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 1upk_1_B

DATA FIRST_RESID 1

DATA SEQUENCE DWEF


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    D   HA     0.000       nan     4.640       nan     0.000     0.175
   1    D    C     0.000   176.066   176.300    -0.390     0.000     2.045
   1    D   CA     0.000    53.771    54.000    -0.382     0.000     0.868
   1    D   CB     0.000    40.694    40.800    -0.177     0.000     0.688
   2    W    N     1.182   122.368   121.300    -0.189     0.000     2.161
   2    W   HA     0.397     5.057     4.660    -0.000     0.000     0.344
   2    W    C     0.744   176.902   176.519    -0.601     0.000     1.262
   2    W   CA    -0.367    56.723    57.345    -0.425     0.000     1.270
   2    W   CB     0.570    29.667    29.460    -0.604     0.000     1.126
   2    W   HN     0.009       nan     8.180       nan     0.000     0.598
   3    E    N     1.376   121.338   120.200    -0.397     0.000     2.191
   3    E   HA     0.352     4.702     4.350    -0.000     0.000     0.263
   3    E    C    -1.168   175.156   176.600    -0.460     0.000     0.881
   3    E   CA    -0.674    55.521    56.400    -0.343     0.000     0.757
   3    E   CB     1.360    30.985    29.700    -0.125     0.000     1.147
   3    E   HN     0.193       nan     8.360       nan     0.000     0.414
   4    F    N     0.000   120.001   119.950     0.084     0.000     2.286
   4    F   HA     0.000     4.527     4.527     0.000     0.000     0.279
   4    F   CA     0.000    58.029    58.000     0.049     0.000     1.383
   4    F   CB     0.000    39.025    39.000     0.042     0.000     1.145
   4    F   HN     0.000       nan     8.300       nan     0.000     0.574