*HEADER    IMMUNE SYSTEM                           01-MAY-03   1P7E              
*TITLE     GB3 SOLUTION STRUCTURE OBTAINED BY REFINEMENT OF X-RAY                
*TITLE    2 STRUCTURE WITH DIPOLAR COUPLINGS                                     
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: IMMUNOGLOBULIN G BINDING PROTEIN G;                        
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: THIRD IGG-BINDING DOMAIN;                                  
*COMPND   5 SYNONYM: IGG BINDING PROTEIN G, GB3;                                 
*COMPND   6 ENGINEERED: YES                                                      
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS SP. (LANCEFIELD GROUP             
*SOURCE   3 G);                                                                  
*SOURCE   4 ORGANISM_COMMON: BACTERIA;                                           
*SOURCE   5 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   6 EXPRESSION_SYSTEM_COMMON: BACTERIA;                                  
*SOURCE   7 EXPRESSION_SYSTEM_STRAIN: HMS174;                                    
*SOURCE   8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
*SOURCE   9 EXPRESSION_SYSTEM_PLASMID: PET-11A                                   
*KEYWDS    IMMUNE SYSTEM                                                         
*EXPDTA    NMR                                                                   
*AUTHOR    T.S.ULMER, B.E.RAMIREZ, F.DELAGLIO, A.BAX                             
*REVDAT   1   05-AUG-03 1P7E    0                                                

GB3 dipolar couplings measured in bicelle, PEG, Pf1 phage and negatively and positively
charged polyacrylamide gel media.

Medium A (bicelle)

    2    GLN      C     2    GLN     CA    -1.579     
    3    TYR      C     3    TYR     CA    -3.240     
    4    LYS      C     4    LYS     CA    -0.906     
    5    LEU      C     5    LEU     CA    -3.766     
    6    VAL      C     6    VAL     CA    -0.942     
    7    ILE      C     7    ILE     CA    -5.069     
    8    ASN      C     8    ASN     CA    -0.653     
    9    GLY      C     9    GLY     CA    -5.592     
   12    LEU      C    12    LEU     CA     2.284     
   13    LYS      C    13    LYS     CA    -2.267     
   14    GLY      C    14    GLY     CA    -3.154     
   15    GLU      C    15    GLU     CA    -1.073     
   16    THR      C    16    THR     CA    -2.778     
   17    THR      C    17    THR     CA    -1.404     
   19    LYS      C    19    LYS     CA     1.123     
   21    VAL      C    21    VAL     CA     3.047     
   22    ASP      C    22    ASP     CA    -6.355     
   23    ALA      C    23    ALA     CA     1.469     
   27    GLU      C    27    GLU     CA     2.827     
   28    LYS      C    28    LYS     CA     3.352     
   29    ALA      C    29    ALA     CA    -5.988     
   30    PHE      C    30    PHE     CA    -1.041     
   31    LYS      C    31    LYS     CA     3.967     
   32    GLN      C    32    GLN     CA    -0.380     
   33    TYR      C    33    TYR     CA    -6.058     
   34    ALA      C    34    ALA     CA     1.194     
   35    ASN      C    35    ASN     CA     3.851     
   36    ASP      C    36    ASP     CA    -3.454     
   37    ASN      C    37    ASN     CA    -3.213     
   38    GLY      C    38    GLY     CA     3.026     
   42    VAL      C    42    VAL     CA    -1.931     
   43    TRP      C    43    TRP     CA     3.132     
   44    THR      C    44    THR     CA    -2.915     
   45    TYR      C    45    TYR     CA     2.879     
   47    ASP      C    47    ASP     CA     2.031     
   48    ALA      C    48    ALA     CA     4.071     
   49    THR      C    49    THR     CA     2.542     
   50    LYS      C    50    LYS     CA    -1.149     
   51    THR      C    51    THR     CA     1.065     
   52    PHE      C    52    PHE     CA    -4.706     
   53    THR      C    53    THR     CA     1.505     
   54    VAL      C    54    VAL     CA    -5.869     
   55    THR      C    55    THR     CA    -0.263

    2    GLN      C     3    TYR      N    -0.320     
    3    TYR      C     4    LYS      N    -1.906     
    4    LYS      C     5    LEU      N    -0.024     
    5    LEU      C     6    VAL      N    -0.476     
    6    VAL      C     7    ILE      N     0.578     
    7    ILE      C     8    ASN      N     0.944     
    8    ASN      C     9    GLY      N     2.356     
    9    GLY      C    10    LYS      N    -0.564     
   12    LEU      C    13    LYS      N     1.016     
   13    LYS      C    14    GLY      N    -1.894     
   14    GLY      C    15    GLU      N    -1.914     
   15    GLU      C    16    THR      N    -1.834     
   17    THR      C    18    THR      N    -1.150     
   18    THR      C    19    LYS      N    -2.606     
   19    LYS      C    20    ALA      N     1.722     
   20    ALA      C    21    VAL      N    -1.028     
   21    VAL      C    22    ASP      N    -1.952     
   22    ASP      C    23    ALA      N     0.950     
   23    ALA      C    24    GLU      N    -0.274     
   27    GLU      C    28    LYS      N    -1.928     
   28    LYS      C    29    ALA      N     0.528     
   30    PHE      C    31    LYS      N     1.348     
   31    LYS      C    32    GLN      N    -1.522     
   32    GLN      C    33    TYR      N     1.216     
   33    TYR      C    34    ALA      N     1.898     
   34    ALA      C    35    ASN      N    -0.472     
   35    ASN      C    36    ASP      N    -0.618     
   36    ASP      C    37    ASN      N     1.366     
   37    ASN      C    38    GLY      N     1.742     
   38    GLY      C    39    VAL      N    -0.444     
   42    VAL      C    43    TRP      N    -2.984     
   43    TRP      C    44    THR      N     0.968     
   44    THR      C    45    TYR      N    -0.594     
   45    TYR      C    46    ASP      N     0.940     
   46    ASP      C    47    ASP      N    -0.402     
   47    ASP      C    48    ALA      N    -0.194     
   48    ALA      C    49    THR      N    -0.868     
   49    THR      C    50    LYS      N     0.326     
   50    LYS      C    51    THR      N    -2.602     
   51    THR      C    52    PHE      N     1.666     
   52    PHE      C    53    THR      N    -1.054     
   53    THR      C    54    VAL      N     0.352     
   54    VAL      C    55    THR      N     0.076     
   55    THR      C    56    GLU      N    -0.386 

    2    GLN     CA     2    GLN     HA    29.248     
    3    TYR     CA     3    TYR     HA    36.404     
    4    LYS     CA     4    LYS     HA    41.096     
    5    LEU     CA     5    LEU     HA    42.639     
    6    VAL     CA     6    VAL     HA    37.904     
    7    ILE     CA     7    ILE     HA    26.974     
    8    ASN     CA     8    ASN     HA    23.801     
    9    GLY     CA     9    GLY     HA#   54.500     
   12    LEU     CA    12    LEU     HA    30.329     
   13    LYS     CA    13    LYS     HA    26.588     
   14    GLY     CA    14    GLY     HA#   54.760     
   15    GLU     CA    15    GLU     HA    34.267     
   16    THR     CA    16    THR     HA    33.305     
   17    THR     CA    17    THR     HA    39.254     
   18    THR     CA    18    THR     HA    41.240     
   19    LYS     CA    19    LYS     HA    31.762     
   20    ALA     CA    20    ALA     HA    10.636     
   21    VAL     CA    21    VAL     HA     9.944     
   22    ASP     CA    22    ASP     HA    27.710     
   23    ALA     CA    23    ALA     HA    19.491     
   27    GLU     CA    27    GLU     HA   -34.244     
   28    LYS     CA    28    LYS     HA   -20.276     
   29    ALA     CA    29    ALA     HA    32.192     
   30    PHE     CA    30    PHE     HA    33.187     
   31    LYS     CA    31    LYS     HA   -51.346     
   32    GLN     CA    32    GLN     HA     4.506     
   33    TYR     CA    33    TYR     HA    42.230     
   34    ALA     CA    34    ALA     HA    -3.207     
   35    ASN     CA    35    ASN     HA   -41.750     
   36    ASP     CA    36    ASP     HA    24.039     
   37    ASN     CA    37    ASN     HA    37.686     
   38    GLY     CA    38    GLY     HA#   -1.692     
   42    VAL     CA    42    VAL     HA     6.185     
   43    TRP     CA    43    TRP     HA    27.419     
   44    THR     CA    44    THR     HA    23.599     
   45    TYR     CA    45    TYR     HA    37.344     
   46    ASP     CA    46    ASP     HA    40.329     
   47    ASP     CA    47    ASP     HA    30.267     
   48    ALA     CA    48    ALA     HA   -56.646     
   49    THR     CA    49    THR     HA    -3.485     
   50    LYS     CA    50    LYS     HA    23.735     
   51    THR     CA    51    THR     HA    34.829     
   52    PHE     CA    52    PHE     HA    43.214     
   53    THR     CA    53    THR     HA    39.814     
   54    VAL     CA    54    VAL     HA    36.424     
   55    THR     CA    55    THR     HA    29.428

    3    TYR     HN     3    TYR      N    17.168     
    4    LYS     HN     4    LYS      N    21.874     
    5    LEU     HN     5    LEU      N    20.181     
    6    VAL     HN     6    VAL      N    17.237     
    7    ILE     HN     7    ILE      N    16.428     
    8    ASN     HN     8    ASN      N     5.470     
    9    GLY     HN     9    GLY      N    12.408     
   12    LEU     HN    12    LEU      N    16.178     
   13    LYS     HN    13    LYS      N    15.896     
   14    GLY     HN    14    GLY      N    19.671     
   15    GLU     HN    15    GLU      N    19.811     
   16    THR     HN    16    THR      N    21.622     
   17    THR     HN    17    THR      N    21.296     
   18    THR     HN    18    THR      N    19.770     
   19    LYS     HN    19    LYS      N    19.137     
   20    ALA     HN    20    ALA      N    12.772     
   21    VAL     HN    21    VAL      N    14.060     
   22    ASP     HN    22    ASP      N     7.346     
   23    ALA     HN    23    ALA      N    10.892     
   28    LYS     HN    28    LYS      N   -20.215     
   29    ALA     HN    29    ALA      N    -2.426     
   30    PHE     HN    30    PHE      N     0.908     
   31    LYS     HN    31    LYS      N   -18.406     
   32    GLN     HN    32    GLN      N   -20.754     
   33    TYR     HN    33    TYR      N    -6.338     
   34    ALA     HN    34    ALA      N    -5.420     
   35    ASN     HN    35    ASN      N   -23.762     
   36    ASP     HN    36    ASP      N   -15.885     
   38    GLY     HN    38    GLY      N   -20.376     
   42    VAL     HN    42    VAL      N   -11.010     
   43    TRP     HN    43    TRP      N    12.075     
   44    THR     HN    44    THR      N    18.342     
   45    TYR     HN    45    TYR      N    19.799     
   46    ASP     HN    46    ASP      N    20.868     
   47    ASP     HN    47    ASP      N    15.362     
   48    ALA     HN    48    ALA      N   -10.992     
   49    THR     HN    49    THR      N    -2.067     
   50    LYS     HN    50    LYS      N    19.409     
   51    THR     HN    51    THR      N    21.409     
   52    PHE     HN    52    PHE      N    18.507     
   53    THR     HN    53    THR      N    16.459     
   54    VAL     HN    54    VAL      N    15.767     
   55    THR     HN    55    THR      N     9.279 

excluded couplings
#   10    LYS      C    10    LYS     CA     3.795       
#   11    THR      C    11    THR     CA    -2.830       
#   24    GLU      C    24    GLU     CA     3.502     
#   25    THR      C    25    THR     CA    -2.526     
#   26    ALA      C    26    ALA     CA    -2.976     
#   39    VAL      C    39    VAL     CA     1.869     
#   40    ASP      C    40    ASP     CA     1.813       
#   41    GLY      C    41    GLY     CA     0.338     

#   10    LYS      C    11    THR      N    -0.012 
#   11    THR      C    12    LEU      N    -1.896 
#   24    GLU      C    25    THR      N    -1.320     
#   25    THR      C    26    ALA      N     1.084     
#   26    ALA      C    27    GLU      N     1.820     
#   39    VAL      C    40    ASP      N    -0.262     
#   40    ASP      C    41    GLY      N     0.222 
#   41    GLY      C    42    VAL      N     1.784     

