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 1iza_1_C

DATA FIRST_RESID 1

DATA SEQUENCE GIVEQcCTSI cSLYQLENYC N


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

   1    G  HA2     0.000       nan     3.960       nan     0.000     0.244
   1    G  HA3     0.000     3.959     3.960    -0.001     0.000     0.244
   1    G    C     0.000   174.956   174.900     0.094     0.000     0.946
   1    G   CA     0.000    45.187    45.100     0.145     0.000     0.502
   2    I    N     0.956   121.431   120.570    -0.158     0.000     2.194
   2    I   HA    -0.188     3.982     4.170    -0.001     0.000     0.246
   2    I    C     2.765   178.805   176.117    -0.128     0.000     1.093
   2    I   CA     2.615    63.712    61.300    -0.338     0.000     1.355
   2    I   CB     0.115    37.664    38.000    -0.751     0.000     1.046
   2    I   HN     0.398       nan     8.210       nan     0.000     0.413
   3    V    N     0.271   120.127   119.914    -0.097     0.000     2.719
   3    V   HA    -0.137     3.982     4.120    -0.001     0.000     0.252
   3    V    C     2.248   178.329   176.094    -0.021     0.000     1.065
   3    V   CA     1.903    64.170    62.300    -0.055     0.000     1.086
   3    V   CB    -0.631    31.160    31.823    -0.053     0.000     0.700
   3    V   HN     0.670       nan     8.190       nan     0.000     0.467
   4    E    N    -0.518   119.679   120.200    -0.005     0.000     2.385
   4    E   HA    -0.117     4.232     4.350    -0.001     0.000     0.194
   4    E    C     1.883   178.495   176.600     0.020     0.000     1.013
   4    E   CA     0.879    57.284    56.400     0.007     0.000     0.866
   4    E   CB    -0.247    29.459    29.700     0.010     0.000     0.832
   4    E   HN     0.738       nan     8.360       nan     0.000     0.500
   5    Q    N    -0.240   119.583   119.800     0.038     0.000     2.089
   5    Q   HA     0.038     4.377     4.340    -0.001     0.000     0.195
   5    Q    C     1.657   177.683   176.000     0.042     0.000     0.963
   5    Q   CA     1.775    57.612    55.803     0.057     0.000     0.834
   5    Q   CB     0.307    29.122    28.738     0.129     0.000     0.906
   5    Q   HN     0.404       nan     8.270       nan     0.000     0.452
   6    c    N    -1.754   116.864   118.600     0.030     0.000     3.403
   6    c   HA     0.207     4.777     4.570    -0.001     0.000     0.317
   6    c    C     2.325   176.416   174.090     0.002     0.000     1.346
   6    c   CA    -0.921    55.420    56.329     0.020     0.000     1.743
   6    c   CB    -0.670    41.855    42.510     0.026     0.000     2.308
   6    c   HN     0.637       nan     8.230       nan     0.000     0.675
   7    C    N     0.918   120.212   119.300    -0.009     0.000     2.587
   7    C   HA     0.047     4.506     4.460    -0.001     0.000     0.287
   7    C    C     2.806   177.792   174.990    -0.006     0.000     1.374
   7    C   CA     1.598    60.608    59.018    -0.013     0.000     1.770
   7    C   CB    -0.911    26.815    27.740    -0.023     0.000     2.137
   7    C   HN     0.522       nan     8.230       nan     0.000     0.550
   8    T    N     0.981   115.531   114.554    -0.006     0.000     2.770
   8    T   HA     0.053     4.402     4.350    -0.001     0.000     0.263
   8    T    C     1.254   175.955   174.700     0.002     0.000     1.039
   8    T   CA     1.496    63.595    62.100    -0.002     0.000     1.142
   8    T   CB    -0.181    68.685    68.868    -0.003     0.000     0.868
   8    T   HN     0.551       nan     8.240       nan     0.000     0.435
   9    S    N    -0.343   115.360   115.700     0.006     0.000     2.495
   9    S   HA     0.643     5.113     4.470    -0.001     0.000     0.273
   9    S    C    -0.055   174.552   174.600     0.011     0.000     1.156
   9    S   CA    -0.591    57.615    58.200     0.010     0.000     1.032
   9    S   CB     0.437    63.644    63.200     0.013     0.000     1.160
   9    S   HN     0.208       nan     8.310       nan     0.000     0.489
  10    I    N     0.387   120.966   120.570     0.015     0.000     2.769
  10    I   HA     0.487     4.656     4.170    -0.001     0.000     0.298
  10    I    C    -1.142   174.990   176.117     0.024     0.000     1.128
  10    I   CA    -0.598    60.713    61.300     0.018     0.000     1.031
  10    I   CB     2.054    40.063    38.000     0.016     0.000     1.235
  10    I   HN     0.765       nan     8.210       nan     0.000     0.423
  11    c    N     2.004   120.622   118.600     0.030     0.000     2.701
  11    c   HA     0.684     5.253     4.570    -0.001     0.000     0.336
