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 2btp_1_Q

DATA FIRST_RESID 2

DATA SEQUENCE RQRXAP


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

   2    R   HA     0.000     4.340     4.340    -0.000     0.000     0.208
   2    R    C     0.000   176.300   176.300    -0.000     0.000     0.893
   2    R   CA     0.000    56.100    56.100    -0.000     0.000     0.921
   2    R   CB     0.000    30.300    30.300    -0.000     0.000     0.687
   3    Q    N     0.064   119.864   119.800    -0.000     0.000     2.417
   3    Q   HA     0.868     5.208     4.340    -0.000     0.000     0.241
   3    Q    C     0.605   176.605   176.000    -0.000     0.000     1.008
   3    Q   CA     0.556    56.359    55.803    -0.000     0.000     0.901
   3    Q   CB     0.408    29.146    28.738    -0.000     0.000     1.259
   3    Q   HN     2.317    10.587     8.270    -0.000     0.000     0.489
   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