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 1een_1_B

DATA FIRST_RESID 1

DATA SEQUENCE ADXXLIP


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    A   HA     0.000     4.320     4.320    -0.000     0.000     0.244
   1    A    C     0.000   177.584   177.584    -0.000     0.000     1.274
   1    A   CA     0.000    52.037    52.037    -0.000     0.000     0.836
   1    A   CB     0.000    19.000    19.000    -0.000     0.000     0.831
   6    I    N     4.264   124.834   120.570    -0.000     0.000     2.315
   6    I   HA     0.408     4.578     4.170    -0.000     0.000     0.291
   6    I    C    -0.985   175.132   176.117    -0.000     0.000     1.006
   6    I   CA    -1.075    60.225    61.300    -0.000     0.000     1.265
   6    I   CB     0.548    38.547    38.000    -0.000     0.000     1.387
   6    I   HN     0.473     8.683     8.210    -0.000     0.000     0.475
   7    P   HA     0.000     4.420     4.420    -0.000     0.000     0.216
   7    P   CA     0.000    63.100    63.100    -0.000     0.000     0.800
   7    P   CB     0.000    31.700    31.700    -0.000     0.000     0.726