#  )   4.0   2.2  1.0
  assign (resid 54  and name HN    ) (resid   55  and name HN  )   3.0   1.2  1.0
  assign (resid 54  and name HA    ) (resid   55  and name HN  )   3.0   1.2  1.0

Example 2: Cyana Format:

 1 MET  HA      2 GLN  HN      2.93 
1 MET  HB2     2 GLN  HN      3.86 
1 MET  HB2    63 LYS+ HA      5.50 
1 MET  HB3     2 GLN  HN      3.86 
1 MET  HB3    63 LYS+ HA      5.50 
1 MET  QB      2 GLN  HN      3.42 
1 MET  HG2     3 ILE  QG2     6.25 
1 MET  HG2    17 VAL  QG2     5.29 
1 MET  HG2    63 LYS+ HA      5.50 
1 MET  HG3     3 ILE  QG2     6.25 
1 MET  HG3    17 VAL  QG2     5.29 
1 MET  HG3    63 LYS+ HA      5.50 
1 MET  QG      2 GLN  HN      6.38 
1 MET  QG     17 VAL  QG2     5.15 
1 MET  QG     18 GLU- HA      6.38 
1 MET  QG     63 LYS+ HA      5.35 
1 MET  QE     19 PRO  HA      5.47 
1 MET  QE     19 PRO  QB      7.28 
2 GLN  HN      2 GLN  HB2     3.45 
2 GLN  HN      2 GLN  HB3     3.45 
2 GLN  HN      2 GLN  HG2     4.60 
2 GLN  HN      2 GLN  HG3     4.60 
2 GLN  HN      3 ILE  QG2     6.53 
2 GLN  HN     63 LYS+ HA      4.48 
2 GLN  HA      3 ILE  HN      2.80 
2 GLN  HA      3 ILE  QG2     6.40 
2 GLN  HA      3 ILE  QG1     6.38 
2 GLN  HA     15 LEU  HN      4.63 
2 GLN  HA     16 GLU- HA      3.39 
2 GLN  HA     17 VAL  HN      3.92 
2 GLN  HA     17 VAL  QG2     6.53 
2 GLN  HB2     2 GLN  HE21    7.25 
2 GLN  HB2     2 GLN  HE22    7.25 
2 GLN  HB2     3 ILE  HN      3.98 
2 GLN  HB2    14 THR  QG2     6.40 
2 GLN  HB3     2 GLN  HE21    7.25 
2 GLN  HB3     2 GLN  HE22    7.25 
2 GLN  HB3     3 ILE  HN      3.98 
2 GLN  HB3    14 THR  QG2     6.40 
2 GLN  QB     14 THR  QG2     6.10 
2 GLN  HG2     3 ILE  HN      5.38 
2 GLN  HG2    14 THR  QG2     5.85 
2 GLN  HG3     3 ILE  HN      5.38 
2 GLN  HG3    14 THR  QG2     5.85 
2 GLN  QG      3 ILE  HN      5.17 
2 GLN  QG     14 THR  QG2     5.57 
2 GLN  HE21   14 THR  QG2     6.31 
2 GLN  HE22   14 THR  QG2     6.31 
3 ILE  HN      3 ILE  HG12    4.14 
3 ILE  HN      3 ILE  HG13    4.14 
3 ILE  HN      3 ILE  QG1     3.94 
3 ILE  HN      3 ILE  QD1     6.53 
3 ILE  HN     14 THR  HA      4.54 
3 ILE  HN     14 THR  QG2     6.53 
3 ILE  HN     15 LEU  HN      3.52 
3 ILE  HN     15 LEU  QB      5.95 
3 ILE  HN     16 GLU- HA      3.70 
3 ILE  HN     17 VAL  QG2     6.31 
3 ILE  HA      4 PHE  HN      3.08 
3 ILE  HA     64 GLU- HN      3.70 
3 ILE  HA     64 GLU- HA      3.73 
3 ILE  HA     65 SER  HN      4.01 
3 ILE  HA     67 LEU  QD1     5.50 
3 ILE  HB      4 PHE  HN      3.02 
3 ILE  HB     61 ILE  QG2     6.53 
3 ILE  HB     67 LEU  HN      5.50 
3 ILE  HB     67 LEU  QB      6.38 
3 ILE  HB     67 LEU  QD1     4.45 
3 ILE  HB     67 LEU  QD2     4.64 
3 ILE  QG2     4 PHE  HN      4.76 
3 ILE  QG2    17 VAL  QG2     7.56 
3 ILE  QG2    61 ILE  QG2     6.90 
3 ILE  QG2    63 LYS+ HA      5.85 
3 ILE  QG2    64 GLU- HN      5.57 
3 ILE  QG2    64 GLU- HA      6.53 
3 ILE  QG2    65 SER  HN      4.76 
3 ILE  QG2    65 SER  QB      7.41 
3 ILE  QG2    67 LEU  QD2     5.76 
3 ILE  HG12    4 PHE  HN      5.16 
3 ILE  HG12   17 VAL  QG2     6.00 
3 ILE  HG12   67 LEU  QD2     6.34 
3 ILE  HG13    4 PHE  HN      5.16 
3 ILE  HG13   17 VAL  QG2     6.00 
3 ILE  HG13   67 LEU  QD2     6.34 
3 ILE  QG1     4 PHE  HN      4.93 
3 ILE  QG1    15 LEU  HN      6.38 
3 ILE  QG1    15 LEU  QB      6.04 
3 ILE  QG1    17 VAL  QG2     5.77 
3 ILE  QG1    67 LEU  QD2     6.00 
3 ILE  QD1    15 LEU  HN      6.43 
3 ILE  QD1    15 LEU  QB      7.41 
3 ILE  QD1    17 VAL  QG2     6.94 
3 ILE  QD1    67 LEU  QB      7.40 
4 PHE  HN      4 PHE  HB2     3.83 
4 PHE  HN      4 PHE  HB3     3.83 
4 PHE  HN      4 PHE  QB      3.57 
4 PHE  HN     66 THR  HA      3.83 
4 PHE  HN     67 LEU  HN      4.26 
4 PHE  HN     67 LEU  QD1     6.53 
4 PHE  HA      5 VAL  HN      2.93 
4 PHE  HA      5 VAL  QG1     5.78 
4 PHE  HA      5 VAL  QG2     6.53 
4 PHE  HA     12 THR  QG2     5.60 
4 PHE  HA     14 THR  HA      3.36 
4 PHE  HA     14 THR  QG2     6.53 
4 PHE  HA     15 LEU  HN      3.92 
4 PHE  HB2    12 THR  QG2     5.66 
4 PHE  HB2    66 THR  HA      4.97 
4 PHE  HB2    66 THR  QG2     6.28 
4 PHE  HB3    12 THR  QG2     5.66 
4 PHE  HB3    66 THR  HA      4.97 
4 PHE  HB3    66 THR  QG2     6.28 
4 PHE  QB     12 THR  QG2     5.34 
4 PHE  QB     66 THR  HA      4.56 
4 PHE  QB     66 THR  QG2     6.02 
4 PHE  QB     67 LEU  HN      6.26 
4 PHE  QD      5 VAL  HN      5.39 
4 PHE  QD     12 THR  QG2     5.67 
4 PHE  QD     14 THR  HA      4.86 
4 PHE  QD     14 THR  HB      5.36 
4 PHE  QD     14 THR  QG2     6.05 
4 PHE  QD     64 GLU- HA      5.98 
4 PHE  QD     66 THR  HA      5.64 
4 PHE  QE     14 THR  QG2     5.89 
4 PHE  QE     64 GLU- HA      5.08 
4 PHE  QE     64 GLU- HB2     5.11 
4 PHE  QE     64 GLU- HB3     5.11 
4 PHE  QE     64 GLU- QB      4.96 
4 PHE  QE     64 GLU- HG2     5.89 
4 PHE  QE     64 GLU- HG3     5.89 
4 PHE  QE     64 GLU- QG      5.50 
4 PHE  HZ     14 THR  QG2     4.42 
5 VAL  HN      5 VAL  HB      2.93 
5 VAL  HN      5 VAL  QG1     4.67 
5 VAL  HN     12 THR  QG2     6.28 
5 VAL  HN     13 ILE  HN      3.89 
5 VAL  HN     13 ILE  HB      5.19 
5 VAL  HN     13 ILE  QG2     6.03 
5 VAL  HN     14 THR  HA      4.04 
5 VAL  HN     14 THR  QG2     6.53 
5 VAL  HA      6 LYS+ HN      3.02 
5 VAL  HA     66 THR  QG2     6.25 
5 VAL  HA     67 LEU  HN      3.36 
5 VAL  HA     67 LEU  QB      5.91 
5 VAL  HB      6 LYS+ HN      4.42 
5 VAL  HB     13 ILE  HN      5.34 
5 VAL  HB     30 ILE  QD1     5.75 
5 VAL  HB     67 LEU  QB      6.38 
5 VAL  HB     69 LEU  HB2     5.50 
5 VAL  HB     69 LEU  HB3     5.50 
5 VAL  HB     69 LEU  QB      5.33 
5 VAL  QG1     6 LYS+ HN      5.13 
5 VAL  QG1     6 LYS+ HA      6.53 
5 VAL  QG1    13 ILE  HN      6.03 
5 VAL  QG1    30 ILE  QD1     7.56 
5 VAL  QG1    67 LEU  QB      5.92 
5 VAL  QG1    69 LEU  HN      6.31 
5 VAL  QG1    69 LEU  HB2     5.41 
5 VAL  QG1    69 LEU  HB3     5.41 
5 VAL  QG1    69 LEU  QB      5.17 
5 VAL  QG2     6 LYS+ HN      6.53 
5 VAL  QG2    13 ILE  HB      5.69 
5 VAL  QG2    67 LEU  QB      6.60 
5 VAL  QG2    69 LEU  QB      6.97 
5 VAL  QG2    69 LEU  QD1     6.22 
6 LYS+ HN      6 LYS+ HB2     3.73 
6 LYS+ HN      6 LYS+ HB3     3.73 
