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 1t15_1_B

DATA FIRST_RESID 6

DATA SEQUENCE STXPTFNK


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

   6    S   HA     0.000       nan     4.470       nan     0.000     0.327
   6    S    C     0.000   174.596   174.600    -0.007     0.000     1.055
   6    S   CA     0.000    58.199    58.200    -0.003     0.000     1.107
   6    S   CB     0.000    63.202    63.200     0.003     0.000     0.593
  10    T    N    -2.001   112.334   114.554    -0.366     0.000     2.940
  10    T   HA     0.819     5.169     4.350     0.000     0.000     0.288
  10    T    C    -0.712   173.659   174.700    -0.547     0.000     1.033
  10    T   CA    -0.643    61.308    62.100    -0.248     0.000     1.033
  10    T   CB     1.108    69.922    68.868    -0.090     0.000     1.079
  10    T   HN     0.141       nan     8.240       nan     0.000     0.496
  11    F    N     1.968   121.918   119.950    -0.000     0.000     2.434
  11    F   HA     0.462     4.989     4.527    -0.000     0.000     0.367
  11    F    C     0.527   176.327   175.800    -0.000     0.000     1.093
  11    F   CA    -0.967    57.033    58.000    -0.000     0.000     1.085
  11    F   CB     0.871    39.871    39.000    -0.000     0.000     1.322
  11    F   HN     0.486       nan     8.300       nan     0.000     0.452
  12    N    N     2.184   120.927   118.700     0.073     0.000     2.563
  12    N   HA     0.421     5.161     4.740     0.000     0.000     0.288
  12    N    C    -0.007   175.536   175.510     0.055     0.000     1.246
  12    N   CA    -0.839    52.244    53.050     0.055     0.000     0.946
  12    N   CB     1.298    39.793    38.487     0.013     0.000     1.213
  12    N   HN     0.245       nan     8.380       nan     0.000     0.578
  13    K    N     0.000   120.423   120.400     0.039     0.000     2.780
  13    K   HA     0.000     4.320     4.320     0.000     0.000     0.191
  13    K   CA     0.000    56.307    56.287     0.034     0.000     0.838
  13    K   CB     0.000    32.516    32.500     0.026     0.000     1.064
  13    K   HN     0.000       nan     8.250       nan     0.000     0.543