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 1e5o_1_I DATA FIRST_RESID 2 DATA SEQUENCE MAI 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 2 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 2 M C 0.000 176.300 176.300 -0.000 0.000 1.140 2 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 2 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 3 A N 1.058 123.878 122.820 -0.000 0.000 2.540 3 A HA 0.571 4.891 4.320 -0.000 0.000 0.239 3 A C -0.130 177.454 177.584 -0.000 0.000 1.061 3 A CA 0.156 52.193 52.037 -0.000 0.000 0.758 3 A CB 0.122 19.122 19.000 -0.000 0.000 0.991 3 A HN 0.715 8.865 8.150 -0.000 0.000 0.502 4 I N 0.000 120.570 120.570 -0.000 0.000 2.984 4 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 4 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 4 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 4 I HN 0.000 8.210 8.210 -0.000 0.000 0.494