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 2dpq_1_A

DATA FIRST_RESID 1

DATA SEQUENCE GEXXLQXNQX LIRXKSN


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     3.960     3.960    -0.000     0.000     0.244
   1    G  HA3     0.000     3.960     3.960    -0.000     0.000     0.244
   1    G    C     0.000   174.900   174.900    -0.000     0.000     0.946
   1    G   CA     0.000    45.100    45.100    -0.000     0.000     0.502
  12    I    N     0.746   121.316   120.570    -0.000     0.000     2.252
  12    I   HA    -0.166     4.004     4.170    -0.000     0.000     0.245
  12    I    C     1.864   177.981   176.117    -0.000     0.000     1.102
  12    I   CA     1.035    62.335    61.300    -0.000     0.000     1.385
  12    I   CB    -0.165    37.835    38.000    -0.000     0.000     1.064
  12    I   HN     0.213     8.423     8.210    -0.000     0.000     0.414
  16    S    N     1.372   117.072   115.700    -0.000     0.000     2.423
  16    S   HA     0.030     4.500     4.470    -0.000     0.000     0.231
  16    S    C     0.736   175.336   174.600    -0.000     0.000     1.014
  16    S   CA     0.802    59.002    58.200    -0.000     0.000     0.965
  16    S   CB    -0.239    62.961    63.200    -0.000     0.000     0.785
  16    S   HN     0.278     8.588     8.310    -0.000     0.000     0.495
  17    N    N     0.000   118.700   118.700    -0.000     0.000     0.000
  17    N   HA     0.000     4.740     4.740    -0.000     0.000     0.000
  17    N   CA     0.000    53.050    53.050    -0.000     0.000     0.000
  17    N   CB     0.000    38.487    38.487    -0.000     0.000     0.000
  17    N   HN     0.000     8.380     8.380    -0.000     0.000     0.000