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 1jvq_1_D

DATA FIRST_RESID 9

DATA SEQUENCE WMDF


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

   9    W   HA     0.000       nan     4.660       nan     0.000     0.303
   9    W    C     0.000   176.535   176.519     0.027     0.000     1.175
   9    W   CA     0.000    57.364    57.345     0.031     0.000     1.226
   9    W   CB     0.000    29.479    29.460     0.031     0.000     1.126
  10    M    N     2.973   122.633   119.600     0.100     0.000     2.167
  10    M   HA     0.174     4.654     4.480     0.001     0.000     0.333
  10    M    C    -0.718   175.639   176.300     0.095     0.000     1.030
  10    M   CA    -0.174    55.080    55.300    -0.075     0.000     0.963
  10    M   CB     1.670    34.294    32.600     0.039     0.000     1.589
  10    M   HN     0.364       nan     8.290       nan     0.000     0.431
  11    D    N     3.654   123.953   120.400    -0.167     0.000     2.473
  11    D   HA     0.365     5.006     4.640     0.001     0.000     0.226
  11    D    C    -1.073   175.207   176.300    -0.032     0.000     1.089
  11    D   CA    -0.153    53.885    54.000     0.063     0.000     0.883
  11    D   CB     0.424    41.225    40.800     0.002     0.000     1.029
  11    D   HN     0.162       nan     8.370       nan     0.000     0.517
  12    F    N     0.000   119.980   119.950     0.051     0.000     2.286
  12    F   HA     0.000     4.528     4.527     0.001     0.000     0.279
  12    F   CA     0.000    58.018    58.000     0.029     0.000     1.383
  12    F   CB     0.000    39.018    39.000     0.030     0.000     1.145
  12    F   HN     0.000       nan     8.300       nan     0.000     0.574