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 1ltx_1_P

DATA FIRST_RESID 9

DATA SEQUENCE AAAA


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

   9    A   HA     0.000     4.320     4.320    -0.000     0.000     0.244
   9    A    C     0.000   177.584   177.584    -0.000     0.000     1.274
   9    A   CA     0.000    52.037    52.037    -0.000     0.000     0.836
   9    A   CB     0.000    19.000    19.000    -0.000     0.000     0.831
  10    A    N     0.938   123.758   122.820    -0.000     0.000     2.238
  10    A   HA     0.506     4.826     4.320    -0.000     0.000     0.426
  10    A    C     1.407   178.991   177.584    -0.000     0.000     1.299
  10    A   CA     0.511    52.548    52.037    -0.000     0.000     1.251
  10    A   CB    -0.840    18.160    19.000    -0.000     0.000     1.155
  10    A   HN     2.304    10.454     8.150    -0.000     0.000     0.565
  11    A    N    -1.952   120.868   122.820    -0.000     0.000     2.639
  11    A   HA     0.406     4.726     4.320    -0.000     0.000     0.229
  11    A    C     0.848   178.432   177.584    -0.000     0.000     1.062
  11    A   CA     0.611    52.648    52.037    -0.000     0.000     0.761
  11    A   CB    -0.919    18.081    19.000    -0.000     0.000     0.988
  11    A   HN     2.263    10.412     8.150    -0.000     0.000     0.510
  12    A    N     0.000   122.820   122.820    -0.000     0.000     2.254
  12    A   HA     0.000     4.320     4.320    -0.000     0.000     0.244
  12    A   CA     0.000    52.037    52.037    -0.000     0.000     0.836
  12    A   CB     0.000    19.000    19.000    -0.000     0.000     0.831
  12    A   HN     0.000     8.150     8.150    -0.000     0.000     0.486