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 2qa9_1_I

DATA FIRST_RESID 1

DATA SEQUENCE DAIY


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    D   HA     0.000       nan     4.640       nan     0.000     0.175
   1    D    C     0.000   176.229   176.300    -0.119     0.000     2.045
   1    D   CA     0.000    53.946    54.000    -0.090     0.000     0.868
   1    D   CB     0.000    40.741    40.800    -0.098     0.000     0.688
   2    A    N     0.908   123.605   122.820    -0.205     0.000     2.435
   2    A   HA     0.768     5.087     4.320    -0.001     0.000     0.304
   2    A    C    -0.161   177.198   177.584    -0.374     0.000     1.064
   2    A   CA    -0.873    51.041    52.037    -0.206     0.000     0.727
   2    A   CB     1.008    19.932    19.000    -0.128     0.000     1.284
   2    A   HN     0.545       nan     8.150       nan     0.000     0.415
   3    I    N    -0.868   119.567   120.570    -0.226     0.000     2.779
   3    I   HA     0.552     4.721     4.170    -0.001     0.000     0.285
   3    I    C    -0.668   175.356   176.117    -0.156     0.000     1.134
   3    I   CA    -0.251    60.922    61.300    -0.212     0.000     1.398
   3    I   CB     0.198    38.155    38.000    -0.072     0.000     1.404
   3    I   HN     0.551       nan     8.210       nan     0.000     0.587
   4    Y    N     0.000   120.300   120.300    -0.000     0.000     2.660
   4    Y   HA     0.000     4.550     4.550    -0.000     0.000     0.201
   4    Y   CA     0.000    58.100    58.100    -0.000     0.000     1.940
   4    Y   CB     0.000    38.460    38.460    -0.000     0.000     1.050
   4    Y   HN     0.000       nan     8.280       nan     0.000     0.758