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 1mk9_1_G DATA FIRST_RESID 737 DATA SEQUENCE HMWDTANNPL YKEA 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 737 H HA 0.000 nan 4.556 nan 0.000 0.296 737 H C 0.000 174.952 175.328 -0.626 0.000 0.993 737 H CA 0.000 55.652 56.048 -0.660 0.000 1.023 737 H CB 0.000 28.961 29.762 -1.335 0.000 1.292 738 M N 2.680 122.117 119.600 -0.271 0.000 3.759 738 M HA 0.023 4.503 4.480 0.000 0.000 0.190 738 M C -0.114 176.154 176.300 -0.053 0.000 1.478 738 M CA 0.078 55.306 55.300 -0.121 0.000 1.691 738 M CB -1.360 31.199 32.600 -0.069 0.000 1.113 738 M HN 0.351 nan 8.290 nan 0.000 0.542 739 W N 0.782 122.112 121.300 0.050 0.000 2.456 739 W HA -0.103 4.557 4.660 0.000 0.000 0.343 739 W C 0.564 177.084 176.519 0.001 0.000 1.211 739 W CA 0.001 57.348 57.345 0.004 0.000 1.353 739 W CB 0.176 29.630 29.460 -0.011 0.000 1.189 739 W HN 0.342 nan 8.180 nan 0.000 0.587 740 D N 1.358 121.954 120.400 0.327 0.000 2.479 740 D HA 0.104 4.744 4.640 0.000 0.000 0.246 740 D C -0.542 175.831 176.300 0.121 0.000 1.336 740 D CA -0.443 53.657 54.000 0.167 0.000 0.967 740 D CB 1.010 41.881 40.800 0.119 0.000 1.275 740 D HN 0.126 nan 8.370 nan 0.000 0.577 741 T N 1.662 116.259 114.554 0.073 0.000 2.900 741 T HA 0.446 4.796 4.350 0.000 0.000 0.307 741 T C 1.178 175.894 174.700 0.028 0.000 1.065 741 T CA 0.285 62.398 62.100 0.022 0.000 1.105 741 T CB 0.972 69.847 68.868 0.011 0.000 0.979 741 T HN 0.388 nan 8.240 nan 0.000 0.544 742 A N 3.808 126.641 122.820 0.022 0.000 2.238 742 A HA 0.251 4.571 4.320 0.000 0.000 0.210 742 A C 1.017 178.624 177.584 0.038 0.000 1.179 742 A CA 0.607 52.666 52.037 0.036 0.000 0.827 742 A CB -0.775 18.255 19.000 0.050 0.000 0.856 742 A HN 1.092 nan 8.150 nan 0.000 0.488 743 N N 0.373 119.095 118.700 0.036 0.000 2.671 743 N HA -0.172 4.568 4.740 0.000 0.000 0.261 743 N C -0.825 174.706 175.510 0.035 0.000 1.053 743 N CA 0.680 53.749 53.050 0.032 0.000 0.732 743 N CB -1.611 36.889 38.487 0.021 0.000 0.887 743 N HN 0.523 nan 8.380 nan 0.000 0.546 744 N N 0.579 119.319 118.700 0.067 0.000 2.498 744 N HA 0.350 5.090 4.740 0.000 0.000 0.287 744 N C -1.680 173.813 175.510 -0.028 0.000 1.097 744 N CA -1.875 51.198 53.050 0.039 0.000 0.973 744 N CB 1.318 39.887 38.487 0.137 0.000 1.153 744 N HN 0.109 nan 8.380 nan 0.000 0.472 745 P HA -0.016 nan 4.420 nan 0.000 0.219 745 P C 1.418 178.602 177.300 -0.194 0.000 1.150 745 P CA 0.413 63.453 63.100 -0.101 0.000 0.814 745 P CB 0.393 32.040 31.700 -0.089 0.000 0.787 746 L N -2.180 118.824 121.223 -0.365 0.000 2.261 746 L HA -0.156 4.184 4.340 0.000 0.000 0.216 746 L C 1.335 177.727 176.870 -0.796 0.000 1.114 746 L CA 1.967 56.401 54.840 -0.675 0.000 0.777 746 L CB -1.270 40.152 42.059 -1.062 0.000 0.910 746 L HN 0.104 nan 8.230 nan 0.000 0.440 747 Y N -3.298 116.975 120.300 -0.044 0.000 2.425 747 Y HA 0.253 4.803 4.550 0.000 0.000 0.261 747 Y C 1.168 177.038 175.900 -0.050 0.000 1.084 747 Y CA -1.059 57.008 58.100 -0.054 0.000 1.248 747 Y CB 0.040 38.455 38.460 -0.076 0.000 1.270 747 Y HN -0.223 nan 8.280 nan 0.000 0.524 748 K N 1.198 121.636 120.400 0.064 0.000 2.107 748 K HA 0.062 4.383 4.320 0.000 0.000 0.251 748 K C 0.653 177.256 176.600 0.005 0.000 1.012 748 K CA -0.231 56.074 56.287 0.031 0.000 0.920 748 K CB 0.928 33.438 32.500 0.017 0.000 1.033 748 K HN 0.099 nan 8.250 nan 0.000 0.478 749 E N 0.822 121.024 120.200 0.004 0.000 2.527 749 E HA -0.066 4.284 4.350 0.000 0.000 0.204 749 E C 0.082 176.675 176.600 -0.011 0.000 1.132 749 E CA 0.054 56.452 56.400 -0.003 0.000 0.905 749 E CB -0.111 29.589 29.700 -0.000 0.000 0.875 749 E HN 0.560 nan 8.360 nan 0.000 0.548 750 A N 0.000 122.809 122.820 -0.018 0.000 2.254 750 A HA 0.000 4.320 4.320 0.000 0.000 0.244 750 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 750 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 750 A HN 0.000 nan 8.150 nan 0.000 0.486