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 3kgv_1_Y

DATA FIRST_RESID 800

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DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXX?? ??????XXXX 
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DATA SEQUENCE ?????????? ?????????? ?????????? ?????????


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

 800    ?   HA     0.000  9999.000  9999.000    -0.000     0.000     0.000
 800    ?    C     0.000  9999.000  9999.000    -0.000     0.000     0.000
 800    ?   CA     0.000  9999.000  9999.000    -0.000     0.000     0.000
 800    ?   CB     0.000  9999.000  9999.000    -0.000     0.000     0.000
1088    ?    N     0.000  9999.000  9999.000    -0.000     0.000     0.000
1088    ?   HA     0.000  9999.000  9999.000    -0.000     0.000     0.000
1088    ?   CA     0.000  9999.000  9999.000    -0.000     0.000     0.000
1088    ?   CB     0.000  9999.000  9999.000    -0.000     0.000     0.000
1088    ?   HN     0.000  9999.000  9999.000    -0.000     0.000     0.000