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 2bgr_1_Z

DATA FIRST_RESID 1

DATA SEQUENCE MDP


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    M   HA     0.000     4.480     4.480    -0.000     0.000     0.227
   1    M    C     0.000   176.300   176.300    -0.000     0.000     1.140
   1    M   CA     0.000    55.300    55.300    -0.000     0.000     0.988
   1    M   CB     0.000    32.600    32.600    -0.000     0.000     1.302
   2    D    N     4.117   124.517   120.400    -0.000     0.000     5.698
   2    D   HA    -0.064     4.576     4.640    -0.000     0.000     0.147
   2    D    C    -1.942   174.358   176.300    -0.000     0.000     1.063
   2    D   CA     0.381    54.381    54.000    -0.000     0.000     0.693
   2    D   CB    -0.417    40.383    40.800    -0.000     0.000     1.316
   2    D   HN     0.383     8.753     8.370    -0.000     0.000     0.740
   3    P   HA     0.000     4.420     4.420    -0.000     0.000     0.216
   3    P   CA     0.000    63.100    63.100    -0.000     0.000     0.800
   3    P   CB     0.000    31.700    31.700    -0.000     0.000     0.726