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 2rd4_1_C

DATA FIRST_RESID 2

DATA SEQUENCE LVFFA


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

   2    L   HA     0.000       nan     4.340       nan     0.000     0.249
   2    L    C     0.000   176.913   176.870     0.072     0.000     1.165
   2    L   CA     0.000    54.871    54.840     0.052     0.000     0.813
   2    L   CB     0.000    42.059    42.059    -0.001     0.000     0.961
   3    V    N     2.339   122.285   119.914     0.054     0.000     3.245
   3    V   HA     0.585     4.712     4.120     0.012     0.000     0.297
   3    V    C    -1.870   174.262   176.094     0.064     0.000     1.748
   3    V   CA    -0.355    61.990    62.300     0.074     0.000     0.993
   3    V   CB     2.257    34.157    31.823     0.128     0.000     1.094
   3    V   HN     1.091       nan     8.190       nan     0.000     0.485
   4    F    N     0.901   120.888   119.950     0.062     0.000     2.160
   4    F   HA     0.185     4.718     4.527     0.010     0.000     0.526
   4    F    C    -1.256   174.657   175.800     0.188     0.000     1.295
   4    F   CA     0.077    58.146    58.000     0.115     0.000     1.687
   4    F   CB    -1.492    37.578    39.000     0.117     0.000     2.704
   4    F   HN     2.058       nan     8.300       nan     0.000     0.722
   5    F    N     2.850   122.878   119.950     0.130     0.000     2.173
   5    F   HA     0.276     4.805     4.527     0.003     0.000     0.509
   5    F    C    -0.137   175.639   175.800    -0.040     0.000     1.273
   5    F   CA    -0.004    58.083    58.000     0.145     0.000     1.634
   5    F   CB    -1.502    37.723    39.000     0.375     0.000     2.601
   5    F   HN     1.827       nan     8.300       nan     0.000     0.728
   6    A    N     0.000   122.759   122.820    -0.102     0.000     0.000
   6    A   HA     0.000     4.327     4.320     0.012     0.000     0.000
   6    A   CA     0.000    51.965    52.037    -0.120     0.000     0.000
   6    A   CB     0.000    18.954    19.000    -0.076     0.000     0.000
   6    A   HN     0.000       nan     8.150       nan     0.000     0.000