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 2ke7_1_A DATA FIRST_RESID 814 DATA SEQUENCE QTVGQWLESI GLPQYENHLM ANGFDNVQFM GSNVMEDQDL LEIGILNSGH DATA SEQUENCE RQRILQAIQL LPK 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 814 Q HA 0.000 4.353 4.340 0.022 0.000 0.214 814 Q C 0.000 176.018 176.000 0.030 0.000 1.003 814 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 814 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 815 T N 0.412 114.989 114.554 0.040 0.000 2.788 815 T HA 0.070 4.440 4.350 0.034 0.000 0.287 815 T C 0.480 175.228 174.700 0.079 0.000 1.007 815 T CA -0.904 61.224 62.100 0.047 0.000 1.005 815 T CB 0.827 69.723 68.868 0.045 0.000 1.012 815 T HN -0.160 8.104 8.240 0.040 0.000 0.530 816 V N 1.271 121.243 119.914 0.097 0.000 2.458 816 V HA -0.345 3.893 4.120 0.196 0.000 0.287 816 V C -0.402 175.799 176.094 0.178 0.000 1.009 816 V CA 1.408 63.809 62.300 0.167 0.000 1.091 816 V CB -1.659 30.276 31.823 0.186 0.000 0.960 816 V HN 0.536 8.774 8.190 0.080 0.000 0.476 817 G N 6.130 115.057 108.800 0.212 0.000 4.099 817 G HA2 -0.063 3.982 3.960 0.142 0.000 0.114 817 G HA3 -0.063 3.965 3.960 0.113 0.000 0.114 817 G C 0.307 175.291 174.900 0.139 0.000 1.603 817 G CA 1.200 46.390 45.100 0.150 0.000 1.010 817 G HN -0.283 8.175 8.290 0.280 0.000 0.324 818 Q N 3.200 123.077 119.800 0.129 0.000 2.152 818 Q HA -0.336 4.233 4.340 0.065 -0.190 0.206 818 Q C 1.675 177.765 176.000 0.149 0.000 0.985 818 Q CA 3.426 59.294 55.803 0.108 0.000 0.863 818 Q CB 0.276 29.073 28.738 0.098 0.000 0.904 818 Q HN 0.221 8.563 8.270 0.120 0.000 0.422 819 W N -0.404 120.904 121.300 0.013 0.000 2.333 819 W HA -0.284 4.379 4.660 0.005 0.000 0.316 819 W C 1.322 177.847 176.519 0.010 0.000 1.215 819 W CA 4.318 61.669 57.345 0.010 0.000 1.278 819 W CB -0.652 28.816 29.460 0.013 0.000 1.154 819 W HN 0.169 8.540 8.180 0.349 0.019 0.486 820 L N -3.391 117.790 121.223 -0.070 0.000 2.056 820 L HA -0.540 3.472 4.340 -0.547 0.000 0.207 820 L C 2.278 179.035 176.870 -0.188 0.000 1.078 820 L CA 3.179 57.869 54.840 -0.250 0.000 0.749 820 L CB -0.595 41.441 42.059 -0.039 0.000 0.901 820 L HN -0.549 7.719 8.230 0.199 0.082 0.433 821 E N 0.043 120.194 120.200 -0.082 0.000 2.110 821 E HA -0.341 3.951 4.350 -0.096 0.000 0.193 821 E C 3.270 179.818 176.600 -0.086 0.000 0.988 821 E CA 3.127 59.483 56.400 -0.074 0.000 0.804 821 E CB -0.380 29.306 29.700 -0.024 0.000 0.745 821 E HN 0.543 8.716 8.360 -0.015 0.178 0.458 822 S N 1.495 117.152 115.700 -0.072 0.000 2.353 822 S HA -0.284 4.164 4.470 -0.036 0.000 0.222 822 S C 1.807 176.337 174.600 -0.117 0.000 1.035 822 S CA 3.412 61.575 58.200 -0.063 0.000 1.025 822 S CB -0.101 63.092 63.200 -0.011 0.000 0.902 822 S HN 0.659 8.722 8.310 -0.045 0.220 0.440 823 I N -7.046 113.394 120.570 -0.216 0.000 3.444 823 I HA 0.065 4.135 4.170 -0.167 0.000 0.287 823 I C 0.289 176.285 176.117 -0.202 0.000 