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 488d_1_D

DATA FIRST_RESID 11

DATA SEQUENCE ?????XXXXX XXXXXXXXXX ????XXXXXX XXXXXXXXXX XXXXXXXXXX 
DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX 
DATA SEQUENCE ????XXXXX? XXXXXXXXX? XXXXXXXXX? XXXXXXXXXX ????XXXXXX 
DATA SEQUENCE ????XXXXX?


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

  11    ?   HA     0.000  9999.000  9999.000    -0.000     0.000     0.000
  11    ?    C     0.000  9999.000  9999.000    -0.000     0.000     0.000
  11    ?   CA     0.000  9999.000  9999.000    -0.000     0.000     0.000
  11    ?   CB     0.000  9999.000  9999.000    -0.000     0.000     0.000
 170    ?    N     0.000  9999.000  9999.000    -0.000     0.000     0.000
 170    ?   HA     0.000  9999.000  9999.000    -0.000     0.000     0.000
 170    ?   CA     0.000  9999.000  9999.000    -0.000     0.000     0.000
 170    ?   CB     0.000  9999.000  9999.000    -0.000     0.000     0.000
 170    ?   HN     0.000  9999.000  9999.000    -0.000     0.000     0.000