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 3dcr_1_I

DATA FIRST_RESID 1

DATA SEQUENCE TIXQ


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    T   HA     0.000     4.350     4.350    -0.000     0.000     0.228
   1    T    C     0.000   174.700   174.700    -0.000     0.000     1.109
   1    T   CA     0.000    62.100    62.100    -0.000     0.000     1.349
   1    T   CB     0.000    68.868    68.868    -0.000     0.000     0.612
   4    Q    N     0.000   119.800   119.800    -0.000     0.000     2.315
   4    Q   HA     0.000     4.340     4.340    -0.000     0.000     0.214
   4    Q   CA     0.000    55.803    55.803    -0.000     0.000     1.022
   4    Q   CB     0.000    28.738    28.738    -0.000     0.000     1.108
   4    Q   HN     0.000     8.270     8.270    -0.000     0.000     0.481