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 2qwp_1_B DATA FIRST_RESID 813 DATA SEQUENCE DPEKLKILEW IEGKERNIRA LLSTMHTVLW AGETKWKPVG MADLVTPEQV DATA SEQUENCE KKVYRKAVLV VHPCKATGQP YEQYAKMIFM ELNDAWSEFE NQ 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 813 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 813 D C 0.000 176.334 176.300 0.057 0.000 2.045 813 D CA 0.000 54.049 54.000 0.082 0.000 0.868 813 D CB 0.000 40.873 40.800 0.122 0.000 0.688 814 P HA -0.082 4.338 4.420 -0.000 0.000 0.217 814 P C 0.976 178.243 177.300 -0.055 0.000 1.150 814 P CA 1.054 64.149 63.100 -0.008 0.000 0.832 814 P CB 0.214 31.906 31.700 -0.015 0.000 0.787 815 E N -0.188 119.934 120.200 -0.130 0.000 2.152 815 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 815 E C 2.056 178.486 176.600 -0.283 0.000 0.983 815 E CA 0.837 57.035 56.400 -0.337 0.000 0.818 815 E CB -0.096 29.180 29.700 -0.707 0.000 0.758 815 E HN 0.093 8.453 8.360 -0.000 0.000 0.467 816 K N 0.325 120.715 120.400 -0.018 0.000 2.025 816 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 816 K C 2.204 178.869 176.600 0.107 0.000 1.049 816 K CA 0.871 57.279 56.287 0.203 0.000 0.933 816 K CB -0.098 32.578 32.500 0.292 0.000 0.714 816 K HN 0.077 8.326 8.250 -0.000 0.000 0.438 817 L N 1.878 123.140 121.223 0.064 0.000 2.042 817 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 817 L C 2.312 179.211 176.870 0.049 0.000 1.076 817 L CA 1.796 56.669 54.840 0.055 0.000 0.749 817 L CB -0.382 41.699 42.059 0.037 0.000 0.893 817 L HN 0.132 8.362 8.230 -0.000 0.000 0.432 818 K N -0.550 119.857 120.400 0.012 0.000 2.103 818 K HA -0.182 4.137 4.320 -0.001 0.000 0.207 818 K C 2.022 178.654 176.600 0.053 0.000 1.048 818 K CA 1.828 58.117 56.287 0.002 0.000 0.930 818 K CB -0.184 32.274 32.500 -0.070 0.000 0.716 818 K HN 0.368 8.618 8.250 -0.000 0.000 0.444 819 I N 0.607 121.214 120.570 0.061 0.000 2.286 819 I HA -0.245 3.924 4.170 -0.001 0.000 0.245 819 I C 1.986 178.257 176.117 0.256 0.000 1.104 819 I CA 0.798 62.196 61.300 0.162 0.000 1.397 819 I CB -0.101 37.993 38.000 0.156 0.000 1.072 819 I HN 0.139 8.349 8.210 -0.000 0.000 0.417 820 L N 0.343 121.669 121.223 0.172 0.000 2.079 820 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 820 L C 2.455 179.403 176.870 0.130 0.000 1.081 820 L CA 1.574 56.499 54.840 0.142 0.000 0.752 820 L CB -0.577 41.544 42.059 0.103 0.000 0.896 820 L HN 0.280 8.510 8.230 -0.000 0.000 0.433 821 E N -1.055 119.223 120.200 0.130 0.000 2.072 821 E HA -0.252 4.097 4.350 -0.001 0.000 0.191 821 E C 1.861 178.553 176.600 0.153 0.000 0.985 821 E CA 1.283 57.750 56.400 0.112 0.000 0.801 821 E CB -0.212 29.543 29.700 0.091 0.000 0.750 821 E HN 0.488 8.848 8.360 -0.000 0.000 0.452 822 W N 1.718 123.014 121.300 -0.007 0.000 2.333 822 W HA -0.196 4.463 4.660 -0.002 0.000 0.316 822 W C 1.829 178.346 176.519 -0.003 0.000 1.215 822 W CA 1.519 58.856 57.345 -0.014 0.000 1.278 822 W CB -0.421 29.023 29.460 -0.026 0.000 1.154 822 W HN -0.069 8.111 8.180 -0.000 0.000 0.486 823 I N 0.384 121.001 120.570 0.079 0.000 2.163 823 I HA -0.343 3.826 4.170 -0.001 0.000 0.243 823 I C 2.517 178.559 176.117 -0.126 0.000 1.085 823 I CA 2.189 63.413 61.300 -0.127 0.000 1.347 823 I CB -0.676 37.354 38.000 0.050 0.000 1.044 823 I HN 0.125 8.335 8.210 -0.000 0.000 0.408 