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 2p6a_1_E DATA FIRST_RESID 1 DATA SEQUENCE AAAAAAAAAA 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 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 A N -1.736 121.084 122.820 -0.000 0.000 5.305 2 A HA 0.529 4.849 4.320 -0.000 0.000 0.220 2 A C 0.543 178.127 177.584 -0.000 0.000 2.476 2 A CA 1.653 53.690 52.037 -0.000 0.000 0.704 2 A CB -1.756 17.244 19.000 -0.000 0.000 0.806 2 A HN 2.807 10.957 8.150 -0.000 0.000 0.307 3 A N -2.028 120.792 122.820 -0.000 0.000 3.963 3 A HA 1.142 5.462 4.320 -0.000 0.000 0.283 3 A C 0.015 177.599 177.584 -0.000 0.000 1.085 3 A CA 0.909 52.946 52.037 -0.000 0.000 0.591 3 A CB -0.353 18.647 19.000 -0.000 0.000 1.632 3 A HN 2.869 11.020 8.150 -0.000 0.000 0.761 4 A N -1.265 121.555 122.820 -0.000 0.000 1.794 4 A HA 0.678 4.998 4.320 -0.000 0.000 0.248 4 A C 0.006 177.590 177.584 -0.000 0.000 1.467 4 A CA 0.433 52.470 52.037 -0.000 0.000 1.390 4 A CB -0.880 18.120 19.000 -0.000 0.000 1.000 4 A HN 2.491 10.640 8.150 -0.000 0.000 0.703 5 A N 1.224 124.044 122.820 -0.000 0.000 2.587 5 A HA 0.536 4.856 4.320 -0.000 0.000 0.235 5 A C 1.340 178.924 177.584 -0.000 0.000 1.044 5 A CA 0.820 52.857 52.037 -0.000 0.000 0.754 5 A CB -0.207 18.793 19.000 -0.000 0.000 0.968 5 A HN 2.443 10.593 8.150 -0.000 0.000 0.509 6 A N 1.964 124.784 122.820 -0.000 0.000 2.290 6 A HA 0.491 4.811 4.320 -0.000 0.000 0.308 6 A C 0.896 178.480 177.584 -0.000 0.000 1.246 6 A CA 0.917 52.955 52.037 -0.000 0.000 0.929 6 A CB -0.365 18.635 19.000 -0.000 0.000 1.125 6 A HN 2.603 10.753 8.150 -0.000 0.000 0.522 7 A N -3.993 118.827 122.820 -0.000 0.000 2.552 7 A HA 0.755 5.075 4.320 -0.000 0.000 0.288 7 A C 0.490 178.074 177.584 -0.000 0.000 1.193 7 A CA 0.279 52.316 52.037 -0.000 0.000 0.713 7 A CB 0.435 19.436 19.000 -0.000 0.000 1.305 7 A HN 2.011 10.161 8.150 -0.000 0.000 0.424 8 A N -0.894 121.926 122.820 -0.000 0.000 1.963 8 A HA 0.817 5.137 4.320 -0.000 0.000 0.211 8 A C 0.971 178.555 177.584 -0.000 0.000 1.380 8 A CA 1.769 53.806 52.037 -0.000 0.000 0.690 8 A CB -0.360 18.640 19.000 -0.000 0.000 1.060 8 A HN 2.680 10.829 8.150 -0.000 0.000 0.498 9 A N -2.961 119.859 122.820 -0.000 0.000 2.428 9 A HA 0.774 5.094 4.320 -0.000 0.000 0.304 9 A C -0.693 176.891 177.584 -0.000 0.000 1.085 9 A CA 0.197 52.234 52.037 -0.000 0.000 0.605 9 A CB -0.356 18.644 19.000 -0.000 0.000 1.393 9 A HN 2.158 10.308 8.150 -0.000 0.000 0.541 10 A N 0.000 122.820 122.820 -0.000 0.000 2.254 10 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 10 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 10 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 10 A HN 0.000 8.150 8.150 -0.000 0.000 0.486