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 3ebb_1_E

DATA FIRST_RESID 804

DATA SEQUENCE LY


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

 804    L   HA     0.000       nan     4.340       nan     0.000     0.249
 804    L    C     0.000   176.589   176.870    -0.468     0.000     1.165
 804    L   CA     0.000    54.645    54.840    -0.325     0.000     0.813
 804    L   CB     0.000    41.785    42.059    -0.457     0.000     0.961
 805    Y    N     0.000   120.300   120.300    -0.000     0.000     0.000
 805    Y   HA     0.000     4.550     4.550    -0.000     0.000     0.000
 805    Y   CA     0.000    58.100    58.100    -0.000     0.000     0.000
 805    Y   CB     0.000    38.460    38.460    -0.000     0.000     0.000
 805    Y   HN     0.000       nan     8.280       nan     0.000     0.000