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 2opz_1_E

DATA FIRST_RESID 1

DATA SEQUENCE AVPF


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       nan     4.320       nan     0.000     0.244
   1    A    C     0.000   177.607   177.584     0.039     0.000     1.274
   1    A   CA     0.000    52.057    52.037     0.033     0.000     0.836
   1    A   CB     0.000    19.024    19.000     0.039     0.000     0.831
   2    V    N     0.948   120.899   119.914     0.062     0.000     2.876
   2    V   HA     0.640     4.760     4.120    -0.000     0.000     0.312
   2    V    C    -2.384   173.772   176.094     0.104     0.000     1.085
   2    V   CA    -1.079    61.264    62.300     0.072     0.000     0.945
   2    V   CB     1.340    33.207    31.823     0.074     0.000     1.017
   2    V   HN     0.879       nan     8.190       nan     0.000     0.428
   3    P   HA     0.729       nan     4.420       nan     0.000     0.276
   3    P    C    -1.170   176.211   177.300     0.134     0.000     1.244
   3    P   CA    -0.230    62.884    63.100     0.024     0.000     0.801
   3    P   CB     0.487    32.180    31.700    -0.013     0.000     1.006
   4    F    N     0.000   119.950   119.950    -0.000     0.000     2.286
   4    F   HA     0.000     4.527     4.527    -0.000     0.000     0.279
   4    F   CA     0.000    58.000    58.000    -0.000     0.000     1.383
   4    F   CB     0.000    39.000    39.000    -0.000     0.000     1.145
   4    F   HN     0.000       nan     8.300       nan     0.000     0.574