824 E N 0.610 120.790 120.200 -0.034 0.000 2.204 824 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 824 E C 2.206 178.771 176.600 -0.057 0.000 0.989 824 E CA 0.985 57.365 56.400 -0.034 0.000 0.824 824 E CB -0.076 29.626 29.700 0.003 0.000 0.756 824 E HN 0.537 8.897 8.360 -0.000 0.000 0.477 825 G N 0.824 109.583 108.800 -0.068 0.000 2.403 825 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.216 825 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.216 825 G C 1.490 176.322 174.900 -0.113 0.000 1.154 825 G CA 0.325 45.386 45.100 -0.066 0.000 0.784 825 G HN 0.042 8.332 8.290 -0.000 0.000 0.538 826 K N 0.737 121.011 120.400 -0.210 0.000 2.393 826 K HA 0.094 4.413 4.320 -0.001 0.000 0.193 826 K C 0.693 177.196 176.600 -0.161 0.000 1.026 826 K CA 0.141 56.294 56.287 -0.223 0.000 1.064 826 K CB 0.209 32.473 32.500 -0.394 0.000 0.833 826 K HN 0.403 8.653 8.250 -0.000 0.000 0.521 827 E N 0.690 120.808 120.200 -0.136 0.000 2.539 827 E HA -0.283 4.067 4.350 -0.001 0.000 0.253 827 E C -0.169 176.376 176.600 -0.092 0.000 1.145 827 E CA 0.839 57.184 56.400 -0.092 0.000 0.738 827 E CB -1.695 27.967 29.700 -0.063 0.000 1.308 827 E HN 0.412 8.772 8.360 -0.000 0.000 0.409 828 R N -0.684 119.740 120.500 -0.128 0.000 3.936 828 R HA -0.202 4.138 4.340 -0.001 0.000 0.366 828 R C -0.244 176.006 176.300 -0.083 0.000 1.158 828 R CA 1.041 57.077 56.100 -0.107 0.000 0.969 828 R CB -1.874 28.384 30.300 -0.069 0.000 1.504 828 R HN 0.403 8.673 8.270 -0.000 0.000 0.538 829 N N 0.528 119.170 118.700 -0.096 0.000 2.402 829 N HA 0.049 4.788 4.740 -0.001 0.000 0.259 829 N C 1.399 176.863 175.510 -0.078 0.000 1.167 829 N CA -0.092 52.921 53.050 -0.062 0.000 0.949 829 N CB 0.510 38.965 38.487 -0.054 0.000 1.212 829 N HN 0.268 8.648 8.380 -0.000 0.000 0.493 830 I N 4.225 124.760 120.570 -0.059 0.000 2.264 830 I HA -0.238 3.931 4.170 -0.001 0.000 0.248 830 I C 1.965 178.054 176.117 -0.048 0.000 1.111 830 I CA 1.540 62.800 61.300 -0.067 0.000 1.382 830 I CB -0.102 37.832 38.000 -0.110 0.000 1.060 830 I HN 0.599 8.809 8.210 -0.000 0.000 0.418 831 R N 0.291 120.756 120.500 -0.059 0.000 2.073 831 R HA -0.125 4.214 4.340 -0.001 0.000 0.234 831 R C 2.328 178.645 176.300 0.028 0.000 1.134 831 R CA 1.542 57.636 56.100 -0.010 0.000 0.952 831 R CB -0.724 29.571 30.300 -0.008 0.000 0.850 831 R HN 0.494 8.764 8.270 -0.000 0.000 0.433 832 A N 1.115 123.931 122.820 -0.005 0.000 1.933 832 A HA -0.128 4.191 4.320 -0.001 0.000 0.218 832 A C 2.172 179.756 177.584 -0.001 0.000 1.175 832 A CA 1.159 53.193 52.037 -0.006 0.000 0.628 832 A CB -0.476 18.491 19.000 -0.055 0.000 0.814 832 A HN 0.167 8.317 8.150 -0.000 0.000 0.444 833 L N -0.774 120.403 121.223 -0.076 0.000 2.005 833 L HA -0.162 4.177 4.340 -0.001 0.000 0.207 833 L C 2.582 179.627 176.870 0.291 0.000 1.072 833 L CA 1.192 55.983 54.840 -0.081 0.000 0.744 833 L CB -0.538 41.360 42.059 -0.269 0.000 0.895 833 L HN 0.359 8.589 8.230 -0.000 0.000 0.433 834 L N -0.455 120.900 121.223 0.221 0.000 2.093 834 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 834 L C 2.784 179.892 176.870 0.397 0.000 1.085 834 L CA 1.471 56.495 54.840 0.306 0.000 0.755 834 L CB -0.620 41.603 42.059 0.273 0.000 0.904 834 L HN 0.401 8.631 8.230 -0.000 0.000 0.435 835 S N -1.629 114.249 115.700 0.298 0.000 2.515 835 S HA -0.103 