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 1izb_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     3.956     3.960    -0.007     0.000     0.244
   1    G    C     0.000   174.896   174.900    -0.007     0.000     0.946
   1    G   CA     0.000    45.119    45.100     0.032     0.000     0.502
   2    I    N     0.489   120.972   120.570    -0.145     0.000     2.264
   2    I   HA    -0.125     4.041     4.170    -0.007     0.000     0.248
   2    I    C     2.518   178.532   176.117    -0.172     0.000     1.111
   2    I   CA     1.574    62.671    61.300    -0.337     0.000     1.382
   2    I   CB    -0.108    37.422    38.000    -0.783     0.000     1.060
   2    I   HN     0.180       nan     8.210       nan     0.000     0.418
   3    V    N     1.095   120.933   119.914    -0.127     0.000     2.407
   3    V   HA    -0.260     3.856     4.120    -0.007     0.000     0.248
   3    V    C     2.297   178.365   176.094    -0.043     0.000     1.055
   3    V   CA     1.968    64.221    62.300    -0.077     0.000     1.049
   3    V   CB    -0.621    31.165    31.823    -0.063     0.000     0.662
   3    V   HN     0.433       nan     8.190       nan     0.000     0.455
   4    E    N     0.035   120.219   120.200    -0.027     0.000     2.047
   4    E   HA    -0.184     4.162     4.350    -0.007     0.000     0.191
   4    E    C     2.325   178.926   176.600     0.003     0.000     0.987
   4    E   CA     1.141    57.538    56.400    -0.006     0.000     0.799
   4    E   CB    -0.263    29.439    29.700     0.004     0.000     0.752
   4    E   HN     0.670       nan     8.360       nan     0.000     0.449
   5    Q    N    -0.866   118.941   119.800     0.012     0.000     2.230
   5    Q   HA    -0.030     4.306     4.340    -0.007     0.000     0.202
   5    Q    C     1.655   177.665   176.000     0.017     0.000     0.963
   5    Q   CA     1.168    56.989    55.803     0.031     0.000     0.866
   5    Q   CB     0.153    28.935    28.738     0.075     0.000     0.931
   5    Q   HN     0.328       nan     8.270       nan     0.000     0.452
   6    c    N    -1.630   116.963   118.600    -0.011     0.000     2.964
   6    c   HA     0.174     4.740     4.570    -0.007     0.000     0.358
   6    c    C     2.515   176.595   174.090    -0.018     0.000     1.289
   6    c   CA    -0.619    55.703    56.329    -0.013     0.000     1.856
   6    c   CB    -0.336    42.154    42.510    -0.034     0.000     2.488
   6    c   HN     0.681       nan     8.230       nan     0.000     0.604
   7    C    N     0.558   119.843   119.300    -0.025     0.000     2.469
   7    C   HA     0.052     4.508     4.460    -0.007     0.000     0.309
   7    C    C     2.830   177.812   174.990    -0.012     0.000     1.385
   7    C   CA     1.536    60.541    59.018    -0.021     0.000     1.890
   7    C   CB    -1.066    26.656    27.740    -0.030     0.000     2.245
   7    C   HN     0.594       nan     8.230       nan     0.000     0.530
   8    T    N     0.181   114.728   114.554    -0.011     0.000     2.668
   8    T   HA    -0.036     4.310     4.350    -0.007     0.000     0.262
   8    T    C     1.174   175.874   174.700    -0.001     0.000     1.045
   8    T   CA     1.644    63.741    62.100    -0.005     0.000     1.152
   8    T   CB    -0.381    68.484    68.868    -0.005     0.000     0.864
   8    T   HN     0.552       nan     8.240       nan     0.000     0.419
   9    S    N     0.057   115.758   115.700     0.002     0.000     2.623
   9    S   HA     0.605     5.071     4.470    -0.007     0.000     0.278
   9    S    C    -0.257   174.348   174.600     0.009     0.000     1.148
   9    S   CA    -0.973    57.232    58.200     0.008     0.000     1.028
   9    S   CB     0.113    63.321    63.200     0.013     0.000     1.145
   9    S   HN     0.404       nan     8.310       nan     0.000     0.523
  10    I    N    -0.020   120.559   120.570     0.015     0.000     2.530
  10    I   HA     0.790     4.956     4.170    -0.007     0.000     0.297
  10    I    C    -0.607   175.528   176.117     0.029     0.000     1.011
  10    I   CA    -0.918    60.393    61.300     0.018     0.000     1.107
  10    I   CB     1.367    39.377    38.000     0.017     0.000     1.285
  10    I   HN     0.745       nan     8.210       nan     0.000     0.436
  11    c    N     2.356   120.976   118.600     0.032     0.000     2.994
  11    c   HA     0.879     5.445     4.570    -0.007     0.000     0.304
  11    c    C     0.338   174.460   174.090     0.053     0.000     1.273
