*HEADER    PROTEIN BINDING                         11-FEB-08   2K0P              
*TITLE     DETERMINATION OF A PROTEIN STRUCTURE IN THE SOLID STATE               
*TITLE    2 FROM NMR CHEMICAL SHIFTS                                             
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: IMMUNOGLOBULIN G-BINDING PROTEIN G;                        
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: GB1;                                                       
*COMPND   5 SYNONYM: IGG-BINDING PROTEIN G;                                      
*COMPND   6 ENGINEERED: YES;                                                     
*COMPND   7 MUTATION: YES                                                        
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS SP. GROUP G;                      
*SOURCE   3 GENE: SPG;                                                           
*SOURCE   4 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   5 EXPRESSION_SYSTEM_TAXID: 562                                         
*KEYWDS    SOLID-STATE, CHEMICAL SHIFT RESTRAINTS, GB1, CELL WALL, IGG-          
*KEYWDS   2 BINDING PROTEIN, PEPTIDOGLYCAN-ANCHOR, SECRETED, PROTEIN             
*KEYWDS   3 BINDING                                                              
*EXPDTA    SOLID-STATE NMR                                                          
*NUMMDL    1                                                                     
*AUTHOR    P.ROBUSTELLI, A.CAVALLI, X.SALVATELLA, M.VENDRUSCOLO                  
*REVDAT   1   03-MAR-09 2K0P    0                              

1 M 0 0 0 0 0 0
2 Q 4.8 8.4 125.24 55.88 30.45 0
3 Y 5.4 9.4 123.34 57.01 43.67 0
4 K 5.1 9.5 122.67 54.88 36.25 0
5 L 4.8 9.5 126.98 52.97 42.54 0
6 I 4.5 9.4 126.26 59.97 37.85 0
7 L 4.5 9.5 127.08 54.66 42.90 0
8 N 5.5 9.2 125.11 50.72 38.37 0
9 G 4.1 8.3 109.62 44.58 0 0
10 K 4.1 10.1 121.07 59.27 32.85 0
11 T 4.5 9.0 106.40 61.91 69.49 0
12 L 4.8 7.3 127.76 54.43 43.07 0
13 K 5.2 9.2 123.25 53.34 38.83 0
14 G 4.4 8.7 105.61 44.89 0 0
15 E 5.7 8.9 121.07 53.89 34.16 0
16 T 4.6 9.0 115.18 60.12 70.51 0
17 T 5.8 8.4 116.05 60.32 72.64 0
18 T 4.7 9.5 116.26 61.31 70.84 0
19 E 5.2 7.9 125.35 54.33 30.56 0
20 A 4.8 9.5 125.88 50.69 23.67 0
21 V 3.9 8.7 116.28 63.47 31.96 0
22 D 4.7 7.3 115.52 52.53 42.30 0
23 A 3.2 9.4 122.82 54.55 18.20 0
24 A 4.1 8.0 120.75 54.54 18.20 0
25 T 3.7 8.7 117.37 67.23 67.82 0
26 A 3.1 7.3 123.99 55.02 17.55 0
27 E 2.7 9.0 116.35 59.09 29.06 0
28 K 3.7 7.0 117.38 60.19 32.79 0
29 V 3.5 7.6 119.34 66.31 31.92 0
30 F 4.8 8.7 118.68 57.54 37.49 0
31 K 4.1 9.2 120.76 60.11 31.61 0
32 Q 4.1 7.9 121.29 58.92 28.97 0
33 Y 4.2 9.0 120.99 61.59 36.98 0
34 A 3.7 9.3 122.68 56.07 18.10 0
35 N 4.4 8.5 118.20 57.04 39.25 0
36 D 4.2 9.2 121.08 55.91 38.31 0
37 N 4.6 7.2 115.04 53.51 40.35 0
38 G 3.85 8.0 108.35 46.80 0 0
39 V 4.1 8.3 121.79 61.72 31.94 0
40 D 5.1 9.1 131.05 52.77 41.71 0
41 G 3.8 7.8 108.10 45.10 0 0
42 E 4.8 8.7 119.02 55.10 31.48 0
43 W 5.9 9.4 124.95 57.46 33.81 0
44 T 5.3 9.2 109.21 60.94 73.09 0
45 Y 4.6 9.5 118.61 57.84 42.62 0
46 D 4.8 7.9 126.34 50.89 42.60 0
47 D 4.2 8.9 123.39 54.64 43.00 0
48 A 4.2 8.6 118.98 53.99 19.00 0
49 T 4.2 6.9 104.23 60.27 69.90 0
50 K 5.1 8.3 119.71 55.59 28.03 0
51 T 5.4 7.4 112.00 62.47 71.71 0
52 F 5.9 11.0 130.28 56.58 43.06 0
53 T 5.4 9.7 112.21 60.39 71.89 0
54 V 4.6 8.3 118.43 58.48 32.72 0
55 T 4.7 8.5 124.10 61.32 72.09 0
56 E 4.6 8.0 131.08 57.56 33.31 0

  Entry H atom name         Submitted Coord H atom name
    1    H1   MET   1           HT1      MET   1  -9.276   7.200  -0.412
