REMARK SPARTA+ Protein Chemical Shift Prediction Table
REMARK  
REMARK  All chemical shifts are reported in ppm:
REMARK  
REMARK  SS_SHIFT is the predicted secondary chemical shift.
REMARK  SHIFT    is the predicted chemical shift.
REMARK  RC_SHIFT is the random coil chemical shift.
REMARK  HM_SHIFT is the ring current shift; a correction
REMARK           of 0.6 times this value is applied.
REMARK  EF_SHIFT is the adjustment for electric field effect,
REMARK           applied to proton shifts only.
REMARK  SIGMA    is the estimated prediction error.
REMARK  
REMARK Reference:
REMARK  Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR
REMARK  chemical shift prediction by means of an artificial neural network.
REMARK  J. Biomol. NMR 48, 13-22 (2010).

DATA SOURCE 1im7_1_A

DATA FIRST_RESID 2

DATA SEQUENCE IWGcSGKLIc TTA


VARS   RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA 
FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f

   2    I   HA     0.000     4.331     4.170     0.269     0.000     0.288
   2    I    C     0.000   176.188   176.117     0.118     0.000     1.063
   2    I   CA     0.000    61.392    61.300     0.153     0.000     1.566
   2    I   CB     0.000    38.041    38.000     0.069     0.000     1.214
   3    W    N     7.906   129.206   121.300    -0.000     0.000     2.688
   3    W   HA     0.013     4.673     4.660    -0.000     0.000     0.402
   3    W    C    -0.854   175.665   176.519    -0.000     0.000     1.188
   3    W   CA    -0.234    57.111    57.345    -0.000     0.000     1.561
   3    W   CB     0.089    29.549    29.460    -0.000     0.000     1.653
   3    W   HN     0.249     8.892     8.180     0.772     0.000     0.442
   4    G    N     3.018   111.860   108.800     0.069     0.000     2.564
   4    G  HA2     0.115     4.123     3.960     0.080     0.000     0.282
   4    G  HA3     0.115     4.102     3.960     0.045     0.000     0.282
   4    G    C    -1.951   172.949   174.900     0.001     0.000     1.469
   4    G   CA     0.161    45.291    45.100     0.050     0.000     1.185
   4    G   HN    -0.077     8.187     8.290    -0.043     0.000     0.585
   5    c    N     4.395   123.002   118.600     0.011     0.000     2.158
   5    c   HA     0.069     4.621     4.570    -0.030     0.000     0.350
   5    c    C     0.015   174.106   174.090     0.001     0.000     1.064
   5    c   CA    -1.227    55.098    56.329    -0.007     0.000     1.507
   5    c   CB    -2.084    40.425    42.510    -0.002     0.000     1.934
   5    c   HN     0.312     8.565     8.230     0.038     0.000     0.479
   6    S    N     4.872   120.569   115.700    -0.005     0.000     2.406
   6    S   HA     0.086     4.557     4.470     0.002     0.000     0.224
   6    S    C    -0.131   174.465   174.600    -0.007     0.000     1.426
   6    S   CA    -0.193    58.006    58.200    -0.002     0.000     1.179
   6    S   CB    -0.100    63.101    63.200     0.002     0.000     1.042
   6    S   HN     0.284     8.586     8.310    -0.013     0.000     0.479
   7    G    N     4.122   112.918   108.800    -0.007     0.000     2.417
   7    G  HA2    -0.338     3.618     3.960    -0.007     0.000     0.291
   7    G  HA3    -0.338     3.618     3.960    -0.008     0.000     0.291
   7    G    C    -1.531   173.360   174.900    -0.015     0.000     1.094
   7    G   CA     0.229    45.323    45.100    -0.009     0.000     1.146
   7    G   HN     0.211     8.498     8.290    -0.005     0.000     0.519
   8    K    N     0.131   120.520   120.400    -0.018     0.000     2.695
   8    K   HA     0.136     4.441     4.320    -0.025     0.000     0.255
   8    K    C    -0.672   175.912   176.600    -0.026     0.000     1.016
   8    K   CA    -0.767    55.504    56.287    -0.026     0.000     0.928
   8    K   CB     1.724    34.201    32.500    -0.037     0.000     1.235
   8    K   HN    -0.364     7.877     8.250    -0.015     0.000     0.467
   9    L    N     2.299   123.508   121.223    -0.023     0.000     2.042
   9    L   HA    -0.202     4.128     4.340    -0.017     0.000     0.210
   9    L    C     1.042   177.894   176.870    -0.029     0.000     1.076
   9    L   CA     1.645    56.472    54.840    -0.021     0.000     0.749
   9    L   CB     0.604    42.652    42.059    -0.018     0.000     0.893
   9    L   HN     0.432     8.649     8.230    -0.021     0.000     0.432
  10    I    N    -0.330   120.217   120.570    -0.037     0.000     2.417
  10    I   HA     0.058     4.202     4.170    -0.044     0.000     0.283
  10    I    C    -1.809   174.265   176.117    -0.071     0.000     1.121
  10    I   CA    -0.410    60.861    61.300    -0.048     0.000     1.211
  10    I   CB    -2.115    35.858    38.000    -0.045     0.000     1.492
  10    I   HN    -0.279     7.901     8.210    -0.036     0.008     0.522
  11    c    N     6.662   125.217   118.600    -0.076     0.000     2.814
  11    c   HA     0.295     4.778     4.570    -0.144     0.000     0.242
  11    c    C    -0.903   173.108   174.090    -0.131     0.000     1.704
  11    c   CA    -1.627    54.634    56.329    -0.114     0.000     1.608
  11    c   CB    -0.532    41.925    42.510    -0.089     0.000     2.939
  11    c   HN    -0.102     8.093     8.230    -0.058     0.000     0.512
  12    T    N     4.507   118.988   114.554    -0.121     0.000     2.864
  12    T   HA     0.206     4.488     4.350    -0.114     0.000     0.310
  12    T    C    -0.745   173.871   174.700    -0.140     0.000     1.040
  12    T   CA    -0.161    61.876    62.100    -0.106     0.000     0.977
  12    T   CB     1.012    69.855    68.868    -0.043     0.000     0.976
  12    T   HN    -0.337     7.840     8.240    -0.105     0.000     0.459
  13    T    N     6.821   121.237   114.554    -0.230     0.000     3.064
  13    T   HA     0.180     4.449     4.350    -0.135     0.000     0.367
  13    T    C    -1.093   173.575   174.700    -0.054     0.000     1.202
  13    T   CA     0.128    62.087    62.100    -0.235     0.000     1.133
  13    T   CB     0.405    68.998    68.868    -0.459     0.000     1.074
  13    T   HN     0.243     8.300     8.240    -0.306     0.000     0.519
  14    A    N     0.000   122.853   122.820     0.055     0.000     0.000
  14    A   HA     0.000     4.499     4.320     0.298     0.000     0.000
  14    A   CA     0.000    52.131    52.037     0.157     0.000     0.000
  14    A   CB     0.000    19.078    19.000     0.130     0.000     0.000
  14    A   HN     0.000     8.160     8.150     0.017     0.000     0.000