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 2k17_1_A DATA FIRST_RESID 850 DATA SEQUENCE GSHMAMAYVI RDEWGNQIWI CPGCNKPDDG SPMIGCDDCD DWYHWPCVGI DATA SEQUENCE MAAPPEEMQW FCPKCANKIK KDKKH 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 850 G HA2 0.000 nan 3.960 nan 0.000 0.000 850 G HA3 0.000 3.769 3.960 -0.318 0.000 0.000 850 G C 0.000 174.770 174.900 -0.216 0.000 0.000 850 G CA 0.000 45.000 45.100 -0.166 0.000 0.000 851 S N 0.439 116.103 115.700 -0.059 0.000 2.489 851 S HA -0.084 4.344 4.470 -0.070 0.000 0.228 851 S C -0.257 174.323 174.600 -0.032 0.000 0.995 851 S CA 0.737 58.913 58.200 -0.040 0.000 0.934 851 S CB 0.171 63.377 63.200 0.012 0.000 0.771 851 S HN 0.133 8.468 8.310 0.040 0.000 0.522 852 H N 0.293 119.354 119.070 -0.016 0.000 3.289 852 H HA 0.021 4.567 4.556 -0.016 0.000 0.248 852 H C -1.064 174.251 175.328 -0.022 0.000 1.175 852 H CA 0.550 56.589 56.048 -0.016 0.000 1.496 852 H CB -1.240 28.517 29.762 -0.008 0.000 1.571 852 H HN -0.161 8.085 8.280 0.020 0.046 0.495 853 M N 4.784 124.374 119.600 -0.017 0.000 2.893 853 M HA 0.163 4.600 4.480 -0.072 0.000 0.201 853 M C -0.550 175.734 176.300 -0.026 0.000 1.926 853 M CA 0.458 55.725 55.300 -0.054 0.000 1.302 853 M CB 2.137 34.687 32.600 -0.083 0.000 1.249 853 M HN -0.185 8.112 8.290 0.012 0.000 0.599 854 A N -0.625 122.174 122.820 -0.035 0.000 1.897 854 A HA 0.165 4.481 4.320 -0.007 0.000 0.285 854 A C -1.393 176.158 177.584 -0.056 0.000 1.261 854 A CA 0.197 52.212 52.037 -0.037 0.000 0.936 854 A CB 0.648 19.609 19.000 -0.066 0.000 1.240 854 A HN -0.310 7.815 8.150 -0.043 0.000 0.434 855 M N 3.397 122.974 119.600 -0.038 0.000 3.213 855 M HA 0.113 4.533 4.480 -0.100 0.000 0.275 855 M C -1.599 174.659 176.300 -0.070 0.000 1.424 855 M CA -1.479 53.783 55.300 -0.065 0.000 1.561 855 M CB -2.260 30.317 32.600 -0.039 0.000 1.109 855 M HN 0.143 8.426 8.290 -0.011 0.000 0.552 856 A N 4.809 127.558 122.820 -0.119 0.000 2.467 856 A HA 0.194 4.448 4.320 -0.110 0.000 0.301 856 A C -1.856 175.614 177.584 -0.190 0.000 1.126 856 A CA -0.408 51.573 52.037 -0.093 0.000 0.632 856 A CB 1.593 20.627 19.000 0.057 0.000 1.331 856 A HN -0.327 7.693 8.150 -0.147 0.041 0.482 857 Y N 0.599 120.922 120.300 0.038 0.000 2.830 857 Y HA 0.026 4.577 4.550 0.001 0.000 0.371 857 Y C -1.543 174.374 175.900 0.027 0.000 1.246 857 Y CA 0.907 59.022 58.100 0.026 0.000 1.890 857 Y CB -1.488 36.979 38.460 0.011 0.000 1.995 857 Y HN 0.373 8.820 8.280 0.278 0.000 0.430 858 V N 1.040 120.952 119.914 -0.003 0.000 2.851 858 V HA 0.721 4.852 4.120 -0.266 -0.171 0.307 858 V C -1.444 174.530 176.094 -0.200 0.000 1.129 858 V CA -1.305 60.876 62.300 -0.199 0.000 0.932 858 V CB 3.929 35.570 31.823 -0.303 0.000 1.024 858 V HN -0.313 7.755 8.190 -0.058 0.086 0.426 859 I N -0.825 119.600 120.570 -0.241 0.000 3.264 859 I HA 0.559 4.630 4.170 -0.166 0.000 0.315 859 I C -2.752 173.230 176.117 -0.225 0.000 1.154 859 I CA -2.268 58.920 61.300 -0.186 0.000 0.962 859 I CB 3.910 41.837 38.000 -0.122 0.000 1.265 859 I HN 0.977 8.893 8.210 -0.308 0.108 0.463 860 R N -0.518 119.880 120.500 -0.170 0.000 2.664 860 R HA 0.964 5.421 4.340 -0.195 -0.235 0.286 860 R C -0.636 175.587 176.300 -0.129 0.000 0.967 860 R CA -1.575 54.431 56.100 -0.157 0.000 0.933 860 R CB 2.502 32.728 30.300 -0.125 0.000 1.146 860 R HN 0.075 8.260 8.270 -0.141 0.000 0.468 861 D N 1.753 122.083 120.400 -0.117 0.000 2.478 861 D HA 0.050 4.603 4.640 -0.146 0.000 0.269 861 D C 0.524 176.721 176.300 -0.171 0.000 1.232 861 D CA -1.003 52.913 54.000 -0.140 0.000 1.059 861 D CB 1.636 42.360 40.800 -0.127 0.000 1.104 861 D HN 0.230 8.538 8.370 -0.103 0.000 0.566 862 E N -3.296 116.716 120.200 -0.313 0.000 2.204 862 E HA -0.257 3.948 4.350 -0.241 0.000 0.195 862 E C -0.086 176.363 176.600 -0.252 0.000 0.990 862 E CA 1.700 57.871 56.400 -0.382 0.000 0.821 862 E CB -0.563 28.762 29.700 -0.625 0.000 0.750 862 E HN 0.417 8.553 8.360 -0.373 0.000 0.477 863 W N -1.864 119.414 121.300 -0.037 0.000 2.523 863 W HA -0.133 4.510 4.660 -0.029 0.000 0.278 863 W C 1.086 177.581 176.519 -0.039 0.000 1.236 863 W CA -0.466 56.859 57.345 -0.033 0.000 1.306 863 W CB 1.197 30.639 29.460 -0.029 0.000 1.101 863 W HN -0.647 7.716 8.180 -0.320 -0.375 0.577 864 G N -3.698 105.187 108.800 0.142 0.000 2.147 864 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.128 864 G HA3 -0.316 3.683 3.960 0.066 0.000 0.128 864 G C -1.279 173.632 174.900 0.018 0.000 1.026 864 G CA -0.711 44.419 45.100 0.051 0.000 0.693 864 G HN -0.267 8.316 8.290 0.096 -0.235 0.499 865 N N 0.652 119.366 118.700 0.023 0.000 2.524 865 N HA 0.079 4.810 4.740 -0.015 0.000 0.283 865 N C -0.716 174.707 175.510 -0.145 0.000 1.142 865 N CA -0.107 52.931 53.050 -0.021 0.000 0.984 865 N CB 1.428 39.937 38.487 0.037 0.000 1.155 865 N HN 0.335 9.227 8.380 0.058 -0.477 0.467 866 Q N 0.842 120.477 119.800 -0.276 0.000 2.296 866 Q HA 0.256 4.469 4.340 -0.503 -0.175 0.262 866 Q C -0.417 175.185 176.000 -0.664 0.000 0.981 866 Q CA 0.572 55.993 55.803 -0.637 0.000 0.905 866 Q CB 0.740 28.813 28.738 -1.108 0.000 1.186 866 Q HN 0.325 8.477 8.270 -0.198 0.000 0.399 867 I N 4.291 124.556 120.570 -0.509 0.000 2.355 867 I HA 0.197 4.325 4.170 -0.071 0.000 0.288 867 I C -1.004 174.952 176.117 -0.268 0.000 0.999 867 I CA -2.966 58.191 61.300 -0.238 0.000 