#   10    LYS     CA    10    LYS     HA    18.139 
#   11    THR     CA    11    THR     HA   -23.085 
#   24    GLU     CA    24    GLU     HA   -52.233     
#   25    THR     CA    25    THR     HA    25.500     
#   26    ALA     CA    26    ALA     HA    41.889     
#   39    VAL     CA    39    VAL     HA   -59.692     
#   40    ASP     CA    40    ASP     HA   -56.871 
#   41    GLY     CA    41    GLY     HA#  -22.020     

#   10    LYS     HN    10    LYS      N     5.028
#   11    THR     HN    11    THR      N    -7.451
#   24    GLU     HN    24    GLU      N   -13.218     
#   26    ALA     HN    26    ALA      N     7.253     
#   39    VAL     HN    39    VAL      N   -26.871     
#   40    ASP     HN    40    ASP      N   -25.108
#   41    GLY     HN    41    GLY      N   -22.136     
#   56    GLU     HN    56    GLU      N    13.482


Medium B (PEG)

    2    GLN      C     2    GLN     CA    -0.668     
    3    TYR      C     3    TYR     CA    -1.119     
    4    LYS      C     4    LYS     CA    -2.096     
    5    LEU      C     5    LEU     CA    -0.356     
    6    VAL      C     6    VAL     CA    -2.366     
    7    ILE      C     7    ILE     CA    -1.245     
    8    ASN      C     8    ASN     CA    -2.399     
    9    GLY      C     9    GLY     CA    -1.891     
   12    LEU      C    12    LEU     CA     0.003     
   13    LYS      C    13    LYS     CA    -1.538     
   14    GLY      C    14    GLY     CA    -1.414     
   15    GLU      C    15    GLU     CA     0.218     
   16    THR      C    16    THR     CA    -1.506     
   17    THR      C    17    THR     CA     0.815     
   18    THR      C    18    THR     CA    -2.669     
   19    LYS      C    19    LYS     CA     1.710     
   20    ALA      C    20    ALA     CA    -0.999     
   21    VAL      C    21    VAL     CA     2.162     
   22    ASP      C    22    ASP     CA    -3.228     
   23    ALA      C    23    ALA     CA    -0.822     
   27    GLU      C    27    GLU     CA     0.415     
   28    LYS      C    28    LYS     CA     2.127     
   29    ALA      C    29    ALA     CA    -1.752     
   30    PHE      C    30    PHE     CA    -2.436     
   31    LYS      C    31    LYS     CA     1.240     
   32    GLN      C    32    GLN     CA     1.045     
   33    TYR      C    33    TYR     CA    -2.868     
   34    ALA      C    34    ALA     CA    -1.379     
   35    ASN      C    35    ASN     CA     2.113     
   36    ASP      C    36    ASP     CA    -0.038     
   37    ASN      C    37    ASN     CA    -1.703     
   38    GLY      C    38    GLY     CA     1.854     
   42    VAL      C    42    VAL     CA    -2.529     
   43    TRP      C    43    TRP     CA     0.578     
   44    THR      C    44    THR     CA    -2.334     
   45    TYR      C    45    TYR     CA     0.307     
   46    ASP      C    46    ASP     CA    -2.944     
   47    ASP      C    47    ASP     CA    -0.043     
   48    ALA      C    48    ALA     CA     2.287     
   49    THR      C    49    THR     CA     1.483     
   50    LYS      C    50    LYS     CA    -1.928     
   51    THR      C    51    THR     CA    -0.942     
   52    PHE      C    52    PHE     CA    -1.691     
   53    THR      C    53    THR     CA    -1.022     
   54    VAL      C    54    VAL     CA    -2.068     
   55    THR      C    55    THR     CA    -2.146

    2    GLN      C     3    TYR      N    -1.216     
    3    TYR      C     4    LYS      N    -0.526     
    4    LYS      C     5    LEU      N    -0.690     
    5    LEU      C     6    VAL      N    -0.088     
    6    VAL      C     7    ILE      N     0.050     
    7    ILE      C     8    ASN      N     0.600     
    8    ASN      C     9    GLY      N     1.006     
    9    GLY      C    10    LYS      N    -1.232     
   12    LEU      C    13    LYS      N     0.032     
   13    LYS      C    14    GLY      N    -1.096     
   14    GLY      C    15    GLU      N    -1.266     
   15    GLU      C    16    THR      N    -0.114     
   16    THR      C    17    THR      N    -0.838     
   17    THR      C    18    THR      N    -0.286     
   18    THR      C    19    LYS      N    -0.556     
   19    LYS      C    20    ALA      N     0.938     
   20    ALA      C    21    VAL      N     0.600     
   21    VAL      C    22    ASP      N    -1.600     
   22    ASP      C    23    ALA      N     0.840     
   23    ALA      C    24    GLU      N     0.754     
   27    GLU      C    28    LYS      N     0.146     
   28    LYS      C    29    ALA      N    -0.318     
   30    PHE      C    31    LYS      N     1.102     
   31    LYS      C    32    GLN      N    -0.228     
   32    GLN      C    33    TYR      N     0.200     
   33    TYR      C    34    ALA      N     1.160     
   34    ALA      C    35    ASN      N     0.622     
   35    ASN      C    36    ASP      N    -0.586     
   36    ASP      C    37    ASN      N     0.978     
   37    ASN      C    38    GLY      N     1.126     
   38    GLY      C    39    VAL      N    -1.030     
   42    VAL      C    43    TRP      N    -1.152     
   43    TRP      C    44    THR      N    -0.168     
   44    THR      C    45    TYR      N    -0.788     
   45    TYR      C    46    ASP      N     0.224     
   46    ASP      C    47    ASP      N     0.050     
   47    ASP      C    48    ALA      N     0.670     
   48    ALA      C    49    THR      N    -1.290     
   49    THR      C    50    LYS      N     0.984     
   50    LYS      C    51    THR      N    -1.112     
   51    THR      C    52    PHE      N     0.208     
   52    PHE      C    53    THR      N    -0.974     
   53    THR      C    54    VAL      N    -0.314     
   54    VAL      C    55    THR      N    -0.102     
   55    THR      C    56    GLU      N    -0.264

    2    GLN     CA     2    GLN     HA    12.017     
    3    TYR     CA     3    TYR     HA    14.734     
    4    LYS     CA     4    LYS     HA    22.676     
    5    LEU     CA     5    LEU     HA    23.759     
    6    VAL     CA     6    VAL     HA    22.100     
    7    ILE     CA     7    ILE     HA    19.873     
    8    ASN     CA     8    ASN     HA    19.539     
    9    GLY     CA     9    GLY     HA#   36.970     
   12    LEU     CA    12    LEU     HA    21.038     
   13    LYS     CA    13    LYS     HA    19.835     
   14    GLY     CA    14    GLY     HA#   32.850     
   15    GLU     CA    15    GLU     HA    19.452     
   16    THR     CA    16    THR     HA    17.231     
   17    THR     CA    17    THR     HA    21.852     
   18    THR     CA    18    THR     HA    22.756     
   19    LYS     CA    19    LYS     HA    15.474     
   20    ALA     CA    20    ALA     HA    13.703     
   21    VAL     CA    21    VAL     HA    -8.593     
   22    ASP     CA    22    ASP     HA     4.420     
   23    ALA     CA    23    ALA     HA    18.319     
   27    GLU     CA    27    GLU     HA     0.694     
   28    LYS     CA    28    LYS     HA   -23.575     
   29    ALA     CA    29    ALA     HA    11.731     
   30    PHE     CA    30    PHE     HA    22.091     
   31    LYS     CA    31    LYS     HA   -11.487     
   32    GLN     CA    32    GLN     HA   -15.368     
   33    TYR     CA    33    TYR     HA    20.755     
   34    ALA     CA    34    ALA     HA    12.615     
   35    ASN     CA    35    ASN     HA   -21.200     
   36    ASP     CA    36    ASP     HA    -0.657     
   37    ASN     CA    37    ASN     HA    16.711     
   38    GLY     CA    38    GLY     HA#    2.392     
   42    VAL     CA    42    VAL     HA    14.010     
   43    TRP     CA    43    TRP     HA    20.295     
   44    THR     CA    44    THR     HA    20.218     
   45    TYR     CA    45    TYR     HA    23.196     
   46    ASP     CA    46    ASP     HA    23.105     
   47    ASP     CA    47    ASP     HA    18.431     
   48    ALA     CA    48    ALA     HA   -31.788     
   49    THR     CA    49    THR     HA   -18.012     
   50    LYS     CA    50    LYS     HA    18.733     
   51    THR     CA    51    THR     HA    20.671     
   52    PHE     CA    52    PHE     HA    23.543     
   53    THR     CA    53    THR     HA    23.197     
   54    VAL     CA    54    VAL     HA    22.685     
   55    THR     CA    55    THR     HA    20.791

    3    TYR     HN     3    TYR      N     8.878     
    4    LYS     HN     4    LYS      N    10.584     
    5    LEU     HN     5    LEU      N    11.162     
    6    VAL     HN     6    VAL      N    10.768     
    7    ILE     HN     7    ILE      N     8.784     
    8    ASN     HN     8    ASN      N     7.791     
    9    GLY     HN     9    GLY      N     5.210     
   12    LEU     HN    12    LEU      N     8.599     
   13    LYS     HN    13    LYS      N     9.598     
   14    GLY     HN    14    GLY      N    11.174     
   15    GLU     HN    15    GLU      N    11.160     
   16    THR     HN    16    THR      N    11.281     
   17    THR     HN    17    THR      N    10.417     
   18    THR     HN    18    THR      N     7.495     
   19    LYS     HN    19    LYS      N     6.883     
   20    ALA     HN    20    ALA      N     3.734     
   21    VAL     HN    21    VAL      N     5.021     
   22    ASP     HN    22    ASP      N    -1.665     
   23    ALA     HN    23    ALA      N     1.174     
   28    LYS     HN    28    LYS      N   -13.783     
   29    ALA     HN    29    ALA      N    -9.107     
   30    PHE     HN    30    PHE      N    -3.803     
   31    LYS     HN    31    LYS      N    -9.141     
   32    GLN     HN    32    GLN      N   -15.848     
   33    TYR     HN    33    TYR      N    -9.585     
   34    ALA     HN    34    ALA      N    -4.899     
   35    ASN     HN    35    ASN      N   -11.417     
   36    ASP     HN    36    ASP      N   -14.628     
   38    GLY     HN    38    GLY      N    -1.726     
   42    VAL     HN    42    VAL      N     2.720     
   43    TRP     HN    43    TRP      N     7.463     
   44    THR     HN    44    THR      N    11.237     
   45    TYR     HN    45    TYR      N    11.335     
   46    ASP     HN    46    ASP      N    11.217     
   47    ASP     HN    47    ASP      N     7.896     
   48    ALA     HN    48    ALA      N    -6.654     
   49    THR     HN    49    THR      N    -6.331     
   50    LYS     HN    50    LYS      N    10.328     
   51    THR     HN    51    THR      N    10.868     
   52    PHE     HN    52    PHE      N    10.165     
   53    THR     HN    53    THR      N    10.967     
   54    VAL     HN    54    VAL      N     9.879     
   55    THR     HN    55    THR      N     9.152

excluded couplings
#    1    MET      C     1    MET     CA    -1.825
#   10    LYS      C    10    LYS     CA     2.207
#   11    THR      C    11    THR     CA    -2.325
#   24    GLU      C    24    GLU     CA     1.293     
#   25    THR      C    25    THR     CA     0.103     
#   26    ALA      C    26    ALA     CA    -2.514     
#   39    VAL      C    39    VAL     CA     1.772     
#   40    ASP      C    40    ASP     CA     1.321
#   41    GLY      C    41    GLY     CA    -0.109     

#    1    MET      C     2    GLN      N     0.568
#   10    LYS      C    11    THR      N     0.600
#   11    THR      C    12    LEU      N    -0.774
#   24    GLU      C    25    THR      N    -1.230     
#   25    THR      C    26    ALA      N     0.686     
#   26    ALA      C    27    GLU      N     0.898     
#   39    VAL      C    40    ASP      N    -0.050     
#   40    ASP      C    41    GLY      N    -0.596
#   41    GLY      C    42    VAL      N     0.910     