6 LYS+ HN      6 LYS+ QB      3.52 
6 LYS+ HN     66 THR  QG2     6.34 
6 LYS+ HN     68 HIS  HA      3.76 
6 LYS+ HN     69 LEU  HN      4.32 
6 LYS+ HA      6 LYS+ HG2     4.20 
6 LYS+ HA      6 LYS+ HG3     4.20 
6 LYS+ HA      6 LYS+ QG      3.87 
6 LYS+ HA      6 LYS+ QD      6.38 
6 LYS+ HA      7 THR  HN      2.99 
6 LYS+ HA     12 THR  HA      3.33 
6 LYS+ HA     12 THR  QG2     6.09 
6 LYS+ HA     13 ILE  HN      3.95 
6 LYS+ QB      7 THR  HN      4.74 
6 LYS+ QB     66 THR  QG2     6.69 
6 LYS+ QB     68 HIS  HA      6.38 
6 LYS+ HG2    10 GLY  HA1     7.19 
6 LYS+ HG2    10 GLY  HA2     7.19 
6 LYS+ HG2    12 THR  HA      5.07 
6 LYS+ HG3    10 GLY  HA1     7.19 
6 LYS+ HG3    10 GLY  HA2     7.19 
6 LYS+ HG3    12 THR  HA      5.07 
6 LYS+ QG     10 GLY  QA      5.78 
6 LYS+ QG     12 THR  HA      4.82 
6 LYS+ QG     12 THR  QG2     6.97 
6 LYS+ QG     66 THR  QG2     7.00 
6 LYS+ QD     66 THR  QG2     6.50 
7 THR  HN      7 THR  QG2     4.79 
7 THR  HN     11 LYS+ HN      4.01 
7 THR  HN     11 LYS+ QB      4.99 
7 THR  HN     12 THR  HA      4.11 
7 THR  HA      8 LEU  HN      3.21 
7 THR  HA      8 LEU  QB      4.99 
7 THR  HA      8 LEU  QD1     6.53 
7 THR  HA      9 THR  HN      4.32 
7 THR  HA     69 LEU  HN      3.83 
7 THR  HA     69 LEU  QB      5.79 
7 THR  HB      8 LEU  HN      3.45 
7 THR  HB      9 THR  HN      3.92 
7 THR  QG2    11 LYS+ QB      6.17 
7 THR  QG2    36 ILE  QD1     7.56 
7 THR  QG2    69 LEU  QD2     6.94 
8 LEU  HN      8 LEU  HB2     3.61 
8 LEU  HN      8 LEU  HB3     3.61 
8 LEU  HN      8 LEU  QB      3.36 
8 LEU  HN      8 LEU  HG      4.63 
8 LEU  HN      8 LEU  QD1     6.53 
8 LEU  HN      9 THR  HN      3.70 
8 LEU  HN     10 GLY  HN      4.82 
8 LEU  HA      8 LEU  QD1     5.32 
8 LEU  HA      8 LEU  QD2     5.23 
8 LEU  HA     10 GLY  HN      4.38 
8 LEU  HB2     9 THR  HN      4.14 
8 LEU  HB2    70 VAL  HA      5.00 
8 LEU  HB3     9 THR  HN      4.14 
8 LEU  HB3    70 VAL  HA      5.00 
8 LEU  QB     70 VAL  HA      4.77 
9 THR  HN      9 THR  QG2     4.88 
9 THR  HN     10 GLY  HN      3.58 
9 THR  QG2    10 GLY  HN      5.60 
9 THR  QG2    11 LYS+ QB      5.30 
10 GLY  HN     11 LYS+ HN      3.79 
10 GLY  HA1    11 LYS+ HN      3.64 
10 GLY  HA2    11 LYS+ HN      3.64 
11 LYS+ HN     11 LYS+ HB2     3.48 
11 LYS+ HN     11 LYS+ HB3     3.48 
11 LYS+ HN     11 LYS+ QB      3.21 
11 LYS+ HN     11 LYS+ QG      6.16 
11 LYS+ HN     11 LYS+ QD      6.38 
11 LYS+ HA     11 LYS+ HG2     4.26 
11 LYS+ HA     11 LYS+ HG3     4.26 
11 LYS+ HA     11 LYS+ QD      5.54 
11 LYS+ HA     12 THR  HN      2.77 
11 LYS+ HB2    12 THR  HN      4.11 
11 LYS+ HB3    12 THR  HN      4.11 
11 LYS+ QB     11 LYS+ QE      7.26 
11 LYS+ QB     12 THR  HN      3.87 
11 LYS+ HG2    12 THR  HN      5.16 
11 LYS+ HG3    12 THR  HN      5.16 
11 LYS+ QG     12 THR  HN      4.84 
11 LYS+ QG     13 ILE  QD1     7.07 
11 LYS+ QD     12 THR  HN      6.38 
12 THR  HN     12 THR  HB      3.24 
12 THR  HN     13 ILE  HN      5.00 
12 THR  HA     13 ILE  HN      2.93 
12 THR  HA     13 ILE  HB      4.54 
12 THR  HB     13 ILE  HN      4.79 
12 THR  QG2    13 ILE  HN      5.29 
12 THR  QG2    14 THR  HN      6.53 
13 ILE  HN     13 ILE  HB      3.42 
13 ILE  HN     13 ILE  HG12    5.22 
13 ILE  HN     13 ILE  HG13    5.22 
13 ILE  HN     13 ILE  QG1     4.84 
13 ILE  HN     13 ILE  QD1     6.53 
13 ILE  HA     13 ILE  HG12    4.26 
13 ILE  HA     13 ILE  HG13    4.26 
13 ILE  HA     14 THR  HN      2.83 
13 ILE  QG2    14 THR  HN      5.44 
13 ILE  QG2    30 ILE  HA      5.72 
13 ILE  QG2    33 LYS+ HB2     6.53 
13 ILE  QG2    33 LYS+ HB3     6.53 
13 ILE  QG2    33 LYS+ QG      7.40 
13 ILE  QG2    33 LYS+ QD      7.40 
13 ILE  HG12   14 THR  HN      5.50 
13 ILE  HG13   14 THR  HN      5.50 
13 ILE  QD1    34 GLU- QG      6.91 
14 THR  HN     14 THR  HB      3.33 
14 THR  HA     15 LEU  HN      2.90 
14 THR  HB     15 LEU  HN      3.92 
14 THR  QG2    15 LEU  HN      4.61 
15 LEU  HA     15 LEU  QD1     6.53 
15 LEU  HA     15 LEU  QD2     4.39 
15 LEU  HA     16 GLU- HN      2.74 
15 LEU  QB     16 GLU- HN      4.67 
15 LEU  QB     17 VAL  QG1     6.60 
15 LEU  QB     29 LYS+ QB      7.25 
15 LEU  QB     30 ILE  QG1     7.22 
15 LEU  HG     17 VAL  QG1     5.54 
15 LEU  QD1    16 GLU- HN      6.47 
15 LEU  QD1    29 LYS+ HA      6.12 
15 LEU  QD1    29 LYS+ HB2     5.57 
15 LEU  QD1    29 LYS+ HB3     5.57 
15 LEU  QD1    29 LYS+ QB      5.24 
15 LEU  QD1    29 LYS+ QG      6.79 
15 LEU  QD1    29 LYS+ QD      6.04 
15 LEU  QD2    16 GLU- HN      5.60 
15 LEU  QD2    29 LYS+ QB      5.92 
15 LEU  QD2    29 LYS+ QG      6.51 
15 LEU  QD2    29 LYS+ QE      6.51 
15 LEU  QD2    30 ILE  HA      5.57 
15 LEU  QD2    33 LYS+ QB      7.41 
15 LEU  QD2    33 LYS+ QG      7.40 
15 LEU  QD2    33 LYS+ QD      6.78 
16 GLU- HN     16 GLU- HB2     3.55 
16 GLU- HN     16 GLU- HB3     3.55 
16 GLU- HN     16 GLU- QB      3.37 
16 GLU- HN     16 GLU- HG2     5.44 
16 GLU- HN     16 GLU- HG3     5.44 
16 GLU- HN     16 GLU- QG      5.24 
16 GLU- HN     17 VAL  QG1     6.53 
16 GLU- HN     17 VAL  QG2     6.53 
16 GLU- HA     17 VAL  HN      2.74 
16 GLU- HA     17 VAL  QG1     6.12 
16 GLU- HA     17 VAL  QG2     5.88 
16 GLU- HB2    17 VAL  HN      4.35 
16 GLU- HB3    17 VAL  HN      4.35 
16 GLU- HG2    17 VAL  HN      5.50 
16 GLU- HG3    17 VAL  HN      5.50 
16 GLU- QG     17 VAL  HN      5.35 
17 VAL  HN     17 VAL  QG2     4.54 
17 VAL  HA     18 GLU- HN      2.99 
17 VAL  HA     18 GLU- QG      6.38 
17 VAL  HA     29 LYS+ HE2     5.50 
17 VAL  HA     29 LYS+ HE3     5.50 
17 VAL  HA     29 LYS+ QE      5.15 
17 VAL  HB     18 GLU- HN      2.86 
17 VAL  HB     21 ASP- QB      5.85 
17 VAL  HB     26 VAL  QG1     4.70 
17 VAL  HB     56 LEU  QD1     5.07 
17 VAL  HB     56 LEU  QD2     6.53 
17 VAL  QG1    18 GLU- HN      5.10 
17 VAL  QG1    26 VAL  HA      5.23 
17 VAL  QG1    29 LYS+ QB      7.41 
17 VAL  QG1    29 LYS+ QD      5.89 
17 VAL  QG1    29 LYS+ QE      5.52 
17 VAL  QG1    56 LEU  QD1     5.29 
17 VAL  QG2    18 GLU- HN      5.57 
17 VAL  QG2    26 VAL  QG1     6.87 
17 VAL  QG2    26 VAL  QG2     7.56 
17 VAL  QG2    56 LEU  QB      7.38 
17 VAL  QG2    56 LEU  QD1     6.78 
