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 1w7q_1_A

DATA FIRST_RESID 3

DATA SEQUENCE VXXXXXVXXF D


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

   3    V   HA     0.000       nan     4.120       nan     0.000     0.244
   3    V    C     0.000   176.103   176.094     0.014     0.000     1.182
   3    V   CA     0.000    62.312    62.300     0.019     0.000     1.235
   3    V   CB     0.000    31.834    31.823     0.019     0.000     1.184
  13    D    N     0.000   120.516   120.400     0.193     0.000     0.000
  13    D   HA     0.000     4.640     4.640    -0.000     0.000     0.000
  13    D   CA     0.000    54.054    54.000     0.090     0.000     0.000
  13    D   CB     0.000    40.812    40.800     0.021     0.000     0.000
  13    D   HN     0.000       nan     8.370       nan     0.000     0.000