#   1     MET     CA     1    MET     HA    -4.807
#   10    LYS     CA    10    LYS     HA    13.756
#   11    THR     CA    11    THR     HA     2.450
#   24    GLU     CA    24    GLU     HA   -26.790     
#   25    THR     CA    25    THR     HA    -1.300     
#   26    ALA     CA    26    ALA     HA    22.898     
#   39    VAL     CA    39    VAL     HA   -23.490     
#   40    ASP     CA    40    ASP     HA   -25.074
#   41    GLY     CA    41    GLY     HA#  -12.140     

#   10    LYS     HN    10    LYS      N     6.090
#   11    THR     HN    11    THR      N     3.032
#   24    GLU     HN    24    GLU      N    -9.867     
#   26    ALA     HN    26    ALA      N    -2.407     
#   39    VAL     HN    39    VAL      N   -10.420     
#   40    ASP     HN    40    ASP      N    -6.234
#   41    GLY     HN    41    GLY      N    -6.378     
#   56    GLU     HN    56    GLU      N     8.291


Medium C (Pf1 phage)

    2    GLN      C     2    GLN     CA     4.257     
    3    TYR      C     3    TYR     CA    -1.986     
    4    LYS      C     4    LYS     CA     5.443     
    5    LEU      C     5    LEU     CA    -1.664     
    6    VAL      C     6    VAL     CA     3.479     
    7    ILE      C     7    ILE     CA     0.067     
    8    ASN      C     8    ASN     CA     2.472     
    9    GLY      C     9    GLY     CA     0.227     
   12    LEU      C    12    LEU     CA    -2.137     
   13    LYS      C    13    LYS     CA     5.354     
   14    GLY      C    14    GLY     CA    -1.435     
   15    GLU      C    15    GLU     CA     0.814     
   16    THR      C    16    THR     CA    -1.437     
   17    THR      C    17    THR     CA    -2.215     
   18    THR      C    18    THR     CA    -0.076     
   19    LYS      C    19    LYS     CA    -1.695     
   20    ALA      C    20    ALA     CA    -1.508     
   21    VAL      C    21    VAL     CA     0.389     
   22    ASP      C    22    ASP     CA     2.703     
   23    ALA      C    23    ALA     CA     0.426     
   27    GLU      C    27    GLU     CA    -2.558     
   28    LYS      C    28    LYS     CA    -2.154     
   29    ALA      C    29    ALA     CA     0.348     
   30    PHE      C    30    PHE     CA     4.765     
   31    LYS      C    31    LYS     CA    -3.308     
   32    GLN      C    32    GLN     CA    -2.472     
   33    TYR      C    33    TYR     CA     3.782     
   34    ALA      C    34    ALA     CA     0.238     
   35    ASN      C    35    ASN     CA    -2.560     
   36    ASP      C    36    ASP     CA    -1.487     
   37    ASN      C    37    ASN     CA     4.592     
   38    GLY      C    38    GLY     CA    -1.976     
   42    VAL      C    42    VAL     CA     5.090     
   43    TRP      C    43    TRP     CA    -2.883     
   44    THR      C    44    THR     CA     5.853     
   45    TYR      C    45    TYR     CA    -2.561     
   46    ASP      C    46    ASP     CA     4.740     
   47    ASP      C    47    ASP     CA     1.580     
   48    ALA      C    48    ALA     CA    -1.084     
   49    THR      C    49    THR     CA    -2.953     
   50    LYS      C    50    LYS     CA    -1.010     
   51    THR      C    51    THR     CA     4.045     
   52    PHE      C    52    PHE     CA    -0.720     
   53    THR      C    53    THR     CA     2.402     
   54    VAL      C    54    VAL     CA    -0.041     
   55    THR      C    55    THR     CA     3.011       

    2    GLN      C     3    TYR      N     1.084     
    3    TYR      C     4    LYS      N     1.268     
    4    LYS      C     5    LEU      N    -0.954     
    5    LEU      C     6    VAL      N     1.106     
    6    VAL      C     7    ILE      N    -1.562     
    7    ILE      C     8    ASN      N     1.758     
    8    ASN      C     9    GLY      N    -1.514     
    9    GLY      C    10    LYS      N     1.506     
   12    LEU      C    13    LYS      N     0.896     
   13    LYS      C    14    GLY      N    -0.416     
   14    GLY      C    15    GLU      N     2.704     
   15    GLU      C    16    THR      N    -0.978     
   16    THR      C    17    THR      N     1.720     
   17    THR      C    18    THR      N    -1.286     
   18    THR      C    19    LYS      N     0.858     
   19    LYS      C    20    ALA      N    -1.568     
   20    ALA      C    21    VAL      N    -1.566     
   21    VAL      C    22    ASP      N     2.992     
   22    ASP      C    23    ALA      N     0.618     
   23    ALA      C    24    GLU      N    -1.200     
   27    GLU      C    28    LYS      N    -0.594     
   28    LYS      C    29    ALA      N     2.416     
   30    PHE      C    31    LYS      N    -0.522     
   31    LYS      C    32    GLN      N     1.640     
   32    GLN      C    33    TYR      N     0.370     
   33    TYR      C    34    ALA      N    -0.146     
   34    ALA      C    35    ASN      N    -1.280     
   35    ASN      C    36    ASP      N     2.896     
   36    ASP      C    37    ASN      N    -1.340     
   37    ASN      C    38    GLY      N     0.664     
   38    GLY      C    39    VAL      N    -0.212     
   42    VAL      C    43    TRP      N    -0.660     
   43    TRP      C    44    THR      N     1.136     
   44    THR      C    45    TYR      N    -0.844     
   45    TYR      C    46    ASP      N     1.404     
   46    ASP      C    47    ASP      N    -1.384     
   47    ASP      C    48    ALA      N    -1.210     
   48    ALA      C    49    THR      N    -0.274     
   49    THR      C    50    LYS      N    -0.994     
   50    LYS      C    51    THR      N     2.212     
   51    THR      C    52    PHE      N    -1.346     
   52    PHE      C    53    THR      N     2.714     
   53    THR      C    54    VAL      N    -1.484     
   54    VAL      C    55    THR      N     2.454     
   55    THR      C    56    GLU      N    -1.560       

    2    GLN     CA     2    GLN     HA   -30.753     
    3    TYR     CA     3    TYR     HA   -30.549     
    4    LYS     CA     4    LYS     HA   -14.304     
    5    LEU     CA     5    LEU     HA    -9.886     
    6    VAL     CA     6    VAL     HA    -3.219     
    7    ILE     CA     7    ILE     HA    -7.028     
    8    ASN     CA     8    ASN     HA   -11.673     
    9    GLY     CA     9    GLY     HA#  -14.710     
   12    LEU     CA    12    LEU     HA   -10.696     
   13    LYS     CA    13    LYS     HA   -16.938     
   14    GLY     CA    14    GLY     HA#  -32.380     
   15    GLU     CA    15    GLU     HA     6.533     
   16    THR     CA    16    THR     HA    12.711     
   17    THR     CA    17    THR     HA    -1.616     
   18    THR     CA    18    THR     HA    -7.219     
   19    LYS     CA    19    LYS     HA   -29.553     
   20    ALA     CA    20    ALA     HA   -18.181     
   21    VAL     CA    21    VAL     HA    27.473     
   22    ASP     CA    22    ASP     HA   -19.749     
   23    ALA     CA    23    ALA     HA   -20.083     
   27    GLU     CA    27    GLU     HA   -18.974     
   28    LYS     CA    28    LYS     HA    55.162     
   29    ALA     CA    29    ALA     HA   -29.428     
   30    PHE     CA    30    PHE     HA   -16.442     
   31    LYS     CA    31    LYS     HA     7.185     
   32    GLN     CA    32    GLN     HA    30.856     
   33    TYR     CA    33    TYR     HA   -22.753     
   34    ALA     CA    34    ALA     HA   -22.876     
   35    ASN     CA    35    ASN     HA    44.819     
   36    ASP     CA    36    ASP     HA    -9.526     
   37    ASN     CA    37    ASN     HA   -27.666     
   38    GLY     CA    38    GLY     HA#  -26.938     
   42    VAL     CA    42    VAL     HA   -18.492     
   43    TRP     CA    43    TRP     HA    -9.169     
   44    THR     CA    44    THR     HA   -14.323     
   45    TYR     CA    45    TYR     HA   -13.291     
   46    ASP     CA    46    ASP     HA    -3.639     
   47    ASP     CA    47    ASP     HA   -22.235     
   48    ALA     CA    48    ALA     HA    14.762     
   49    THR     CA    49    THR     HA    43.515     
   50    LYS     CA    50    LYS     HA    -7.877     
   51    THR     CA    51    THR     HA    -9.700     
   52    PHE     CA    52    PHE     HA    -9.535     
   53    THR     CA    53    THR     HA    -3.820     
   54    VAL     CA    54    VAL     HA    -9.270     
   55    THR     CA    55    THR     HA    -8.267

    3    TYR     HN     3    TYR      N   -12.720     
    4    LYS     HN     4    LYS      N   -10.641     
    5    LEU     HN     5    LEU      N     1.384     
    6    VAL     HN     6    VAL      N    -6.942     
    7    ILE     HN     7    ILE      N     4.445     
    8    ASN     HN     8    ASN      N    -9.344     
    9    GLY     HN     9    GLY      N    15.914     
   12    LEU     HN    12    LEU      N    -1.390     
   13    LYS     HN    13    LYS      N    -9.651     
   14    GLY     HN    14    GLY      N    -4.878     
   15    GLU     HN    15    GLU      N    -5.053     
   16    THR     HN    16    THR      N    -7.263     
   17    THR     HN    17    THR      N   -12.536     
   18    THR     HN    18    THR      N   -15.558     
   19    LYS     HN    19    LYS      N   -13.134     
   20    ALA     HN    20    ALA      N   -11.090     
   21    VAL     HN    21    VAL      N   -12.548     
   22    ASP     HN    22    ASP      N   -11.591     
   23    ALA     HN    23    ALA      N   -15.371     
   28    LYS     HN    28    LYS      N     2.314     
   29    ALA     HN    29    ALA      N    -3.031     
   30    PHE     HN    30    PHE      N   -10.815     
   31    LYS     HN    31    LYS      N    -4.414     
   32    GLN     HN    32    GLN      N     7.091     
   33    TYR     HN    33    TYR      N    -4.535     
   34    ALA     HN    34    ALA      N    -9.864     
   35    ASN     HN    35    ASN      N    -0.132     
   36    ASP     HN    36    ASP      N     2.161     
   38    GLY     HN    38    GLY      N    -6.736     
   42    VAL     HN    42    VAL      N   -11.635     
   43    TRP     HN    43    TRP      N    -1.462     
   44    THR     HN    44    THR      N    -6.081     
   45    TYR     HN    45    TYR      N     0.637     
   46    ASP     HN    46    ASP      N    -8.182     
   47    ASP     HN    47    ASP      N    11.084     
   48    ALA     HN    48    ALA      N    22.294     
   49    THR     HN    49    THR      N    24.224     
   50    LYS     HN    50    LYS      N    -7.604     
   51    THR     HN    51    THR      N   -10.406     
   52    PHE     HN    52    PHE      N     2.713     
   53    THR     HN    53    THR      N    -5.031     
   54    VAL     HN    54    VAL      N    -1.318     
   55    THR     HN    55    THR      N    -9.796

excluded couplings
#   10    LYS      C    10    LYS     CA    -1.624       
#   11    THR      C    11    THR     CA     5.840       
#   24    GLU      C    24    GLU     CA    -3.326     
#   25    THR      C    25    THR     CA    -2.260     
#   26    ALA      C    26    ALA     CA     5.963     
#   39    VAL      C    39    VAL     CA    -1.464     
#   40    ASP      C    40    ASP     CA    -1.453       
#   41    GLY      C    41    GLY     CA    -2.599     

#   10    LYS      C    11    THR      N    -0.200       
#   11    THR      C    12    LEU      N    -0.772       
#   24    GLU      C    25    THR      N     2.694     
#   25    THR      C    26    ALA      N    -1.338     
#   26    ALA      C    27    GLU      N     0.172     
#   39    VAL      C    40    ASP      N     1.462     
#   40    ASP      C    41    GLY      N    -1.408       
#   41    GLY      C    42    VAL      N    -1.544     

#   10    LYS     CA    10    LYS     HA   -22.415
#   11    THR     CA    11    THR     HA   -19.399
#   24    GLU     CA    24    GLU     HA    42.271     
#   25    THR     CA    25    THR     HA     0.500     
#   26    ALA     CA    26    ALA     HA   -10.082     
#   39    VAL     CA    39    VAL     HA    18.405     
#   40    ASP     CA    40    ASP     HA    14.973
#   41    GLY     CA    41    GLY     HA#   42.270     

