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 3d9m_1_Y

DATA FIRST_RESID 1

DATA SEQUENCE YSP


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

   1    Y   HA     0.000     4.550     4.550    -0.000     0.000     0.201
   1    Y    C     0.000   175.900   175.900    -0.000     0.000     1.272
   1    Y   CA     0.000    58.100    58.100    -0.000     0.000     1.940
   1    Y   CB     0.000    38.460    38.460    -0.000     0.000     1.050
   2    S    N     6.616   121.879   115.700    -0.729     0.000     2.536
   2    S   HA     0.782     5.252     4.470    -0.000     0.000     0.287
   2    S    C    -2.708   171.346   174.600    -0.910     0.000     1.101
   2    S   CA    -1.316    56.542    58.200    -0.570     0.000     0.950
   2    S   CB     1.325    64.356    63.200    -0.281     0.000     1.056
   2    S   HN     0.601       nan     8.310       nan     0.000     0.481
   3    P   HA     0.000       nan     4.420       nan     0.000     0.216
   3    P   CA     0.000    62.970    63.100    -0.216     0.000     0.800
   3    P   CB     0.000    31.677    31.700    -0.038     0.000     0.726