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 1mcs_1_P

DATA FIRST_RESID 1

DATA SEQUENCE QXH


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    Q   HA     0.000       nan     4.340       nan     0.000     0.000
   1    Q    C     0.000   175.779   176.000    -0.368     0.000     0.000
   1    Q   CA     0.000    55.712    55.803    -0.151     0.000     0.000
   1    Q   CB     0.000    28.713    28.738    -0.042     0.000     0.000
   3    H    N     0.000   119.070   119.070    -0.000     0.000     2.539
   3    H   HA     0.000     4.556     4.556    -0.000     0.000     0.296
   3    H   CA     0.000    56.048    56.048    -0.000     0.000     1.023
   3    H   CB     0.000    29.762    29.762    -0.000     0.000     1.292
   3    H   HN     0.000       nan     8.280       nan     0.000     0.496