#   10    LYS     HN    10    LYS      N    -9.728
#   11    THR     HN    11    THR      N   -11.940
#   24    GLU     HN    24    GLU      N    -2.619     
#   26    ALA     HN    26    ALA      N   -10.897     
#   39    VAL     HN    39    VAL      N    15.549     
#   40    ASP     HN    40    ASP      N    -2.658
#   41    GLY     HN    41    GLY      N     5.299     




Medium D (negatively charged polyacrylamide gel)

    2    GLN      C     2    GLN     CA     3.557     
    3    TYR      C     3    TYR     CA    -3.761     
    4    LYS      C     4    LYS     CA     3.170     
    5    LEU      C     5    LEU     CA    -2.637     
    6    VAL      C     6    VAL     CA     1.092     
    7    ILE      C     7    ILE     CA    -1.567     
    8    ASN      C     8    ASN     CA     0.222     
    9    GLY      C     9    GLY     CA    -2.496     
   12    LEU      C    12    LEU     CA    -2.306     
   13    LYS      C    13    LYS     CA     3.188     
   14    GLY      C    14    GLY     CA    -3.692     
   15    GLU      C    15    GLU     CA     1.132     
   16    THR      C    16    THR     CA    -3.966     
   17    THR      C    17    THR     CA    -1.043     
   18    THR      C    18    THR     CA    -3.291     
   19    LYS      C    19    LYS     CA     0.419     
   20    ALA      C    20    ALA     CA    -3.543     
   21    VAL      C    21    VAL     CA     2.381     
   22    ASP      C    22    ASP     CA    -1.749     
   23    ALA      C    23    ALA     CA     0.098     
   27    GLU      C    27    GLU     CA    -1.802     
   28    LYS      C    28    LYS     CA    -0.165     
   29    ALA      C    29    ALA     CA    -2.287     
   30    PHE      C    30    PHE     CA     2.133     
   31    LYS      C    31    LYS     CA    -1.787     
   32    GLN      C    32    GLN     CA    -1.490     
   33    TYR      C    33    TYR     CA     0.204     
   34    ALA      C    34    ALA     CA    -0.762     
   35    ASN      C    35    ASN     CA    -0.379     
   36    ASP      C    36    ASP     CA    -2.552     
   37    ASN      C    37    ASN     CA     2.830     
   38    GLY      C    38    GLY     CA     0.104     
   42    VAL      C    42    VAL     CA     2.270     
   43    TRP      C    43    TRP     CA    -2.329     
   44    THR      C    44    THR     CA     3.125     
   45    TYR      C    45    TYR     CA    -1.725     
   46    ASP      C    46    ASP     CA     0.681     
   47    ASP      C    47    ASP     CA     2.284     
   48    ALA      C    48    ALA     CA     1.188     
   49    THR      C    49    THR     CA    -0.895     
   50    LYS      C    50    LYS     CA    -3.442     
   51    THR      C    51    THR     CA     3.662     
   52    PHE      C    52    PHE     CA    -3.241     
   53    THR      C    53    THR     CA     1.615     
   54    VAL      C    54    VAL     CA    -2.523     
   55    THR      C    55    THR     CA     0.824

    2    GLN      C     3    TYR      N    -0.282     
    3    TYR      C     4    LYS      N     0.562     
    4    LYS      C     5    LEU      N    -1.986     
    5    LEU      C     6    VAL      N     1.236     
    6    VAL      C     7    ILE      N    -1.790     
    7    ILE      C     8    ASN      N     2.318     
    8    ASN      C     9    GLY      N    -0.594     
    9    GLY      C    10    LYS      N     0.348     
   12    LEU      C    13    LYS      N     1.370     
   13    LYS      C    14    GLY      N    -1.890     
   14    GLY      C    15    GLU      N     1.538     
   15    GLU      C    16    THR      N    -1.608     
   16    THR      C    17    THR      N     0.674     
   17    THR      C    18    THR      N    -1.918     
   18    THR      C    19    LYS      N     0.080     
   19    LYS      C    20    ALA      N    -0.828     
   20    ALA      C    21    VAL      N    -1.022     
   21    VAL      C    22    ASP      N     1.058     
   22    ASP      C    23    ALA      N     1.376     
   23    ALA      C    24    GLU      N    -0.516     
   27    GLU      C    28    LYS      N    -0.776     
   28    LYS      C    29    ALA      N     2.158     
   30    PHE      C    31    LYS      N     0.712     
   31    LYS      C    32    GLN      N     1.134     
   32    GLN      C    33    TYR      N     0.700     
   33    TYR      C    34    ALA      N     1.086     
   34    ALA      C    35    ASN      N    -0.542     
   35    ASN      C    36    ASP      N     2.254     
   36    ASP      C    37    ASN      N    -0.236     
   37    ASN      C    38    GLY      N     1.744     
   38    GLY      C    39    VAL      N    -1.642     
   42    VAL      C    43    TRP      N    -1.854     
   43    TRP      C    44    THR      N     1.324     
   44    THR      C    45    TYR      N    -1.994     
   45    TYR      C    46    ASP      N     1.738     
   46    ASP      C    47    ASP      N    -1.564     
   47    ASP      C    48    ALA      N    -0.490     
   49    THR      C    50    LYS      N     0.036     
   50    LYS      C    51    THR      N     0.922     
   51    THR      C    52    PHE      N    -1.054     
   52    PHE      C    53    THR      N     1.932     
   53    THR      C    54    VAL      N    -2.008     
   54    VAL      C    55    THR      N     2.410     
   55    THR      C    56    GLU      N    -2.142

    2    GLN     CA     2    GLN     HA   -13.014     
    3    TYR     CA     3    TYR     HA   -12.086     
    4    LYS     CA     4    LYS     HA    11.765     
    5    LEU     CA     5    LEU     HA    16.081     
    6    VAL     CA     6    VAL     HA    21.995     
    7    ILE     CA     7    ILE     HA    17.504     
    8    ASN     CA     8    ASN     HA    11.796     
    9    GLY     CA     9    GLY     HA#   28.990     
   12    LEU     CA    12    LEU     HA    13.394     
   13    LYS     CA    13    LYS     HA     4.464     
   14    GLY     CA    14    GLY     HA#    9.803     
   15    GLU     CA    15    GLU     HA    31.001     
   16    THR     CA    16    THR     HA    35.424     
   17    THR     CA    17    THR     HA    23.698     
   18    THR     CA    18    THR     HA    18.721     
   19    LYS     CA    19    LYS     HA    -8.793     
   20    ALA     CA    20    ALA     HA    -0.009     
   21    VAL     CA    21    VAL     HA    23.351     
   22    ASP     CA    22    ASP     HA    -9.447     
   23    ALA     CA    23    ALA     HA     0.387     
   27    GLU     CA    27    GLU     HA   -21.934     
   28    LYS     CA    28    LYS     HA    30.026     
   29    ALA     CA    29    ALA     HA   -12.347     
   30    PHE     CA    30    PHE     HA     6.836     
   31    LYS     CA    31    LYS     HA    -9.116     
   32    GLN     CA    32    GLN     HA    18.209     
   33    TYR     CA    33    TYR     HA     1.079     
   34    ALA     CA    34    ALA     HA    -9.747     
   35    ASN     CA    35    ASN     HA    19.389     
   36    ASP     CA    36    ASP     HA    -5.320     
   37    ASN     CA    37    ASN     HA   -11.430     
   38    GLY     CA    38    GLY     HA#  -25.541     
   42    VAL     CA    42    VAL     HA    -0.258     
   43    TRP     CA    43    TRP     HA    14.742     
   44    THR     CA    44    THR     HA     8.327     
   45    TYR     CA    45    TYR     HA    12.458     
   46    ASP     CA    46    ASP     HA    22.070     
   47    ASP     CA    47    ASP     HA    -0.320     
   48    ALA     CA    48    ALA     HA   -25.743     
   49    THR     CA    49    THR     HA    26.771     
   50    LYS     CA    50    LYS     HA    16.038     
   51    THR     CA    51    THR     HA    13.743     
   52    PHE     CA    52    PHE     HA    16.933     
   53    THR     CA    53    THR     HA    22.748     
   54    VAL     CA    54    VAL     HA    16.989     
   55    THR     CA    55    THR     HA    16.716

    3    TYR     HN     3    TYR      N    -2.449     
    4    LYS     HN     4    LYS      N     1.166     
    5    LEU     HN     5    LEU      N    14.249     
    6    VAL     HN     6    VAL      N     3.957     
    7    ILE     HN     7    ILE      N    16.308     
    8    ASN     HN     8    ASN      N    -1.247     
    9    GLY     HN     9    GLY      N    22.454     
   12    LEU     HN    12    LEU      N    10.887     
   13    LYS     HN    13    LYS      N     0.741     
   14    GLY     HN    14    GLY      N     7.872     
   16    THR     HN    16    THR      N     5.804     
   17    THR     HN    17    THR      N     0.284     
   18    THR     HN    18    THR      N    -6.629     
   19    LYS     HN    19    LYS      N    -4.832     
   20    ALA     HN    20    ALA      N    -4.900     
   21    VAL     HN    21    VAL      N    -4.989     
   22    ASP     HN    22    ASP      N   -14.821     
   23    ALA     HN    23    ALA      N   -15.514     
   28    LYS     HN    28    LYS      N   -16.343     
   29    ALA     HN    29    ALA      N   -14.487     
   30    PHE     HN    30    PHE      N   -17.627     
   31    LYS     HN    31    LYS      N   -18.509     
   32    GLN     HN    32    GLN      N   -13.004     
   33    TYR     HN    33    TYR      N   -16.955     
   34    ALA     HN    34    ALA      N   -17.732     
   36    ASP     HN    36    ASP      N   -15.581     
   37    ASN     HN    37    ASN      N   -13.956     
   38    GLY     HN    38    GLY      N   -10.461     
   42    VAL     HN    42    VAL      N    -8.638     
   43    TRP     HN    43    TRP      N     9.458     
   44    THR     HN    44    THR      N     7.018     
   46    ASP     HN    46    ASP      N     4.863     
   47    ASP     HN    47    ASP      N    19.872     
   48    ALA     HN    48    ALA      N    14.253     
   49    THR     HN    49    THR      N    18.689     
   50    LYS     HN    50    LYS      N     2.469     
   51    THR     HN    51    THR      N     1.331     
   52    PHE     HN    52    PHE      N    14.862     
   53    THR     HN    53    THR      N     6.394     
   54    VAL     HN    54    VAL      N    11.351     
   55    THR     HN    55    THR      N     0.023

excluded couplings
#   10    LYS      C    10    LYS     CA     0.821
#   11    THR      C    11    THR     CA     2.649
#   24    GLU      C    24    GLU     CA    -1.004     
#   25    THR      C    25    THR     CA    -2.694     
#   26    ALA      C    26    ALA     CA     2.057     
#   39    VAL      C    39    VAL     CA     0.261     
#   40    ASP      C    40    ASP     CA     0.165
#   41    GLY      C    41    GLY     CA    -3.256     

#   10    LYS      C    11    THR      N     0.458
#   11    THR      C    12    LEU      N    -1.822
#   24    GLU      C    25    THR      N     1.714     
#   25    THR      C    26    ALA      N    -0.418     
#   26    ALA      C    27    GLU      N     1.446     
#   39    VAL      C    40    ASP      N     1.476     
#   40    ASP      C    41    GLY      N    -1.784
#   41    GLY      C    42    VAL      N    -0.474     

#    1    MET     CA     1    MET     HA    21.041
#   10    LYS     CA    10    LYS     HA    -4.172
#   11    THR     CA    11    THR     HA   -17.839
#   24    GLU     CA    24    GLU     HA     9.113     
#   25    THR     CA    25    THR     HA     3.429     
#   26    ALA     CA    26    ALA     HA    15.209     
#   39    VAL     CA    39    VAL     HA   -12.620     
#   40    ASP     CA    40    ASP     HA   -18.765
#   41    GLY     CA    41    GLY     HA#   30.559     

