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_Y

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     3.506   123.906   120.400    -0.000     0.000     2.458
   2    D   HA     0.277     4.917     4.640    -0.000     0.000     0.243
   2    D    C    -1.815   174.485   176.300    -0.000     0.000     1.146
   2    D   CA    -0.338    53.662    54.000    -0.000     0.000     0.877
   2    D   CB    -0.026    40.774    40.800    -0.000     0.000     1.176
   2    D   HN     0.327     8.697     8.370    -0.000     0.000     0.461
   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