1.163 867 I CB 0.439 38.375 38.000 -0.108 0.000 1.316 867 I HN 1.060 8.873 8.210 -0.468 0.116 0.454 868 W N 6.294 127.550 121.300 -0.074 0.000 2.316 868 W HA 0.131 4.898 4.660 0.005 -0.104 0.321 868 W C -0.844 175.665 176.519 -0.017 0.000 1.203 868 W CA -0.287 57.034 57.345 -0.039 0.000 1.214 868 W CB 1.791 31.201 29.460 -0.084 0.000 1.169 868 W HN 0.488 8.914 8.180 0.410 0.000 0.561 869 I N 0.132 120.835 120.570 0.223 0.000 2.377 869 I HA 0.136 4.476 4.170 0.114 -0.102 0.293 869 I C -1.140 174.989 176.117 0.020 0.000 0.987 869 I CA -3.036 58.356 61.300 0.154 0.000 1.185 869 I CB 0.212 38.373 38.000 0.268 0.000 1.341 869 I HN 0.365 8.625 8.210 0.273 0.114 0.455 870 C N 8.123 127.338 119.300 -0.142 0.000 2.555 870 C HA 0.527 4.955 4.460 -0.420 -0.221 0.385 870 C C -1.073 173.656 174.990 -0.435 0.000 1.296 870 C CA -3.087 55.732 59.018 -0.330 0.000 1.757 870 C CB 0.563 28.119 27.740 -0.307 0.000 2.445 870 C HN 0.468 8.659 8.230 -0.065 0.000 0.571 871 P HA 0.007 3.492 4.420 -1.558 0.000 0.234 871 P C -0.435 176.692 177.300 -0.289 0.000 1.167 871 P CA 1.221 63.712 63.100 -1.015 0.000 0.763 871 P CB 0.020 31.106 31.700 -1.022 0.000 0.835 872 G N -1.775 107.035 108.800 0.017 0.000 2.404 872 G HA2 -0.188 3.973 3.960 0.335 0.000 0.214 872 G HA3 -0.188 4.020 3.960 0.414 0.000 0.214 872 G C 0.492 175.471 174.900 0.132 0.000 1.189 872 G CA 1.430 46.695 45.100 0.275 0.000 0.789 872 G HN -0.245 7.874 8.290 -0.134 0.091 0.533 873 C N -2.916 116.453 119.300 0.116 0.000 3.019 873 C HA 0.321 4.840 4.460 0.099 0.000 0.295 873 C C 0.369 175.406 174.990 0.078 0.000 1.256 873 C CA -2.003 57.079 59.018 0.108 0.000 1.706 873 C CB 1.129 28.961 27.740 0.152 0.000 2.153 873 C HN -0.586 7.718 8.230 0.123 0.000 0.618 874 N N -0.953 117.771 118.700 0.040 0.000 2.882 874 N HA -0.322 4.528 4.740 0.026 -0.095 0.249 874 N C -1.524 174.055 175.510 0.114 0.000 1.079 874 N CA 1.436 54.529 53.050 0.072 0.000 0.800 874 N CB -1.115 37.441 38.487 0.115 0.000 1.124 874 N HN 0.190 8.564 8.380 -0.009 0.000 0.557 875 K N -0.288 120.192 120.400 0.133 0.000 2.130 875 K HA 0.477 4.871 4.320 0.123 0.000 0.268 875 K C -2.035 174.693 176.600 0.213 0.000 0.983 875 K CA -2.703 53.683 56.287 0.166 0.000 0.893 875 K CB 0.922 33.529 32.500 0.179 0.000 1.066 875 K HN -0.640 7.653 8.250 0.140 0.041 0.450 876 P HA 0.043 4.658 4.420 0.135 -0.114 0.274 876 P C -0.663 176.781 177.300 0.240 0.000 1.256 876 P CA -0.775 62.418 63.100 0.154 0.000 0.795 876 P CB 0.664 32.417 31.700 0.088 0.000 1.038 877 D N -0.696 119.828 120.400 0.207 0.000 2.390 877 D HA -0.190 4.780 4.640 0.549 0.000 0.249 877 D C 0.166 176.551 176.300 0.142 0.000 1.144 