    2    H2   MET   1           HT2      MET   1  -8.581   7.540   1.134
    3    H3   MET   1           HT3      MET   1  -9.904   6.502   1.036
    4    H    GLN   2           H        GLN   2  -5.524   4.711   0.227
    5   HE21  GLN   2          HE21      GLN   2  -3.955   5.526   5.442
    6   HE22  GLN   2          HE22      GLN   2  -2.583   4.418   5.777
    7    H    TYR   3           H        TYR   3  -2.075   7.405  -0.083
    8    HH   TYR   3           HH       TYR   3  -6.660   6.776  -6.797
    9    H    LYS   4           H        LYS   4   0.316   6.097  -3.510
   10    HZ1  LYS   4           HZ1      LYS   4   8.182   3.760  -0.784
   11    HZ2  LYS   4           HZ2      LYS   4   6.984   2.627  -0.645
   12    HZ3  LYS   4           HZ3      LYS   4   7.452   3.298  -2.151
   13    H    LEU   5           H        LEU   5   3.859   8.765  -2.910
   14    H    ILE   6           H        ILE   6   5.272   8.394  -6.649
   15    H    LEU   7           H        LEU   7   8.716  10.208  -5.979
   16    H    ASN   8           H        ASN   8   9.942  10.774 -10.333
   17   HD21  ASN   8          HD21      ASN   8  11.887   7.673 -13.177
   18   HD22  ASN   8          HD22      ASN   8  13.424   7.129 -12.966
   19    H    GLY   9           H        GLY   9  13.390  11.679  -9.646
   20    H    LYS  10           H        LYS  10  15.463  13.901 -13.191
   21    HZ1  LYS  10           HZ1      LYS  10  10.527  15.806 -17.099
   22    HZ2  LYS  10           HZ2      LYS  10  10.392  16.559 -15.639
   23    HZ3  LYS  10           HZ3      LYS  10  10.989  17.455 -16.817
   24    H    THR  11           H        THR  11  14.425  16.846 -10.461
   25    HG1  THR  11           HG1      THR  11  13.045  18.368  -8.361
   26    H    LEU  12           H        LEU  12  13.940  15.529  -8.218
   27    H    LYS  13           H        LYS  13  15.218  12.482  -5.422
   28    HZ1  LYS  13           HZ1      LYS  13  16.920   6.952  -9.939
   29    HZ2  LYS  13           HZ2      LYS  13  15.998   5.566  -9.860
   30    HZ3  LYS  13           HZ3      LYS  13  15.193   7.136  -9.850
   31    H    GLY  14           H        GLY  14  11.671  10.728  -5.689
   32    H    GLU  15           H        GLU  15  10.479  10.116  -1.509
   33    H    THR  16           H        THR  16   6.571   9.813  -2.083
   34    HG1  THR  16           HG1      THR  16   7.393  12.365   0.141
   35    H    THR  17           H        THR  17   4.642   9.757   1.826
   36    HG1  THR  17           HG1      THR  17   4.066   6.356   0.912
   37    H    THR  18           H        THR  18   0.388   9.269   0.637
   38    HG1  THR  18           HG1      THR  18   1.435  12.342   1.858
   39    H    GLU  19           H        GLU  19  -2.427  10.998   3.188
   40    H    ALA  20           H        ALA  20  -3.747  10.401   0.039
   41    H    VAL  21           H        VAL  21  -6.849   9.677  -0.283
   42    H    ASP  22           H        ASP  22  -8.827  10.926  -3.334
   43    H    ALA  23           H        ALA  23  -8.439   8.697  -6.934
   44    H    ALA  24           H        ALA  24 -10.093  11.512  -8.177
   45    H    THR  25           H        THR  25  -9.281  13.240  -6.026
   46    HG1  THR  25           HG1      THR  25 -10.977  14.215  -3.396
   47    H    ALA  26           H        ALA  26  -7.046  12.549  -5.404
   48    H    GLU  27           H        GLU  27  -5.524  13.586  -8.093
   49    H    LYS  28           H        LYS  28  -5.589  16.479  -7.841
   50    HZ1  LYS  28           HZ1      LYS  28  -8.969  18.516  -9.453
   51    HZ2  LYS  28           HZ2      LYS  28  -9.613  17.421  -8.470
