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 2jbu_1_C DATA FIRST_RESID 1 DATA SEQUENCE AAAXXAAAAA AA 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 1.099 123.919 122.820 -0.000 0.000 2.301 2 A HA 0.788 5.108 4.320 -0.000 0.000 0.298 2 A C 0.915 178.499 177.584 -0.000 0.000 1.185 2 A CA 0.340 52.377 52.037 -0.000 0.000 0.830 2 A CB 0.072 19.072 19.000 -0.000 0.000 1.112 2 A HN 2.612 10.762 8.150 -0.000 0.000 0.508 7 A N 1.580 124.400 122.820 -0.000 0.000 2.292 7 A HA 0.843 5.163 4.320 -0.000 0.000 0.319 7 A C 0.553 178.137 177.584 -0.000 0.000 1.206 7 A CA 0.132 52.169 52.037 -0.000 0.000 0.835 7 A CB 0.788 19.788 19.000 -0.000 0.000 1.164 7 A HN 2.350 10.500 8.150 -0.000 0.000 0.505 8 A N 2.028 124.848 122.820 -0.000 0.000 2.451 8 A HA 0.586 4.906 4.320 -0.000 0.000 0.266 8 A C 0.740 178.324 177.584 -0.000 0.000 1.119 8 A CA 0.442 52.479 52.037 -0.000 0.000 0.786 8 A CB -0.317 18.683 19.000 -0.000 0.000 1.061 8 A HN 1.876 10.026 8.150 -0.000 0.000 0.503 9 A N 1.952 124.772 122.820 -0.000 0.000 2.247 9 A HA 0.783 5.103 4.320 -0.000 0.000 0.313 9 A C 1.265 178.849 177.584 -0.000 0.000 1.109 9 A CA 0.112 52.149 52.037 -0.000 0.000 0.890 9 A CB 0.310 19.310 19.000 -0.000 0.000 1.239 9 A HN 1.676 9.826 8.150 -0.000 0.000 0.506 10 A N -0.571 122.249 122.820 -0.000 0.000 1.859 10 A HA 0.567 4.887 4.320 -0.000 0.000 0.212 10 A C 1.282 178.866 177.584 -0.000 0.000 1.238 10 A CA 1.331 53.368 52.037 -0.000 0.000 0.613 10 A CB -0.786 18.214 19.000 -0.000 0.000 0.904 10 A HN 1.902 10.052 8.150 -0.000 0.000 0.457 11 A N -0.577 122.243 122.820 -0.000 0.000 2.317 11 A HA 0.699 5.019 4.320 -0.000 0.000 0.327 11 A C 0.632 178.216 177.584 -0.000 0.000 1.178 11 A CA -0.111 51.926 52.037 -0.000 0.000 0.817 11 A CB 0.265 19.265 19.000 -0.000 0.000 1.189 11 A HN 1.497 9.647 8.150 -0.000 0.000 0.489 12 A N 0.000 122.820 122.820 -0.000 0.000 2.254 12 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 12 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 12 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 12 A HN 0.000 8.150 8.150 -0.000 0.000 0.486