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 2wrq_1_Y

DATA FIRST_RESID 1

DATA SEQUENCE ?????????? ?????XX??X ?????????? ??????X??? ?????X???? 
DATA SEQUENCE ???XX????? ?????????? ??????T


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    ?   HA     0.000  9999.000  9999.000    -0.000     0.000     0.000
   1    ?    C     0.000  9999.000  9999.000    -0.000     0.000     0.000
   1    ?   CA     0.000  9999.000  9999.000    -0.000     0.000     0.000
   1    ?   CB     0.000  9999.000  9999.000    -0.000     0.000     0.000
  77    T    N     0.000   114.554   114.554    -0.000     0.000     0.000
  77    T   HA     0.000     4.350     4.350    -0.000     0.000     0.000
  77    T   CA     0.000    62.100    62.100    -0.000     0.000     0.000
  77    T   CB     0.000    68.868    68.868    -0.000     0.000     0.000
  77    T   HN     0.000     8.240     8.240    -0.000     0.000     0.000