877 D CA 0.242 54.398 54.000 0.260 0.000 0.880 877 D CB 0.731 41.635 40.800 0.173 0.000 1.182 877 D HN -0.250 8.211 8.370 0.151 0.000 0.451 878 D N 6.297 126.760 120.400 0.105 0.000 2.363 878 D HA 0.096 4.753 4.640 0.028 0.000 0.214 878 D C 0.173 176.475 176.300 0.003 0.000 1.093 878 D CA 0.164 54.179 54.000 0.025 0.000 0.837 878 D CB 0.195 40.981 40.800 -0.022 0.000 0.948 878 D HN -0.383 8.075 8.370 0.146 0.000 0.507 879 G N 0.658 109.464 108.800 0.011 0.000 2.270 879 G HA2 -0.304 3.646 3.960 -0.017 0.000 0.224 879 G HA3 -0.304 3.643 3.960 -0.022 0.000 0.224 879 G C -0.498 174.365 174.900 -0.062 0.000 1.079 879 G CA -0.023 45.064 45.100 -0.021 0.000 0.807 879 G HN -0.412 8.240 8.290 0.046 -0.334 0.492 880 S N 0.355 116.020 115.700 -0.059 0.000 2.638 880 S HA 0.512 4.880 4.470 -0.170 0.000 0.298 880 S C -2.095 172.373 174.600 -0.219 0.000 1.111 880 S CA -3.044 55.077 58.200 -0.131 0.000 1.027 880 S CB 0.886 64.022 63.200 -0.107 0.000 1.064 880 S HN 0.140 8.929 8.310 -0.000 -0.479 0.525 881 P HA 0.084 4.198 4.420 -0.510 0.000 0.271 881 P C -1.822 175.000 177.300 -0.797 0.000 1.233 881 P CA 0.181 62.791 63.100 -0.816 0.000 0.764 881 P CB 0.253 30.945 31.700 -1.680 0.000 0.825 882 M N 0.906 120.342 119.600 -0.274 0.000 2.662 882 M HA 0.446 5.053 4.480 0.078 -0.080 0.310 882 M C -0.465 176.095 176.300 0.433 0.000 1.204 882 M CA -1.114 54.248 55.300 0.104 0.000 0.891 882 M CB 4.612 37.326 32.600 0.189 0.000 1.732 882 M HN 0.003 8.185 8.290 -0.181 0.000 0.467 883 I N 0.784 121.587 120.570 0.388 0.000 2.474 883 I HA 0.380 4.647 4.170 0.162 0.000 0.294 883 I C -2.361 173.538 176.117 -0.362 0.000 1.005 883 I CA -2.360 58.963 61.300 0.038 0.000 1.113 883 I CB 4.204 41.960 38.000 -0.407 0.000 1.289 883 I HN 0.901 9.320 8.210 0.349 0.000 0.436 884 G N 5.010 113.250 108.800 -0.934 0.000 2.356 884 G HA2 0.154 3.505 3.960 -1.454 0.000 0.322 884 G HA3 0.154 2.772 3.960 -2.236 0.000 0.322 884 G C -1.490 173.131 174.900 -0.465 0.000 1.125 884 G CA -1.284 42.968 45.100 -1.413 0.000 0.885 884 G HN -0.000 7.885 8.290 -0.675 0.000 0.467 885 C N 5.110 124.297 119.300 -0.188 0.000 2.657 885 C HA -0.103 4.666 4.460 0.342 -0.103 0.404 885 C C 0.921 175.854 174.990 -0.094 0.000 1.291 885 C CA -0.582 58.474 59.018 0.062 0.000 2.218 885 C CB 1.799 29.599 27.740 0.101 0.000 2.687 885 C HN -0.121 7.928 8.230 -0.300 0.000 0.634 886 D N 5.431 125.733 120.400 -0.164 0.000 2.340 886 D HA 0.062 4.637 4.640 -0.108 0.000 0.220 886 D C -0.284 176.084 176.300 0.113 0.000 1.039 886 D CA 2.575 56.485 54.000 -0.149 0.000 0.866 886 D CB 0.329 40.865 40.800 -0.440 0.000 0.913 886 D HN 0.184 8.373 8.370 -0.301 0.000 0.523 