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 2j9a_1_D

DATA FIRST_RESID 2

DATA SEQUENCE AXYY


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       nan     4.320       nan     0.000     0.244
   2    A    C     0.000   177.588   177.584     0.006     0.000     1.274
   2    A   CA     0.000    52.015    52.037    -0.037     0.000     0.836
   2    A   CB     0.000    18.971    19.000    -0.049     0.000     0.831
   5    Y    N     0.000   120.245   120.300    -0.092     0.000     2.660
   5    Y   HA     0.000     4.550     4.550     0.000     0.000     0.201
   5    Y   CA     0.000    58.046    58.100    -0.090     0.000     1.940
   5    Y   CB     0.000    38.449    38.460    -0.018     0.000     1.050
   5    Y   HN     0.000       nan     8.280       nan     0.000     0.758