17 VAL  QG2    56 LEU  QD2     6.78 
18 GLU- HN     18 GLU- HB2     3.55 
18 GLU- HN     18 GLU- HB3     3.55 
18 GLU- HN     18 GLU- HG2     4.97 
18 GLU- HN     18 GLU- HG3     4.97 
18 GLU- HN     19 PRO  QD      6.38 
18 GLU- HN     21 ASP- HN      4.14 
18 GLU- HN     21 ASP- HB2     4.20 
18 GLU- HN     21 ASP- HB3     4.20 
18 GLU- HN     21 ASP- QB      3.92 
18 GLU- HN     56 LEU  QD1     6.53 
18 GLU- HA     19 PRO  HG2     5.50 
18 GLU- HA     19 PRO  HG3     5.50 
18 GLU- HA     19 PRO  HD2     3.55 
18 GLU- HA     19 PRO  HD3     3.55 
18 GLU- HA     19 PRO  QD      3.30 
18 GLU- HA     20 SER  HN      4.51 
18 GLU- HB2    19 PRO  HD2     4.69 
18 GLU- HB2    19 PRO  HD3     4.69 
18 GLU- HB2    20 SER  HN      3.67 
18 GLU- HB2    21 ASP- HN      4.26 
18 GLU- HB3    19 PRO  HD2     4.69 
18 GLU- HB3    19 PRO  HD3     4.69 
18 GLU- HB3    20 SER  HN      3.67 
18 GLU- HB3    21 ASP- HN      4.26 
18 GLU- QB     19 PRO  QG      6.69 
18 GLU- QB     19 PRO  QD      4.34 
18 GLU- QB     20 SER  HN      3.49 
18 GLU- QB     21 ASP- HN      3.86 
18 GLU- HG2    19 PRO  HD2     7.25 
18 GLU- HG2    19 PRO  HD3     7.25 
18 GLU- HG3    19 PRO  HD2     7.25 
18 GLU- HG3    19 PRO  HD3     7.25 
18 GLU- QG     19 PRO  QD      6.32 
19 PRO  HA     21 ASP- HN      3.98 
19 PRO  HA     56 LEU  HB2     4.63 
19 PRO  HA     56 LEU  HB3     4.63 
19 PRO  HA     56 LEU  QB      4.24 
19 PRO  HA     56 LEU  QD1     5.94 
19 PRO  HA     57 SER  HN      4.17 
19 PRO  HB2    57 SER  HB2     5.16 
19 PRO  HB2    57 SER  HB3     5.16 
19 PRO  HB3    57 SER  HB2     5.16 
19 PRO  HB3    57 SER  HB3     5.16 
19 PRO  QB     20 SER  HN      4.38 
19 PRO  QB     20 SER  HA      5.11 
19 PRO  QB     57 SER  HA      5.73 
19 PRO  QB     57 SER  QB      4.85 
19 PRO  HG2    20 SER  HN      5.50 
19 PRO  HG3    20 SER  HN      5.50 
19 PRO  QG     57 SER  QB      7.25 
19 PRO  HD2    20 SER  HN      5.50 
19 PRO  HD3    20 SER  HN      5.50 
19 PRO  QD     20 SER  HN      5.08 
20 SER  HN     20 SER  HB2     3.64 
20 SER  HN     20 SER  HB3     3.64 
20 SER  HN     21 ASP- HN      3.21 
20 SER  HA     21 ASP- HN      3.52 
20 SER  HA     55 THR  HB      3.92 
20 SER  HA     55 THR  QG2     4.79 
20 SER  HA     57 SER  HB2     4.32 
20 SER  HA     57 SER  HB3     4.32 
20 SER  HA     57 SER  QB      4.14 
20 SER  HB2    21 ASP- HN      4.79 
20 SER  HB3    21 ASP- HN      4.79 
21 ASP- HN     21 ASP- QB      3.55 
21 ASP- HN     56 LEU  QB      6.38 
21 ASP- HN     56 LEU  QD1     5.57 
21 ASP- HA     22 THR  HN      2.71 
21 ASP- HA     22 THR  QG2     5.63 
21 ASP- HA     25 ASN  HB2     4.26 
21 ASP- HA     25 ASN  HB3     4.26 
21 ASP- HA     25 ASN  QB      4.09 
21 ASP- HB2    22 THR  HN      3.79 
21 ASP- HB2    25 ASN  HB2     6.69 
21 ASP- HB2    25 ASN  HB3     6.69 
21 ASP- HB2    26 VAL  QG2     6.03 
21 ASP- HB2    56 LEU  QD1     5.44 
21 ASP- HB3    22 THR  HN      3.79 
21 ASP- HB3    25 ASN  HB2     6.69 
21 ASP- HB3    25 ASN  HB3     6.69 
21 ASP- HB3    26 VAL  QG2     6.03 
21 ASP- HB3    56 LEU  QD1     5.44 
21 ASP- QB     22 THR  HN      3.57 
21 ASP- QB     25 ASN  QB      5.27 
21 ASP- QB     26 VAL  HN      6.38 
21 ASP- QB     26 VAL  QG2     5.86 
21 ASP- QB     56 LEU  HG      6.38 
21 ASP- QB     56 LEU  QD1     5.26 
22 THR  HN     22 THR  QG2     4.61 
22 THR  HN     25 ASN  HB2     3.45 
22 THR  HN     25 ASN  HB3     3.45 
22 THR  HN     55 THR  QG2     6.53 
22 THR  HA     23 ILE  HN      3.36 
22 THR  HA     23 ILE  QG1     6.38 
22 THR  HA     55 THR  HA      3.05 
22 THR  HA     55 THR  HB      5.13 
22 THR  HA     55 THR  QG2     5.54 
22 THR  HA     56 LEU  HN      3.86 
22 THR  HB     23 ILE  HN      3.52 
22 THR  HB     24 GLU- HN      4.17 
22 THR  HB     24 GLU- QB      6.38 
22 THR  HB     25 ASN  HN      4.14 
22 THR  HB     55 THR  HA      5.50 
22 THR  QG2    25 ASN  HN      6.53 
22 THR  QG2    25 ASN  QB      7.41 
22 THR  QG2    55 THR  HA      5.66 
23 ILE  HN     23 ILE  HB      3.42 
23 ILE  HN     23 ILE  QG1     4.80 
23 ILE  HN     23 ILE  QD1     5.69 
23 ILE  HN     24 GLU- HN      4.17 
23 ILE  HN     52 ASP- HA      3.98 
23 ILE  HN     54 ARG+ HN      4.11 
23 ILE  HN     55 THR  HA      3.86 
23 ILE  HA     23 ILE  QD1     4.76 
23 ILE  HA     26 VAL  HN      3.70 
23 ILE  HA     26 VAL  HB      3.36 
23 ILE  HA     26 VAL  QG1     6.53 
23 ILE  HA     26 VAL  QG2     5.35 
23 ILE  HA     27 LYS+ HN      4.57 
23 ILE  HA     56 LEU  QD2     5.29 
23 ILE  HB     24 GLU- HN      4.45 
23 ILE  HB     51 GLU- HA      5.50 
23 ILE  HB     52 ASP- HN      5.50 
23 ILE  HB     52 ASP- HA      3.79 
23 ILE  HB     52 ASP- QB      6.38 
23 ILE  HB     54 ARG+ HN      5.25 
23 ILE  QG2    24 GLU- HA      6.25 
23 ILE  QG2    26 VAL  HB      6.53 
23 ILE  QG2    27 LYS+ HN      6.03 
23 ILE  QG2    27 LYS+ QG      5.33 
23 ILE  QG2    27 LYS+ HE2     4.95 
23 ILE  QG2    27 LYS+ HE3     4.95 
23 ILE  QG2    27 LYS+ QE      4.76 
23 ILE  QG2    43 LEU  QB      5.70 
23 ILE  QG2    50 LEU  HN      6.40 
23 ILE  QG2    50 LEU  QB      6.63 
23 ILE  QG2    50 LEU  QD1     7.56 
23 ILE  QG2    51 GLU- HN      6.53 
23 ILE  QG2    52 ASP- HN      6.43 
23 ILE  QG2    52 ASP- HA      4.54 
23 ILE  QG2    54 ARG+ HN      6.53 
23 ILE  HG12   59 TYR  QE      4.81 
23 ILE  HG13   59 TYR  QE      4.81 
23 ILE  QG1    50 LEU  QB      7.09 
23 ILE  QG1    51 GLU- HN      6.16 
23 ILE  QG1    52 ASP- HA      6.38 
23 ILE  QG1    59 TYR  QD      5.92 
23 ILE  QG1    59 TYR  QE      4.59 
23 ILE  QD1    26 VAL  HB      6.53 
23 ILE  QD1    26 VAL  QG2     7.56 
23 ILE  QD1    43 LEU  QB      7.13 
23 ILE  QD1    43 LEU  QD1     7.56 
23 ILE  QD1    50 LEU  HB2     6.53 
23 ILE  QD1    50 LEU  HB3     6.53 
23 ILE  QD1    50 LEU  QB      5.99 
23 ILE  QD1    51 GLU- HN      6.43 
23 ILE  QD1    56 LEU  HN      6.53 
23 ILE  QD1    56 LEU  HA      5.81 
23 ILE  QD1    56 LEU  HG      6.53 
23 ILE  QD1    56 LEU  QD1     7.25 
23 ILE  QD1    59 TYR  QD      6.28 
23 ILE  QD1    59 TYR  QE      6.33 
24 GLU- HN     24 GLU- QG      6.38 
24 GLU- HN     25 ASN  HN      3.86 
24 GLU- HN     52 ASP- HA      4.26 
24 GLU- HA     27 LYS+ HN      4.23 
24 GLU- HA     27 LYS+ HB2     3.79 