887 D N -0.979 119.548 120.400 0.212 0.000 3.105 887 D HA 0.004 4.763 4.640 0.198 0.000 0.291 887 D C 1.083 177.449 176.300 0.111 0.000 1.218 887 D CA 1.578 55.707 54.000 0.214 0.000 1.029 887 D CB 1.548 42.490 40.800 0.237 0.000 1.207 887 D HN -0.394 8.016 8.370 0.170 0.062 0.437 888 C N -2.372 116.987 119.300 0.099 0.000 2.514 888 C HA 0.135 4.644 4.460 0.082 0.000 0.271 888 C C 0.091 175.120 174.990 0.064 0.000 1.399 888 C CA -0.591 58.477 59.018 0.084 0.000 1.765 888 C CB 1.193 28.993 27.740 0.100 0.000 1.893 888 C HN -0.467 7.835 8.230 0.120 0.000 0.531 889 D N -1.069 119.331 120.400 0.001 0.000 2.945 889 D HA -0.416 4.282 4.640 -0.241 -0.202 0.225 889 D C -1.406 174.794 176.300 -0.167 0.000 1.158 889 D CA 1.550 55.487 54.000 -0.105 0.000 0.805 889 D CB -1.364 39.453 40.800 0.027 0.000 1.098 889 D HN -0.093 8.234 8.370 0.006 0.046 0.426 890 D N -1.879 118.465 120.400 -0.093 0.000 2.354 890 D HA 0.008 4.730 4.640 0.136 0.000 0.247 890 D C -1.425 174.733 176.300 -0.238 0.000 1.138 890 D CA 0.145 54.139 54.000 -0.009 0.000 0.958 890 D CB 1.628 42.489 40.800 0.102 0.000 1.144 890 D HN -0.883 7.448 8.370 -0.017 0.029 0.458 891 W N -0.877 120.413 121.300 -0.018 0.000 2.424 891 W HA 0.530 5.388 4.660 0.000 -0.198 0.318 891 W C -1.087 175.338 176.519 -0.156 0.000 1.016 891 W CA -1.409 55.886 57.345 -0.084 0.000 1.268 891 W CB 1.487 30.787 29.460 -0.267 0.000 1.297 891 W HN 0.287 8.562 8.180 0.158 0.000 0.428 892 Y N 1.112 121.484 120.300 0.120 0.000 2.528 892 Y HA 0.187 4.721 4.550 -0.028 0.000 0.335 892 Y C -0.488 175.449 175.900 0.061 0.000 1.093 892 Y CA -1.102 57.031 58.100 0.056 0.000 1.134 892 Y CB 3.689 42.234 38.460 0.140 0.000 1.253 892 Y HN 0.570 9.056 8.280 0.343 0.000 0.478 893 H N 1.291 120.555 119.070 0.323 0.000 2.607 893 H HA -0.050 4.591 4.556 0.141 0.000 0.367 893 H C 1.044 176.562 175.328 0.317 0.000 1.181 893 H CA 0.813 56.992 56.048 0.218 0.000 1.402 893 H CB 1.251 31.093 29.762 0.132 0.000 1.474 893 H HN 0.046 8.435 8.280 0.183 0.000 0.596 894 W N 0.482 121.880 121.300 0.163 0.000 2.354 894 W HA -0.069 4.567 4.660 -0.040 0.000 0.315 894 W C -0.057 176.492 176.519 0.050 0.000 1.206 894 W CA 2.970 60.335 57.345 0.034 0.000 1.290 894 W CB -3.127 26.329 29.460 -0.007 0.000 1.152 894 W HN 0.071 8.465 8.180 0.356 0.000 0.489 895 P HA 0.031 4.540 4.420 0.150 0.000 0.234 895 P C -0.932 176.466 177.300 0.163 0.000 1.167 895 P CA 1.322 64.528 63.100 0.176 0.000 0.763 895 P CB -0.842 30.931 31.700 0.121 0.000 0.835 896 C N -3.046 116.387 119.300 0.222 0.000 2.634 896 C HA 0.085 4.647 4.460 0.171 0.000 0.268 896 C C 0.736 175.821 174.990 0.158 0.000 1.322 896 C CA 0.294 