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 3hdi_1_C DATA FIRST_RESID 4 DATA SEQUENCE AAAAAAAAAA AAAA 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 4 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 4 A C 0.000 177.584 177.584 -0.000 0.000 1.274 4 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 4 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 5 A N -0.949 121.871 122.820 -0.000 0.000 2.435 5 A HA 0.870 5.190 4.320 -0.000 0.000 0.304 5 A C -0.112 177.472 177.584 -0.000 0.000 1.064 5 A CA 0.118 52.154 52.037 -0.000 0.000 0.727 5 A CB 1.479 20.479 19.000 -0.000 0.000 1.284 5 A HN 2.442 10.592 8.150 -0.000 0.000 0.415 6 A N 1.379 124.199 122.820 -0.000 0.000 3.257 6 A HA 0.615 4.935 4.320 -0.000 0.000 0.308 6 A C 0.504 178.088 177.584 -0.000 0.000 1.175 6 A CA 0.344 52.381 52.037 -0.000 0.000 1.018 6 A CB -0.686 18.314 19.000 -0.000 0.000 1.088 6 A HN 1.913 10.063 8.150 -0.000 0.000 0.567 7 A N 0.816 123.636 122.820 -0.000 0.000 2.343 7 A HA 0.661 4.981 4.320 -0.000 0.000 0.305 7 A C 1.117 178.701 177.584 -0.000 0.000 1.308 7 A CA 0.284 52.321 52.037 -0.000 0.000 0.949 7 A CB -0.241 18.759 19.000 -0.000 0.000 1.148 7 A HN 1.204 9.354 8.150 -0.000 0.000 0.545 8 A N 3.143 125.963 122.820 -0.000 0.000 3.289 8 A HA 0.570 4.890 4.320 -0.000 0.000 0.157 8 A C 1.438 179.022 177.584 -0.000 0.000 1.293 8 A CA 1.119 53.156 52.037 -0.000 0.000 0.896 8 A CB -0.860 18.140 19.000 -0.000 0.000 0.998 8 A HN 1.645 9.795 8.150 -0.000 0.000 0.519 9 A N -1.747 121.073 122.820 -0.000 0.000 3.847 9 A HA 0.706 5.026 4.320 -0.000 0.000 0.152 9 A C 0.875 178.459 177.584 -0.000 0.000 1.527 9 A CA 0.164 52.201 52.037 -0.000 0.000 1.022 9 A CB -0.823 18.177 19.000 -0.000 0.000 1.715 9 A HN 1.947 10.098 8.150 -0.000 0.000 0.650 10 A N -0.268 122.552 122.820 -0.000 0.000 2.524 10 A HA 0.502 4.822 4.320 -0.000 0.000 0.250 10 A C 0.719 178.303 177.584 -0.000 0.000 1.078 10 A CA 0.308 52.345 52.037 -0.000 0.000 0.761 10 A CB -1.024 17.976 19.000 -0.000 0.000 1.012 10 A HN 1.960 10.110 8.150 -0.000 0.000 0.500 11 A N 1.991 124.811 122.820 -0.000 0.000 2.483 11 A HA 0.503 4.823 4.320 -0.000 0.000 0.238 11 A C 0.941 178.525 177.584 -0.000 0.000 1.070 11 A CA 0.587 52.624 52.037 -0.000 0.000 0.770 11 A CB 0.052 19.052 19.000 -0.000 0.000 1.008 11 A HN 2.435 10.585 8.150 -0.000 0.000 0.497 12 A N 0.785 123.605 122.820 -0.000 0.000 2.701 12 A HA 0.569 4.889 4.320 -0.000 0.000 0.197 12 A C 0.355 177.939 177.584 -0.000 0.000 1.464 12 A CA 0.703 52.740 52.037 -0.000 0.000 1.393 12 A CB -0.522 18.479 19.000 -0.000 0.000 1.108 12 A HN 2.259 10.409 8.150 -0.000 0.000 0.570 13 A N -0.835 121.985 122.820 -0.000 0.000 2.674 13 A HA 0.752 5.072 4.320 -0.000 0.000 0.274 13 A C 0.942 178.526 177.584 -0.000 0.000 1.065 13 A CA 1.010 53.047 52.037 -0.000 0.000 0.978 13 A CB -0.547 18.453 19.000 -0.000 0.000 1.242 13 A HN 1.737 9.887 8.150 -0.000 0.000 0.583 14 A N -0.122 122.698 122.820 -0.000 0.000 2.256 14 A HA 0.720 5.040 4.320 -0.000 0.000 0.276 14 A C 1.629 179.213 177.584 -0.000 0.000 1.259 14 A CA 0.498 52.535 52.037 -0.000 0.000 0.813 14 A CB -0.311 18.689 19.000 -0.000 0.000 1.200 14 A HN 1.253 9.403 8.150 -0.000 0.000 0.506 15 A N -0.936 121.884 122.820 -0.000 0.000 1.832 15 A HA 0.530 4.850 4.320 -0.000 0.000 0.214 15 A C 1.333 178.917 177.584 -0.000 0.000 1.242 15 A CA 1.687 53.724 52.037 -0.000 0.000 0.603 15 A CB -0.946 18.054 19.000 -0.000 0.000 0.902 15 A HN 1.942 10.092 8.150 -0.000 0.000 0.455 16 A N -1.955 120.865 122.820 -0.000 0.000 2.347 16 A HA 0.770 5.090 4.320 -0.000 0.000 0.301 16 A C 0.421 178.005 177.584 -0.000 0.000 1.163 16 A CA -0.116 51.921 52.037 -0.000 0.000 0.860 16 A CB 0.264 19.264 19.000 -0.000 0.000 1.367 16 A HN 1.440 9.590 8.150 -0.000 0.000 0.461 17 A N 0.000 122.820 122.820 -0.000 0.000 2.254 17 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 17 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 17 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 17 A HN 0.000 8.150 8.150 -0.000 0.000 0.486