24 GLU- HA     27 LYS+ HB3     3.79 
24 GLU- HA     27 LYS+ QB      3.60 
24 GLU- HA     28 ALA  HN      4.54 
24 GLU- HA     28 ALA  QB      5.57 
24 GLU- HA     52 ASP- HA      4.04 
24 GLU- HA     52 ASP- QB      6.38 
24 GLU- QB     25 ASN  HN      4.52 
24 GLU- QB     25 ASN  HA      5.63 
24 GLU- QB     52 ASP- HA      5.51 
24 GLU- QB     52 ASP- QB      6.69 
24 GLU- QG     25 ASN  HN      6.00 
24 GLU- QG     25 ASN  HA      6.38 
24 GLU- QG     52 ASP- HA      6.25 
24 GLU- QG     52 ASP- QB      7.25 
25 ASN  HN     25 ASN  HB2     3.39 
25 ASN  HN     25 ASN  HB3     3.39 
25 ASN  HN     25 ASN  QB      3.16 
25 ASN  HN     26 VAL  HN      3.33 
25 ASN  HN     26 VAL  QG2     6.47 
25 ASN  HA     25 ASN  HD21    5.50 
25 ASN  HA     25 ASN  HD22    5.50 
25 ASN  HA     28 ALA  HN      3.64 
25 ASN  HA     28 ALA  QB      4.45 
25 ASN  HA     29 LYS+ HN      4.63 
25 ASN  HB2    26 VAL  HN      3.70 
25 ASN  HB2    26 VAL  QG2     6.53 
25 ASN  HB3    26 VAL  HN      3.70 
25 ASN  HB3    26 VAL  QG2     6.53 
25 ASN  QB     28 ALA  QB      7.41 
26 VAL  HN     26 VAL  HB      3.08 
26 VAL  HN     26 VAL  QG2     4.42 
26 VAL  HN     27 LYS+ HN      3.42 
26 VAL  HA     28 ALA  QB      6.53 
26 VAL  HA     29 LYS+ HN      3.79 
26 VAL  HA     29 LYS+ HB2     4.04 
26 VAL  HA     29 LYS+ HB3     4.04 
26 VAL  HA     29 LYS+ QB      3.84 
26 VAL  HA     29 LYS+ HD2     4.94 
26 VAL  HA     29 LYS+ HD3     4.94 
26 VAL  HA     29 LYS+ QD      4.71 
26 VAL  HB     27 LYS+ HN      3.42 
26 VAL  HB     43 LEU  QD1     5.47 
26 VAL  HB     56 LEU  QD1     6.53 
26 VAL  HB     56 LEU  QD2     5.66 
26 VAL  QG1    27 LYS+ HN      6.53 
26 VAL  QG1    30 ILE  QG1     7.28 
26 VAL  QG1    56 LEU  HG      6.50 
26 VAL  QG2    27 LYS+ HN      6.28 
26 VAL  QG2    30 ILE  QD1     6.63 
26 VAL  QG2    56 LEU  QB      7.41 
26 VAL  QG2    56 LEU  HG      6.34 
26 VAL  QG2    56 LEU  QD1     6.90 
26 VAL  QG2    56 LEU  QD2     6.59 
27 LYS+ HN     27 LYS+ HB2     3.83 
27 LYS+ HN     27 LYS+ HB3     3.83 
27 LYS+ HN     27 LYS+ QB      3.66 
27 LYS+ HN     28 ALA  HN      3.45 
27 LYS+ HN     28 ALA  QB      6.53 
27 LYS+ HA     27 LYS+ QD      6.38 
27 LYS+ HA     30 ILE  HN      3.95 
27 LYS+ HA     30 ILE  HB      3.45 
27 LYS+ HA     30 ILE  QG2     5.29 
27 LYS+ HA     30 ILE  QG1     6.38 
27 LYS+ HA     30 ILE  QD1     5.35 
27 LYS+ HA     41 GLN  QE2     5.84 
27 LYS+ HA     43 LEU  QD1     6.31 
27 LYS+ HA     43 LEU  QD2     6.53 
27 LYS+ HB2    28 ALA  HN      3.67 
27 LYS+ HB2    38 PRO  HA      4.72 
27 LYS+ HB2    38 PRO  HB2     7.25 
27 LYS+ HB2    38 PRO  HB3     7.25 
27 LYS+ HB3    28 ALA  HN      3.67 
27 LYS+ HB3    38 PRO  HA      4.72 
27 LYS+ HB3    38 PRO  HB2     7.25 
27 LYS+ HB3    38 PRO  HB3     7.25 
27 LYS+ QB     27 LYS+ QE      6.54 
27 LYS+ QB     28 ALA  HN      3.42 
27 LYS+ QB     38 PRO  HA      4.45 
27 LYS+ QB     38 PRO  QB      5.64 
27 LYS+ QB     38 PRO  QG      7.25 
27 LYS+ QB     43 LEU  QD1     6.04 
27 LYS+ QG     43 LEU  QD2     5.67 
27 LYS+ HE2    43 LEU  QD1     6.16 
27 LYS+ HE3    43 LEU  QD1     6.16 
27 LYS+ QE     43 LEU  HN      6.38 
28 ALA  HA     31 GLN  HN      3.52 
28 ALA  HA     31 GLN  HB2     3.58 
28 ALA  HA     31 GLN  HB3     3.58 
28 ALA  HA     31 GLN  QB      3.40 
28 ALA  HA     38 PRO  QG      5.26 
28 ALA  HA     38 PRO  QD      6.38 
28 ALA  QB     31 GLN  HN      5.85 
28 ALA  QB     31 GLN  QB      6.66 
28 ALA  QB     38 PRO  QB      7.16 
29 LYS+ HN     29 LYS+ HB2     3.42 
29 LYS+ HN     29 LYS+ HB3     3.42 
29 LYS+ HN     29 LYS+ QB      3.16 
29 LYS+ HN     29 LYS+ HG2     5.50 
29 LYS+ HN     29 LYS+ HG3     5.50 
29 LYS+ HN     29 LYS+ QG      4.89 
29 LYS+ HN     29 LYS+ HD2     5.50 
29 LYS+ HN     29 LYS+ HD3     5.50 
29 LYS+ HN     29 LYS+ QD      5.23 
29 LYS+ HN     30 ILE  HN      3.39 
29 LYS+ HN     31 GLN  HN      4.29 
29 LYS+ HA     29 LYS+ HG2     3.89 
29 LYS+ HA     29 LYS+ HG3     3.89 
29 LYS+ HA     29 LYS+ QG      3.68 
29 LYS+ HA     29 LYS+ HD2     5.25 
29 LYS+ HA     29 LYS+ HD3     5.25 
29 LYS+ HA     32 ASP- HN      3.79 
29 LYS+ HA     32 ASP- HB2     3.83 
29 LYS+ HA     32 ASP- HB3     3.83 
29 LYS+ HA     32 ASP- QB      3.52 
29 LYS+ HA     33 LYS+ HN      4.63 
29 LYS+ HB2    30 ILE  HN      4.26 
29 LYS+ HB3    30 ILE  HN      4.26 
29 LYS+ QB     30 ILE  HN      3.88 
30 ILE  HN     30 ILE  HB      3.21 
30 ILE  HN     30 ILE  HG12    4.91 
30 ILE  HN     30 ILE  HG13    4.91 
30 ILE  HN     30 ILE  QG1     4.34 
30 ILE  HN     31 GLN  HN      3.14 
30 ILE  HN     41 GLN  QE2     6.37 
30 ILE  HA     30 ILE  HG12    4.01 
30 ILE  HA     30 ILE  HG13    4.01 
30 ILE  HA     30 ILE  QG1     3.57 
30 ILE  HA     33 LYS+ HN      3.98 
30 ILE  HA     33 LYS+ HB2     4.23 
30 ILE  HA     33 LYS+ HB3     4.23 
30 ILE  HA     33 LYS+ QB      3.98 
30 ILE  HA     33 LYS+ QG      6.38 
30 ILE  HA     34 GLU- HN      4.48 
30 ILE  HB     31 GLN  HN      3.92 
30 ILE  HB     41 GLN  HE21    4.94 
30 ILE  HB     41 GLN  HE22    4.94 
30 ILE  HB     41 GLN  QE2     4.54 
30 ILE  HB     43 LEU  QD1     6.31 
30 ILE  HB     43 LEU  QD2     6.31 
30 ILE  QG2    31 GLN  HN      5.23 
30 ILE  QG2    31 GLN  HA      6.47 
30 ILE  QG2    34 GLU- HN      5.81 
30 ILE  QG2    34 GLU- HB2     6.00 
30 ILE  QG2    34 GLU- HB3     6.00 
30 ILE  QG2    34 GLU- QB      5.83 
30 ILE  QG2    35 GLY  HN      6.34 
30 ILE  QG2    36 ILE  HN      6.53 
30 ILE  QG2    36 ILE  HB      5.54 
30 ILE  QG2    41 GLN  QG      7.22 
30 ILE  QG2    41 GLN  HE21    5.94 
30 ILE  QG2    41 GLN  HE22    5.94 
30 ILE  QG2    69 LEU  QB      7.41 
30 ILE  QG2    69 LEU  QD2     5.32 
30 ILE  QD1    31 GLN  HN      6.53 
30 ILE  QD1    69 LEU  QD2     7.40 
31 GLN  HN     31 GLN  HB2     3.76 
31 GLN  HN     31 GLN  HB3     3.76 
31 GLN  HN     31 GLN  QB      3.38 
31 GLN  HN     32 ASP- HN      3.92 
31 GLN  HN     41 GLN  HE21    5.19 
31 GLN  HN     41 GLN  HE22    5.19 
31 GLN  HN     41 GLN  QE2     4.78 
31 GLN  HA     31 GLN  HG2     4.17 
31 GLN  HA     31 GLN  HG3     4.17 
31 GLN  HA     31 GLN  QG      3.74 
31 GLN  HA     33 LYS+ HN      4.54 
31 GLN  HA     34 GLU- HN      3.95 
31 GLN  HA     35 GLY  HN      3.52 