4.366 4.470 -0.001 0.000 0.231 835 S C 1.534 176.368 174.600 0.389 0.000 0.987 835 S CA 1.092 59.472 58.200 0.299 0.000 0.936 835 S CB -0.502 62.810 63.200 0.187 0.000 0.766 835 S HN 0.564 8.874 8.310 -0.000 0.000 0.528 836 T N -2.553 112.221 114.554 0.366 0.000 3.145 836 T HA 0.388 4.737 4.350 -0.001 0.000 0.281 836 T C 1.098 175.825 174.700 0.044 0.000 1.003 836 T CA -0.273 61.954 62.100 0.212 0.000 0.901 836 T CB -0.141 68.897 68.868 0.283 0.000 1.112 836 T HN 0.273 8.513 8.240 -0.000 0.000 0.535 837 M N 2.341 122.047 119.600 0.177 0.000 2.296 837 M HA -0.101 4.378 4.480 -0.001 0.000 0.265 837 M C 2.443 178.504 176.300 -0.398 0.000 1.064 837 M CA 1.624 56.778 55.300 -0.244 0.000 1.109 837 M CB -0.307 32.097 32.600 -0.327 0.000 1.396 837 M HN 0.564 8.854 8.290 -0.000 0.000 0.430 838 H N -1.628 117.418 119.070 -0.041 0.000 2.457 838 H HA -0.112 4.443 4.556 -0.001 0.000 0.297 838 H C 1.708 176.948 175.328 -0.147 0.000 1.092 838 H CA 1.850 57.894 56.048 -0.007 0.000 1.309 838 H CB -1.614 28.256 29.762 0.180 0.000 1.382 838 H HN 0.500 8.780 8.280 -0.000 0.000 0.535 839 T N -0.611 113.572 114.554 -0.618 0.000 3.085 839 T HA 0.044 4.393 4.350 -0.001 0.000 0.263 839 T C 1.795 176.251 174.700 -0.407 0.000 1.127 839 T CA 0.881 62.718 62.100 -0.439 0.000 1.103 839 T CB -0.507 68.125 68.868 -0.393 0.000 0.921 839 T HN 0.384 8.624 8.240 -0.000 0.000 0.510 840 V N -2.243 117.328 119.914 -0.570 0.000 3.556 840 V HA 0.501 4.620 4.120 -0.001 0.000 0.287 840 V C 0.763 176.589 176.094 -0.448 0.000 1.422 840 V CA -0.691 61.267 62.300 -0.571 0.000 1.038 840 V CB -0.608 30.649 31.823 -0.944 0.000 0.850 840 V HN 0.330 8.520 8.190 -0.000 0.000 0.437 841 L N 1.713 122.641 121.223 -0.490 0.000 2.467 841 L HA 0.238 4.578 4.340 -0.001 0.000 0.270 841 L C 0.672 177.300 176.870 -0.404 0.000 1.205 841 L CA -0.391 54.090 54.840 -0.599 0.000 0.828 841 L CB 0.334 41.911 42.059 -0.802 0.000 1.101 841 L HN 0.656 8.886 8.230 -0.000 0.000 0.479 842 W N 1.073 122.248 121.300 -0.208 0.000 2.112 842 W HA 0.530 5.190 4.660 -0.001 0.000 0.349 842 W C 0.062 176.510 176.519 -0.118 0.000 1.289 842 W CA -1.017 56.236 57.345 -0.152 0.000 1.256 842 W CB -0.051 29.350 29.460 -0.098 0.000 1.148 842 W HN 0.527 8.707 8.180 -0.000 0.000 0.590 843 A N 2.407 125.296 122.820 0.115 0.000 2.488 843 A HA 0.525 4.844 4.320 -0.001 0.000 0.249 843 A C 1.326 179.019 177.584 0.181 0.000 1.083 843 A CA 0.671 52.749 52.037 0.068 0.000 0.768 843 A CB -0.462 18.575 19.000 0.062 0.000 1.017 843 A HN 2.038 10.188 8.150 -0.000 0.000 0.496 844 G N 0.687 109.546 108.800 0.098 0.000 2.307 844 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.210 844 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.210 844 G C 0.290 175.247 174.900 0.095 0.000 1.005 844 G CA 0.174 45.368 45.100 0.157 0.000 0.634 844 G HN 0.859 9.149 8.290 -0.000 0.000 0.496 845 E N 2.001 122.124 120.200 -0.129 0.000 2.351 845 E HA 0.410 4.759 4.350 -0.001 0.000 0.266 845 E C 1.381 177.879 176.600 -0.170 0.000 1.031 845 E CA 0.951 57.146 56.400 -0.341 0.000 0.911 845 E CB 0.797 29.817 29.700 -1.134 0.000 0.986 845 E HN 0.589 8.949 8.360 -0.000 0.000 0.446 846 T N 0.782 115.298 114.554 -0.064 0.000 3.016 846 T HA 0.222 4.571 4.350 -0.001 0.000 0.271 846 T C 1.177 175.870 174.700 -0.012 0.000 0.968 846 T CA -0.282 