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 1qr3_1_I

DATA FIRST_RESID 252

DATA SEQUENCE TXXFXV


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

 252    T   HA     0.000       nan     4.350       nan     0.000     0.228
 252    T    C     0.000   174.622   174.700    -0.131     0.000     1.109
 252    T   CA     0.000    62.052    62.100    -0.079     0.000     1.349
 252    T   CB     0.000    68.827    68.868    -0.068     0.000     0.612
 257    V    N     0.000   119.892   119.914    -0.037     0.000     2.409
 257    V   HA     0.000     4.120     4.120    -0.000     0.000     0.244
 257    V   CA     0.000    62.275    62.300    -0.042     0.000     1.235
 257    V   CB     0.000    31.810    31.823    -0.022     0.000     1.184
 257    V   HN     0.000       nan     8.190       nan     0.000     0.556