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 1dg0_1_A

DATA FIRST_RESID 2

DATA SEQUENCE CXXQPW


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

   2    C   HA     0.000     4.382     4.460    -0.130     0.000     0.325
   2    C    C     0.000   174.947   174.990    -0.072     0.000     1.270
   2    C   CA     0.000    58.953    59.018    -0.109     0.000     1.963
   2    C   CB     0.000    27.673    27.740    -0.112     0.000     2.134
   6    P   HA     0.059     4.434     4.420    -0.075     0.000     0.249
   6    P    C    -1.633   175.709   177.300     0.070     0.000     1.241
   6    P   CA     0.437    63.523    63.100    -0.024     0.000     0.781
   6    P   CB     0.005    31.736    31.700     0.051     0.000     1.088
   7    W    N     0.000   121.300   121.300    -0.000     0.000     2.388
   7    W   HA     0.000     4.660     4.660    -0.000     0.000     0.303
   7    W   CA     0.000    57.345    57.345    -0.000     0.000     1.226
   7    W   CB     0.000    29.460    29.460    -0.000     0.000     1.126
   7    W   HN     0.000     7.916     8.180    -0.248     0.116     0.535