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 2aoe_1_C DATA FIRST_RESID 301 DATA SEQUENCE RVXFEA 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 301 R HA 0.000 nan 4.340 nan 0.000 0.208 301 R C 0.000 176.318 176.300 0.029 0.000 0.893 301 R CA 0.000 56.112 56.100 0.020 0.000 0.921 301 R CB 0.000 30.310 30.300 0.017 0.000 0.687 305 E N 5.219 124.830 120.200 -0.981 0.000 2.278 305 E HA 0.689 5.039 4.350 0.001 0.000 0.272 305 E C -0.757 175.335 176.600 -0.847 0.000 0.890 305 E CA 0.179 56.106 56.400 -0.788 0.000 0.770 305 E CB 1.961 31.464 29.700 -0.328 0.000 1.212 305 E HN 1.894 nan 8.360 nan 0.000 0.415 306 A N 0.000 122.436 122.820 -0.640 0.000 2.254 306 A HA 0.000 4.320 4.320 0.001 0.000 0.244 306 A CA 0.000 51.860 52.037 -0.295 0.000 0.836 306 A CB 0.000 18.885 19.000 -0.192 0.000 0.831 306 A HN 0.000 nan 8.150 nan 0.000 0.486