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 1tkq_1_A

DATA FIRST_RESID 2

DATA SEQUENCE AXVXWXWXWX W


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

   2    A   HA     0.000     4.451     4.320     0.219     0.000     0.244
   2    A    C     0.000   177.658   177.584     0.123     0.000     1.274
   2    A   CA     0.000    52.133    52.037     0.160     0.000     0.836
   2    A   CB     0.000    19.076    19.000     0.127     0.000     0.831
  12    W    N     0.000   121.361   121.300     0.101     0.000     0.000
  12    W   HA     0.000     4.591     4.660    -0.115     0.000     0.000
  12    W   CA     0.000    57.277    57.345    -0.114     0.000     0.000
  12    W   CB     0.000    29.151    29.460    -0.515     0.000     0.000
  12    W   HN     0.000     8.495     8.180     0.525     0.000     0.000