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 1lop_1_B

DATA FIRST_RESID 1

DATA SEQUENCE APA


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     0.618     5.038     4.420    -0.000     0.000     0.271
   2    P    C     0.062   177.362   177.300    -0.000     0.000     1.216
   2    P   CA     0.253    63.353    63.100    -0.000     0.000     0.776
   2    P   CB     1.286    32.986    31.700    -0.000     0.000     0.881
   3    A    N     0.000   122.820   122.820    -0.000     0.000     2.254
   3    A   HA     0.000     4.320     4.320    -0.000     0.000     0.244
   3    A   CA     0.000    52.037    52.037    -0.000     0.000     0.836
   3    A   CB     0.000    19.000    19.000    -0.000     0.000     0.831
   3    A   HN     0.000     8.150     8.150    -0.000     0.000     0.486