   52    HZ3  LYS  28           HZ3      LYS  28 -10.642  18.493  -9.331
   53    H    VAL  29           H        VAL  29  -4.202  16.904  -5.097
   54    H    PHE  30           H        PHE  30  -1.768  15.591  -5.573
   55    H    LYS  31           H        LYS  31  -0.793  17.110  -7.627
   56    HZ1  LYS  31           HZ1      LYS  31  -1.335  16.318 -14.091
   57    HZ2  LYS  31           HZ2      LYS  31  -1.420  18.071 -13.895
   58    HZ3  LYS  31           HZ3      LYS  31  -0.296  17.154 -13.020
   59    H    GLN  32           H        GLN  32   0.135  19.159  -6.218
   60   HE21  GLN  32          HE21      GLN  32  -2.984  21.168  -4.680
   61   HE22  GLN  32          HE22      GLN  32  -3.368  22.084  -3.260
   62    H    TYR  33           H        TYR  33   2.033  18.484  -4.847
   63    HH   TYR  33           HH       TYR  33   1.602  14.714   1.729
   64    H    ALA  34           H        ALA  34   3.941  17.325  -6.068
   65    H    ASN  35           H        ASN  35   4.463  19.854  -7.885
   66   HD21  ASN  35          HD21      ASN  35   2.702  20.598  -9.817
   67   HD22  ASN  35          HD22      ASN  35   2.986  20.569 -11.535
   68    H    ASP  36           H        ASP  36   5.440  21.319  -6.041
   69    H    ASN  37           H        ASN  37   7.933  19.717  -5.262
   70   HD21  ASN  37          HD21      ASN  37   7.814  18.108  -3.538
   71   HD22  ASN  37          HD22      ASN  37   8.426  18.131  -2.020
   72    H    GLY  38           H        GLY  38   9.104  20.271  -7.842
   73    H    VAL  39           H        VAL  39   9.096  18.213  -9.067
   74    H    ASP  40           H        ASP  40   9.231  17.413 -12.954
   75    H    GLY  41           H        GLY  41   5.699  15.920 -14.985
   76    H    GLU  42           H        GLU  42   6.520  12.867 -16.920
   77    H    TRP  43           H        TRP  43   2.128  11.927 -16.635
   78    HE1  TRP  43           HE1      TRP  43   2.574  16.162 -13.089
   79    H    THR  44           H        THR  44   2.863   9.195 -13.584
   80    HG1  THR  44           HG1      THR  44   4.140   6.923 -16.520
   81    H    TYR  45           H        TYR  45  -0.209   6.546 -14.436
   82    HH   TYR  45           HH       TYR  45  -6.694   5.479  -8.527
   83    H    ASP  46           H        ASP  46   0.111   4.288 -10.704
   84    H    ASP  47           H        ASP  47  -3.099   1.585 -11.704
   85    H    ALA  48           H        ALA  48  -2.914  -0.332  -9.818
   86    H    THR  49           H        THR  49  -1.226  -0.250  -7.505
   87    HG1  THR  49           HG1      THR  49   1.158   0.624  -6.933
   88    H    LYS  50           H        LYS  50  -2.483   1.684  -6.634
   89    HZ1  LYS  50           HZ1      LYS  50  -6.265   1.262  -7.061
   90    HZ2  LYS  50           HZ2      LYS  50  -7.947   1.132  -6.528
   91    HZ3  LYS  50           HZ3      LYS  50  -7.367   2.454  -7.120
   92    H    THR  51           H        THR  51  -0.802   3.507  -7.701
   93    HG1  THR  51           HG1      THR  51   0.977   2.625  -5.953
   94    H    PHE  52           H        PHE  52   0.715   7.335  -7.026
   95    H    THR  53           H        THR  53   2.919   7.803 -10.903
   96    HG1  THR  53           HG1      THR  53   3.501   5.636 -10.662
   97    H    VAL  54           H        VAL  54   6.538   9.906 -10.250
   98    H    THR  55           H        THR  55   6.222  10.752 -14.252
   99    HG1  THR  55           HG1      THR  55   5.972   7.780 -15.350
  100    H    GLU  56           H        GLU  56  10.481  10.345 -16.198