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 1nru_1_B DATA FIRST_RESID 1 DATA SEQUENCE VGAXAXVXWX WXWXW 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 V HA 0.000 4.200 4.120 0.133 0.000 0.244 1 V C 0.000 176.171 176.094 0.129 0.000 1.182 1 V CA 0.000 62.370 62.300 0.116 0.000 1.235 1 V CB 0.000 31.880 31.823 0.096 0.000 1.184 2 G N 4.859 113.758 108.800 0.164 0.000 2.334 2 G HA2 0.055 4.118 3.960 0.172 0.000 0.249 2 G HA3 0.055 4.105 3.960 0.150 0.000 0.249 2 G C -2.238 172.808 174.900 0.244 0.000 1.327 2 G CA 0.266 45.473 45.100 0.178 0.000 0.979 2 G HN 0.466 8.865 8.290 0.182 0.000 0.471 15 W N 0.000 121.339 121.300 0.065 0.000 0.000 15 W HA 0.000 4.675 4.660 0.025 0.000 0.000 15 W CA 0.000 57.375 57.345 0.051 0.000 0.000 15 W CB 0.000 29.572 29.460 0.187 0.000 0.000 15 W HN 0.000 8.195 8.180 0.025 0.000 0.000