#   10    LYS     HN    10    LYS      N    -0.844
#   11    THR     HN    11    THR      N    -8.303
#   24    GLU     HN    24    GLU      N   -17.036     
#   26    ALA     HN    26    ALA      N   -15.210     
#   39    VAL     HN    39    VAL      N     1.750     
#   40    ASP     HN    40    ASP      N   -11.245
#   41    GLY     HN    41    GLY      N    -4.503     
#   56    GLU     HN    56    GLU      N    13.341



Medium E (positively charged polyacrylamide gel)

    2    GLN      C     2    GLN     CA    -2.088     
    3    TYR      C     3    TYR     CA    -0.699     
    4    LYS      C     4    LYS     CA    -1.676     
    5    LEU      C     5    LEU     CA    -2.524     
    6    VAL      C     6    VAL     CA    -0.591     
    7    ILE      C     7    ILE     CA    -3.685     
    8    ASN      C     8    ASN     CA     0.072     
    9    GLY      C     9    GLY     CA    -3.076     
   12    LEU      C    12    LEU     CA     3.499     
   13    LYS      C    13    LYS     CA    -2.713     
   14    GLY      C    14    GLY     CA    -0.078     
   15    GLU      C    15    GLU     CA    -1.805     
   16    THR      C    16    THR     CA     0.415     
   17    THR      C    17    THR     CA    -1.440     
   18    THR      C    18    THR     CA     0.178     
   19    LYS      C    19    LYS     CA    -0.361     
   20    ALA      C    20    ALA     CA     2.106     
   21    VAL      C    21    VAL     CA     1.172     
   22    ASP      C    22    ASP     CA    -3.042     
   23    ALA      C    23    ALA     CA     1.366     
   27    GLU      C    27    GLU     CA     3.243     
   28    LYS      C    28    LYS     CA     2.297     
   29    ALA      C    29    ALA     CA    -3.576     
   30    PHE      C    30    PHE     CA    -1.041     
   31    LYS      C    31    LYS     CA     3.893     
   32    GLN      C    32    GLN     CA    -0.343     
   33    TYR      C    33    TYR     CA    -4.089     
   34    ALA      C    34    ALA     CA     1.765     
   35    ASN      C    35    ASN     CA     3.473     
   36    ASP      C    36    ASP     CA    -2.071     
   37    ASN      C    37    ASN     CA    -3.170     
   38    GLY      C    38    GLY     CA     2.337     
   42    VAL      C    42    VAL     CA    -1.652     
   43    TRP      C    43    TRP     CA     4.246     
   44    THR      C    44    THR     CA    -2.653     
   45    TYR      C    45    TYR     CA     3.557     
   46    ASP      C    46    ASP     CA    -3.612     
   47    ASP      C    47    ASP     CA     0.420     
   48    ALA      C    48    ALA     CA     2.088     
   49    THR      C    49    THR     CA     2.097     
   50    LYS      C    50    LYS     CA     1.248     
   51    THR      C    51    THR     CA    -0.927     
   52    PHE      C    52    PHE     CA    -2.394     
   53    THR      C    53    THR     CA     0.443     
   54    VAL      C    54    VAL     CA    -3.452     
   55    THR      C    55    THR     CA     0.123

    2    GLN      C     3    TYR      N     0.282     
    3    TYR      C     4    LYS      N    -1.846     
    4    LYS      C     5    LEU      N     1.178     
    5    LEU      C     6    VAL      N    -1.138     
    6    VAL      C     7    ILE      N     1.486     
    7    ILE      C     8    ASN      N    -0.256     
    8    ASN      C     9    GLY      N     2.272     
    9    GLY      C    10    LYS      N    -0.076     
   12    LEU      C    13    LYS      N    -0.184     
   13    LYS      C    14    GLY      N    -0.240     
   14    GLY      C    15    GLU      N    -1.916     
   15    GLU      C    16    THR      N    -0.900     
   16    THR      C    17    THR      N    -2.150     
   17    THR      C    18    THR      N     0.108     
   18    THR      C    19    LYS      N    -2.016     
   19    LYS      C    20    ALA      N     1.878     
   20    ALA      C    21    VAL      N    -0.998     
   21    VAL      C    22    ASP      N    -1.422     
   22    ASP      C    23    ALA      N     0.138     
   23    ALA      C    24    GLU      N    -0.556     
   27    GLU      C    28    LYS      N    -1.506     
   28    LYS      C    29    ALA      N    -0.408     
   30    PHE      C    31    LYS      N     0.022     
   31    LYS      C    32    GLN      N    -1.460     
   32    GLN      C    33    TYR      N     0.600     
   33    TYR      C    34    ALA      N     1.018     
   34    ALA      C    35    ASN      N    -0.700     
   35    ASN      C    36    ASP      N    -1.284     
   36    ASP      C    37    ASN      N     0.984     
   37    ASN      C    38    GLY      N     0.172     
   38    GLY      C    39    VAL      N     0.918     
   42    VAL      C    43    TRP      N    -1.432     
   43    TRP      C    44    THR      N     0.126     
   44    THR      C    45    TYR      N     0.960     
   45    TYR      C    46    ASP      N    -0.204     
   46    ASP      C    47    ASP      N     0.510     
   47    ASP      C    48    ALA      N    -0.342     
   48    ALA      C    49    THR      N     0.630     
   49    THR      C    50    LYS      N    -0.284     
   50    LYS      C    51    THR      N    -2.066     
   51    THR      C    52    PHE      N     2.038     
   52    PHE      C    53    THR      N    -1.590     
   53    THR      C    54    VAL      N     1.468     
   54    VAL      C    55    THR      N    -0.908     
   55    THR      C    56    GLU      N     1.338

    2    GLN     CA     2    GLN     HA    27.943     
    3    TYR     CA     3    TYR     HA    35.052     
    4    LYS     CA     4    LYS     HA    28.758     
    5    LEU     CA     5    LEU     HA    24.381     
    6    VAL     CA     6    VAL     HA    15.878     
    7    ILE     CA     7    ILE     HA     7.264     
    8    ASN     CA     8    ASN     HA     6.016     
    9    GLY     CA     9    GLY     HA#   23.708     
   12    LEU     CA    12    LEU     HA    12.875     
   13    LYS     CA    13    LYS     HA    14.494     
   14    GLY     CA    14    GLY     HA#   29.293     
   15    GLU     CA    15    GLU     HA     9.201     
   16    THR     CA    16    THR     HA     5.095     
   17    THR     CA    17    THR     HA    21.154     
   18    THR     CA    18    THR     HA    23.391     
   19    LYS     CA    19    LYS     HA    29.109     
   20    ALA     CA    20    ALA     HA     6.991     
   21    VAL     CA    21    VAL     HA    -1.679     
   22    ASP     CA    22    ASP     HA    25.020     
   23    ALA     CA    23    ALA     HA     8.538     
   27    GLU     CA    27    GLU     HA   -24.919     
   28    LYS     CA    28    LYS     HA   -22.814     
   29    ALA     CA    29    ALA     HA    30.398     
   30    PHE     CA    30    PHE     HA    18.634     
   31    LYS     CA    31    LYS     HA   -36.756     
   32    GLN     CA    32    GLN     HA    -0.927     
   33    TYR     CA    33    TYR     HA    34.939     
   34    ALA     CA    34    ALA     HA    -8.558     
   35    ASN     CA    35    ASN     HA   -35.709     
   36    ASP     CA    36    ASP     HA    21.381     
   37    ASN     CA    37    ASN     HA    37.140     
   38    GLY     CA    38    GLY     HA#    2.507     
   42    VAL     CA    42    VAL     HA    -5.519     
   43    TRP     CA    43    TRP     HA     7.284     
   44    THR     CA    44    THR     HA     9.185     
   45    TYR     CA    45    TYR     HA    21.276     
   46    ASP     CA    46    ASP     HA    21.746     
   47    ASP     CA    47    ASP     HA    24.770     
   48    ALA     CA    48    ALA     HA   -26.343     
   49    THR     CA    49    THR     HA   -10.572     
   50    LYS     CA    50    LYS     HA     3.608     
   51    THR     CA    51    THR     HA    22.599     
   52    PHE     CA    52    PHE     HA    25.207     
   53    THR     CA    53    THR     HA    18.763     
   54    VAL     CA    54    VAL     HA    16.600     
   55    THR     CA    55    THR     HA     9.544

    3    TYR     HN     3    TYR      N    15.140     
    4    LYS     HN     4    LYS      N    18.345     
    5    LEU     HN     5    LEU      N     8.644     
    6    VAL     HN     6    VAL      N    10.578     
    7    ILE     HN     7    ILE      N     1.981     
    8    ASN     HN     8    ASN      N     0.314     
    9    GLY     HN     9    GLY      N    -0.347     
   12    LEU     HN    12    LEU      N     5.219     
   13    LYS     HN    13    LYS      N    10.723     
   14    GLY     HN    14    GLY      N    10.128     
   16    THR     HN    16    THR      N    12.925     
   17    THR     HN    17    THR      N    16.826     
   18    THR     HN    18    THR      N    19.034     
   19    LYS     HN    19    LYS      N    18.853     
   20    ALA     HN    20    ALA      N    12.745     
   21    VAL     HN    21    VAL      N    13.011     
   22    ASP     HN    22    ASP      N    16.357     
   23    ALA     HN    23    ALA      N    17.196     
   28    LYS     HN    28    LYS      N    -4.470     
   29    ALA     HN    29    ALA      N     9.454     
   30    PHE     HN    30    PHE      N    12.013     
   31    LYS     HN    31    LYS      N    -3.259     
   32    GLN     HN    32    GLN      N    -5.652     
   33    TYR     HN    33    TYR      N     7.249     
   34    ALA     HN    34    ALA      N     6.827     
   36    ASP     HN    36    ASP      N    -1.878     
   37    ASN     HN    37    ASN      N    15.613     
   38    GLY     HN    38    GLY      N   -13.673     
   42    VAL     HN    42    VAL      N    -9.537     
   43    TRP     HN    43    TRP      N     0.143     
   44    THR     HN    44    THR      N     8.604     
   45    TYR     HN    45    TYR      N     9.521     
   46    ASP     HN    46    ASP      N    14.096     
   47    ASP     HN    47    ASP      N     3.498     
   48    ALA     HN    48    ALA      N   -13.468     
   49    THR     HN    49    THR      N    -8.976     
   50    LYS     HN    50    LYS      N    14.134     
   51    THR     HN    51    THR      N    17.133     
   52    PHE     HN    52    PHE      N     8.868     
   53    THR     HN    53    THR      N     8.133     
   54    VAL     HN    54    VAL      N     3.354     
   55    THR     HN    55    THR      N     3.381

excluded couplings
#   10    LYS      C    10    LYS     CA     1.788
#   11    THR      C    11    THR     CA    -2.574
#   24    GLU      C    24    GLU     CA     2.713     
#   25    THR      C    25    THR     CA    -1.328     
#   26    ALA      C    26    ALA     CA    -1.819     
#   39    VAL      C    39    VAL     CA     0.670     
#   40    ASP      C    40    ASP     CA     1.390
#   41    GLY      C    41    GLY     CA     1.990     

#   10    LYS      C    11    THR      N    -0.098
#   11    THR      C    12    LEU      N    -0.564
#   24    GLU      C    25    THR      N    -1.724     
#   25    THR      C    26    ALA      N     0.626     
#   26    ALA      C    27    GLU      N     0.402     
#   39    VAL      C    40    ASP      N    -0.824     
#   40    ASP      C    41    GLY      N    -0.158
#   41    GLY      C    42    VAL      N     1.396     

#   10    LYS     CA    10    LYS     HA    13.896
#   11    THR     CA    11    THR     HA   -16.749
#   24    GLU     CA    24    GLU     HA   -39.239     
#   25    THR     CA    25    THR     HA    15.789     
#   26    ALA     CA    26    ALA     HA    26.731     
#   39    VAL     CA    39    VAL     HA   -37.990     
#   40    ASP     CA    40    ASP     HA   -32.065
#   41    GLY     CA    41    GLY     HA#  -33.644     

#   10    LYS     HN    10    LYS      N    -1.895
#   11    THR     HN    11    THR      N    -7.125
#   24    GLU     HN    24    GLU      N     0.695     
#   26    ALA     HN    26    ALA      N    15.966     
#   39    VAL     HN    39    VAL      N   -20.068     
#   40    ASP     HN    40    ASP      N   -15.864
#   41    GLY     HN    41    GLY      N   -14.876     
#   56    GLU     HN    56    GLU      N     1.151