31 GLN  HA     35 GLY  QA      5.36 
31 GLN  HA     36 ILE  HN      3.24 
31 GLN  HA     36 ILE  HB      4.97 
31 GLN  HA     41 GLN  QE2     6.37 
31 GLN  HB2    31 GLN  HE21    7.25 
31 GLN  HB2    31 GLN  HE22    7.25 
31 GLN  HB2    32 ASP- HN      4.23 
31 GLN  HB2    38 PRO  HD2     7.25 
31 GLN  HB2    38 PRO  HD3     7.25 
31 GLN  HB3    31 GLN  HE21    7.25 
31 GLN  HB3    31 GLN  HE22    7.25 
31 GLN  HB3    32 ASP- HN      4.23 
31 GLN  HB3    38 PRO  HD2     7.25 
31 GLN  HB3    38 PRO  HD3     7.25 
31 GLN  QB     32 ASP- HN      3.73 
31 GLN  QB     36 ILE  HN      6.38 
31 GLN  QB     37 PRO  HA      6.38 
31 GLN  QB     38 PRO  QD      6.21 
31 GLN  HG2    35 GLY  HA1     5.50 
31 GLN  HG2    35 GLY  HA2     5.50 
31 GLN  HG2    36 ILE  HN      5.50 
31 GLN  HG2    38 PRO  HD2     6.97 
31 GLN  HG2    38 PRO  HD3     6.97 
31 GLN  HG3    35 GLY  HA1     5.50 
31 GLN  HG3    35 GLY  HA2     5.50 
31 GLN  HG3    36 ILE  HN      5.50 
31 GLN  HG3    38 PRO  HD2     6.97 
31 GLN  HG3    38 PRO  HD3     6.97 
31 GLN  QG     32 ASP- HN      6.10 
31 GLN  QG     35 GLY  HN      5.88 
31 GLN  QG     36 ILE  HN      5.02 
31 GLN  QG     37 PRO  HA      4.55 
31 GLN  QG     38 PRO  QD      5.96 
31 GLN  HE21   37 PRO  HA      5.50 
31 GLN  HE22   37 PRO  HA      5.50 
31 GLN  QE2    37 PRO  QB      7.24 
32 ASP- HN     32 ASP- HB2     3.17 
32 ASP- HN     32 ASP- HB3     3.17 
32 ASP- HN     33 LYS+ HN      3.30 
32 ASP- HB2    33 LYS+ HN      3.58 
32 ASP- HB3    33 LYS+ HN      3.58 
33 LYS+ HN     33 LYS+ HB2     3.39 
33 LYS+ HN     33 LYS+ HB3     3.39 
33 LYS+ HN     33 LYS+ QG      5.97 
33 LYS+ HN     33 LYS+ QD      6.38 
33 LYS+ HN     34 GLU- HN      3.24 
33 LYS+ HN     35 GLY  HN      4.11 
33 LYS+ HB2    34 GLU- HN      3.73 
33 LYS+ HB3    34 GLU- HN      3.73 
33 LYS+ QB     33 LYS+ QE      7.25 
33 LYS+ QD     34 GLU- HN      6.38 
34 GLU- HN     34 GLU- HB2     3.76 
34 GLU- HN     34 GLU- HB3     3.76 
34 GLU- HN     34 GLU- QB      3.55 
34 GLU- HN     34 GLU- HG2     5.50 
34 GLU- HN     34 GLU- HG3     5.50 
34 GLU- HN     34 GLU- QG      5.28 
34 GLU- HN     35 GLY  HN      3.11 
34 GLU- HN     36 ILE  HN      4.32 
34 GLU- HB2    36 ILE  HN      4.42 
34 GLU- HB2    36 ILE  HG12    6.72 
34 GLU- HB2    36 ILE  HG13    6.72 
34 GLU- HB2    36 ILE  QD1     5.54 
34 GLU- HB3    36 ILE  HN      4.42 
34 GLU- HB3    36 ILE  HG12    6.72 
34 GLU- HB3    36 ILE  HG13    6.72 
34 GLU- HB3    36 ILE  QD1     5.54 
34 GLU- QB     36 ILE  HN      4.10 
34 GLU- QB     36 ILE  HB      5.26 
34 GLU- QB     36 ILE  QG1     5.57 
34 GLU- QB     36 ILE  QD1     5.32 
35 GLY  HN     36 ILE  HN      3.39 
35 GLY  HN     36 ILE  QG1     6.35 
36 ILE  HN     36 ILE  QG1     5.26 
36 ILE  HN     36 ILE  QD1     6.28 
36 ILE  HA     37 PRO  HG2     5.50 
36 ILE  HA     37 PRO  HG3     5.50 
36 ILE  HA     37 PRO  HD2     3.45 
36 ILE  HA     37 PRO  HD3     3.45 
36 ILE  HA     37 PRO  QD      3.25 
36 ILE  HB     37 PRO  QD      6.38 
36 ILE  HB     41 GLN  QG      6.32 
36 ILE  HB     41 GLN  HE21    5.31 
36 ILE  HB     41 GLN  HE22    5.31 
36 ILE  QG2    37 PRO  QG      7.41 
36 ILE  QG2    37 PRO  HD2     5.44 
36 ILE  QG2    37 PRO  HD3     5.44 
36 ILE  QG2    37 PRO  QD      5.21 
36 ILE  QG2    38 PRO  HA      6.53 
36 ILE  QG2    40 GLN  HN      6.12 
36 ILE  QG2    40 GLN  HB2     5.57 
36 ILE  QG2    40 GLN  HB3     5.57 
36 ILE  QG2    40 GLN  QG      6.57 
36 ILE  QG2    41 GLN  HN      6.53 
36 ILE  QG2    41 GLN  HA      6.53 
36 ILE  QG2    41 GLN  HG2     5.32 
36 ILE  QG2    41 GLN  HG3     5.32 
36 ILE  QG2    41 GLN  QG      5.15 
36 ILE  QG2    41 GLN  HE21    6.22 
36 ILE  QG2    41 GLN  HE22    6.22 
36 ILE  QG2    41 GLN  QE2     6.05 
36 ILE  QG1    37 PRO  QD      7.25 
36 ILE  QD1    41 GLN  QG      7.41 
37 PRO  HA     38 PRO  HG2     5.50 
37 PRO  HA     38 PRO  HG3     5.50 
37 PRO  HA     38 PRO  HD2     3.52 
37 PRO  HA     38 PRO  HD3     3.52 
37 PRO  HA     39 ASP- HN      4.42 
37 PRO  HB2    39 ASP- HN      4.17 
37 PRO  HB2    40 GLN  HN      4.45 
37 PRO  HB3    39 ASP- HN      4.17 
37 PRO  HB3    40 GLN  HN      4.45 
37 PRO  QB     38 PRO  QD      4.63 
37 PRO  QB     39 ASP- QB      7.26 
37 PRO  QB     40 GLN  HN      4.21 
37 PRO  HD2    40 GLN  HB2     7.25 
37 PRO  HD2    40 GLN  HB3     7.25 
37 PRO  HD3    40 GLN  HB2     7.25 
37 PRO  HD3    40 GLN  HB3     7.25 
37 PRO  QD     40 GLN  QB      6.10 
38 PRO  HA     41 GLN  HN      4.51 
38 PRO  HA     41 GLN  HB2     4.91 
38 PRO  HA     41 GLN  HB3     4.91 
38 PRO  HA     41 GLN  QE2     5.69 
38 PRO  QB     39 ASP- HN      4.20 
38 PRO  HD2    39 ASP- HN      5.50 
38 PRO  HD3    39 ASP- HN      5.50 
38 PRO  QD     39 ASP- HN      5.23 
39 ASP- HN     40 GLN  HN      3.30 
39 ASP- HN     41 GLN  HN      4.63 
39 ASP- QB     40 GLN  HA      4.52 
39 ASP- QB     41 GLN  HN      5.97 
40 GLN  HN     40 GLN  HB2     3.73 
40 GLN  HN     40 GLN  HB3     3.73 
40 GLN  HN     40 GLN  QB      3.48 
40 GLN  HN     40 GLN  HG2     5.50 
40 GLN  HN     40 GLN  HG3     5.50 
40 GLN  HN     40 GLN  QG      5.14 
40 GLN  HN     41 GLN  HN      3.08 
40 GLN  HA     40 GLN  QG      3.98 
40 GLN  HA     72 ARG+ HB2     4.54 
40 GLN  HA     72 ARG+ HB3     4.54 
40 GLN  QB     72 ARG+ HN      6.38 
41 GLN  HN     41 GLN  HB2     4.01 
41 GLN  HN     41 GLN  HB3     4.01 
41 GLN  HN     41 GLN  QB      3.52 
41 GLN  HN     41 GLN  HG2     5.16 
41 GLN  HN     41 GLN  HG3     5.16 
41 GLN  HN     41 GLN  QG      4.85 
41 GLN  HA     42 ARG+ HN      3.05 
41 GLN  HA     43 LEU  QD2     4.85 
41 GLN  HA     69 LEU  QD1     5.32 
41 GLN  HA     71 LEU  HA      4.04 
41 GLN  HB2    42 ARG+ HN      4.54 
41 GLN  HB2    69 LEU  QD1     5.63 
41 GLN  HB3    42 ARG+ HN      4.54 
41 GLN  HB3    69 LEU  QD1     5.63 
41 GLN  QB     42 ARG+ HN      4.24 
41 GLN  QB     69 LEU  QD1     5.34 
41 GLN  QB     69 LEU  QD2     7.41 
41 GLN  QG     43 LEU  QD2     6.26 
41 GLN  QG     69 LEU  QD1     5.98 
41 GLN  QG     69 LEU  QD2     7.41 
42 ARG+ HN     43 LEU  QD2     6.53 
42 ARG+ HN     69 LEU  QD1     5.54 
42 ARG+ HN     70 VAL  HN      3.83 
42 ARG+ HN     71 LEU  HA      4.45 
42 ARG+ HA     42 ARG+ QD      6.38 
42 ARG+ HA     43 LEU  HN      2.99 
