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 1rhq_1_C

DATA FIRST_RESID 553

DATA SEQUENCE VD


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

 553    V   HA     0.000     4.120     4.120    -0.000     0.000     0.244
 553    V    C     0.000   176.094   176.094    -0.000     0.000     1.182
 553    V   CA     0.000    62.300    62.300    -0.000     0.000     1.235
 553    V   CB     0.000    31.823    31.823    -0.000     0.000     1.184
 554    D    N     0.000   120.400   120.400    -0.000     0.000     0.000
 554    D   HA     0.000     4.640     4.640    -0.000     0.000     0.000
 554    D   CA     0.000    54.000    54.000    -0.000     0.000     0.000
 554    D   CB     0.000    40.800    40.800    -0.000     0.000     0.000
 554    D   HN     0.000     8.370     8.370    -0.000     0.000     0.000