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 2aos_1_D

DATA FIRST_RESID 1

DATA SEQUENCE WPW


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    W   HA     0.000       nan     4.660       nan     0.000     0.303
   1    W    C     0.000   176.560   176.519     0.068     0.000     1.175
   1    W   CA     0.000    57.373    57.345     0.047     0.000     1.226
   1    W   CB     0.000    29.480    29.460     0.033     0.000     1.126
   2    P   HA     0.346       nan     4.420       nan     0.000     0.282
   2    P    C    -0.946   176.537   177.300     0.306     0.000     1.286
   2    P   CA     1.084    64.300    63.100     0.194     0.000     0.777
   2    P   CB     0.303    32.085    31.700     0.137     0.000     1.184
   3    W    N     0.000   121.307   121.300     0.012     0.000     2.388
   3    W   HA     0.000     4.659     4.660    -0.001     0.000     0.303
   3    W   CA     0.000    57.349    57.345     0.007     0.000     1.226
   3    W   CB     0.000    29.479    29.460     0.031     0.000     1.126
   3    W   HN     0.000       nan     8.180       nan     0.000     0.535