42 ARG+ HA     43 LEU  QD2     6.12 
42 ARG+ QB     44 ILE  QD1     6.38 
42 ARG+ QB     70 VAL  HN      6.38 
42 ARG+ QB     70 VAL  HB      4.89 
42 ARG+ QB     70 VAL  QG1     7.41 
42 ARG+ QB     70 VAL  QG2     7.41 
42 ARG+ HD2    70 VAL  QG1     6.03 
42 ARG+ HD3    70 VAL  QG1     6.03 
42 ARG+ QD     70 VAL  HB      6.19 
42 ARG+ QD     70 VAL  QG1     5.86 
42 ARG+ QD     70 VAL  QG2     7.25 
43 LEU  HN     43 LEU  HB2     3.92 
43 LEU  HN     43 LEU  HB3     3.92 
43 LEU  HN     43 LEU  QB      3.66 
43 LEU  HN     43 LEU  QD1     6.12 
43 LEU  HN     43 LEU  QD2     6.43 
43 LEU  HA     43 LEU  QD1     6.53 
43 LEU  HA     43 LEU  QD2     4.33 
43 LEU  HA     44 ILE  HN      2.96 
43 LEU  HA     69 LEU  HA      3.64 
43 LEU  HA     70 VAL  HN      4.32 
43 LEU  HB2    44 ILE  HN      4.20 
43 LEU  HB3    44 ILE  HN      4.20 
43 LEU  QB     50 LEU  QD1     7.35 
43 LEU  QD1    50 LEU  QD2     7.56 
43 LEU  QD2    44 ILE  HN      5.81 
43 LEU  QD2    69 LEU  HA      5.38 
43 LEU  QD2    69 LEU  QB      5.89 
43 LEU  QD2    70 VAL  HN      5.10 
44 ILE  HN     44 ILE  QG1     6.38 
44 ILE  HN     44 ILE  QD1     6.53 
44 ILE  HN     68 HIS  HN      4.11 
44 ILE  HN     68 HIS  QB      6.38 
44 ILE  HN     69 LEU  HA      4.45 
44 ILE  HA     45 PHE  HN      2.99 
44 ILE  HA     49 GLN  HA      3.45 
44 ILE  HA     50 LEU  HN      4.07 
44 ILE  HA     50 LEU  QD1     6.53 
44 ILE  HA     50 LEU  QD2     6.53 
44 ILE  HB     68 HIS  QB      4.52 
44 ILE  QG2    45 PHE  HN      5.01 
44 ILE  QG2    45 PHE  HA      6.40 
44 ILE  QG2    47 GLY  HN      5.38 
44 ILE  QG2    47 GLY  HA1     6.53 
44 ILE  QG2    47 GLY  HA2     6.53 
44 ILE  QG2    47 GLY  QA      6.36 
44 ILE  QG2    48 LYS+ HN      5.29 
44 ILE  QG2    49 GLN  HA      6.47 
44 ILE  QG2    68 HIS  HN      6.53 
44 ILE  QG2    68 HIS  QB      7.40 
44 ILE  QG1    45 PHE  HN      5.98 
44 ILE  QG1    49 GLN  HA      5.57 
44 ILE  QD1    49 GLN  HA      6.22 
44 ILE  QD1    68 HIS  QB      7.40 
44 ILE  QD1    70 VAL  HB      6.40 
45 PHE  HN     45 PHE  HB2     3.89 
45 PHE  HN     45 PHE  HB3     3.89 
45 PHE  HN     47 GLY  HN      4.94 
45 PHE  HN     48 LYS+ HN      3.58 
45 PHE  HN     48 LYS+ HA      4.66 
45 PHE  HN     48 LYS+ QB      5.76 
45 PHE  HN     49 GLN  HA      3.92 
45 PHE  HN     50 LEU  QD2     5.38 
45 PHE  HA     45 PHE  QE      4.89 
45 PHE  HA     46 ALA  HN      3.08 
45 PHE  HA     46 ALA  QB      6.53 
45 PHE  HA     47 GLY  HN      4.32 
45 PHE  HB2    50 LEU  QD1     5.01 
45 PHE  HB2    50 LEU  QD2     5.47 
45 PHE  HB2    61 ILE  QD1     6.06 
45 PHE  HB2    67 LEU  HG      5.38 
45 PHE  HB2    67 LEU  QD2     6.53 
45 PHE  HB3    50 LEU  QD1     5.01 
45 PHE  HB3    50 LEU  QD2     5.47 
45 PHE  HB3    61 ILE  QD1     6.06 
45 PHE  HB3    67 LEU  HG      5.38 
45 PHE  HB3    67 LEU  QD2     6.53 
45 PHE  QB     48 LYS+ HN      5.33 
45 PHE  QB     50 LEU  QD2     5.20 
45 PHE  QB     67 LEU  HA      6.38 
45 PHE  QB     67 LEU  HG      5.23 
45 PHE  QB     67 LEU  QD2     6.15 
45 PHE  QD     46 ALA  HN      5.51 
45 PHE  QD     46 ALA  QB      5.98 
45 PHE  QD     50 LEU  QD2     6.60 
45 PHE  QD     59 TYR  QD      6.66 
45 PHE  QD     61 ILE  QG2     6.60 
45 PHE  QD     61 ILE  QG1     6.80 
45 PHE  QD     61 ILE  QD1     6.63 
45 PHE  QD     67 LEU  HG      5.36 
45 PHE  QD     67 LEU  QD1     6.45 
45 PHE  QD     67 LEU  QD2     6.36 
45 PHE  QE     46 ALA  QB      6.08 
45 PHE  QE     50 LEU  QD1     8.22 
45 PHE  QE     61 ILE  HA      5.61 
45 PHE  QE     61 ILE  QD1     6.36 
45 PHE  QE     65 SER  HA      6.04 
45 PHE  QE     65 SER  HB2     5.42 
45 PHE  QE     65 SER  HB3     5.42 
45 PHE  QE     65 SER  QB      5.15 
45 PHE  QE     65 SER  HG      6.16 
45 PHE  QE     66 THR  HN      5.51 
45 PHE  QE     67 LEU  QD2     6.14 
45 PHE  HZ     61 ILE  HA      3.02 
45 PHE  HZ     65 SER  HB2     3.27 
45 PHE  HZ     65 SER  HB3     3.27 
45 PHE  HZ     65 SER  QB      3.01 
45 PHE  HZ     65 SER  HG      3.36 
46 ALA  HN     46 ALA  HA      2.93 
46 ALA  HN     47 GLY  HN      3.70 
46 ALA  HA     47 GLY  HN      3.30 
46 ALA  HA     48 LYS+ HN      4.48 
46 ALA  QB     48 LYS+ HN      6.53 
47 GLY  HN     48 LYS+ HN      3.45 
48 LYS+ HN     48 LYS+ QG      5.69 
48 LYS+ HN     48 LYS+ QD      6.38 
48 LYS+ HN     50 LEU  QD2     6.53 
48 LYS+ HA     48 LYS+ HD2     5.50 
48 LYS+ HA     48 LYS+ HD3     5.50 
48 LYS+ HA     48 LYS+ QD      5.04 
48 LYS+ HA     49 GLN  HN      2.77 
48 LYS+ QB     48 LYS+ HE2     6.38 
48 LYS+ QB     48 LYS+ HE3     6.38 
48 LYS+ QB     49 GLN  HN      4.67 
48 LYS+ QB     50 LEU  QD2     7.40 
48 LYS+ QG     49 GLN  HN      6.38 
48 LYS+ QG     59 TYR  QE      7.02 
49 GLN  HN     49 GLN  HB2     3.64 
49 GLN  HN     49 GLN  HB3     3.64 
49 GLN  HN     49 GLN  HG2     4.60 
49 GLN  HN     49 GLN  HG3     4.60 
49 GLN  HN     49 GLN  QG      4.04 
49 GLN  HA     50 LEU  HN      2.96 
49 GLN  HA     50 LEU  QD1     6.53 
49 GLN  HA     50 LEU  QD2     6.53 
49 GLN  HB2    49 GLN  HE21    5.50 
49 GLN  HB2    49 GLN  HE22    5.50 
49 GLN  HB2    50 LEU  HN      4.23 
49 GLN  HB3    49 GLN  HE21    5.50 
49 GLN  HB3    49 GLN  HE22    5.50 
49 GLN  HB3    50 LEU  HN      4.23 
49 GLN  QB     50 LEU  HN      4.06 
49 GLN  HG2    50 LEU  HN      5.31 
49 GLN  HG3    50 LEU  HN      5.31 
49 GLN  QG     50 LEU  HN      4.85 
50 LEU  HN     50 LEU  HB2     3.83 
50 LEU  HN     50 LEU  HB3     3.83 
50 LEU  HN     50 LEU  HG      4.14 
50 LEU  HN     50 LEU  QD1     5.38 
50 LEU  HN     50 LEU  QD2     6.03 
50 LEU  HA     50 LEU  QD1     5.94 
50 LEU  HA     50 LEU  QD2     4.57 
50 LEU  HA     51 GLU- HN      2.96 
50 LEU  HA     59 TYR  QE      5.31 
50 LEU  HB2    51 GLU- HN      4.32 
50 LEU  HB3    51 GLU- HN      4.32 
50 LEU  QB     51 GLU- HN      4.02 
50 LEU  QB     59 TYR  QE      5.91 
50 LEU  HG     59 TYR  QE      5.80 
50 LEU  QD1    56 LEU  QD2     5.66 
50 LEU  QD1    59 TYR  QD      6.87 
50 LEU  QD1    59 TYR  QE      7.85 
50 LEU  QD2    51 GLU- HN      6.00 
50 LEU  QD2    59 TYR  HB2     6.53 
50 LEU  QD2    59 TYR  HB3     6.53 
50 LEU  QD2    59 TYR  QD      6.19 
50 LEU  QD2    59 TYR  QE      6.09 
50 LEU  QD2    61 ILE  QD1     7.56 