  Entry H atom name         Submitted Coord H atom name
    1   1H    MET   1          HT1       MET   1  -2.413 -14.178  -5.449
    2   2H    MET   1          HT2       MET   1  -0.813 -14.502  -5.921
    3   3H    MET   1          HT3       MET   1  -1.403 -12.909  -5.945
    4    HA   MET   1           HA       MET   1  -1.180 -14.544  -3.517
    5   1HB   MET   1          HB2       MET   1   0.947 -13.566  -4.990
    6   2HB   MET   1          HB1       MET   1   0.660 -12.271  -3.831
    7   1HG   MET   1          HG2       MET   1   1.038 -15.199  -3.130
    8   2HG   MET   1          HG1       MET   1   2.258 -13.939  -2.947
    9   1HE   MET   1          HE1       MET   1   2.231 -15.178  -0.531
   10   2HE   MET   1          HE2       MET   1   0.717 -16.042  -0.797
   11   3HE   MET   1          HE3       MET   1   0.916 -15.032   0.635
   12    H    GLN   2           HN       GLN   2  -1.744 -13.430  -1.655
   13    HA   GLN   2           HA       GLN   2  -3.315 -10.990  -2.078
   14   1HB   GLN   2          HB2       GLN   2  -3.349 -11.564   0.657
   15   2HB   GLN   2          HB1       GLN   2  -4.589 -12.026  -0.505
   16   1HG   GLN   2          HG2       GLN   2  -3.338 -14.137  -0.951
   17   2HG   GLN   2          HG1       GLN   2  -2.181 -13.683   0.302
   18   1HE2  GLN   2          HE21      GLN   2  -3.052 -13.497   2.559
   19   2HE2  GLN   2          HE22      GLN   2  -4.442 -14.370   2.991
   20    H    TYR   3           HN       TYR   3  -2.525  -9.066  -1.626
   21    HA   TYR   3           HA       TYR   3   0.055  -8.855  -0.145
   22   1HB   TYR   3          HB2       TYR   3  -1.036  -7.064  -2.342
   23   2HB   TYR   3          HB1       TYR   3   0.391  -6.706  -1.376
   24    HD1  TYR   3           HD1      TYR   3  -1.043  -8.929  -3.950
   25    HD2  TYR   3           HD2      TYR   3   2.489  -7.882  -1.735
   26    HE1  TYR   3           HE1      TYR   3   0.340 -10.255  -5.527
   27    HE2  TYR   3           HE2      TYR   3   3.870  -9.215  -3.307
   28    HH   TYR   3           HH       TYR   3   3.558 -11.102  -4.883
   29    H    LYS   4           HN       LYS   4   0.187  -7.151   1.379
   30    HA   LYS   4           HA       LYS   4  -2.416  -6.092   2.203
   31   1HB   LYS   4          HB2       LYS   4  -1.520  -7.767   3.738
   32   2HB   LYS   4          HB1       LYS   4   0.008  -6.905   3.827
   33   1HG   LYS   4          HG2       LYS   4  -1.045  -5.024   4.931
   34   2HG   LYS   4          HG1       LYS   4  -2.644  -5.736   4.706
   35   1HD   LYS   4          HD2       LYS   4  -0.456  -7.183   6.209
   36   2HD   LYS   4          HD1       LYS   4  -1.544  -6.054   7.013
   37   1HE   LYS   4          HE2       LYS   4  -3.486  -7.374   6.239
   38   2HE   LYS   4          HE1       LYS   4  -2.396  -8.519   5.458
   39   1HZ   LYS   4          HZ1       LYS   4  -3.140  -9.205   7.699
   40   2HZ   LYS   4          HZ2       LYS   4  -2.315  -7.870   8.349
   41   3HZ   LYS   4          HZ3       LYS   4  -1.454  -9.095   7.547
   42    H    LEU   5           HN       LEU   5  -2.484  -3.965   2.777
   43    HA   LEU   5           HA       LEU   5  -0.010  -2.340   2.544
   44   1HB   LEU   5          HB2       LEU   5  -1.562  -1.772   0.727
   45   2HB   LEU   5          HB1       LEU   5  -2.873  -1.572   1.882
   46    HG   LEU   5           HG       LEU   5  -1.561   0.275   2.965
   47   1HD1  LEU   5          HD11      LEU   5   0.243   1.273   1.404
   48   2HD1  LEU   5          HD12      LEU   5   0.303  -0.331   0.673
   49   3HD1  LEU   5          HD13      LEU   5   0.691  -0.125   2.381
   50   1HD2  LEU   5          HD21      LEU   5  -2.019   0.726   0.006
   51   2HD2  LEU   5          HD22      LEU   5  -2.123   1.924   1.296
   52   3HD2  LEU   5          HD23      LEU   5  -3.322   0.635   1.190
   53    H    VAL   6           HN       VAL   6   0.555  -1.435   4.434
   54    HA   VAL   6           HA       VAL   6  -1.404  -1.115   6.595
   55    HB   VAL   6           HB       VAL   6   1.643  -1.279   6.585
   56   1HG1  VAL   6          HG11      VAL   6  -0.303  -0.782   8.832
   57   2HG1  VAL   6          HG12      VAL   6   1.083   0.196   8.351
   58   3HG1  VAL   6          HG13      VAL   6   1.335  -1.375   9.112
   59   1HG2  VAL   6          HG21      VAL   6  -0.244  -3.202   7.938
   60   2HG2  VAL   6          HG22      VAL   6   1.461  -3.425   7.553
   61   3HG2  VAL   6          HG23      VAL   6   0.259  -3.424   6.263
   62    H    ILE   7           HN       ILE   7  -2.049   0.924   6.874
   63    HA   ILE   7           HA       ILE   7  -0.520   3.059   5.551
   64    HB   ILE   7           HB       ILE   7  -3.424   3.161   6.396
   65   1HG1  ILE   7          HG12      ILE   7  -2.798   2.962   3.512
   66   2HG1  ILE   7          HG11      ILE   7  -2.448   1.500   4.428
   67   1HG2  ILE   7          HG21      ILE   7  -1.754   4.861   4.523
   68   2HG2  ILE   7          HG22      ILE   7  -2.342   5.337   6.116
   69   3HG2  ILE   7          HG23      ILE   7  -3.483   5.059   4.801
   70   1HD1  ILE   7          HD1       ILE   7  -4.754   1.450   3.592
   71   2HD1  ILE   7          HD2       ILE   7  -5.094   2.975   4.412
   72   3HD1  ILE   7          HD3       ILE   7  -4.738   1.526   5.353
   73    H    ASN   8           HN       ASN   8   0.576   4.259   6.884
   74    HA   ASN   8           HA       ASN   8  -0.517   4.789   9.580
   75   1HB   ASN   8          HB2       ASN   8   2.364   4.702   8.657
   76   2HB   ASN   8          HB1       ASN   8   1.862   5.352  10.216
   77   1HD2  ASN   8          HD21      ASN   8  -0.082   3.545  11.039
   78   2HD2  ASN   8          HD22      ASN   8   0.589   1.995  11.202
   79    H    GLY   9           HN       GLY   9  -1.801   6.446   8.378
   80   1HA   GLY   9          HA2       GLY   9  -0.335   8.680   7.229
   81   2HA   GLY   9          HA1       GLY   9  -2.063   8.382   7.133
   82    H    LYS  10           HN       LYS  10  -1.277  10.849   7.745
   83    HA   LYS  10           HA       LYS  10  -0.927  11.498  10.476
   84   1HB   LYS  10          HB2       LYS  10  -2.051  12.970   8.105
   85   2HB   LYS  10          HB1       LYS  10  -2.055  13.700   9.702
   86   1HG   LYS  10          HG2       LYS  10   0.228  13.985   9.741
   87   2HG   LYS  10          HG1       LYS  10   0.532  12.559   8.754
   88   1HD   LYS  10          HD2       LYS  10   0.746  13.880   6.941
   89   2HD   LYS  10          HD1       LYS  10  -0.926  14.383   7.116
   90   1HE   LYS  10          HE2       LYS  10  -0.181  16.161   8.702
   91   2HE   LYS  10          HE1       LYS  10   1.490  15.692   8.387
   92   1HZ   LYS  10          HZ1       LYS  10   1.292  17.244   6.783
   93   2HZ   LYS  10          HZ2       LYS  10  -0.398  17.099   6.678
   94   3HZ   LYS  10          HZ3       LYS  10   0.604  15.965   5.906
   95    H    THR  11           HN       THR  11  -3.705  11.031   8.420
   96    HA   THR  11           HA       THR  11  -5.475  11.377  10.733
   97    HB   THR  11           HB       THR  11  -5.304  12.831   8.280
   98    HG1  THR  11           HG1      THR  11  -5.739  14.135   9.783
   99   1HG2  THR  11          HG21      THR  11  -6.969  11.416   7.277
  100   2HG2  THR  11          HG22      THR  11  -7.713  12.958   7.701
  101   3HG2  THR  11          HG23      THR  11  -7.995  11.536   8.706
  102    H    LEU  12           HN       LEU  12  -4.740   9.394   7.892
  103    HA   LEU  12           HA       LEU  12  -6.958   7.676   8.634
  104   1HB   LEU  12          HB2       LEU  12  -7.253   8.417   6.388
  105   2HB   LEU  12          HB1       LEU  12  -5.541   8.294   6.042
  106    HG   LEU  12           HG       LEU  12  -5.782   5.776   6.212
  107   1HD1  LEU  12          HD11      LEU  12  -8.709   6.581   6.286
  108   2HD1  LEU  12          HD12      LEU  12  -7.835   5.686   7.530
  109   3HD1  LEU  12          HD13      LEU  12  -8.136   4.946   5.958
  110   1HD2  LEU  12          HD21      LEU  12  -5.769   7.019   4.051
  111   2HD2  LEU  12          HD22      LEU  12  -7.520   7.202   4.165
  112   3HD2  LEU  12          HD23      LEU  12  -6.811   5.598   3.981
  113    H    LYS  13           HN       LYS  13  -6.408   5.814   9.674
  114    HA   LYS  13           HA       LYS  13  -3.738   4.716   9.136
  115   1HB   LYS  13          HB2       LYS  13  -5.152   4.908  11.804
  116   2HB   LYS  13          HB1       LYS  13  -3.580   4.165  11.528
  117   1HG   LYS  13          HG2       LYS  13  -2.731   6.364  10.702
  118   2HG   LYS  13          HG1       LYS  13  -4.289   7.085  11.130
  119   1HD   LYS  13          HD2       LYS  13  -3.970   6.210  13.466
  120   2HD   LYS  13          HD1       LYS  13  -2.344   5.713  13.004
  121   1HE   LYS  13          HE2       LYS  13  -1.671   7.980  12.610
  122   2HE   LYS  13          HE1       LYS  13  -3.335   8.560  12.735
  123   1HZ   LYS  13          HZ1       LYS  13  -2.922   8.864  14.883
  124   2HZ   LYS  13          HZ2       LYS  13  -1.451   8.017  14.809
  125   3HZ   LYS  13          HZ3       LYS  13  -2.906   7.176  15.053
  126    H    GLY  14           HN       GLY  14  -3.769   2.367   8.959
  127   1HA   GLY  14          HA2       GLY  14  -5.296   0.571  10.253
  128   2HA   GLY  14          HA1       GLY  14  -6.336   1.072   8.923
  129    H    GLU  15           HN       GLU  15  -6.281  -0.916   8.037
  130    HA   GLU  15           HA       GLU  15  -3.930  -1.454   6.346
  131   1HB   GLU  15          HB2       GLU  15  -5.416  -3.528   7.968
  132   2HB   GLU  15          HB1       GLU  15  -4.246  -3.886   6.709
  133   1HG   GLU  15          HG2       GLU  15  -2.511  -2.687   8.030
  134   2HG   GLU  15          HG1       GLU  15  -3.694  -2.465   9.319
  135    H    THR  16           HN       THR  16  -4.453  -2.574   4.424
  136    HA   THR  16           HA       THR  16  -7.161  -3.474   3.984
  137    HB   THR  16           HB       THR  16  -7.258  -1.093   3.273
  138    HG1  THR  16           HG1      THR  16  -8.452  -2.765   2.251
  139   1HG2  THR  16          HG21      THR  16  -6.062  -0.397   1.211
  140   2HG2  THR  16          HG22      THR  16  -5.142  -1.901   1.259
  141   3HG2  THR  16          HG23      THR  16  -4.958  -0.713   2.549
