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 2bgn_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MWPVDP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.867 176.300 -0.721 0.000 1.140 1 M CA 0.000 55.084 55.300 -0.360 0.000 0.988 1 M CB 0.000 32.397 32.600 -0.339 0.000 1.302 2 W N 3.855 125.155 121.300 -0.000 0.000 3.137 2 W HA 0.758 5.418 4.660 -0.000 0.000 0.324 2 W C -2.246 174.273 176.519 -0.000 0.000 1.253 2 W CA -0.900 56.444 57.345 -0.000 0.000 1.183 2 W CB 0.359 29.819 29.460 -0.000 0.000 1.424 2 W HN 0.522 nan 8.180 nan 0.000 0.566 3 P HA 0.249 nan 4.420 nan 0.000 0.276 3 P C -0.178 177.188 177.300 0.110 0.000 1.230 3 P CA -0.194 62.983 63.100 0.129 0.000 0.776 3 P CB 0.475 32.236 31.700 0.102 0.000 0.888 4 V N 0.698 120.657 119.914 0.076 0.000 3.182 4 V HA -0.125 3.995 4.120 0.000 0.000 0.271 4 V C 0.261 176.380 176.094 0.041 0.000 1.563 4 V CA 0.371 62.702 62.300 0.051 0.000 1.521 4 V CB -1.126 30.720 31.823 0.037 0.000 0.820 4 V HN 0.924 nan 8.190 nan 0.000 0.434 5 D N 4.291 124.710 120.400 0.031 0.000 2.714 5 D HA 0.745 5.385 4.640 0.000 0.000 0.278 5 D C -1.606 174.700 176.300 0.011 0.000 1.102 5 D CA -1.082 52.929 54.000 0.020 0.000 1.108 5 D CB 0.671 41.479 40.800 0.014 0.000 1.444 5 D HN 0.594 nan 8.370 nan 0.000 0.568 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P CA 0.000 63.101 63.100 0.001 0.000 0.800 6 P CB 0.000 31.699 31.700 -0.002 0.000 0.726