51 GLU- HN     51 GLU- HB2     3.76 
51 GLU- HN     51 GLU- HB3     3.76 
51 GLU- HN     51 GLU- QB      3.52 
51 GLU- HN     51 GLU- HG2     4.60 
51 GLU- HN     51 GLU- HG3     4.60 
51 GLU- HN     59 TYR  QE      4.81 
51 GLU- HA     51 GLU- HG2     3.83 
51 GLU- HA     51 GLU- HG3     3.83 
51 GLU- HA     52 ASP- HN      2.96 
51 GLU- HB2    52 ASP- HN      4.32 
51 GLU- HB2    54 ARG+ HG2     6.85 
51 GLU- HB2    54 ARG+ HG3     6.85 
51 GLU- HB3    52 ASP- HN      4.32 
51 GLU- HB3    54 ARG+ HG2     6.85 
51 GLU- HB3    54 ARG+ HG3     6.85 
51 GLU- QB     52 ASP- HN      3.99 
51 GLU- QB     54 ARG+ QG      5.44 
51 GLU- QB     54 ARG+ HE      6.38 
51 GLU- HG2    52 ASP- HN      5.50 
51 GLU- HG3    52 ASP- HN      5.50 
52 ASP- HN     53 GLY  HN      4.35 
52 ASP- HN     54 ARG+ HN      4.91 
52 ASP- HA     54 ARG+ HN      3.89 
52 ASP- QB     53 GLY  QA      6.82 
53 GLY  HN     54 ARG+ HN      3.76 
54 ARG+ HN     54 ARG+ HB2     3.79 
54 ARG+ HN     54 ARG+ HB3     3.79 
54 ARG+ HN     54 ARG+ QB      3.37 
54 ARG+ HN     54 ARG+ HG2     4.35 
54 ARG+ HN     54 ARG+ HG3     4.35 
54 ARG+ HN     54 ARG+ HD2     5.50 
54 ARG+ HN     54 ARG+ HD3     5.50 
54 ARG+ HA     54 ARG+ QG      3.97 
54 ARG+ HA     54 ARG+ HD2     5.07 
54 ARG+ HA     54 ARG+ HD3     5.07 
54 ARG+ HA     54 ARG+ QD      4.70 
54 ARG+ HA     55 THR  HN      3.02 
54 ARG+ HA     55 THR  QG2     5.97 
54 ARG+ HB2    58 ASP- HB2     6.82 
54 ARG+ HB2    58 ASP- HB3     6.82 
54 ARG+ HB2    59 TYR  QE      4.72 
54 ARG+ HB3    58 ASP- HB2     6.82 
54 ARG+ HB3    58 ASP- HB3     6.82 
54 ARG+ HB3    59 TYR  QE      4.72 
54 ARG+ QB     55 THR  HN      4.18 
54 ARG+ QB     58 ASP- QB      5.69 
54 ARG+ QB     59 TYR  QE      4.54 
54 ARG+ HG2    55 THR  HN      5.50 
54 ARG+ HG3    55 THR  HN      5.50 
54 ARG+ HD2    55 THR  HN      5.50 
54 ARG+ HD3    55 THR  HN      5.50 
55 THR  HN     55 THR  QG2     4.88 
55 THR  HN     58 ASP- HN      4.04 
55 THR  HN     58 ASP- HB2     3.64 
55 THR  HN     58 ASP- HB3     3.64 
55 THR  HN     58 ASP- QB      3.45 
55 THR  HA     56 LEU  HN      3.24 
55 THR  HA     57 SER  HN      4.60 
55 THR  HB     56 LEU  HN      3.14 
55 THR  HB     57 SER  HN      3.30 
55 THR  HB     57 SER  HB2     5.50 
55 THR  HB     57 SER  HB3     5.50 
55 THR  QG2    56 LEU  HN      5.85 
55 THR  QG2    57 SER  HN      6.53 
55 THR  QG2    58 ASP- HN      6.16 
55 THR  QG2    58 ASP- QB      7.41 
56 LEU  HN     56 LEU  HB2     3.76 
56 LEU  HN     56 LEU  HB3     3.76 
56 LEU  HN     56 LEU  QB      3.49 
56 LEU  HN     56 LEU  HG      3.52 
56 LEU  HN     56 LEU  QD1     5.50 
56 LEU  HN     56 LEU  QD2     5.94 
56 LEU  HN     57 SER  HN      3.45 
56 LEU  HA     56 LEU  QD1     5.97 
56 LEU  HA     56 LEU  QD2     4.48 
56 LEU  HA     59 TYR  HN      3.95 
56 LEU  HA     59 TYR  HB2     4.69 
56 LEU  HA     59 TYR  HB3     4.69 
56 LEU  HA     59 TYR  QB      4.49 
56 LEU  HA     59 TYR  QD      5.16 
56 LEU  HA     61 ILE  HB      4.79 
56 LEU  HA     61 ILE  QG2     6.00 
56 LEU  HA     61 ILE  QD1     5.44 
56 LEU  HB2    57 SER  HN      4.54 
56 LEU  HB2    61 ILE  HB      5.50 
56 LEU  HB2    61 ILE  QG2     6.19 
56 LEU  HB3    57 SER  HN      4.54 
56 LEU  HB3    61 ILE  HB      5.50 
56 LEU  HB3    61 ILE  QG2     6.19 
56 LEU  QB     57 SER  HN      3.87 
56 LEU  QB     61 ILE  HB      4.91 
56 LEU  QB     61 ILE  QG2     5.89 
56 LEU  QB     61 ILE  QD1     7.41 
56 LEU  HG     57 SER  HN      5.50 
56 LEU  HG     61 ILE  QD1     6.50 
56 LEU  QD1    57 SER  HN      6.34 
56 LEU  QD2    59 TYR  QD      6.22 
56 LEU  QD2    61 ILE  HB      5.94 
56 LEU  QD2    61 ILE  QG2     6.22 
57 SER  HN     57 SER  HB2     3.52 
57 SER  HN     57 SER  HB3     3.52 
57 SER  HN     58 ASP- HN      3.48 
57 SER  HA     59 TYR  HN      4.32 
57 SER  HA     60 ASN  HN      3.39 
57 SER  HA     61 ILE  HN      3.73 
57 SER  HB2    58 ASP- HN      4.32 
57 SER  HB3    58 ASP- HN      4.32 
57 SER  QB     58 ASP- HN      4.14 
58 ASP- HN     58 ASP- HB2     3.48 
58 ASP- HN     58 ASP- HB3     3.48 
58 ASP- HN     58 ASP- QB      3.28 
58 ASP- HN     59 TYR  HN      3.30 
58 ASP- HA     60 ASN  HN      4.54 
58 ASP- HB2    59 TYR  HN      3.83 
58 ASP- HB3    59 TYR  HN      3.83 
58 ASP- QB     59 TYR  HN      3.65 
59 TYR  HN     59 TYR  HB2     3.52 
59 TYR  HN     59 TYR  HB3     3.52 
59 TYR  HN     59 TYR  QB      3.27 
59 TYR  HN     60 ASN  HN      3.11 
59 TYR  HA     59 TYR  QE      5.34 
59 TYR  HB2    60 ASN  HN      4.29 
59 TYR  HB2    61 ILE  HG12    5.50 
59 TYR  HB2    61 ILE  HG13    5.50 
59 TYR  HB2    61 ILE  QD1     5.35 
59 TYR  HB3    60 ASN  HN      4.29 
59 TYR  HB3    61 ILE  HG12    5.50 
59 TYR  HB3    61 ILE  HG13    5.50 
59 TYR  HB3    61 ILE  QD1     5.35 
59 TYR  QB     61 ILE  HN      5.17 
59 TYR  QB     61 ILE  QG1     5.04 
59 TYR  QD     61 ILE  QD1     6.06 
59 TYR  QE     61 ILE  QD1     6.49 
60 ASN  HN     60 ASN  HA      2.77 
60 ASN  HN     60 ASN  HB2     3.89 
60 ASN  HN     60 ASN  HB3     3.89 
60 ASN  HN     60 ASN  QB      3.68 
60 ASN  HN     61 ILE  HN      3.36 
60 ASN  HA     61 ILE  HN      3.33 
61 ILE  HN     61 ILE  HB      3.24 
61 ILE  HN     61 ILE  HG12    4.72 
61 ILE  HN     61 ILE  HG13    4.72 
61 ILE  HN     61 ILE  QG1     4.40 
61 ILE  HN     61 ILE  QD1     5.91 
61 ILE  HA     62 GLN  HN      2.86 
61 ILE  HA     62 GLN  QG      6.38 
61 ILE  HA     65 SER  HG      5.50 
61 ILE  HB     62 GLN  HN      4.48 
61 ILE  QG2    62 GLN  HN      4.95 
61 ILE  QG2    65 SER  HN      5.91 
61 ILE  QG2    65 SER  HB2     5.54 
61 ILE  QG2    65 SER  HB3     5.54 
61 ILE  QG2    65 SER  QB      5.35 
61 ILE  QG2    65 SER  HG      6.50 
61 ILE  QG1    62 GLN  HN      6.38 
61 ILE  QD1    67 LEU  QD1     6.63 
62 GLN  HN     62 GLN  HB2     3.86 
62 GLN  HN     62 GLN  HB3     3.86 
62 GLN  HN     62 GLN  QB      3.48 
62 GLN  HN     62 GLN  QG      5.42 
62 GLN  HN     65 SER  HB2     4.11 
62 GLN  HN     65 SER  HB3     4.11 
62 GLN  HN     65 SER  HG      4.69 
62 GLN  HA     63 LYS+ HN      2.96 
62 GLN  HB2    63 LYS+ HN      3.55 
62 GLN  HB3    63 LYS+ HN      3.55 
62 GLN  QB     63 LYS+ HN      3.31 
62 GLN  QG     63 LYS+ HN      6.04 
