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 1nu8_1_D

DATA FIRST_RESID 1

DATA SEQUENCE IPI


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    I   HA     0.000     4.170     4.170    -0.000     0.000     0.288
   1    I    C     0.000   176.117   176.117    -0.000     0.000     1.063
   1    I   CA     0.000    61.300    61.300    -0.000     0.000     1.566
   1    I   CB     0.000    38.000    38.000    -0.000     0.000     1.214
   2    P   HA     0.431     4.851     4.420    -0.000     0.000     0.237
   2    P    C    -0.698   176.602   177.300    -0.000     0.000     1.788
   2    P   CA     0.192    63.292    63.100    -0.000     0.000     1.061
   2    P   CB     0.560    32.260    31.700    -0.000     0.000     1.967
   3    I    N     0.000   120.570   120.570    -0.000     0.000     2.984
   3    I   HA     0.000     4.170     4.170    -0.000     0.000     0.288
   3    I   CA     0.000    61.300    61.300    -0.000     0.000     1.566
   3    I   CB     0.000    38.000    38.000    -0.000     0.000     1.214
   3    I   HN     0.000     8.210     8.210    -0.000     0.000     0.494