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 3dmw_1_A

DATA FIRST_RESID 3

DATA SEQUENCE IGPXGPRGNR GERGSEGSXG HXGXXGPXGP XGAXGPC


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

   3    I   HA     0.000       nan     4.170       nan     0.000     0.288
   3    I    C     0.000   176.117   176.117     0.000     0.000     1.063
   3    I   CA     0.000    61.300    61.300     0.000     0.000     1.566
   3    I   CB     0.000    38.000    38.000     0.000     0.000     1.214
   4    G    N     2.114   110.914   108.800     0.000     0.000     2.238
   4    G  HA2     0.551     4.511     3.960     0.000     0.000     0.276
   4    G  HA3     0.551     4.511     3.960     0.000     0.000     0.276
   4    G    C    -3.083   171.817   174.900     0.000     0.000     1.744
   4    G   CA    -0.698    44.402    45.100     0.000     0.000     0.912
   4    G   HN     0.509       nan     8.290       nan     0.000     0.744
   8    P   HA     0.635       nan     4.420       nan     0.000     0.274
   8    P    C    -0.132   177.168   177.300     0.000     0.000     1.237
   8    P   CA    -0.590    62.510    63.100     0.000     0.000     0.793
   8    P   CB     0.603    32.303    31.700     0.000     0.000     0.977
   9    R    N     0.863   121.363   120.500     0.000     0.000     2.590
   9    R   HA     0.392     4.732     4.340     0.000     0.000     0.274
   9    R    C     0.607   176.907   176.300     0.000     0.000     1.061
   9    R   CA     0.380    56.480    56.100     0.000     0.000     1.081
   9    R   CB    -0.320    29.981    30.300     0.000     0.000     0.984
   9    R   HN     0.686       nan     8.270       nan     0.000     0.448
  10    G    N     2.720   111.520   108.800     0.000     0.000     2.712
  10    G  HA2    -0.006     3.954     3.960     0.000     0.000     0.258
  10    G  HA3    -0.006     3.954     3.960     0.000     0.000     0.258
  10    G    C    -0.502   174.398   174.900     0.000     0.000     1.241
  10    G   CA    -0.650    44.450    45.100     0.000     0.000     0.923
  10    G   HN     0.744       nan     8.290       nan     0.000     0.548
  11    N    N    -0.103   118.597   118.700     0.000     0.000     2.467
  11    N   HA     0.118     4.858     4.740     0.000     0.000     0.262
  11    N    C     0.399   175.909   175.510     0.000     0.000     1.234
  11    N   CA    -0.372    52.678    53.050     0.000     0.000     0.952
  11    N   CB     0.791    39.278    38.487     0.000     0.000     1.158
  11    N   HN     0.319       nan     8.380       nan     0.000     0.463
  12    R    N     0.551   121.051   120.500     0.000     0.000     2.489
  12    R   HA     0.104     4.444     4.340     0.000     0.000     0.287
  12    R    C     0.484   176.785   176.300     0.001     0.000     1.053
  12    R   CA    -0.149    55.952    56.100     0.001     0.000     1.036
  12    R   CB     0.001    30.301    30.300     0.001     0.000     0.966
  12    R   HN     0.653       nan     8.270       nan     0.000     0.432
  13    G    N     2.497   111.297   108.800     0.001     0.000     2.614
  13    G  HA2    -0.034     3.926     3.960     0.000     0.000     0.239
  13    G  HA3    -0.034     3.926     3.960     0.000     0.000     0.239
  13    G    C    -0.296   174.605   174.900     0.001     0.000     1.240
  13    G   CA    -0.486    44.614    45.100     0.001     0.000     0.842
  13    G   HN     0.725       nan     8.290       nan     0.000     0.584
  14    E    N     0.271   120.472   120.200     0.001     0.000     2.383
  14    E   HA     0.222     4.572     4.350     0.000     0.000     0.264
  14    E    C     0.548   177.149   176.600     0.001     0.000     1.050
  14    E   CA    -0.683    55.718    56.400     0.001     0.000     0.896
  14    E   CB     0.797    30.497    29.700     0.001     0.000     0.982
  14    E   HN     0.646       nan     8.360       nan     0.000     0.424
  15    R    N     1.843   122.344   120.500     0.001     0.000     2.594
  15    R   HA     0.269     4.609     4.340     0.000     0.000     0.272
  15    R    C     0.402   176.702   176.300     0.001     0.000     1.074
  15    R   CA    -0.155    55.946    56.100     0.001     0.000     1.105
  15    R   CB     0.386    30.687    30.300     0.001     0.000     1.008
  15    R   HN     0.621       nan     8.270       nan     0.000     0.472
  16    G    N     1.439   110.240   108.800     0.002     0.000     2.732
  16    G  HA2     0.073     4.033     3.960     0.000     0.000     0.244
  16    G  HA3     0.073     4.033     3.960     0.000     0.000     0.244
  16    G    C    -0.427   174.474   174.900     0.002     0.000     1.226
  16    G   CA    -0.408    44.693    45.100     0.002     0.000     0.860
  16    G   HN     0.797       nan     8.290       nan     0.000     0.583
  17    S    N     0.368   116.069   115.700     0.002     0.000     2.576
  17    S   HA     0.262     4.732     4.470     0.000     0.000     0.276
  17    S    C    -0.012   174.590   174.600     0.003     0.000     1.339
  17    S   CA    -0.739    57.462    58.200     0.003     0.000     1.039
  17    S   CB     1.342    64.544    63.200     0.003     0.000     0.902
  17    S   HN     0.598       nan     8.310       nan     0.000     0.516
  18    E    N     1.425   121.627   120.200     0.003     0.000     2.404
  18    E   HA     0.285     4.635     4.350     0.000     0.000     0.261
  18    E    C     0.954   177.557   176.600     0.005     0.000     1.074
  18    E   CA     0.007    56.409    56.400     0.004     0.000     0.917
  18    E   CB    -0.031    29.671    29.700     0.004     0.000     0.965
  18    E   HN     0.825       nan     8.360       nan     0.000     0.433
  19    G    N     1.343   110.146   108.800     0.006     0.000     2.664
  19    G  HA2     0.154     4.114     3.960     0.000     0.000     0.242
  19    G  HA3     0.154     4.114     3.960     0.000     0.000     0.242
  19    G    C     0.205   175.110   174.900     0.009     0.000     1.225
  19    G   CA    -0.401    44.703    45.100     0.007     0.000     0.849
  19    G   HN     0.347       nan     8.290       nan     0.000     0.581
  38    P   HA     0.683       nan     4.420       nan     0.000     0.282
  38    P    C    -0.108   177.192   177.300     0.000     0.000     1.287
  38    P   CA    -0.585    62.515    63.100     0.000     0.000     0.792
  38    P   CB     0.489    32.189    31.700     0.000     0.000     1.163
  39    C    N     0.000   119.300   119.300     0.000     0.000     2.653
  39    C   HA     0.000     4.460     4.460     0.000     0.000     0.325
  39    C   CA     0.000    59.018    59.018     0.000     0.000     1.963
  39    C   CB     0.000    27.740    27.740     0.000     0.000     2.134
  39    C   HN     0.000       nan     8.230       nan     0.000     0.568