61.800 62.100 -0.029 0.000 0.891 846 T CB 0.287 69.154 68.868 -0.001 0.000 1.149 846 T HN 0.231 8.471 8.240 -0.000 0.000 0.524 847 K N 0.360 120.766 120.400 0.010 0.000 2.067 847 K HA 0.126 4.446 4.320 -0.001 0.000 0.203 847 K C 0.783 177.416 176.600 0.056 0.000 1.048 847 K CA 0.235 56.544 56.287 0.037 0.000 0.954 847 K CB 0.059 32.602 32.500 0.072 0.000 0.737 847 K HN 0.415 8.665 8.250 -0.000 0.000 0.444 848 W N 4.116 125.341 121.300 -0.125 0.000 2.397 848 W HA 0.001 4.661 4.660 -0.001 0.000 0.327 848 W C -0.758 175.697 176.519 -0.106 0.000 1.421 848 W CA 0.309 57.584 57.345 -0.116 0.000 1.288 848 W CB 0.297 29.663 29.460 -0.157 0.000 1.312 848 W HN -0.010 8.170 8.180 -0.000 0.000 0.559 849 K N 7.704 127.675 120.400 -0.714 0.000 2.227 849 K HA 0.253 4.573 4.320 -0.001 0.000 0.280 849 K C -2.117 173.955 176.600 -0.879 0.000 1.041 849 K CA -1.602 54.316 56.287 -0.614 0.000 0.905 849 K CB 0.852 33.079 32.500 -0.455 0.000 1.068 849 K HN 0.177 8.427 8.250 -0.000 0.000 0.470 850 P HA -0.082 4.338 4.420 -0.000 0.000 0.264 850 P C -0.759 176.331 177.300 -0.350 0.000 1.193 850 P CA -0.168 62.659 63.100 -0.455 0.000 0.763 850 P CB 0.576 31.833 31.700 -0.738 0.000 0.810 851 V N 4.257 124.085 119.914 -0.145 0.000 2.435 851 V HA 0.684 4.803 4.120 -0.001 0.000 0.290 851 V C 0.398 176.501 176.094 0.014 0.000 1.030 851 V CA -0.269 61.979 62.300 -0.087 0.000 0.881 851 V CB 1.144 32.955 31.823 -0.022 0.000 0.983 851 V HN 0.675 8.865 8.190 -0.000 0.000 0.445 852 G N 5.431 114.219 108.800 -0.019 0.000 2.448 852 G HA2 0.371 4.330 3.960 -0.001 0.000 0.285 852 G HA3 0.371 4.330 3.960 -0.001 0.000 0.285 852 G C 0.721 175.640 174.900 0.032 0.000 1.176 852 G CA -0.698 44.410 45.100 0.014 0.000 0.852 852 G HN 0.667 8.957 8.290 -0.000 0.000 0.530 853 M N 1.573 121.200 119.600 0.045 0.000 2.260 853 M HA -0.155 4.324 4.480 -0.001 0.000 0.261 853 M C 2.677 178.996 176.300 0.030 0.000 1.066 853 M CA 1.454 56.780 55.300 0.044 0.000 1.082 853 M CB -1.195 31.431 32.600 0.043 0.000 1.388 853 M HN 0.667 8.957 8.290 -0.000 0.000 0.419 854 A N -0.341 122.491 122.820 0.020 0.000 2.067 854 A HA -0.126 4.193 4.320 -0.001 0.000 0.219 854 A C 1.433 179.024 177.584 0.012 0.000 1.158 854 A CA 1.426 53.471 52.037 0.014 0.000 0.661 854 A CB -0.440 18.563 19.000 0.005 0.000 0.801 854 A HN 0.369 8.519 8.150 -0.000 0.000 0.452 855 D N -0.923 119.483 120.400 0.009 0.000 2.325 855 D HA 0.234 4.873 4.640 -0.001 0.000 0.225 855 D C 0.477 176.792 176.300 0.024 0.000 1.096 855 D CA 0.381 54.385 54.000 0.007 0.000 0.844 855 D CB 0.334 41.124 40.800 -0.017 0.000 0.925 855 D HN 0.398 8.768 8.370 -0.000 0.000 0.513 856 L N -0.209 121.034 121.223 0.033 0.000 3.358 856 L HA 0.171 4.510 4.340 -0.001 0.000 0.301 856 L C 1.383 178.276 176.870 0.039 0.000 1.276 856 L CA -0.037 54.825 54.840 0.037 0.000 1.028 856 L CB 1.165 43.249 42.059 0.042 0.000 1.421 856 L HN -0.163 8.067 8.230 -0.000 0.000 0.604 857 V N -0.899 119.042 119.914 0.045 0.000 2.273 857 V HA -0.081 4.038 4.120 -0.001 0.000 0.242 857 V C 1.528 177.670 176.094 0.080 0.000 1.035 857 V CA 1.891 64.224 62.300 0.055 0.000 1.013 857 V CB -0.305 31.544 31.823 0.044 0.000 0.652 857 V HN 0.637 8.827 8.190 -0.000 0.000 0.452 858 T N -2.229 112.376 114.554 0.084 0.000 2.913 858 T HA 0.254 4.603 4.350 -0.001 0.000 0.287 858 T