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 1kqe_1_B

DATA FIRST_RESID 27

DATA SEQUENCE WXWXWXWXVX AXAXVXWXWX WXW


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

  27    W   HA     0.000     4.686     4.660     0.044     0.000     0.303
  27    W    C     0.000   176.548   176.519     0.049     0.000     1.175
  27    W   CA     0.000    57.372    57.345     0.045     0.000     1.226
  27    W   CB     0.000    29.477    29.460     0.029     0.000     1.126
  49    W    N     0.000   121.315   121.300     0.025     0.000     2.388
  49    W   HA     0.000     4.676     4.660     0.026     0.000     0.303
  49    W   CA     0.000    57.361    57.345     0.027     0.000     1.226
  49    W   CB     0.000    29.470    29.460     0.017     0.000     1.126
  49    W   HN     0.000     8.447     8.180     0.445     0.000     0.535