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 1jgd_1_C

DATA FIRST_RESID 1

DATA SEQUENCE RRLLRGHNQY


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    R   HA     0.000       nan     4.340       nan     0.000     0.208
   1    R    C     0.000   176.304   176.300     0.006     0.000     0.893
   1    R   CA     0.000    56.103    56.100     0.005     0.000     0.921
   1    R   CB     0.000    30.303    30.300     0.004     0.000     0.687
   2    R    N     0.972   121.476   120.500     0.007     0.000     2.615
   2    R   HA     0.250     4.590     4.340     0.000     0.000     0.270
   2    R    C    -0.085   176.221   176.300     0.010     0.000     1.081
   2    R   CA    -0.717    55.389    56.100     0.009     0.000     1.154
   2    R   CB     0.336    30.641    30.300     0.009     0.000     1.063
   2    R   HN     0.491       nan     8.270       nan     0.000     0.519
   3    L    N     2.605   123.836   121.223     0.012     0.000     2.410
   3    L   HA     0.204     4.544     4.340     0.000     0.000     0.273
   3    L    C    -1.032   175.847   176.870     0.016     0.000     1.152
   3    L   CA     0.040    54.888    54.840     0.014     0.000     0.855
   3    L   CB     0.606    42.675    42.059     0.017     0.000     1.129
   3    L   HN     0.406       nan     8.230       nan     0.000     0.463
   4    L    N     6.989   128.221   121.223     0.015     0.000     2.294
   4    L   HA     0.696     5.036     4.340     0.000     0.000     0.283
   4    L    C    -0.332   176.550   176.870     0.021     0.000     1.015
   4    L   CA     0.064    54.914    54.840     0.017     0.000     0.831
   4    L   CB     0.381    42.448    42.059     0.013     0.000     1.217
   4    L   HN     0.929       nan     8.230       nan     0.000     0.420
   5    R    N     2.857   123.374   120.500     0.029     0.000     2.762
   5    R   HA     0.808     5.148     4.340     0.000     0.000     0.271
   5    R    C    -0.248   176.080   176.300     0.047     0.000     1.038
   5    R   CA    -0.752    55.367    56.100     0.032     0.000     0.906
   5    R   CB     0.260    30.577    30.300     0.028     0.000     1.259
   5    R   HN     0.593       nan     8.270       nan     0.000     0.457
   6    G    N    -0.520   108.309   108.800     0.047     0.000     2.684
   6    G  HA2     0.074     4.034     3.960     0.000     0.000     0.255
   6    G  HA3     0.074     4.034     3.960     0.000     0.000     0.255
   6    G    C    -0.920   174.052   174.900     0.120     0.000     1.219
   6    G   CA    -0.435    44.707    45.100     0.070     0.000     0.901
   6    G   HN     0.640       nan     8.290       nan     0.000     0.548
   7    H    N     0.091   119.175   119.070     0.023     0.000     2.473
   7    H   HA     0.282     4.839     4.556     0.000     0.000     0.327
   7    H    C    -0.730   174.621   175.328     0.039     0.000     1.105
   7    H   CA    -0.585    55.484    56.048     0.036     0.000     1.280
   7    H   CB     0.734    30.517    29.762     0.035     0.000     1.450
   7    H   HN     0.390       nan     8.280       nan     0.000     0.492
   8    N    N     4.439   122.945   118.700    -0.323     0.000     2.443
   8    N   HA     0.064     4.804     4.740     0.000     0.000     0.269
   8    N    C    -0.783   174.433   175.510    -0.490     0.000     0.985
   8    N   CA    -0.756    52.086    53.050    -0.348     0.000     0.921
   8    N   CB     1.595    39.996    38.487    -0.143     0.000     1.195
   8    N   HN     0.534       nan     8.380       nan     0.000     0.492
   9    Q    N     1.295   120.817   119.800    -0.464     0.000     2.428
   9    Q   HA     0.026     4.366     4.340     0.000     0.000     0.276
   9    Q    C    -0.281   175.750   176.000     0.052     0.000     1.059
   9    Q   CA     0.619    56.313    55.803    -0.181     0.000     0.923
   9    Q   CB     0.413    29.106    28.738    -0.074     0.000     1.283
   9    Q   HN     0.515       nan     8.270       nan     0.000     0.447
  10    Y    N     0.000   120.275   120.300    -0.042     0.000     2.660
  10    Y   HA     0.000     4.550     4.550    -0.000     0.000     0.201
  10    Y   CA     0.000    58.091    58.100    -0.015     0.000     1.940
  10    Y   CB     0.000    38.470    38.460     0.016     0.000     1.050
  10    Y   HN     0.000       nan     8.280       nan     0.000     0.758