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 1uno_1_A

DATA FIRST_RESID 1

DATA SEQUENCE YXYXYXYXK


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    Y   HA     0.000       nan     4.550       nan     0.000     0.201
   1    Y    C     0.000   175.908   175.900     0.013     0.000     1.272
   1    Y   CA     0.000    58.117    58.100     0.028     0.000     1.940
   1    Y   CB     0.000    38.471    38.460     0.017     0.000     1.050
   9    K    N     0.000   120.422   120.400     0.037     0.000     2.780
   9    K   HA     0.000     4.320     4.320     0.001     0.000     0.191
   9    K   CA     0.000    56.307    56.287     0.033     0.000     0.838
   9    K   CB     0.000    32.519    32.500     0.031     0.000     1.064
   9    K   HN     0.000       nan     8.250       nan     0.000     0.543