59.442 59.018 0.216 0.000 1.737 896 C CB 0.260 28.198 27.740 0.329 0.000 1.976 896 C HN -0.522 7.693 8.230 0.288 0.188 0.547 897 V N -5.670 114.335 119.914 0.151 0.000 3.612 897 V HA 0.257 4.403 4.120 0.043 0.000 0.268 897 V C 0.505 176.671 176.094 0.120 0.000 1.365 897 V CA -0.937 61.429 62.300 0.110 0.000 1.044 897 V CB 1.778 33.717 31.823 0.193 0.000 0.820 897 V HN -0.569 7.623 8.190 0.191 0.112 0.444 898 G N 0.401 109.254 108.800 0.089 0.000 2.151 898 G HA2 -0.245 3.742 3.960 0.045 0.000 0.156 898 G HA3 -0.245 3.752 3.960 0.062 0.000 0.156 898 G C -0.648 174.239 174.900 -0.022 0.000 1.017 898 G CA -0.322 44.808 45.100 0.050 0.000 0.686 898 G HN -0.165 8.189 8.290 0.105 0.000 0.503 899 I N 1.435 121.947 120.570 -0.097 0.000 2.460 899 I HA 0.317 4.280 4.170 -0.345 0.000 0.298 899 I C -1.363 174.593 176.117 -0.269 0.000 0.989 899 I CA -1.179 59.905 61.300 -0.361 0.000 1.173 899 I CB 0.595 38.121 38.000 -0.789 0.000 1.338 899 I HN 0.035 8.144 8.210 -0.011 0.095 0.456 900 M N 1.461 120.848 119.600 -0.355 0.000 2.188 900 M HA 0.155 4.693 4.480 0.097 0.000 0.310 900 M C -1.386 174.770 176.300 -0.240 0.000 0.993 900 M CA 0.793 56.016 55.300 -0.128 0.000 1.127 900 M CB 1.936 34.511 32.600 -0.042 0.000 1.927 900 M HN 0.110 8.136 8.290 -0.440 0.000 0.655 901 A N 0.407 122.894 122.820 -0.555 0.000 2.475 901 A HA 0.225 4.383 4.320 -0.270 0.000 0.301 901 A C -1.780 175.327 177.584 -0.795 0.000 1.059 901 A CA -0.704 51.045 52.037 -0.480 0.000 0.710 901 A CB 1.617 20.489 19.000 -0.213 0.000 1.288 901 A HN -0.626 7.162 8.150 -0.604 0.000 0.408 902 A N 2.062 124.572 122.820 -0.517 0.000 2.451 902 A HA 0.189 4.120 4.320 -0.647 0.000 0.266 902 A C -1.844 175.601 177.584 -0.231 0.000 1.119 902 A CA -1.099 50.734 52.037 -0.340 0.000 0.786 902 A CB -0.312 18.779 19.000 0.153 0.000 1.061 902 A HN -0.004 8.044 8.150 -0.170 0.000 0.503 903 P HA 0.354 4.689 4.420 -0.142 0.000 0.279 903 P C -1.968 175.271 177.300 -0.102 0.000 1.252 903 P CA -1.879 61.116 63.100 -0.176 0.000 0.811 903 P CB -0.315 31.260 31.700 -0.208 0.000 1.035 904 P HA 0.113 4.521 4.420 -0.020 0.000 0.276 904 P C 0.439 177.717 177.300 -0.037 0.000 1.252 904 P CA -0.861 62.218 63.100 -0.035 0.000 0.802 904 P CB 1.133 32.817 31.700 -0.026 0.000 1.035 905 E N -0.500 119.688 120.200 -0.019 0.000 2.347 905 E HA -0.259 4.069 4.350 -0.036 0.000 0.196 905 E C 0.840 177.427 176.600 -0.022 0.000 1.008 905 E CA 2.141 58.529 56.400 -0.020 0.000 0.852 905 E CB -0.119 29.582 29.700 0.001 0.000 0.783 905 E HN 0.377 8.733 8.360 -0.007 0.000 0.505 906 E N -2.754 117.436 120.200 -0.016 0.000 2.150 906 E HA -0.229 4.118 4.350 -0.006 0.000 0.193 906 E