  142    H    THR  17           HN       THR  17  -7.115  -4.524   1.618
  143    HA   THR  17           HA       THR  17  -4.453  -5.655   1.094
  144    HB   THR  17           HB       THR  17  -5.361  -7.930   0.978
  145    HG1  THR  17           HG1      THR  17  -7.625  -6.601   0.860
  146   1HG2  THR  17          HG21      THR  17  -4.560  -7.033   3.219
  147   2HG2  THR  17          HG22      THR  17  -5.676  -8.396   3.311
  148   3HG2  THR  17          HG23      THR  17  -6.255  -6.760   3.623
  149    H    THR  18           HN       THR  18  -4.357  -6.841  -0.938
  150    HA   THR  18           HA       THR  18  -6.571  -6.575  -2.756
  151    HB   THR  18           HB       THR  18  -5.179  -4.403  -2.911
  152    HG1  THR  18           HG1      THR  18  -6.312  -5.955  -4.729
  153   1HG2  THR  18          HG21      THR  18  -3.288  -6.081  -4.551
  154   2HG2  THR  18          HG22      THR  18  -2.970  -5.760  -2.847
  155   3HG2  THR  18          HG23      THR  18  -3.084  -4.422  -3.990
  156    H    LYS  19           HN       LYS  19  -6.265  -7.979  -4.602
  157    HA   LYS  19           HA       LYS  19  -4.149 -10.040  -4.182
  158   1HB   LYS  19          HB2       LYS  19  -6.390 -10.484  -6.096
  159   2HB   LYS  19          HB1       LYS  19  -5.546 -11.629  -5.080
  160   1HG   LYS  19          HG2       LYS  19  -7.286  -9.624  -3.710
  161   2HG   LYS  19          HG1       LYS  19  -8.096 -10.867  -4.653
  162   1HD   LYS  19          HD2       LYS  19  -6.180 -11.278  -2.350
  163   2HD   LYS  19          HD1       LYS  19  -7.895 -11.663  -2.390
  164   1HE   LYS  19          HE2       LYS  19  -6.764 -13.043  -4.584
  165   2HE   LYS  19          HE1       LYS  19  -5.657 -13.291  -3.234
  166   1HZ   LYS  19          HZ1       LYS  19  -8.575 -13.819  -3.281
  167   2HZ   LYS  19          HZ2       LYS  19  -7.598 -13.953  -1.898
  168   3HZ   LYS  19          HZ3       LYS  19  -7.334 -14.974  -3.230
  169    H    ALA  20           HN       ALA  20  -2.674 -10.405  -5.812
  170    HA   ALA  20           HA       ALA  20  -3.164  -9.396  -8.488
  171   1HB   ALA  20          HB1       ALA  20  -2.293  -7.399  -7.276
  172   2HB   ALA  20          HB2       ALA  20  -1.235  -7.946  -8.576
  173   3HB   ALA  20          HB3       ALA  20  -0.835  -8.316  -6.899
  174    H    VAL  21           HN       VAL  21  -1.643 -10.125 -10.006
  175    HA   VAL  21           HA       VAL  21  -0.537 -12.689  -9.407
  176    HB   VAL  21           HB       VAL  21   0.347 -12.659 -11.695
  177   1HG1  VAL  21          HG11      VAL  21  -1.868 -12.544 -12.817
  178   2HG1  VAL  21          HG12      VAL  21  -2.530 -11.792 -11.366
  179   3HG1  VAL  21          HG13      VAL  21  -1.906 -13.440 -11.298
  180   1HG2  VAL  21          HG21      VAL  21  -0.198 -10.790 -13.198
  181   2HG2  VAL  21          HG22      VAL  21   0.882 -10.275 -11.903
  182   3HG2  VAL  21          HG23      VAL  21  -0.834  -9.876 -11.831
  183    H    ASP  22           HN       ASP  22   0.872  -9.502  -9.309
  184    HA   ASP  22           HA       ASP  22   3.332 -10.612  -8.321
  185   1HB   ASP  22          HB2       ASP  22   4.808  -9.487  -9.928
  186   2HB   ASP  22          HB1       ASP  22   3.814 -10.695 -10.731
  187    H    ALA  23           HN       ALA  23   4.860  -8.896  -7.658
  188    HA   ALA  23           HA       ALA  23   3.436  -7.164  -5.961
  189   1HB   ALA  23          HB1       ALA  23   6.374  -7.107  -6.655
  190   2HB   ALA  23          HB2       ALA  23   5.646  -8.136  -5.422
  191   3HB   ALA  23          HB3       ALA  23   5.619  -6.383  -5.236
  192    H    GLU  24           HN       GLU  24   4.976  -6.482  -9.075
  193    HA   GLU  24           HA       GLU  24   4.791  -3.681  -8.653
  194   1HB   GLU  24          HB2       GLU  24   5.870  -3.464 -10.630
  195   2HB   GLU  24          HB1       GLU  24   6.131  -5.185 -10.447
  196   1HG   GLU  24          HG2       GLU  24   4.411  -5.715 -12.003
  197   2HG   GLU  24          HG1       GLU  24   3.794  -4.064 -11.995
  198    H    THR  25           HN       THR  25   2.518  -6.015  -9.961
  199    HA   THR  25           HA       THR  25   0.667  -4.047 -10.881
  200    HB   THR  25           HB       THR  25   0.170  -6.920 -10.021
  201    HG1  THR  25           HG1      THR  25   0.531  -7.391 -12.091
  202   1HG2  THR  25          HG21      THR  25  -1.828  -6.475 -11.702
  203   2HG2  THR  25          HG22      THR  25  -1.596  -4.799 -11.207
  204   3HG2  THR  25          HG23      THR  25  -1.984  -6.028 -10.003
  205    H    ALA  26           HN       ALA  26   1.139  -5.721  -7.805
  206    HA   ALA  26           HA       ALA  26  -1.187  -4.673  -6.551
  207   1HB   ALA  26          HB1       ALA  26   0.183  -6.617  -5.708
  208   2HB   ALA  26          HB2       ALA  26  -0.220  -5.416  -4.482
  209   3HB   ALA  26          HB3       ALA  26   1.396  -5.450  -5.187
  210    H    GLU  27           HN       GLU  27   2.161  -3.532  -6.798
  211    HA   GLU  27           HA       GLU  27   1.920  -1.328  -5.054
  212   1HB   GLU  27          HB2       GLU  27   4.107  -2.100  -5.910
  213   2HB   GLU  27          HB1       GLU  27   3.650  -1.588  -7.533
  214   1HG   GLU  27          HG2       GLU  27   3.382   0.747  -6.668
  215   2HG   GLU  27          HG1       GLU  27   3.981   0.200  -5.102
  216    H    LYS  28           HN       LYS  28   1.255  -1.518  -8.533
  217    HA   LYS  28           HA       LYS  28   0.602   1.243  -8.823
  218   1HB   LYS  28          HB2       LYS  28  -0.134  -1.239 -10.375
  219   2HB   LYS  28          HB1       LYS  28  -0.850   0.316 -10.778
  220   1HG   LYS  28          HG2       LYS  28   1.293   1.268 -11.282
  221   2HG   LYS  28          HG1       LYS  28   2.134  -0.128 -10.610
  222   1HD   LYS  28          HD2       LYS  28   1.023  -1.544 -12.387
  223   2HD   LYS  28          HD1       LYS  28   0.424  -0.054 -13.114
  224   1HE   LYS  28          HE2       LYS  28   2.455   0.454 -14.000
  225   2HE   LYS  28          HE1       LYS  28   3.312   0.011 -12.529
  226   1HZ   LYS  28          HZ1       LYS  28   3.863  -1.433 -14.399
  227   2HZ   LYS  28          HZ2       LYS  28   2.237  -1.909 -14.520
  228   3HZ   LYS  28          HZ3       LYS  28   3.137  -2.300 -13.133
  229    H    ALA  29           HN       ALA  29  -1.397  -1.529  -7.916
  230    HA   ALA  29           HA       ALA  29  -3.847  -0.031  -7.892
  231   1HB   ALA  29          HB1       ALA  29  -3.900  -2.476  -7.981
  232   2HB   ALA  29          HB2       ALA  29  -4.725  -1.900  -6.532
  233   3HB   ALA  29          HB3       ALA  29  -3.095  -2.562  -6.414
  234    H    PHE  30           HN       PHE  30  -1.474  -0.792  -5.344
  235    HA   PHE  30           HA       PHE  30  -2.956   0.557  -3.339
  236   1HB   PHE  30          HB2       PHE  30  -0.095  -0.352  -3.557
  237   2HB   PHE  30          HB1       PHE  30  -0.673   0.534  -2.158
  238    HD1  PHE  30           HD1      PHE  30  -3.532  -0.801  -2.121
  239    HD2  PHE  30           HD2      PHE  30   0.472  -2.344  -2.426
  240    HE1  PHE  30           HE1      PHE  30  -4.263  -2.919  -1.076
  241    HE2  PHE  30           HE2      PHE  30  -0.269  -4.466  -1.388
  242    HZ   PHE  30           HZ       PHE  30  -2.610  -4.704  -0.601
  243    H    LYS  31           HN       LYS  31  -0.363   1.701  -5.546
  244    HA   LYS  31           HA       LYS  31  -0.128   4.233  -4.270
  245   1HB   LYS  31          HB2       LYS  31   0.387   3.408  -7.143
  246   2HB   LYS  31          HB1       LYS  31   0.835   4.964  -6.459
  247   1HG   LYS  31          HG2       LYS  31   1.792   2.640  -4.903
  248   2HG   LYS  31          HG1       LYS  31   2.467   2.753  -6.525
  249   1HD   LYS  31          HD2       LYS  31   3.249   5.011  -6.108
  250   2HD   LYS  31          HD1       LYS  31   2.452   5.037  -4.539
  251   1HE   LYS  31          HE2       LYS  31   4.460   4.361  -3.722
  252   2HE   LYS  31          HE1       LYS  31   4.030   2.775  -4.351
  253   1HZ   LYS  31          HZ1       LYS  31   5.378   3.017  -6.150
  254   2HZ   LYS  31          HZ2       LYS  31   6.249   3.951  -5.029
  255   3HZ   LYS  31          HZ3       LYS  31   5.253   4.709  -6.178
  256    H    GLN  32           HN       GLN  32  -2.317   3.042  -6.795
  257    HA   GLN  32           HA       GLN  32  -3.607   5.575  -7.230
  258   1HB   GLN  32          HB2       GLN  32  -3.800   3.607  -8.791
  259   2HB   GLN  32          HB1       GLN  32  -4.760   2.786  -7.560
  260   1HG   GLN  32          HG2       GLN  32  -6.297   3.834  -9.097
  261   2HG   GLN  32          HG1       GLN  32  -6.340   4.763  -7.599
  262   1HE2  GLN  32          HE21      GLN  32  -5.891   6.982  -7.773
  263   2HE2  GLN  32          HE22      GLN  32  -5.232   7.723  -9.150
  264    H    TYR  33           HN       TYR  33  -4.288   2.917  -5.043
  265    HA   TYR  33           HA       TYR  33  -6.625   3.984  -3.886
  266   1HB   TYR  33          HB2       TYR  33  -6.128   1.700  -3.483
  267   2HB   TYR  33          HB1       TYR  33  -4.498   2.069  -2.955
  268    HD1  TYR  33           HD1      TYR  33  -8.061   2.050  -1.996
  269    HD2  TYR  33           HD2      TYR  33  -4.037   2.789  -0.690
  270    HE1  TYR  33           HE1      TYR  33  -8.809   1.955   0.368
  271    HE2  TYR  33           HE2      TYR  33  -4.789   2.730   1.670
  272    HH   TYR  33           HH       TYR  33  -7.759   3.044   2.692
  273    H    ALA  34           HN       ALA  34  -3.225   4.359  -2.909
  274    HA   ALA  34           HA       ALA  34  -3.750   6.033  -0.706
  275   1HB   ALA  34          HB1       ALA  34  -1.359   6.784  -1.075
  276   2HB   ALA  34          HB2       ALA  34  -1.333   5.724  -2.485
  277   3HB   ALA  34          HB3       ALA  34  -1.588   5.047  -0.876
  278    H    ASN  35           HN       ASN  35  -3.067   6.877  -4.102
  279    HA   ASN  35           HA       ASN  35  -3.148   9.678  -3.670
  280   1HB   ASN  35          HB2       ASN  35  -3.771   8.021  -6.126
  281   2HB   ASN  35          HB1       ASN  35  -3.816   9.772  -6.136
  282   1HD2  ASN  35          HD21      ASN  35  -2.183   8.908  -7.944
  283   2HD2  ASN  35          HD22      ASN  35  -0.550   8.951  -7.484