63 LYS+ HN     63 LYS+ HB2     3.55 
63 LYS+ HN     63 LYS+ HB3     3.55 
63 LYS+ HN     63 LYS+ QB      3.36 
63 LYS+ HN     63 LYS+ QG      5.51 
63 LYS+ HN     63 LYS+ QD      6.38 
63 LYS+ HN     63 LYS+ QE      6.38 
63 LYS+ HA     64 GLU- HN      2.86 
63 LYS+ HA     65 SER  HN      4.04 
63 LYS+ HB2    63 LYS+ QE      6.38 
63 LYS+ HB2    64 GLU- HN      4.11 
63 LYS+ HB3    63 LYS+ QE      6.38 
63 LYS+ HB3    64 GLU- HN      4.11 
63 LYS+ QB     64 GLU- HN      3.89 
63 LYS+ QG     64 GLU- HN      6.38 
63 LYS+ QG     64 GLU- HG2     6.38 
63 LYS+ QG     64 GLU- HG3     6.38 
63 LYS+ QG     64 GLU- QG      6.06 
64 GLU- HN     64 GLU- HG2     4.91 
64 GLU- HN     64 GLU- HG3     4.91 
64 GLU- HN     65 SER  HN      3.36 
64 GLU- HA     64 GLU- HG2     4.23 
64 GLU- HA     64 GLU- HG3     4.23 
64 GLU- HA     65 SER  HN      3.52 
65 SER  HN     65 SER  HB2     3.95 
65 SER  HN     65 SER  HB3     3.95 
65 SER  HN     65 SER  QB      3.47 
65 SER  HN     65 SER  HG      4.11 
65 SER  HA     66 THR  HN      2.86 
65 SER  HA     66 THR  HB      4.45 
65 SER  HB2    66 THR  HN      3.76 
65 SER  HB2    67 LEU  QD1     6.06 
65 SER  HB3    66 THR  HN      3.76 
65 SER  HB3    67 LEU  QD1     6.06 
65 SER  QB     66 THR  HN      3.49 
65 SER  QB     67 LEU  QD1     5.87 
65 SER  QB     67 LEU  QD2     7.41 
66 THR  HN     66 THR  HB      3.30 
66 THR  HA     67 LEU  HN      2.90 
66 THR  HA     67 LEU  QB      5.32 
66 THR  HA     67 LEU  QD1     6.37 
66 THR  QG2    67 LEU  HN      5.19 
67 LEU  HN     67 LEU  HG      5.00 
67 LEU  HN     67 LEU  QD1     5.66 
67 LEU  HN     67 LEU  QD2     6.53 
67 LEU  HA     67 LEU  QD1     6.31 
67 LEU  HA     67 LEU  QD2     5.04 
67 LEU  HA     68 HIS  HN      3.02 
67 LEU  QB     68 HIS  HN      4.70 
67 LEU  QD1    68 HIS  HN      6.53 
67 LEU  QD2    68 HIS  HN      6.53 
68 HIS  HA     69 LEU  HN      2.99 
68 HIS  QB     69 LEU  HN      4.92 
69 LEU  HN     69 LEU  HB2     3.48 
69 LEU  HN     69 LEU  HB3     3.48 
69 LEU  HN     69 LEU  QB      3.29 
69 LEU  HA     69 LEU  QD1     4.30 
69 LEU  HA     69 LEU  QD2     6.53 
69 LEU  HA     70 VAL  HN      2.96 
69 LEU  QB     70 VAL  HN      5.45 
69 LEU  HG     70 VAL  HN      4.82 
69 LEU  QD1    70 VAL  HN      5.07 
70 VAL  HN     70 VAL  HB      3.48 
70 VAL  HA     71 LEU  HN      2.83 
70 VAL  HB     71 LEU  HN      4.32 
70 VAL  QG1    71 LEU  HN      5.38 
71 LEU  HN     71 LEU  HB2     3.61 
71 LEU  HN     71 LEU  HB3     3.61 
71 LEU  HN     71 LEU  QB      3.36 
71 LEU  HN     71 LEU  HG      4.14 
71 LEU  HN     71 LEU  QD1     4.67 
71 LEU  HN     71 LEU  QD2     6.53 
71 LEU  HA     71 LEU  QD1     5.66 
71 LEU  HA     71 LEU  QD2     4.73 
71 LEU  HA     72 ARG+ HN      2.93 
71 LEU  HB2    72 ARG+ HN      4.07 
71 LEU  HB3    72 ARG+ HN      4.07 
71 LEU  QB     72 ARG+ HN      3.90 
72 ARG+ HN     72 ARG+ HB2     3.98 
72 ARG+ HN     72 ARG+ HB3     3.98 
72 ARG+ HN     72 ARG+ QB      3.81 
72 ARG+ HN     72 ARG+ QG      5.91 
72 ARG+ HN     72 ARG+ QD      6.38 
72 ARG+ HA     72 ARG+ QD      6.38 
72 ARG+ HA     73 LEU  HN      2.96 
72 ARG+ HB2    73 LEU  HN      3.95 
72 ARG+ HB3    73 LEU  HN      3.95 
73 LEU  HN     73 LEU  HB2     3.48 
73 LEU  HN     73 LEU  HB3     3.48 
73 LEU  HN     73 LEU  QB      3.29 
73 LEU  HN     73 LEU  HG      3.95 
73 LEU  HN     74 ARG+ HN      3.30 
73 LEU  HA     73 LEU  QD1     5.16 
73 LEU  HB2    74 ARG+ HN      4.14 
73 LEU  HB3    74 ARG+ HN      4.14 
73 LEU  QB     74 ARG+ HN      3.89 
73 LEU  HG     74 ARG+ HN      5.50 
73 LEU  QD2    74 ARG+ HN      6.16 
74 ARG+ HN     74 ARG+ HB2     3.73 
74 ARG+ HN     74 ARG+ HB3     3.73 
74 ARG+ HN     74 ARG+ QB      3.55 
74 ARG+ HN     74 ARG+ QG      6.10 
74 ARG+ HN     74 ARG+ QD      6.38 
74 ARG+ HN     75 GLY  HN      4.11 
74 ARG+ HA     74 ARG+ QD      5.48 
74 ARG+ HA     75 GLY  QA      4.46 
74 ARG+ HB2    74 ARG+ HE      5.44 
74 ARG+ HB2    75 GLY  HN      4.17 
74 ARG+ HB3    74 ARG+ HE      5.44 
74 ARG+ HB3    75 GLY  HN      4.17 
74 ARG+ QB     74 ARG+ HE      5.06 
74 ARG+ QB     75 GLY  HN      3.83 
74 ARG+ QG     75 GLY  HN      6.38 
74 ARG+ QD     75 GLY  HN      6.38

Output File Format

An email will be sent to the recipient's email address indicated on the email box.The contents of the email should include the final PDB Structure if the program successfully managed to generate a PDB Structure. Also within that email, the user can view the 3D structure of the Protein.Lastly, statistical information is made readily available to the recipient in regards to the quality of the structure. The Link to results page summarizes the contents of the email, which can be bookmarked for futurerevisitations. The following is an example of an email sent after GeNMR successfully generated a structure:


Your GENMR structure prediction is complete.    
Link to PDB structure: http://botha1.cs.ualberta.ca/GeNMR/tmp/1203980205.pdb
Link to View Structure: http://botha1.cs.ualberta.ca/cgi-bin/GeNMR/show_struct.cgi?id=1203980205    
Link to results page: http://botha1.cs.ualberta.ca/cgi-bin/GeNMR/Results.cgi?dir=/usr/scratch/prion/GeNMR/tmp&
Input=1203980205&email=peter.tang.lai@gmail.com                                                     

                                    Before optimization   After optimization   Expected  
GeNMR energy                        -18.84                -33.75  
Mean chemical shift correlation     0.740                  0.742  
Torsion angles     
   #res in phi/psi core             79                     79                  72 (90%)     
   #res in phi/psi allowed          1                      1                   6 (  7%)     
   #res in phi/psi generous         0                      0                   1 (  1%)     
   #res in phi/psi disallowed       0                      0                   0 (  0%)
   #res in omega allowed            80                     80                  80 (99%)     
   #res in omega disallowed         1                      1                   1 (  1%)    
   
Final structure reliability: Good    

Mean chemical shift correlation   
   0.75 - 1.00 = High   
   0.65 - 0.75 = Good   
   0.55 - 0.65 = Moderate   
   0.00 - 0.55 = Poor