  11    c   CA    -0.363    55.997    56.329     0.051     0.000     1.537
  11    c   CB     1.052    43.601    42.510     0.064     0.000     2.001
  11    c   HN     1.022       nan     8.230       nan     0.000     0.471
  12    S    N     1.151   116.897   115.700     0.077     0.000     2.693
  12    S   HA     0.557     5.023     4.470    -0.007     0.000     0.276
  12    S    C     0.551   175.184   174.600     0.056     0.000     1.192
  12    S   CA    -0.607    57.645    58.200     0.087     0.000     0.994
  12    S   CB     0.699    63.998    63.200     0.165     0.000     1.012
  12    S   HN     0.726       nan     8.310       nan     0.000     0.550
  13    L    N     0.108   121.313   121.223    -0.030     0.000     2.275
  13    L   HA     0.082     4.418     4.340    -0.007     0.000     0.215
  13    L    C     1.900   178.685   176.870    -0.142     0.000     1.119
  13    L   CA     1.428    56.193    54.840    -0.125     0.000     0.790
  13    L   CB    -1.574    40.350    42.059    -0.226     0.000     0.919
  13    L   HN     0.745       nan     8.230       nan     0.000     0.443
  14    Y    N    -0.351   119.965   120.300     0.026     0.000     2.242
  14    Y   HA    -0.207     4.342     4.550    -0.002     0.000     0.291
  14    Y    C     2.609   178.522   175.900     0.022     0.000     1.137
  14    Y   CA     1.148    59.259    58.100     0.018     0.000     1.181
  14    Y   CB    -0.439    38.028    38.460     0.010     0.000     0.989
  14    Y   HN     0.293       nan     8.280       nan     0.000     0.527
  15    Q    N    -0.255   119.653   119.800     0.180     0.000     2.083
  15    Q   HA    -0.104     4.232     4.340    -0.007     0.000     0.198
  15    Q    C     2.158   178.260   176.000     0.170     0.000     0.969
  15    Q   CA     1.228    57.116    55.803     0.142     0.000     0.838
  15    Q   CB    -0.279    28.546    28.738     0.144     0.000     0.900
  15    Q   HN     0.478       nan     8.270       nan     0.000     0.436
  16    L    N     0.861   122.188   121.223     0.174     0.000     2.191
  16    L   HA    -0.171     4.165     4.340    -0.007     0.000     0.212
  16    L    C     2.034   179.018   176.870     0.191     0.000     1.103
  16    L   CA     0.883    55.873    54.840     0.251     0.000     0.769
  16    L   CB    -0.424    41.712    42.059     0.127     0.000     0.908
  16    L   HN     0.266       nan     8.230       nan     0.000     0.438
  17    E    N     0.574   120.821   120.200     0.078     0.000     2.333
  17    E   HA    -0.197     4.149     4.350    -0.007     0.000     0.198
  17    E    C     1.430   178.002   176.600    -0.046     0.000     1.007
  17    E   CA     0.836    57.253    56.400     0.028     0.000     0.845
  17    E   CB    -0.184    29.539    29.700     0.039     0.000     0.766
  17    E   HN     0.656       nan     8.360       nan     0.000     0.507
  18    N    N    -0.676   117.920   118.700    -0.172     0.000     2.512
  18    N   HA    -0.110     4.626     4.740    -0.007     0.000     0.183
  18    N    C     0.539   175.672   175.510    -0.628     0.000     1.073
  18    N   CA     0.504    53.301    53.050    -0.420     0.000     0.911
  18    N   CB     0.149    38.297    38.487    -0.564     0.000     0.964
  18    N   HN     0.203       nan     8.380       nan     0.000     0.447
  19    Y    N    -0.266   120.040   120.300     0.010     0.000     2.458
  19    Y   HA     0.293     4.840     4.550    -0.005     0.000     0.256
  19    Y    C     0.639   176.542   175.900     0.004     0.000     1.159
  19    Y   CA    -1.042    57.062    58.100     0.006     0.000     1.261
  19    Y   CB    -0.295    38.167    38.460     0.004     0.000     1.119
  19    Y   HN    -0.019       nan     8.280       nan     0.000     0.524
  20    C    N     1.874   121.203   119.300     0.048     0.000     2.604
  20    C   HA     0.157     4.613     4.460    -0.007     0.000     0.396
  20    C    C     0.924   175.926   174.990     0.021     0.000     1.282
  20    C   CA    -0.845    58.196    59.018     0.039     0.000     2.292
  20    C   CB    -0.164    27.588    27.740     0.020     0.000     2.633
  20    C   HN     0.390       nan     8.230       nan     0.000     0.620
  21    N    N     0.000   118.714   118.700     0.023     0.000     1.763
  21    N   HA     0.000     4.736     4.740    -0.007     0.000     0.220
  21    N   CA     0.000    53.059    53.050     0.015     0.000     0.885
  21    N   CB     0.000    38.498    38.487     0.018     0.000     1.341
  21    N   HN     0.000       nan     8.380       nan     0.000     0.667