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 1ldp_1_P DATA FIRST_RESID 1 DATA SEQUENCE APAAAAAAM 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 P HA 0.554 4.974 4.420 -0.000 0.000 0.271 2 P C 0.388 177.688 177.300 -0.000 0.000 1.233 2 P CA 0.295 63.395 63.100 -0.000 0.000 0.764 2 P CB 1.200 32.900 31.700 -0.000 0.000 0.825 3 A N 2.553 125.373 122.820 -0.000 0.000 2.257 3 A HA 0.705 5.025 4.320 -0.000 0.000 0.289 3 A C 0.047 177.631 177.584 -0.000 0.000 1.095 3 A CA -0.309 51.728 52.037 -0.000 0.000 0.836 3 A CB 0.546 19.546 19.000 -0.000 0.000 1.111 3 A HN 0.631 8.781 8.150 -0.000 0.000 0.497 4 A N -0.408 122.412 122.820 -0.000 0.000 2.306 4 A HA 0.654 4.974 4.320 -0.000 0.000 0.314 4 A C 0.169 177.753 177.584 -0.000 0.000 1.164 4 A CA 0.100 52.137 52.037 -0.000 0.000 0.822 4 A CB 0.525 19.525 19.000 -0.000 0.000 1.130 4 A HN 2.101 10.251 8.150 -0.000 0.000 0.496 5 A N 1.600 124.420 122.820 -0.000 0.000 2.399 5 A HA 0.613 4.933 4.320 -0.000 0.000 0.327 5 A C 0.880 178.464 177.584 -0.000 0.000 1.367 5 A CA 0.156 52.193 52.037 -0.000 0.000 0.842 5 A CB 0.099 19.099 19.000 -0.000 0.000 1.142 5 A HN 1.681 9.831 8.150 -0.000 0.000 0.495 6 A N 2.684 125.504 122.820 -0.000 0.000 1.832 6 A HA 0.427 4.747 4.320 -0.000 0.000 0.214 6 A C 1.661 179.245 177.584 -0.000 0.000 1.204 6 A CA 1.093 53.130 52.037 -0.000 0.000 0.606 6 A CB -0.889 18.111 19.000 -0.000 0.000 0.849 6 A HN 1.913 10.063 8.150 -0.000 0.000 0.445 7 A N 0.591 123.411 122.820 -0.000 0.000 2.524 7 A HA 0.467 4.787 4.320 -0.000 0.000 0.271 7 A C 0.806 178.390 177.584 -0.000 0.000 1.097 7 A CA 0.218 52.255 52.037 -0.000 0.000 0.791 7 A CB -1.272 17.728 19.000 -0.000 0.000 1.028 7 A HN 1.492 9.642 8.150 -0.000 0.000 0.518 8 A N 3.920 126.740 122.820 -0.000 0.000 2.555 8 A HA 0.347 4.667 4.320 -0.000 0.000 0.233 8 A C 0.699 178.283 177.584 -0.000 0.000 1.060 8 A CA 0.588 52.625 52.037 -0.000 0.000 0.759 8 A CB -0.007 18.993 19.000 -0.000 0.000 0.995 8 A HN 1.165 9.315 8.150 -0.000 0.000 0.506 9 M N 0.000 119.600 119.600 -0.000 0.000 2.572 9 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 9 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 9 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 9 M HN 0.000 8.290 8.290 -0.000 0.000 0.411