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 1xy5_1_A

DATA FIRST_RESID 1

DATA SEQUENCE YcKFXXXTFX Sc


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    Y   HA     0.000     4.570     4.550     0.034     0.000     0.201
   1    Y    C     0.000   175.913   175.900     0.022     0.000     1.272
   1    Y   CA     0.000    58.111    58.100     0.018     0.000     1.940
   1    Y   CB     0.000    38.457    38.460    -0.005     0.000     1.050
   2    c    N     1.580   120.374   118.600     0.323     0.000     2.507
   2    c   HA     0.299     5.024     4.570     0.258     0.000     0.319
   2    c    C    -0.927   173.238   174.090     0.124     0.000     1.208
   2    c   CA    -0.867    55.620    56.329     0.263     0.000     1.619
   2    c   CB     2.184    44.853    42.510     0.265     0.000     2.230
   2    c   HN     0.175     8.577     8.230     0.287     0.000     0.492
   3    K    N     1.857   122.313   120.400     0.093     0.000     2.118
   3    K   HA     0.366     4.353     4.320    -0.555     0.000     0.267
   3    K    C    -1.423   175.225   176.600     0.081     0.000     0.991
   3    K   CA    -0.143    56.043    56.287    -0.168     0.000     0.916
   3    K   CB     1.604    34.044    32.500    -0.100     0.000     1.041
   3    K   HN     0.393     8.748     8.250     0.175     0.000     0.455
  12    c    N     0.000   118.644   118.600     0.073     0.000     2.653
  12    c   HA     0.000     4.630     4.570     0.100     0.000     0.325
  12    c   CA     0.000    56.428    56.329     0.164     0.000     1.963
  12    c   CB     0.000    42.688    42.510     0.296     0.000     2.134
  12    c   HN     0.000     8.247     8.230     0.028     0.000     0.568