  11    c    C     0.115   174.232   174.090     0.045     0.000     1.123
  11    c   CA    -0.746    55.605    56.329     0.036     0.000     1.326
  11    c   CB     0.825    43.361    42.510     0.043     0.000     1.833
  11    c   HN     0.834       nan     8.230       nan     0.000     0.473
  12    S    N     1.904   117.636   115.700     0.052     0.000     2.572
  12    S   HA     0.216     4.685     4.470    -0.001     0.000     0.267
  12    S    C     1.647   176.297   174.600     0.084     0.000     1.361
  12    S   CA     0.037    58.278    58.200     0.069     0.000     1.009
  12    S   CB     0.438    63.689    63.200     0.086     0.000     0.888
  12    S   HN     1.467       nan     8.310       nan     0.000     0.553
  13    L    N     3.083   124.359   121.223     0.089     0.000     2.187
  13    L   HA    -0.061     4.278     4.340    -0.001     0.000     0.213
  13    L    C     1.864   178.821   176.870     0.146     0.000     1.100
  13    L   CA     1.928    56.827    54.840     0.097     0.000     0.765
  13    L   CB    -2.798    39.307    42.059     0.078     0.000     0.904
  13    L   HN     0.836       nan     8.230       nan     0.000     0.437
  14    Y    N     1.904   122.212   120.300     0.014     0.000     2.128
  14    Y   HA    -0.242     4.306     4.550    -0.003     0.000     0.284
  14    Y    C     2.563   178.461   175.900    -0.003     0.000     1.154
  14    Y   CA     2.071    60.173    58.100     0.002     0.000     1.149
  14    Y   CB    -0.739    37.719    38.460    -0.004     0.000     0.976
  14    Y   HN     0.387       nan     8.280       nan     0.000     0.505
  15    Q    N    -0.319   119.444   119.800    -0.062     0.000     2.541
  15    Q   HA    -0.036     4.303     4.340    -0.001     0.000     0.215
  15    Q    C     1.859   177.851   176.000    -0.013     0.000     0.977
  15    Q   CA     0.448    56.161    55.803    -0.150     0.000     0.934
  15    Q   CB     0.055    28.753    28.738    -0.068     0.000     0.988
  15    Q   HN     0.507       nan     8.270       nan     0.000     0.521
  16    L    N    -0.735   120.521   121.223     0.054     0.000     2.347
  16    L   HA     0.017     4.356     4.340    -0.001     0.000     0.196
  16    L    C     1.489   178.432   176.870     0.122     0.000     1.072
  16    L   CA     0.493    55.419    54.840     0.143     0.000     0.817
  16    L   CB    -0.049    42.078    42.059     0.114     0.000     1.029
  16    L   HN     0.227       nan     8.230       nan     0.000     0.478
  17    E    N     0.498   120.751   120.200     0.088     0.000     2.455
  17    E   HA    -0.218     4.131     4.350    -0.001     0.000     0.202
  17    E    C     1.217   177.829   176.600     0.021     0.000     1.045
  17    E   CA     0.685    57.133    56.400     0.080     0.000     0.872
  17    E   CB    -0.363    29.406    29.700     0.116     0.000     0.792
  17    E   HN     0.561       nan     8.360       nan     0.000     0.542
  18    N    N    -0.278   118.369   118.700    -0.088     0.000     2.396
  18    N   HA    -0.103     4.636     4.740    -0.001     0.000     0.180
  18    N    C     0.502   175.844   175.510    -0.279     0.000     1.028
  18    N   CA     0.509    53.400    53.050    -0.266     0.000     0.893
  18    N   CB     0.141    38.331    38.487    -0.495     0.000     0.967
  18    N   HN     0.169       nan     8.380       nan     0.000     0.440
  19    Y    N    -0.190   120.098   120.300    -0.020     0.000     2.524
  19    Y   HA     0.247     4.798     4.550     0.001     0.000     0.266
  19    Y    C     0.971   176.870   175.900    -0.002     0.000     1.180
  19    Y   CA    -0.836    57.257    58.100    -0.013     0.000     1.244
  19    Y   CB    -0.336    38.115    38.460    -0.016     0.000     1.125
  19    Y   HN     0.080       nan     8.280       nan     0.000     0.524
  20    C    N     0.081   119.449   119.300     0.113     0.000     2.186
  20    C   HA     0.273     4.732     4.460    -0.001     0.000     0.297
  20    C    C     0.850   175.875   174.990     0.058     0.000     2.822
  20    C   CA    -0.504    58.560    59.018     0.076     0.000     1.799
  20    C   CB    -0.258    27.517    27.740     0.058     0.000     2.015
  20    C   HN     0.311       nan     8.230       nan     0.000     0.418
  21    N    N     0.000   118.724   118.700     0.041     0.000     1.763
  21    N   HA     0.000     4.739     4.740    -0.001     0.000     0.220
  21    N   CA     0.000    53.069    53.050     0.031     0.000     0.885
  21    N   CB     0.000    38.504    38.487     0.028     0.000     1.341
  21    N   HN     0.000       nan     8.380       nan     0.000     0.667