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 1tmb_1_T

DATA FIRST_RESID 45

DATA SEQUENCE APR


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

  45    A   HA     0.000     4.320     4.320    -0.000     0.000     0.244
  45    A    C     0.000   177.584   177.584    -0.000     0.000     1.274
  45    A   CA     0.000    52.037    52.037    -0.000     0.000     0.836
  45    A   CB     0.000    19.000    19.000    -0.000     0.000     0.831
  46    P   HA     0.469     4.889     4.420    -0.000     0.000     0.266
  46    P    C     0.135   177.435   177.300    -0.000     0.000     1.195
  46    P   CA     0.030    63.130    63.100    -0.000     0.000     0.768
  46    P   CB     0.448    32.148    31.700    -0.000     0.000     0.838
  47    R    N     0.000   120.500   120.500    -0.000     0.000     2.786
  47    R   HA     0.000     4.340     4.340    -0.000     0.000     0.208
  47    R   CA     0.000    56.100    56.100    -0.000     0.000     0.921
  47    R   CB     0.000    30.300    30.300    -0.000     0.000     0.687
  47    R   HN     0.000     8.270     8.270    -0.000     0.000     0.535