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 1kdz_1_B

DATA FIRST_RESID 1002

DATA SEQUENCE YL


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

1002    Y   HA     0.000     4.550     4.550    -0.000     0.000     0.201
1002    Y    C     0.000   175.900   175.900    -0.000     0.000     1.272
1002    Y   CA     0.000    58.100    58.100    -0.000     0.000     1.940
1002    Y   CB     0.000    38.460    38.460    -0.000     0.000     1.050
1003    L    N     0.000   121.314   121.223     0.152     0.000     0.000
1003    L   HA     0.000     4.341     4.340     0.002     0.000     0.000
1003    L   CA     0.000    54.892    54.840     0.086     0.000     0.000
1003    L   CB     0.000    42.093    42.059     0.057     0.000     0.000
1003    L   HN     0.000       nan     8.230       nan     0.000     0.000