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 1jo4_1_B DATA FIRST_RESID 1 DATA SEQUENCE VGAXAXVXWX YXWXW 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 4.192 4.120 0.120 0.000 0.244 1 V C 0.000 176.161 176.094 0.111 0.000 1.182 1 V CA 0.000 62.362 62.300 0.103 0.000 1.235 1 V CB 0.000 31.870 31.823 0.079 0.000 1.184 2 G N 6.749 115.634 108.800 0.142 0.000 2.893 2 G HA2 -0.055 3.993 3.960 0.148 0.000 0.160 2 G HA3 -0.055 3.978 3.960 0.121 0.000 0.160 2 G C -2.032 172.990 174.900 0.203 0.000 2.432 2 G CA 0.935 46.125 45.100 0.150 0.000 1.388 2 G HN 0.681 9.069 8.290 0.163 0.000 0.415 15 W N 0.000 121.334 121.300 0.056 0.000 0.000 15 W HA 0.000 4.671 4.660 0.019 0.000 0.000 15 W CA 0.000 57.368 57.345 0.039 0.000 0.000 15 W CB 0.000 29.555 29.460 0.158 0.000 0.000 15 W HN 0.000 8.343 8.180 0.272 0.000 0.000