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 2nph_1_S

DATA FIRST_RESID 1

DATA SEQUENCE AETF


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    A   HA     0.000       nan     4.320       nan     0.000     0.244
   1    A    C     0.000   177.482   177.584    -0.171     0.000     1.274
   1    A   CA     0.000    51.985    52.037    -0.087     0.000     0.836
   1    A   CB     0.000    18.960    19.000    -0.067     0.000     0.831
   2    E    N     0.252   120.290   120.200    -0.271     0.000     2.287
   2    E   HA     0.515     4.865     4.350     0.000     0.000     0.274
   2    E    C    -1.696   174.516   176.600    -0.645     0.000     0.896
   2    E   CA    -0.342    55.687    56.400    -0.619     0.000     0.788
   2    E   CB     2.007    31.121    29.700    -0.977     0.000     1.244
   2    E   HN     0.284       nan     8.360       nan     0.000     0.408
   3    T    N     3.549   117.780   114.554    -0.539     0.000     3.471
   3    T   HA     0.302     4.652     4.350     0.000     0.000     0.355
   3    T    C    -0.228   174.345   174.700    -0.211     0.000     1.775
   3    T   CA    -0.261    61.669    62.100    -0.284     0.000     1.305
   3    T   CB    -0.611    68.165    68.868    -0.153     0.000     1.171
   3    T   HN     0.230       nan     8.240       nan     0.000     0.776
   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