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 1jcr_1_C

DATA FIRST_RESID 1

DATA SEQUENCE CVFM


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    C   HA     0.000       nan     4.460       nan     0.000     0.325
   1    C    C     0.000   175.040   174.990     0.084     0.000     1.270
   1    C   CA     0.000    59.053    59.018     0.058     0.000     1.963
   1    C   CB     0.000    27.777    27.740     0.063     0.000     2.134
   2    V    N    -1.957   118.021   119.914     0.106     0.000     3.181
   2    V   HA     0.950     5.070     4.120    -0.000     0.000     0.307
   2    V    C    -0.259   175.957   176.094     0.203     0.000     1.310
   2    V   CA     0.043    62.411    62.300     0.113     0.000     1.067
   2    V   CB     1.655    33.478    31.823     0.001     0.000     1.081
   2    V   HN     2.211       nan     8.190       nan     0.000     0.453
   3    F    N    -0.889   119.061   119.950    -0.000     0.000     2.885
   3    F   HA     0.729     5.256     4.527    -0.000     0.000     0.389
   3    F    C    -0.378   175.422   175.800    -0.000     0.000     0.904
   3    F   CA     0.233    58.233    58.000    -0.000     0.000     1.047
   3    F   CB     0.411    39.411    39.000    -0.000     0.000     1.113
   3    F   HN     0.809       nan     8.300       nan     0.000     0.579
   4    M    N     0.000   119.054   119.600    -0.911     0.000     2.572
   4    M   HA     0.000     4.480     4.480    -0.000     0.000     0.227
   4    M   CA     0.000    54.951    55.300    -0.581     0.000     0.988
   4    M   CB     0.000    32.288    32.600    -0.520     0.000     1.302
   4    M   HN     0.000       nan     8.290       nan     0.000     0.411