  284    H    ASP  36           HN       ASP  36  -5.725   7.420  -4.576
  285    HA   ASP  36           HA       ASP  36  -7.769   9.354  -4.764
  286   1HB   ASP  36          HB2       ASP  36  -7.896   6.413  -4.024
  287   2HB   ASP  36          HB1       ASP  36  -9.322   7.403  -4.286
  288    H    ASN  37           HN       ASN  37  -6.339   7.936  -1.960
  289    HA   ASN  37           HA       ASN  37  -8.422   9.147  -0.236
  290   1HB   ASN  37          HB2       ASN  37  -6.301   7.060   0.258
  291   2HB   ASN  37          HB1       ASN  37  -7.238   7.811   1.556
  292   1HD2  ASN  37          HD21      ASN  37  -7.294   5.338  -0.832
  293   2HD2  ASN  37          HD22      ASN  37  -8.935   4.926  -0.695
  294    H    GLY  38           HN       GLY  38  -5.762  10.360  -1.601
  295   1HA   GLY  38          HA2       GLY  38  -4.699  12.276  -1.137
  296   2HA   GLY  38          HA1       GLY  38  -5.649  12.417   0.325
  297    H    VAL  39           HN       VAL  39  -3.677   9.568  -0.051
  298    HA   VAL  39           HA       VAL  39  -2.027  10.501   2.172
  299    HB   VAL  39           HB       VAL  39  -2.328   7.771   0.870
  300   1HG1  VAL  39          HG11      VAL  39  -0.056   7.905   1.635
  301   2HG1  VAL  39          HG12      VAL  39  -0.952   6.993   2.850
  302   3HG1  VAL  39          HG13      VAL  39  -0.547   8.685   3.138
  303   1HG2  VAL  39          HG21      VAL  39  -3.137   8.859   3.585
  304   2HG2  VAL  39          HG22      VAL  39  -3.301   7.176   3.083
  305   3HG2  VAL  39          HG23      VAL  39  -4.228   8.434   2.266
  306    H    ASP  40           HN       ASP  40  -0.064  11.206   1.920
  307    HA   ASP  40           HA       ASP  40   1.483  10.631  -0.535
  308   1HB   ASP  40          HB2       ASP  40   0.591  12.920  -0.702
  309   2HB   ASP  40          HB1       ASP  40   1.214  13.295   0.901
  310    H    GLY  41           HN       GLY  41   2.713   9.069   0.567
  311   1HA   GLY  41          HA2       GLY  41   4.454  10.156   2.690
  312   2HA   GLY  41          HA1       GLY  41   3.636   8.619   2.913
  313    H    VAL  42           HN       VAL  42   5.847   7.996   3.267
  314    HA   VAL  42           HA       VAL  42   7.320   7.512   0.774
  315    HB   VAL  42           HB       VAL  42   9.260   6.849   2.199
  316   1HG1  VAL  42          HG11      VAL  42   9.666   9.258   2.821
  317   2HG1  VAL  42          HG12      VAL  42   7.973   9.583   2.447
  318   3HG1  VAL  42          HG13      VAL  42   9.067   9.030   1.179
  319   1HG2  VAL  42          HG21      VAL  42   8.206   6.277   4.295
  320   2HG2  VAL  42          HG22      VAL  42   7.446   7.870   4.393
  321   3HG2  VAL  42          HG23      VAL  42   9.195   7.713   4.556
  322    H    TRP  43           HN       TRP  43   7.750   5.311   0.260
  323    HA   TRP  43           HA       TRP  43   6.082   3.241   1.603
  324   1HB   TRP  43          HB2       TRP  43   7.182   3.432  -1.189
  325   2HB   TRP  43          HB1       TRP  43   6.201   2.104  -0.575
  326    HD1  TRP  43           HD1      TRP  43   5.864   5.984  -0.970
  327    HE1  TRP  43           HE1      TRP  43   3.372   6.451  -1.468
  328    HE3  TRP  43           HE3      TRP  43   4.036   1.251  -0.606
  329    HZ2  TRP  43           HZ2      TRP  43   0.915   4.974  -1.682
  330    HZ3  TRP  43           HZ3      TRP  43   1.629   0.796  -0.959
  331    HH2  TRP  43           HH2      TRP  43   0.074   2.647  -1.494
  332    H    THR  44           HN       THR  44   6.767   1.267   2.168
  333    HA   THR  44           HA       THR  44   9.361   0.309   1.154
  334    HB   THR  44           HB       THR  44   9.690  -0.997   3.206
  335    HG1  THR  44           HG1      THR  44   7.802  -1.410   4.053
  336   1HG2  THR  44          HG21      THR  44  10.043   0.806   4.916
  337   2HG2  THR  44          HG22      THR  44   9.270   1.933   3.800
  338   3HG2  THR  44          HG23      THR  44  10.774   1.133   3.345
  339    H    TYR  45           HN       TYR  45   9.443  -1.964   1.047
  340    HA   TYR  45           HA       TYR  45   6.869  -3.372   1.041
  341   1HB   TYR  45          HB2       TYR  45   7.135  -2.727  -1.296
  342   2HB   TYR  45          HB1       TYR  45   8.807  -3.294  -1.303
  343    HD1  TYR  45           HD1      TYR  45   5.410  -4.603  -0.326
  344    HD2  TYR  45           HD2      TYR  45   9.176  -5.414  -2.233
  345    HE1  TYR  45           HE1      TYR  45   4.652  -6.906  -0.847
  346    HE2  TYR  45           HE2      TYR  45   8.413  -7.713  -2.759
  347    HH   TYR  45           HH       TYR  45   6.651  -9.344  -1.589
  348    H    ASP  46           HN       ASP  46   7.154  -5.313   2.028
  349    HA   ASP  46           HA       ASP  46   9.894  -6.365   2.324
  350   1HB   ASP  46          HB2       ASP  46   8.784  -5.675   4.468
  351   2HB   ASP  46          HB1       ASP  46   7.506  -6.846   4.136
  352    H    ASP  47           HN       ASP  47  10.099  -7.906   0.825
  353    HA   ASP  47           HA       ASP  47   7.961  -9.269  -0.380
  354   1HB   ASP  47          HB2       ASP  47  10.354  -8.859  -1.233
  355   2HB   ASP  47          HB1       ASP  47  10.772 -10.312  -0.330
  356    H    ALA  48           HN       ALA  48   9.749 -10.121   2.619
  357    HA   ALA  48           HA       ALA  48   9.051 -12.811   2.529
  358   1HB   ALA  48          HB1       ALA  48   9.611 -12.723   4.979
  359   2HB   ALA  48          HB2       ALA  48   9.798 -10.977   4.815
  360   3HB   ALA  48          HB3       ALA  48  10.869 -12.065   3.933
  361    H    THR  49           HN       THR  49   7.370 -10.030   3.795
  362    HA   THR  49           HA       THR  49   5.141 -11.820   4.603
  363    HB   THR  49           HB       THR  49   4.356  -9.945   6.011
  364    HG1  THR  49           HG1      THR  49   5.872  -8.152   6.184
  365   1HG2  THR  49          HG21      THR  49   6.362  -9.819   7.573
  366   2HG2  THR  49          HG22      THR  49   7.254 -10.747   6.368
  367   3HG2  THR  49          HG23      THR  49   5.838 -11.449   7.151
  368    H    LYS  50           HN       LYS  50   5.937 -10.029   1.934
  369    HA   LYS  50           HA       LYS  50   4.848  -9.083   0.315
  370   1HB   LYS  50          HB2       LYS  50   2.376 -10.584   1.198
  371   2HB   LYS  50          HB1       LYS  50   2.825 -10.114  -0.435
  372   1HG   LYS  50          HG2       LYS  50   4.425 -12.075   1.222
  373   2HG   LYS  50          HG1       LYS  50   3.151 -12.561   0.105
  374   1HD   LYS  50          HD2       LYS  50   4.333 -11.561  -1.764
  375   2HD   LYS  50          HD1       LYS  50   5.561 -10.901  -0.683
  376   1HE   LYS  50          HE2       LYS  50   6.165 -13.210   0.007
  377   2HE   LYS  50          HE1       LYS  50   4.994 -13.840  -1.155
  378   1HZ   LYS  50          HZ1       LYS  50   7.211 -13.788  -2.099
  379   2HZ   LYS  50          HZ2       LYS  50   7.327 -12.120  -1.799
  380   3HZ   LYS  50          HZ3       LYS  50   6.194 -12.707  -2.921
  381    H    THR  51           HN       THR  51   4.982  -7.520   2.375
  382    HA   THR  51           HA       THR  51   2.345  -6.189   2.598
  383    HB   THR  51           HB       THR  51   4.442  -6.344   4.786
  384    HG1  THR  51           HG1      THR  51   3.209  -8.216   4.533
  385   1HG2  THR  51          HG21      THR  51   1.831  -4.837   4.590
  386   2HG2  THR  51          HG22      THR  51   3.421  -4.210   5.022
  387   3HG2  THR  51          HG23      THR  51   2.554  -5.260   6.142
  388    H    PHE  52           HN       PHE  52   2.287  -4.166   2.171
  389    HA   PHE  52           HA       PHE  52   4.743  -2.554   1.601
  390   1HB   PHE  52          HB2       PHE  52   1.858  -2.169   0.739
  391   2HB   PHE  52          HB1       PHE  52   3.133  -0.996   0.473
  392    HD1  PHE  52           HD1      PHE  52   1.924  -4.391  -0.415
  393    HD2  PHE  52           HD2      PHE  52   4.664  -1.208  -1.328
  394    HE1  PHE  52           HE1      PHE  52   2.421  -5.448  -2.606
  395    HE2  PHE  52           HE2      PHE  52   5.178  -2.275  -3.508
  396    HZ   PHE  52           HZ       PHE  52   4.048  -4.388  -4.149
  397    H    THR  53           HN       THR  53   4.937  -0.629   2.780
  398    HA   THR  53           HA       THR  53   2.754   0.035   4.636
  399    HB   THR  53           HB       THR  53   5.738   0.269   5.203
  400    HG1  THR  53           HG1      THR  53   3.961  -1.489   6.484
  401   1HG2  THR  53          HG21      THR  53   4.974   0.685   7.537
  402   2HG2  THR  53          HG22      THR  53   3.306   0.686   6.964
  403   3HG2  THR  53          HG23      THR  53   4.428   1.932   6.415
  404    H    VAL  54           HN       VAL  54   2.261   2.193   4.649
  405    HA   VAL  54           HA       VAL  54   4.090   4.016   3.240
  406    HB   VAL  54           HB       VAL  54   2.157   3.656   1.779
  407   1HG1  VAL  54          HG11      VAL  54  -0.098   4.345   2.463
  408   2HG1  VAL  54          HG12      VAL  54   0.492   4.688   4.088
  409   3HG1  VAL  54          HG13      VAL  54   0.491   3.031   3.481
  410   1HG2  VAL  54          HG21      VAL  54   3.267   5.896   1.981
  411   2HG2  VAL  54          HG22      VAL  54   2.004   6.370   3.117
  412   3HG2  VAL  54          HG23      VAL  54   1.589   5.986   1.447
  413    H    THR  55           HN       THR  55   4.635   5.702   4.395
  414    HA   THR  55           HA       THR  55   3.005   6.364   6.826
  415    HB   THR  55           HB       THR  55   5.052   5.326   7.536
  416    HG1  THR  55           HG1      THR  55   5.212   6.766   9.070
  417   1HG2  THR  55          HG21      THR  55   6.636   7.646   6.474
  418   2HG2  THR  55          HG22      THR  55   6.433   6.174   5.520
  419   3HG2  THR  55          HG23      THR  55   7.218   6.102   7.097
  420    H    GLU  56           HN       GLU  56   2.431   8.448   7.060
  421    HA   GLU  56           HA       GLU  56   3.516  10.467   5.209
  422   1HB   GLU  56          HB2       GLU  56   1.145  10.434   7.091
  423   2HB   GLU  56          HB1       GLU  56   1.708  11.910   6.307
  424   1HG   GLU  56          HG2       GLU  56   1.509  10.733   4.097
  425   2HG   GLU  56          HG1       GLU  56   0.772   9.375   4.943