C 0.091 176.681 176.600 -0.018 0.000 0.985 906 E CA 0.641 57.034 56.400 -0.012 0.000 0.814 906 E CB 0.113 29.809 29.700 -0.007 0.000 0.752 906 E HN -0.079 8.224 8.360 -0.014 0.048 0.466 907 M N 0.160 119.743 119.600 -0.028 0.000 2.233 907 M HA 0.028 4.497 4.480 -0.018 0.000 0.355 907 M C -1.651 174.617 176.300 -0.054 0.000 1.191 907 M CA -0.282 55.000 55.300 -0.030 0.000 1.101 907 M CB 1.264 33.846 32.600 -0.029 0.000 1.592 907 M HN -0.828 7.305 8.290 -0.033 0.137 0.461 908 Q N 4.254 124.013 119.800 -0.069 0.000 2.227 908 Q HA 0.113 4.520 4.340 -0.214 -0.195 0.245 908 Q C -0.981 174.886 176.000 -0.222 0.000 0.926 908 Q CA -0.496 55.185 55.803 -0.203 0.000 0.895 908 Q CB 1.631 30.236 28.738 -0.222 0.000 1.230 908 Q HN 0.079 8.330 8.270 -0.032 0.000 0.450 909 W N 3.252 124.112 121.300 -0.733 0.000 3.372 909 W HA 0.126 4.551 4.660 -0.392 0.000 0.315 909 W C -2.869 173.128 176.519 -0.870 0.000 1.223 909 W CA -0.201 56.790 57.345 -0.590 0.000 1.202 909 W CB 3.364 32.621 29.460 -0.339 0.000 1.367 909 W HN 0.612 8.772 8.180 -0.643 -0.366 0.531 910 F N 3.596 123.022 119.950 -0.873 0.000 2.556 910 F HA 0.471 4.675 4.527 -0.539 0.000 0.314 910 F C -0.359 174.553 175.800 -1.481 0.000 1.106 910 F CA -1.440 56.059 58.000 -0.836 0.000 0.911 910 F CB 2.715 41.448 39.000 -0.445 0.000 1.190 910 F HN -0.098 7.483 8.300 -1.198 0.000 0.448 911 C N 2.017 120.719 119.300 -0.998 0.000 2.639 911 C HA 0.233 3.895 4.460 -1.330 0.000 0.360 911 C C 0.327 175.036 174.990 -0.468 0.000 1.351 911 C CA -3.342 55.153 59.018 -0.872 0.000 2.408 911 C CB -0.262 27.268 27.740 -0.349 0.000 2.517 911 C HN 0.319 8.240 8.230 -0.516 0.000 0.696 912 P HA -0.269 4.035 4.420 -0.194 0.000 0.222 912 P C -0.127 177.094 177.300 -0.130 0.000 1.142 912 P CA 1.918 64.895 63.100 -0.206 0.000 0.788 912 P CB -0.391 31.211 31.700 -0.163 0.000 0.767 913 K N -3.454 116.883 120.400 -0.104 0.000 2.005 913 K HA -0.078 4.236 4.320 -0.011 0.000 0.206 913 K C 1.724 178.289 176.600 -0.058 0.000 1.044 913 K CA 2.907 59.178 56.287 -0.028 0.000 0.942 913 K CB -0.118 32.414 32.500 0.053 0.000 0.727 913 K HN -0.130 7.971 8.250 -0.145 0.062 0.439 914 C N -1.348 117.907 119.300 -0.075 0.000 2.492 914 C HA -0.073 4.340 4.460 -0.079 0.000 0.279 914 C C 1.980 176.864 174.990 -0.176 0.000 1.335 914 C CA 2.728 61.690 59.018 -0.092 0.000 1.734 914 C CB -1.450 26.281 27.740 -0.014 0.000 2.027 914 C HN -0.645 7.533 8.230 -0.087 0.000 0.496 915 A N -0.891 121.820 122.820 -0.183 0.000 2.121 915 A HA -0.250 3.902 4.320 -0.280 0.000 0.218 915 A C 1.035 178.519 177.584 -0.166 0.000 1.154 915 A CA 3.053 54.966 52.037 -0.206 0.000 0.679 915 A CB -0.751 18.127 