C -1.682 173.120 174.700 0.170 0.000 1.008 858 T CA -1.644 60.524 62.100 0.112 0.000 1.067 858 T CB 1.308 70.230 68.868 0.089 0.000 0.996 858 T HN 0.030 8.270 8.240 -0.000 0.000 0.513 859 P HA -0.099 4.321 4.420 -0.000 0.000 0.216 859 P C 1.132 178.616 177.300 0.306 0.000 1.150 859 P CA 1.106 64.444 63.100 0.396 0.000 0.843 859 P CB 0.033 31.917 31.700 0.307 0.000 0.787 860 E N -0.486 119.835 120.200 0.203 0.000 2.110 860 E HA -0.192 4.157 4.350 -0.001 0.000 0.193 860 E C 2.140 178.821 176.600 0.135 0.000 0.988 860 E CA 1.098 57.596 56.400 0.164 0.000 0.804 860 E CB -0.783 28.985 29.700 0.114 0.000 0.745 860 E HN 0.402 8.762 8.360 -0.000 0.000 0.458 861 Q N 0.147 120.014 119.800 0.112 0.000 2.079 861 Q HA -0.097 4.242 4.340 -0.001 0.000 0.200 861 Q C 2.304 178.355 176.000 0.084 0.000 0.974 861 Q CA 1.346 57.198 55.803 0.082 0.000 0.840 861 Q CB -0.013 28.762 28.738 0.061 0.000 0.898 861 Q HN 0.180 8.450 8.270 -0.000 0.000 0.430 862 V N 1.429 121.391 119.914 0.080 0.000 2.295 862 V HA -0.299 3.820 4.120 -0.001 0.000 0.246 862 V C 2.282 178.452 176.094 0.126 0.000 1.049 862 V CA 1.982 64.294 62.300 0.021 0.000 1.024 862 V CB -0.583 31.078 31.823 -0.271 0.000 0.648 862 V HN 0.331 8.521 8.190 -0.000 0.000 0.447 863 K N 0.355 120.892 120.400 0.228 0.000 2.032 863 K HA -0.276 4.044 4.320 -0.001 0.000 0.209 863 K C 2.360 178.994 176.600 0.057 0.000 1.048 863 K CA 2.039 58.406 56.287 0.132 0.000 0.927 863 K CB -0.218 32.441 32.500 0.266 0.000 0.712 863 K HN 0.380 8.630 8.250 -0.000 0.000 0.441 864 K N 0.397 120.846 120.400 0.081 0.000 2.026 864 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 864 K C 1.905 178.543 176.600 0.063 0.000 1.048 864 K CA 1.544 57.863 56.287 0.054 0.000 0.929 864 K CB 0.031 32.560 32.500 0.050 0.000 0.713 864 K HN 0.048 8.298 8.250 -0.000 0.000 0.439 865 V N 0.804 120.779 119.914 0.101 0.000 2.379 865 V HA -0.227 3.892 4.120 -0.001 0.000 0.245 865 V C 2.146 178.373 176.094 0.222 0.000 1.044 865 V CA 1.740 64.141 62.300 0.169 0.000 1.036 865 V CB -0.738 31.193 31.823 0.180 0.000 0.664 865 V HN 0.374 8.564 8.190 -0.000 0.000 0.453 866 Y N 1.748 122.059 120.300 0.018 0.000 2.114 866 Y HA -0.298 4.251 4.550 -0.001 0.000 0.282 866 Y C 2.699 178.542 175.900 -0.095 0.000 1.165 866 Y CA 1.935 59.989 58.100 -0.078 0.000 1.148 866 Y CB -0.349 37.950 38.460 -0.269 0.000 0.972 866 Y HN 0.092 8.372 8.280 -0.000 0.000 0.504 867 R N 0.207 120.536 120.500 -0.286 0.000 2.096 867 R HA -0.147 4.192 4.340 -0.001 0.000 0.235 867 R C 2.298 178.509 176.300 -0.148 0.000 1.127 867 R CA 1.727 57.632 56.100 -0.324 0.000 0.968 867 R CB -0.237 29.976 30.300 -0.146 0.000 0.861 867 R HN 0.383 8.653 8.270 -0.000 0.000 0.440 868 K N 0.307 120.712 120.400 0.007 0.000 2.025 868 K HA -0.073 4.246 4.320 -0.001 0.000 0.207 868 K C 2.189 178.913 176.600 0.207 0.000 1.049 868 K CA 1.331 57.708 56.287 0.151 0.000 0.933 868 K CB -0.137 32.508 32.500 0.242 0.000 0.714 868 K HN 0.120 8.370 8.250 -0.000 0.000 0.438 869 A N 1.335 124.239 122.820 0.140 0.000 1.877 869 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 869 A C 2.399 179.899 177.584 -0.140 0.000 1.186 869 A CA 2.009 53.923 52.037 -0.205 0.000 0.620 869 A CB -1.027 17.770 19.000 -0.337 0.000 0.822 869 A HN 0.210 8.360 8.150 -0.000 0.000 0.443 870 V N -1.786 118.019 119.914 -0.181 0.000 2.469 870 V HA -0.229 3.890 4.120 -0.001 0.000 0.251 870 V C 2.270 178.460 176.094 0.159 0.000 1.064 870 V CA 2.002 64.294 62.300 -0.014 0.000 1.066 870 V CB -1.050 30.654 31.823 -0.199 0.000 0.667 870 V HN 0.456 8.646 8.190 -0.000 0.000 0.461 871 L N -0.322 120.951 121.223 0.082 0.000 2.083 871 L HA -0.101 4.238 4.340 -0.001 0.000 0.209 871 L C 2.672 179.623 176.870 0.135 0.000 1.083 871 L CA 1.370 56.276 54.840 0.111 0.000 0.752 871 L CB -0.408 41.689 42.059 0.063 0.000 0.899 871 L HN 0.269 8.499 8.230 -0.000 0.000 0.433 872 V N -0.324 119.657 119.914 0.112 0.000 2.379 872 V HA -0.173 3.946 4.120 -0.001 0.000 0.245 872 V C 2.016 178.239 176.094 0.214 0.000 1.044 872 V CA 1.652 64.023 62.300 0.118 0.000 1.036 872 V CB 0.037 31.865 31.823 0.007 0.000 0.664 872 V HN 0.456 8.646 8.190 -0.000 0.000 0.453 873 V N -2.406 117.622 119.914 0.191 0.000 3.514 873 V HA 0.272 4.391 4.120 -0.001 0.000 0.301 873 V C 0.884 177.076 176.094 0.164 0.000 1.346 873 V CA -0.271 62.200 62.300 0.285 0.000 1.156 873 V CB -1.491 30.479 31.823 0.245 0.000 1.029 873 V HN 0.579 8.769 8.190 -0.000 0.000 0.428 874 H N 2.383 121.462 119.070 0.014 0.000 3.070 874 H HA 0.170 4.725 4.556 -0.002 0.000 0.313 874 H C -1.518 173.622 175.328 -0.313 0.000 0.997 874 H CA -0.563 55.326 56.048 -0.265 0.000 1.438 874 H CB 1.395 31.073 29.762 -0.140 0.000 1.455 874 H HN 0.164 8.444 8.280 -0.000 0.000 0.575 875 P HA -0.202 4.218 4.420 -0.000 0.000 0.220 875 P C 1.365 178.606 177.300 -0.098 0.000 1.148 875 P CA 0.801 63.695 63.100 -0.344 0.000 0.803 875 P CB 0.054 31.462 31.700 -0.487 0.000 0.782 876 C N -0.016 119.369 119.300 0.141 0.000 2.442 876 C HA -0.128 4.331 4.460 -0.001 0.000 0.279 876 C C 2.507 177.506 174.990 0.016 0.000 1.237 876 C CA 1.352 60.423 59.018 0.089 0.000 1.722 876 C CB -1.502 26.298 27.740 0.099 0.000 2.056 876 C HN 0.073 8.303 8.230 -0.000 0.000 0.469 877 K N 0.663 121.085 120.400 0.037 0.000 2.089 877 K HA -0.126 4.193 4.320 -0.001 0.000 0.210 877 K C 1.994 178.600 176.600 0.010 0.000 1.048 877 K CA 1.973 58.277 56.287 0.028 0.000 0.926 877 K CB -0.384 32.165 32.500 0.080 0.000 0.714 877 K HN 0.614 8.864 8.250 -0.000 0.000 0.448 878 A N 0.160 122.977 122.820 -0.006 0.000 2.206 878 A HA 0.007 4.326 4.320 -0.001 0.000 0.211 878 A C 0.525 177.948 177.584 -0.269 0.000 1.158 878 A CA 0.521 52.481 52.037 -0.128 0.000 0.761 878 A CB -0.341 18.614 19.000 -0.075 0.000 0.801 878 A HN 0.196 8.346 8.150 -0.000 0.000 0.473 879 T N 0.489 114.941 114.554 -0.169 0.000 2.871 879 T HA 0.383 4.732 4.350 -0.001 0.000 0.296 879 T C 1.427 176.011 174.700 -0.192 0.000 0.998 879 T CA 1.196 63.196 62.100 -0.167 0.000 1.162 879 T CB 0.480 69.284 68.868 -0.107 0.000 0.947 879 T HN 1.303 9.543 8.240 -0.000 0.000 0.536 880 G N 2.844 111.518 108.800 -0.209 0.000 2.184 880 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.264 880 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.264 880 G C 0.147 174.885 174.900 -0.270 0.000 0.975 880 G CA -0.224 44.757 45.100 -0.199 0.000 0.642 880 G HN 0.628 8.918 8.290 -0.000 0.000 0.536 881 Q N -0.303 119.236 119.800 -0.435 0.000 2.227 881 Q HA 0.394 4.733 4.340 -0.001 0.000 0.245 881 Q C -1.382 174.236 176.000 -0.636 0.000 0.926 881 Q CA -1.671 53.746 55.803 -0.643 0.000 0.895 881 Q CB 1.302 29.299 28.738 -1.235 0.000 1.230 881 Q HN 0.118 8.388 8.270 -0.000 0.000 0.450 882 P HA -0.135 4.285 4.420 -0.000 0.000 0.219 882 P C 0.504 177.658 177.300 -0.243 0.000 1.146 882 P CA 1.368 64.313 63.100 -0.258 0.000 0.808 882 P CB -0.052 31.596 31.700 -0.086 0.000 0.779 883 Y N -2.075 118.049 120.300 -0.293 0.000 2.493 883 Y HA 0.369 4.919 4.550 -0.001 0.000 0.275 883 Y C 1.833 177.476 175.900 -0.429 0.000 1.183 883 Y CA -0.826 57.091 58.100 -0.305 0.000 1.258 883 Y CB -1.255 36.688 38.460 -0.860 0.000 1.108 883 Y HN -0.041 8.239 8.280 -0.000 0.000 0.521 884 E N 1.395 121.261 120.200 -0.557 0.000 2.070 884 E HA -0.371 3.978 4.350 -0.001 0.000 0.197 884 E C 2.141 178.563 176.600 -0.296 0.000 1.004 884 E CA 1.964 58.118 56.400 -0.409 0.000 0.805 884 E CB -0.078 29.394 29.700 -0.380 0.000 0.744 884 E HN 0.750 9.110 8.360 -0.000 0.000 0.451 885 Q N -0.734 118.803 119.800 -0.438 0.000 2.135 885 Q HA -0.219 4.121 4.340 -0.001 0.000 0.204 885 Q C 1.858 177.685 176.000 -0.289 0.000 0.981 885 Q CA 1.977 57.523 55.803 -0.428 0.000 0.856 885 Q CB -0.183 28.198 28.738 -0.595 0.000 0.902 885 Q HN 0.512 8.782 8.270 -0.000 0.000 0.425 886 Y N -0.621 119.703 120.300 0.040 0.000 2.243 886 Y HA -0.019 4.530 4.550 -0.001 0.000 0.293 886 Y C 2.474 178.474 175.900 0.166 0.000 1.124 886 Y CA 0.275 58.442 58.100 0.111 0.000 1.159 886 Y CB -0.396 38.159 38.460 0.158 0.000 1.008 886 Y HN 0.219 8.499 8.280 -0.000 0.000 0.527 887 A N 1.151 124.128 122.820 0.261 0.000 1.865 887 A HA -0.267 4.052 4.320 -0.001 0.000 0.217 887 A C 2.113 179.814 177.584 0.195 0.000 1.191 887 A CA 2.160 54.358 52.037 0.267 0.000 0.623 887 A CB -0.652 18.435 19.000 0.144 0.000 0.826 887 A HN 0.428 8.578 8.150 -0.000 0.000 0.444 888 K N -0.913 119.540 120.400 0.088 0.000 2.044 888 K HA -0.176 4.143 4.320 -0.001 0.000 0.210 888 K C 2.127 178.844 176.600 0.194 0.000 1.049 888 K CA 1.979 58.327 56.287 0.102 0.000 0.927 888 K CB -0.372 32.135 32.500 0.012 0.000 0.713 888 K HN 0.541 8.791 8.250 -0.000 0.000 0.443 889 M N 0.376 120.081 119.600 0.175 0.000 2.108 889 M HA -0.183 4.296 4.480 -0.001 0.000 0.261 889 M C 2.202 178.656 176.300 0.256 0.000 1.066 889 M CA 1.656 57.076 55.300 0.201 0.000 1.107 889 M CB -0.424 32.303 32.600 0.211 0.000 1.356 889 M HN 0.118 8.408 8.290 -0.000 0.000 0.406 890 I N -0.827 119.912 120.570 0.282 0.000 2.202 890 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 890 I C 2.379 178.677 176.117 0.301 0.000 1.091 890 I CA 1.145 62.635 61.300 0.316 0.000 1.368 890 I CB -0.479 37.629 38.000 0.180 0.000 1.058 890 I HN 0.146 8.356 8.210 -0.000 0.000 0.410 891 F N 1.602 121.621 119.950 0.115 0.000 2.087 891 F HA -0.319 4.207 4.527 -0.001 0.000 0.299 891 F C 2.520 178.375 175.800 0.091 0.000 1.100 891 F CA 1.875 59.916 58.000 0.067 0.000 1.226 891 F CB -0.158 38.841 39.000 -0.000 0.000 0.983 891 F HN -0.057 8.243 8.300 -0.000 0.000 0.479 892 M N -0.233 119.462 119.600 0.158 0.000 2.175 892 M HA -0.148 4.331 4.480 -0.001 0.000 0.264 892 M C 2.151 178.464 176.300 0.022 0.000 1.063 892 M CA 1.575 56.900 55.300 0.041 0.000 1.119 892 M CB -1.368 31.308 32.600 0.127 0.000 1.377 892 M HN 0.221 8.511 8.290 -0.000 0.000 0.415 893 E N 1.048 121.302 120.200 0.089 0.000 2.072 893 E HA -0.083 4.266 4.350 -0.001 0.000 0.191 893 E C 2.056 178.686 176.600 0.049 0.000 0.985 893 