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 1yth_1_I

DATA FIRST_RESID 1

DATA SEQUENCE SLNF


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    S   HA     0.000       nan     4.470       nan     0.000     0.327
   1    S    C     0.000   174.534   174.600    -0.110     0.000     1.055
   1    S   CA     0.000    58.165    58.200    -0.059     0.000     1.107
   1    S   CB     0.000    63.170    63.200    -0.050     0.000     0.593
   2    L    N     2.951   124.086   121.223    -0.148     0.000     2.365
   2    L   HA     0.691     5.023     4.340    -0.013     0.000     0.273
   2    L    C    -0.456   176.148   176.870    -0.443     0.000     1.000
   2    L   CA    -0.771    53.872    54.840    -0.329     0.000     0.819
   2    L   CB     1.968    43.880    42.059    -0.244     0.000     1.284
   2    L   HN     0.385       nan     8.230       nan     0.000     0.418
   3    N    N     3.474   121.775   118.700    -0.665     0.000     2.609
   3    N   HA     0.396     5.128     4.740    -0.013     0.000     0.268
   3    N    C    -1.176   174.014   175.510    -0.532     0.000     1.106
   3    N   CA    -0.251    52.537    53.050    -0.438     0.000     0.823
   3    N   CB     1.564    39.911    38.487    -0.233     0.000     1.263
   3    N   HN     0.246       nan     8.380       nan     0.000     0.533
   4    F    N     0.000   119.950   119.950    -0.000     0.000     2.286
   4    F   HA     0.000     4.527     4.527    -0.000     0.000     0.279
   4    F   CA     0.000    58.000    58.000    -0.000     0.000     1.383
   4    F   CB     0.000    39.000    39.000    -0.000     0.000     1.145
   4    F   HN     0.000       nan     8.300       nan     0.000     0.574