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 1m4h_1_D

DATA FIRST_RESID 1

DATA SEQUENCE ELDXXVEF


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    E   HA     0.000       nan     4.350       nan     0.000     0.291
   1    E    C     0.000   176.602   176.600     0.003     0.000     1.382
   1    E   CA     0.000    56.401    56.400     0.003     0.000     0.976
   1    E   CB     0.000    29.701    29.700     0.002     0.000     0.812
   2    L    N     1.991   123.216   121.223     0.003     0.000     2.325
   2    L   HA     0.538     4.878     4.340    -0.000     0.000     0.278
   2    L    C    -0.672   176.201   176.870     0.004     0.000     1.023
   2    L   CA    -0.503    54.339    54.840     0.004     0.000     0.811
   2    L   CB     1.295    43.356    42.059     0.003     0.000     1.249
   2    L   HN     0.187       nan     8.230       nan     0.000     0.431
   7    E    N     3.755   124.002   120.200     0.078     0.000     2.373
   7    E   HA     0.539     4.889     4.350    -0.000     0.000     0.263
   7    E    C    -1.152   175.554   176.600     0.177     0.000     1.073
   7    E   CA     0.103    56.561    56.400     0.097     0.000     0.894
   7    E   CB     1.623    31.355    29.700     0.054     0.000     1.008
   7    E   HN     0.492       nan     8.360       nan     0.000     0.420
   8    F    N     0.000   119.950   119.950    -0.000     0.000     2.286
   8    F   HA     0.000     4.527     4.527    -0.000     0.000     0.279
   8    F   CA     0.000    58.000    58.000    -0.000     0.000     1.383
   8    F   CB     0.000    39.000    39.000    -0.000     0.000     1.145
   8    F   HN     0.000       nan     8.300       nan     0.000     0.574