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 2jam_1_E

DATA FIRST_RESID 14

DATA SEQUENCE VSKF


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

  14    V   HA     0.000       nan     4.120       nan     0.000     0.244
  14    V    C     0.000   176.128   176.094     0.056     0.000     1.182
  14    V   CA     0.000    62.324    62.300     0.041     0.000     1.235
  14    V   CB     0.000    31.843    31.823     0.033     0.000     1.184
  15    S    N     2.572   118.325   115.700     0.088     0.000     2.489
  15    S   HA     0.461     4.931     4.470    -0.000     0.000     0.277
  15    S    C    -0.137   174.574   174.600     0.185     0.000     1.230
  15    S   CA    -0.507    57.759    58.200     0.110     0.000     1.053
  15    S   CB     0.684    63.945    63.200     0.102     0.000     0.955
  15    S   HN     0.941       nan     8.310       nan     0.000     0.488
  16    K    N     4.851   125.338   120.400     0.147     0.000     2.276
  16    K   HA     0.195     4.515     4.320    -0.000     0.000     0.285
  16    K    C    -0.438   176.325   176.600     0.272     0.000     1.062
  16    K   CA    -0.303    56.091    56.287     0.179     0.000     0.918
  16    K   CB     0.071    32.627    32.500     0.094     0.000     1.055
  16    K   HN     0.540       nan     8.250       nan     0.000     0.477
  17    F    N     0.000   119.950   119.950    -0.000     0.000     2.286
  17    F   HA     0.000     4.527     4.527    -0.000     0.000     0.279
  17    F   CA     0.000    58.000    58.000    -0.000     0.000     1.383
  17    F   CB     0.000    39.000    39.000    -0.000     0.000     1.145
  17    F   HN     0.000       nan     8.300       nan     0.000     0.574