19.000 -0.204 0.000 0.795 915 A HN 0.805 8.734 8.150 -0.189 0.108 0.458 916 N N -2.563 116.056 118.700 -0.134 0.000 2.207 916 N HA -0.236 4.448 4.740 -0.094 0.000 0.182 916 N C 1.669 177.122 175.510 -0.093 0.000 1.020 916 N CA 2.714 55.705 53.050 -0.098 0.000 0.858 916 N CB -0.035 38.407 38.487 -0.074 0.000 0.991 916 N HN -0.400 7.827 8.380 -0.134 0.073 0.427 917 K N -1.744 118.596 120.400 -0.101 0.000 2.148 917 K HA -0.197 4.080 4.320 -0.071 0.000 0.204 917 K C 1.286 177.816 176.600 -0.117 0.000 1.050 917 K CA 2.299 58.531 56.287 -0.093 0.000 0.942 917 K CB -0.624 31.826 32.500 -0.083 0.000 0.724 917 K HN -0.676 7.511 8.250 -0.105 0.000 0.446 918 I N -1.305 119.164 120.570 -0.169 0.000 2.252 918 I HA -0.346 3.711 4.170 -0.189 0.000 0.245 918 I C 1.457 177.492 176.117 -0.137 0.000 1.102 918 I CA 2.246 63.428 61.300 -0.197 0.000 1.385 918 I CB 0.459 38.270 38.000 -0.314 0.000 1.064 918 I HN -0.465 7.621 8.210 -0.189 0.011 0.414 919 K N -3.811 116.517 120.400 -0.121 0.000 3.695 919 K HA -0.386 3.963 4.320 -0.081 -0.078 0.416 919 K C -1.149 175.405 176.600 -0.077 0.000 0.459 919 K CA 1.594 57.830 56.287 -0.085 0.000 1.825 919 K CB -0.915 31.546 32.500 -0.065 0.000 0.891 919 K HN 0.057 8.041 8.250 -0.136 0.185 0.469 920 K N -1.867 118.483 120.400 -0.084 0.000 3.898 920 K HA -0.344 3.938 4.320 -0.064 0.000 0.282 920 K C -0.859 175.720 176.600 -0.035 0.000 1.014 920 K CA 0.520 56.769 56.287 -0.063 0.000 0.848 920 K CB -2.149 30.313 32.500 -0.064 0.000 1.469 920 K HN -0.104 7.958 8.250 -0.101 0.127 0.446 921 D N -0.233 120.152 120.400 -0.025 0.000 2.361 921 D HA -0.053 4.580 4.640 -0.012 0.000 0.239 921 D C 0.602 176.919 176.300 0.029 0.000 1.200 921 D CA 0.504 54.500 54.000 -0.006 0.000 0.915 921 D CB 1.633 42.427 40.800 -0.011 0.000 1.170 921 D HN 0.102 8.451 8.370 -0.035 0.000 0.444 922 K N 1.181 121.603 120.400 0.038 0.000 2.097 922 K HA -0.226 4.151 4.320 0.095 0.000 0.206 922 K C 0.344 177.031 176.600 0.146 0.000 1.049 922 K CA 1.838 58.175 56.287 0.083 0.000 0.933 922 K CB 0.330 32.858 32.500 0.046 0.000 0.717 922 K HN 0.228 8.488 8.250 0.017 0.000 0.442 923 K N -0.369 120.063 120.400 0.054 0.000 2.416 923 K HA -0.215 4.054 4.320 -0.087 0.000 0.283 923 K C -1.126 175.508 176.600 0.058 0.000 1.037 923 K CA 0.894 57.177 56.287 -0.006 0.000 0.995 923 K CB -0.132 32.348 32.500 -0.032 0.000 0.938 923 K HN -0.485 8.088 8.250 0.029 -0.306 0.475 924 H N 0.000 119.060 119.070 -0.017 0.000 2.539 924 H HA 0.000 4.545 4.556 -0.018 0.000 0.296 924 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 924 H CB 0.000 29.754 29.762 -0.014 0.000 1.292 924 H HN 0.000 8.048 8.280 -0.387 0.000 0.496