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 2hi8_1_P

DATA FIRST_RESID 1

DATA SEQUENCE CTPSR


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    C   HA     0.000     4.460     4.460    -0.000     0.000     0.325
   1    C    C     0.000   174.990   174.990    -0.000     0.000     1.270
   1    C   CA     0.000    59.018    59.018    -0.000     0.000     1.963
   1    C   CB     0.000    27.740    27.740    -0.000     0.000     2.134
   2    T    N     2.244   116.798   114.554    -0.000     0.000     2.991
   2    T   HA     0.562     4.912     4.350    -0.000     0.000     0.303
   2    T    C    -2.872   171.828   174.700    -0.000     0.000     1.015
   2    T   CA    -0.185    61.915    62.100    -0.000     0.000     1.007
   2    T   CB     1.919    70.787    68.868    -0.000     0.000     1.034
   2    T   HN     0.055     8.295     8.240    -0.000     0.000     0.446
   3    P   HA     0.493     4.913     4.420    -0.000     0.000     0.275
   3    P    C    -0.482   176.818   177.300    -0.000     0.000     1.228
   3    P   CA    -0.499    62.601    63.100    -0.000     0.000     0.786
   3    P   CB     0.566    32.266    31.700    -0.000     0.000     0.927
   4    S    N     1.079   116.779   115.700    -0.000     0.000     2.580
   4    S   HA     0.212     4.682     4.470    -0.000     0.000     0.274
   4    S    C     0.589   175.189   174.600    -0.000     0.000     1.329
   4    S   CA    -0.628    57.572    58.200    -0.000     0.000     1.036
   4    S   CB     0.558    63.758    63.200    -0.000     0.000     0.919
   4    S   HN     0.438     8.748     8.310    -0.000     0.000     0.515
   5    R    N     0.000   120.500   120.500    -0.000     0.000     0.000
   5    R   HA     0.000     4.340     4.340    -0.000     0.000     0.000
   5    R   CA     0.000    56.100    56.100    -0.000     0.000     0.000
   5    R   CB     0.000    30.300    30.300    -0.000     0.000     0.000
   5    R   HN     0.000     8.270     8.270    -0.000     0.000     0.000