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 2cwg_1_E

DATA FIRST_RESID 5

DATA SEQUENCE ATP


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

   5    A   HA     0.000     4.320     4.320    -0.000     0.000     0.000
   5    A    C     0.000   177.584   177.584    -0.000     0.000     0.000
   5    A   CA     0.000    52.037    52.037    -0.000     0.000     0.000
   5    A   CB     0.000    19.000    19.000    -0.000     0.000     0.000
   6    T    N    -0.247   114.307   114.554    -0.000     0.000     3.215
   6    T   HA     0.534     4.884     4.350    -0.000     0.000     0.271
   6    T    C    -0.854   173.846   174.700    -0.000     0.000     1.012
   6    T   CA    -0.184    61.916    62.100    -0.000     0.000     0.899
   6    T   CB    -0.802    68.066    68.868    -0.000     0.000     1.089
   6    T   HN     0.588     8.828     8.240    -0.000     0.000     0.552
   7    P   HA     0.000     4.420     4.420    -0.000     0.000     0.216
   7    P   CA     0.000    63.100    63.100    -0.000     0.000     0.800
   7    P   CB     0.000    31.700    31.700    -0.000     0.000     0.726