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_C DATA FIRST_RESID 736 DATA SEQUENCE SHMWDTANNP LYKEA 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 736 S HA 0.000 nan 4.470 nan 0.000 0.327 736 S C 0.000 174.402 174.600 -0.331 0.000 1.055 736 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 736 S CB 0.000 63.293 63.200 0.156 0.000 0.593 737 H N -0.245 118.486 119.070 -0.564 0.000 2.931 737 H HA 0.519 5.076 4.556 0.001 0.000 0.331 737 H C -0.713 174.239 175.328 -0.626 0.000 1.273 737 H CA -0.897 54.638 56.048 -0.854 0.000 1.171 737 H CB 1.244 29.893 29.762 -1.855 0.000 1.898 737 H HN 0.372 nan 8.280 nan 0.000 0.562 738 M N 1.053 120.465 119.600 -0.314 0.000 3.443 738 M HA 0.116 4.597 4.480 0.001 0.000 0.228 738 M C -0.802 175.484 176.300 -0.022 0.000 1.227 738 M CA -0.478 54.748 55.300 -0.123 0.000 1.321 738 M CB -1.954 30.600 32.600 -0.077 0.000 1.134 738 M HN 0.290 nan 8.290 nan 0.000 0.567 739 W N 1.193 122.531 121.300 0.064 0.000 2.391 739 W HA -0.014 4.646 4.660 0.000 0.000 0.339 739 W C 0.680 177.205 176.519 0.010 0.000 1.252 739 W CA -0.025 57.333 57.345 0.021 0.000 1.304 739 W CB 0.252 29.716 29.460 0.008 0.000 1.179 739 W HN 0.297 nan 8.180 nan 0.000 0.567 740 D N 2.107 122.677 120.400 0.283 0.000 2.492 740 D HA 0.100 4.740 4.640 0.001 0.000 0.248 740 D C -0.539 175.830 176.300 0.114 0.000 1.101 740 D CA -0.457 53.635 54.000 0.152 0.000 0.840 740 D CB 1.465 42.326 40.800 0.102 0.000 1.209 740 D HN 0.171 nan 8.370 nan 0.000 0.524 741 T N 1.804 116.402 114.554 0.074 0.000 2.907 741 T HA 0.429 4.780 4.350 0.001 0.000 0.298 741 T C 1.204 175.920 174.700 0.028 0.000 1.017 741 T CA 0.087 62.203 62.100 0.027 0.000 1.118 741 T CB 1.015 69.892 68.868 0.015 0.000 0.948 741 T HN 0.384 nan 8.240 nan 0.000 0.531 742 A N 4.571 127.402 122.820 0.018 0.000 2.016 742 A HA 0.180 4.500 4.320 0.001 0.000 0.217 742 A C 1.060 178.665 177.584 0.036 0.000 1.162 742 A CA 0.839 52.894 52.037 0.031 0.000 0.662 742 A CB -0.729 18.294 19.000 0.038 0.000 0.812 742 A HN 1.117 nan 8.150 nan 0.000 0.450 743 N N -0.195 118.528 118.700 0.037 0.000 2.522 743 N HA -0.151 4.589 4.740 0.001 0.000 0.281 743 N C -1.204 174.335 175.510 0.047 0.000 1.267 743 N CA 0.688 53.760 53.050 0.037 0.000 0.675 743 N CB -1.567 36.935 38.487 0.026 0.000 0.890 743 N HN 0.520 nan 8.380 nan 0.000 0.542 744 N N 2.552 121.302 118.700 0.082 0.000 2.321 744 N HA 0.531 5.271 4.740 0.001 0.000 0.299 744 N C -1.990 173.522 175.510 0.003 0.000 1.048 744 N CA -1.888 51.204 53.050 0.070 0.000 0.836 744 N CB 1.713 40.316 38.487 0.194 0.000 1.269 744 N HN 0.109 nan 8.380 nan 0.000 0.486 745 P HA 0.009 nan 4.420 nan 0.000 0.221 745 P C 1.243 178.434 177.300 -0.181 0.000 1.150 745 P CA 0.571 63.619 63.100 -0.087 0.000 0.800 745 P CB 0.429 32.085 31.700 -0.074 0.000 0.787 746 L N -2.681 118.331 121.223 -0.352 0.000 2.265 746 L HA -0.138 4.203 4.340 0.001 0.000 0.215 746 L C 1.455 177.868 176.870 -0.760 0.000 1.117 746 L CA 1.904 56.358 54.840 -0.645 0.000 0.782 746 L CB -1.172 40.273 42.059 -1.022 0.000 0.914 746 L HN 0.103 nan 8.230 nan 0.000 0.441 747 Y N -2.944 117.331 120.300 -0.041 0.000 2.585 747 Y HA 0.257 4.807 4.550 0.000 0.000 0.272 747 Y C 1.154 177.027 175.900 -0.045 0.000 1.119 747 Y CA -0.969 57.100 58.100 -0.050 0.000 1.255 747 Y CB -0.006 38.412 38.460 -0.071 0.000 1.284 747 Y HN -0.242 nan 8.280 nan 0.000 0.499 748 K N 1.908 122.353 120.400 0.075 0.000 2.202 748 K HA 0.005 4.326 4.320 0.001 0.000 0.264 748 K C 0.511 177.115 176.600 0.007 0.000 1.010 748 K CA -0.100 56.209 56.287 0.037 0.000 0.940 748 K CB 0.618 33.133 32.500 0.026 0.000 0.983 748 K HN 0.288 nan 8.250 nan 0.000 0.475 749 E N 1.333 121.537 120.200 0.006 0.000 2.651 749 E HA 0.043 4.393 4.350 0.001 0.000 0.236 749 E C -0.440 176.155 176.600 -0.008 0.000 1.422 749 E CA -0.313 56.086 56.400 -0.002 0.000 1.534 749 E CB -0.075 29.626 29.700 0.001 0.000 1.381 749 E HN 0.501 nan 8.360 nan 0.000 0.435 750 A N 0.000 122.811 122.820 -0.014 0.000 0.000 750 A HA 0.000 4.320 4.320 0.001 0.000 0.000 750 A CA 0.000 52.027 52.037 -0.017 0.000 0.000 750 A CB 0.000 18.989 19.000 -0.018 0.000 0.000 750 A HN 0.000 nan 8.150 nan 0.000 0.000