E CA 1.126 57.564 56.400 0.064 0.000 0.801 893 E CB -0.357 29.396 29.700 0.089 0.000 0.750 893 E HN 0.474 8.834 8.360 -0.000 0.000 0.452 894 L N 0.431 121.713 121.223 0.098 0.000 2.012 894 L HA -0.223 4.117 4.340 -0.001 0.000 0.210 894 L C 2.239 179.223 176.870 0.190 0.000 1.073 894 L CA 1.853 56.790 54.840 0.162 0.000 0.748 894 L CB -0.639 41.544 42.059 0.207 0.000 0.891 894 L HN 0.258 8.488 8.230 -0.000 0.000 0.431 895 N N -0.345 118.380 118.700 0.042 0.000 2.104 895 N HA -0.206 4.534 4.740 -0.001 0.000 0.190 895 N C 1.339 176.890 175.510 0.070 0.000 1.024 895 N CA 1.310 54.389 53.050 0.049 0.000 0.853 895 N CB -0.092 38.290 38.487 -0.176 0.000 1.008 895 N HN 0.309 8.689 8.380 -0.000 0.000 0.424 896 D N 0.754 121.168 120.400 0.023 0.000 2.117 896 D HA -0.067 4.572 4.640 -0.001 0.000 0.197 896 D C 1.953 178.256 176.300 0.005 0.000 0.987 896 D CA 0.876 54.882 54.000 0.011 0.000 0.829 896 D CB -0.363 40.437 40.800 -0.001 0.000 0.961 896 D HN 0.255 8.625 8.370 -0.000 0.000 0.460 897 A N 0.725 123.552 122.820 0.013 0.000 1.902 897 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 897 A C 2.167 179.761 177.584 0.017 0.000 1.181 897 A CA 1.257 53.295 52.037 0.001 0.000 0.623 897 A CB -1.208 17.785 19.000 -0.011 0.000 0.818 897 A HN 0.500 8.650 8.150 -0.000 0.000 0.443 898 W N 1.906 123.073 121.300 -0.221 0.000 2.355 898 W HA -0.245 4.414 4.660 -0.001 0.000 0.309 898 W C 2.409 178.851 176.519 -0.128 0.000 1.206 898 W CA 2.552 59.684 57.345 -0.355 0.000 1.284 898 W CB -0.365 28.531 29.460 -0.940 0.000 1.145 898 W HN 0.524 8.704 8.180 -0.000 0.000 0.502 899 S N 0.239 115.847 115.700 -0.154 0.000 2.382 899 S HA -0.305 4.164 4.470 -0.001 0.000 0.228 899 S C 1.669 176.133 174.600 -0.227 0.000 1.027 899 S CA 1.609 59.678 58.200 -0.218 0.000 0.991 899 S CB -0.786 62.381 63.200 -0.055 0.000 0.823 899 S HN 0.554 8.864 8.310 -0.000 0.000 0.469 900 E N 0.726 120.841 120.200 -0.142 0.000 2.051 900 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 900 E C 1.820 178.330 176.600 -0.149 0.000 0.991 900 E CA 1.184 57.514 56.400 -0.117 0.000 0.799 900 E CB -0.478 29.186 29.700 -0.061 0.000 0.748 900 E HN 0.525 8.885 8.360 -0.000 0.000 0.449 901 F N 1.868 121.630 119.950 -0.314 0.000 2.095 901 F HA -0.180 4.346 4.527 -0.002 0.000 0.298 901 F C 2.027 177.546 175.800 -0.469 0.000 1.104 901 F CA 2.075 59.859 58.000 -0.360 0.000 1.232 901 F CB -0.176 38.599 39.000 -0.374 0.000 0.987 901 F HN 0.074 8.374 8.300 -0.000 0.000 0.475 902 E N -0.096 119.681 120.200 -0.704 0.000 2.110 902 E HA -0.237 4.113 4.350 -0.001 0.000 0.193 902 E C 1.866 178.194 176.600 -0.452 0.000 0.988 902 E CA 1.143 57.125 56.400 -0.697 0.000 0.804 902 E CB -0.259 29.035 29.700 -0.677 0.000 0.745 902 E HN 0.450 8.810 8.360 -0.000 0.000 0.458 903 N N 1.129 119.624 118.700 -0.341 0.000 2.149 903 N HA -0.128 4.611 4.740 -0.001 0.000 0.188 903 N C 0.666 176.033 175.510 -0.239 0.000 1.019 903 N CA 0.792 53.701 53.050 -0.235 0.000 0.857 903 N CB -0.225 38.159 38.487 -0.171 0.000 0.997 903 N HN 0.271 8.651 8.380 -0.000 0.000 0.426 904 Q N 0.000 119.619 119.800 -0.302 0.000 2.315 904 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 904 Q CA 0.000 55.640 55.803 -0.271 0.000 1.022 904 Q CB 0.000 28.535 28.738 -0.338 0.000 1.108 904 Q HN 0.000 8.270 8.270 -0.000 0.000 0.481