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 2b6n_1_B

DATA FIRST_RESID 1

DATA SEQUENCE APT


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     0.000
   1    A    C     0.000   177.584   177.584    -0.000     0.000     0.000
   1    A   CA     0.000    52.037    52.037    -0.000     0.000     0.000
   1    A   CB     0.000    19.000    19.000    -0.000     0.000     0.000
   2    P   HA     0.575     4.995     4.420    -0.000     0.000     0.271
   2    P    C    -0.005   177.295   177.300    -0.000     0.000     1.218
   2    P   CA     0.259    63.359    63.100    -0.000     0.000     0.780
   2    P   CB     0.861    32.561    31.700    -0.000     0.000     0.901
   3    T    N     0.000   114.554   114.554    -0.000     0.000     3.816
   3    T   HA     0.000     4.350     4.350    -0.000     0.000     0.228
   3    T   CA     0.000    62.100    62.100    -0.000     0.000     1.349
   3    T   CB     0.000    68.868    68.868    -0.000     0.000     0.612
   3    T   HN     0.000     8.240     8.240    -0.000     0.000     0.658