1.302 823 I CA -0.216 60.945 61.300 -0.231 0.000 1.368 823 I CB -0.730 37.051 38.000 -0.365 0.000 1.048 823 I HN -0.661 7.372 8.210 -0.295 0.000 0.487 824 G N 0.037 108.731 108.800 -0.176 0.000 2.295 824 G HA2 -0.303 3.660 3.960 -0.133 0.000 0.287 824 G HA3 -0.303 3.576 3.960 -0.135 0.000 0.287 824 G C -0.317 174.443 174.900 -0.233 0.000 1.055 824 G CA 0.564 45.568 45.100 -0.162 0.000 0.922 824 G HN -0.043 7.967 8.290 -0.160 0.183 0.503 825 L N -1.155 119.904 121.223 -0.273 0.000 2.678 825 L HA 0.306 4.354 4.340 -0.485 0.000 0.250 825 L C -2.117 174.527 176.870 -0.377 0.000 1.455 825 L CA -3.042 51.564 54.840 -0.390 0.000 0.823 825 L CB 0.651 42.519 42.059 -0.318 0.000 1.107 825 L HN 0.447 8.407 8.230 -0.241 0.125 0.514 826 P HA -0.079 4.266 4.420 -0.124 0.000 0.271 826 P C -0.136 176.976 177.300 -0.313 0.000 1.244 826 P CA 0.167 63.142 63.100 -0.209 0.000 0.793 826 P CB 0.526 32.145 31.700 -0.136 0.000 0.984 827 Q N -8.851 110.874 119.800 -0.126 0.000 2.342 827 Q HA -0.441 4.053 4.340 0.058 -0.120 0.196 827 Q C -0.071 176.048 176.000 0.197 0.000 0.629 827 Q CA 2.309 58.096 55.803 -0.026 0.000 1.365 827 Q CB -1.966 26.708 28.738 -0.108 0.000 1.406 827 Q HN 0.447 8.914 8.270 -0.048 -0.226 0.840 828 Y N -3.533 116.849 120.300 0.137 0.000 2.458 828 Y HA 0.272 4.970 4.550 0.246 0.000 0.256 828 Y C 1.288 177.308 175.900 0.201 0.000 1.159 828 Y CA -0.852 57.339 58.100 0.151 0.000 1.261 828 Y CB 0.148 38.594 38.460 -0.022 0.000 1.119 828 Y HN -0.211 8.010 8.280 0.032 0.078 0.524 829 E N 1.593 121.972 120.200 0.299 0.000 2.016 829 E HA -0.504 4.002 4.350 0.259 0.000 0.190 829 E C 1.486 178.211 176.600 0.210 0.000 0.985 829 E CA 3.316 59.855 56.400 0.232 0.000 0.802 829 E CB -1.095 28.699 29.700 0.156 0.000 0.762 829 E HN 0.604 9.047 8.360 0.230 0.055 0.448 830 N N -0.424 118.374 118.700 0.163 0.000 2.094 830 N HA -0.330 4.451 4.740 0.069 0.000 0.191 830 N C 2.380 177.938 175.510 0.079 0.000 1.023 830 N CA 3.533 56.631 53.050 0.080 0.000 0.857 830 N CB -0.571 37.917 38.487 0.002 0.000 1.013 830 N HN 0.294 8.772 8.380 0.163 0.000 0.426 831 H N 1.035 120.209 119.070 0.173 0.000 2.290 831 H HA -0.311 4.336 4.556 0.152 0.000 0.298 831 H C 2.587 178.029 175.328 0.190 0.000 1.087 831 H CA 4.220 60.378 56.048 0.183 0.000 1.291 831 H CB 0.018 29.924 29.762 0.241 0.000 1.369 831 H HN -0.392 8.026 8.280 0.349 0.071 0.492 832 L N -0.923 120.512 121.223 0.354 0.000 1.989 832 L HA -0.527 4.079 4.340 0.442 0.000 0.211 832 L C 2.029 179.072 176.870 0.288 0.000 1.071 832 L CA 4.188 59.243 54.840 0.358 0.000 0.749 832 L CB -0.322 41.933 42.059 0.327 0.000 0.890 832 L HN 0.305 8.650 8.230 0.376 0.111 0.431 833 M N -0.899 118.819 119.600 0.197 0.000 2.080 833 M HA -0.372 4.178 4.480 0.117 0.000 0.260 833 M C 3.091 179.439 176.300 0.080 0.000 1.068 833 M CA 1.874 57.245 55.300 0.120 0.000 1.109 833 M CB -1.575 31.076 32.600 0.086 0.000 1.342 