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 1miz_1_A DATA FIRST_RESID 735 DATA SEQUENCE GSHAWDTAN 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 735 G HA2 0.000 nan 3.960 nan 0.000 0.244 735 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 735 G C 0.000 174.657 174.900 -0.405 0.000 0.946 735 G CA 0.000 44.949 45.100 -0.252 0.000 0.502 736 S N -0.190 115.086 115.700 -0.707 0.000 2.769 736 S HA -0.244 4.224 4.470 -0.004 0.000 0.264 736 S C 1.464 175.452 174.600 -1.020 0.000 1.288 736 S CA 1.903 59.553 58.200 -0.918 0.000 1.378 736 S CB -0.908 61.994 63.200 -0.497 0.000 1.702 736 S HN 0.833 nan 8.310 nan 0.000 0.656 737 H N -0.398 118.300 119.070 -0.621 0.000 2.317 737 H HA 0.468 5.022 4.556 -0.004 0.000 0.291 737 H C 1.584 176.727 175.328 -0.308 0.000 0.999 737 H CA 0.785 56.642 56.048 -0.320 0.000 1.336 737 H CB -0.675 29.011 29.762 -0.127 0.000 1.485 737 H HN 0.392 nan 8.280 nan 0.000 0.597 738 A N 1.954 124.699 122.820 -0.125 0.000 3.046 738 A HA 0.073 4.391 4.320 -0.004 0.000 0.259 738 A C -0.495 177.049 177.584 -0.066 0.000 1.843 738 A CA -0.315 51.692 52.037 -0.050 0.000 1.451 738 A CB -1.823 17.153 19.000 -0.041 0.000 1.025 738 A HN 0.253 nan 8.150 nan 0.000 0.625 739 W N 0.389 121.713 121.300 0.040 0.000 2.160 739 W HA 0.317 4.977 4.660 0.000 0.000 0.352 739 W C 0.110 176.639 176.519 0.016 0.000 1.288 739 W CA 0.343 57.701 57.345 0.021 0.000 1.279 739 W CB 0.483 29.953 29.460 0.017 0.000 1.181 739 W HN 0.403 nan 8.180 nan 0.000 0.593 740 D N -0.442 120.154 120.400 0.326 0.000 2.732 740 D HA 0.517 5.155 4.640 -0.004 0.000 0.229 740 D C -0.572 175.825 176.300 0.163 0.000 1.152 740 D CA -0.387 53.721 54.000 0.180 0.000 0.854 740 D CB 1.939 42.808 40.800 0.115 0.000 1.590 740 D HN 0.273 nan 8.370 nan 0.000 0.468 741 T N -2.711 111.901 114.554 0.096 0.000 2.843 741 T HA 0.687 5.035 4.350 -0.004 0.000 0.302 741 T C 0.395 175.118 174.700 0.039 0.000 1.232 741 T CA -0.564 61.571 62.100 0.058 0.000 1.009 741 T CB 1.589 70.474 68.868 0.028 0.000 1.254 741 T HN 0.155 nan 8.240 nan 0.000 0.504 742 A N 1.325 124.160 122.820 0.026 0.000 1.984 742 A HA 0.292 4.610 4.320 -0.004 0.000 0.214 742 A C 0.913 178.504 177.584 0.012 0.000 1.173 742 A CA 0.264 52.312 52.037 0.019 0.000 0.673 742 A CB -0.804 18.205 19.000 0.014 0.000 0.830 742 A HN 0.855 nan 8.150 nan 0.000 0.453 743 N N 0.000 118.704 118.700 0.006 0.000 1.763 743 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 743 N CA 0.000 53.050 53.050 0.000 0.000 0.885 743 N CB 0.000 38.481 38.487 -0.009 0.000 1.341 743 N HN 0.000 nan 8.380 nan 0.000 0.667