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 2wjg_1_C DATA FIRST_RESID 9 DATA SEQUENCE AAAAAAA 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 9 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 9 A C 0.000 177.584 177.584 -0.000 0.000 1.274 9 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 9 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 10 A N 0.553 123.373 122.820 -0.000 0.000 2.208 10 A HA 0.550 4.870 4.320 -0.000 0.000 0.209 10 A C 2.109 179.693 177.584 -0.000 0.000 1.161 10 A CA 1.664 53.701 52.037 -0.000 0.000 0.782 10 A CB -0.702 18.297 19.000 -0.000 0.000 0.816 10 A HN 1.543 9.693 8.150 -0.000 0.000 0.477 11 A N 0.635 123.455 122.820 -0.000 0.000 1.842 11 A HA 0.043 4.363 4.320 -0.000 0.000 0.217 11 A C 2.517 180.101 177.584 -0.000 0.000 1.206 11 A CA 2.464 54.501 52.037 -0.000 0.000 0.630 11 A CB -1.284 17.716 19.000 -0.000 0.000 0.839 11 A HN 1.032 9.182 8.150 -0.000 0.000 0.447 12 A N -0.452 122.368 122.820 -0.000 0.000 1.832 12 A HA 0.304 4.624 4.320 -0.000 0.000 0.214 12 A C 2.175 179.759 177.584 -0.000 0.000 1.200 12 A CA 1.814 53.851 52.037 -0.000 0.000 0.610 12 A CB -1.242 17.758 19.000 -0.000 0.000 0.842 12 A HN 1.396 9.546 8.150 -0.000 0.000 0.444 13 A N -0.993 121.827 122.820 -0.000 0.000 2.190 13 A HA 0.478 4.798 4.320 -0.000 0.000 0.226 13 A C 0.842 178.426 177.584 -0.000 0.000 1.402 13 A CA 0.924 52.961 52.037 -0.000 0.000 1.288 13 A CB -1.263 17.737 19.000 -0.000 0.000 0.833 13 A HN 1.439 9.589 8.150 -0.000 0.000 0.564 14 A N -1.199 121.621 122.820 -0.000 0.000 2.602 14 A HA 0.654 4.974 4.320 -0.000 0.000 0.238 14 A C 0.569 178.153 177.584 -0.000 0.000 0.863 14 A CA 0.463 52.500 52.037 -0.000 0.000 1.148 14 A CB -0.658 18.342 19.000 -0.000 0.000 1.227 14 A HN 1.131 9.281 8.150 -0.000 0.000 0.460 15 A N 0.000 122.820 122.820 -0.000 0.000 2.254 15 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 15 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 15 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 15 A HN 0.000 8.150 8.150 -0.000 0.000 0.486