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 2d5w_1_C

DATA FIRST_RESID 1

DATA SEQUENCE ASKPK


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    A   HA     0.000     4.320     4.320    -0.000     0.000     0.244
   1    A    C     0.000   177.584   177.584    -0.000     0.000     1.274
   1    A   CA     0.000    52.037    52.037    -0.000     0.000     0.836
   1    A   CB     0.000    19.000    19.000    -0.000     0.000     0.831
   2    S    N     1.539   117.239   115.700    -0.000     0.000     2.559
   2    S   HA     0.224     4.694     4.470    -0.000     0.000     0.282
   2    S    C     0.345   174.945   174.600    -0.000     0.000     1.336
   2    S   CA     0.277    58.477    58.200    -0.000     0.000     1.037
   2    S   CB     0.406    63.606    63.200    -0.000     0.000     0.853
   2    S   HN     0.624     8.934     8.310    -0.000     0.000     0.523
   3    K    N     1.549   121.949   120.400    -0.000     0.000     2.203
   3    K   HA     0.551     4.871     4.320    -0.000     0.000     0.251
   3    K    C    -2.576   174.024   176.600    -0.000     0.000     0.944
   3    K   CA    -1.606    54.681    56.287    -0.000     0.000     0.829
   3    K   CB     0.787    33.288    32.500    -0.000     0.000     1.125
   3    K   HN     0.360     8.610     8.250    -0.000     0.000     0.430
   4    P   HA     0.332     4.752     4.420    -0.000     0.000     0.290
   4    P    C    -1.292   176.008   177.300    -0.000     0.000     1.275
   4    P   CA    -0.738    62.362    63.100    -0.000     0.000     0.841
   4    P   CB     0.977    32.677    31.700    -0.000     0.000     1.042
   5    K    N     0.000   120.400   120.400    -0.000     0.000     0.000
   5    K   HA     0.000     4.320     4.320    -0.000     0.000     0.000
   5    K   CA     0.000    56.287    56.287    -0.000     0.000     0.000
   5    K   CB     0.000    32.500    32.500    -0.000     0.000     0.000
   5    K   HN     0.000     8.250     8.250    -0.000     0.000     0.000