833 M HN 0.477 8.780 8.290 0.200 0.107 0.405 834 A N -0.513 122.351 122.820 0.073 0.000 1.978 834 A HA -0.260 4.068 4.320 0.014 0.000 0.220 834 A C 1.349 178.958 177.584 0.043 0.000 1.170 834 A CA 2.776 54.835 52.037 0.036 0.000 0.636 834 A CB -0.915 18.087 19.000 0.003 0.000 0.810 834 A HN 0.829 8.838 8.150 0.087 0.194 0.448 835 N N -3.872 114.884 118.700 0.093 0.000 2.383 835 N HA -0.081 4.661 4.740 0.003 0.000 0.192 835 N C 0.128 175.557 175.510 -0.134 0.000 1.141 835 N CA -0.354 52.716 53.050 0.034 0.000 0.851 835 N CB 0.681 39.296 38.487 0.214 0.000 0.976 835 N HN -0.367 7.977 8.380 0.159 0.131 0.465 836 G N -1.957 106.811 108.800 -0.053 0.000 2.179 836 G HA2 -0.403 3.589 3.960 -0.032 0.000 0.257 836 G HA3 -0.403 3.468 3.960 -0.148 0.000 0.257 836 G C -0.327 174.504 174.900 -0.116 0.000 1.010 836 G CA 0.857 45.901 45.100 -0.094 0.000 0.736 836 G HN 0.045 8.099 8.290 0.017 0.246 0.513 837 F N 0.629 120.608 119.950 0.048 0.000 2.420 837 F HA -0.044 4.509 4.527 0.044 0.000 0.352 837 F C -1.495 174.333 175.800 0.046 0.000 1.108 837 F CA 0.913 58.946 58.000 0.054 0.000 1.162 837 F CB 0.592 39.641 39.000 0.081 0.000 1.118 837 F HN 0.342 8.612 8.300 0.185 0.141 0.510 838 D N 3.292 123.865 120.400 0.288 0.000 2.579 838 D HA 0.059 4.784 4.640 0.141 0.000 0.257 838 D C -1.722 174.637 176.300 0.099 0.000 1.176 838 D CA -1.615 52.470 54.000 0.143 0.000 0.914 838 D CB 3.667 44.507 40.800 0.066 0.000 1.431 838 D HN 0.164 8.747 8.370 0.355 0.000 0.454 839 N N 0.423 119.144 118.700 0.034 0.000 2.568 839 N HA -0.317 4.412 4.740 -0.019 0.000 0.277 839 N C 0.930 176.402 175.510 -0.065 0.000 1.200 839 N CA 0.840 53.892 53.050 0.003 0.000 0.702 839 N CB -0.058 38.450 38.487 0.034 0.000 0.889 839 N HN 0.306 8.707 8.380 0.035 0.000 0.546 840 V N -1.557 118.220 119.914 -0.230 0.000 2.370 840 V HA -0.527 3.204 4.120 -0.648 0.000 0.252 840 V C 0.838 176.619 176.094 -0.522 0.000 1.068 840 V CA 3.020 64.946 62.300 -0.624 0.000 1.061 840 V CB -0.669 30.488 31.823 -1.110 0.000 0.656 840 V HN 0.279 8.370 8.190 -0.165 0.000 0.455 841 Q N 0.663 120.283 119.800 -0.300 0.000 2.002 841 Q HA -0.376 3.813 4.340 -0.252 0.000 0.204 841 Q C 1.922 177.860 176.000 -0.103 0.000 0.988 841 Q CA 3.090 58.781 55.803 -0.187 0.000 0.843 841 Q CB -0.544 28.144 28.738 -0.082 0.000 0.908 841 Q HN -0.424 7.690 8.270 -0.236 0.014 0.420 842 F N 1.125 120.995 119.950 -0.133 0.000 2.091 842 F HA -0.452 4.037 4.527 -0.062 0.000 0.299 842 F C 2.501 178.253 175.800 -0.081 0.000 1.103 842 F CA 3.732 61.686 58.000 -0.077 0.000 1.228 842 F CB 0.072 39.050 39.000 -0.036 0.000 0.984 842 F HN 0.647 9.620 8.300 0.161 -0.577 0.477 843 M N -0.969 118.662 119.600 0.052 0.000 2.082 843 M HA -0.519 4.000 4.480 0.065 0.000 0.258 843 M C 2.327 178.524 176.300 -0.172 0.000 1.071 843 M CA 4.061 59.321 55.300 -0.067 0.000 1.103 843 M CB -0.129 32.330 32.600 -0.235 0.000 1.307 843 M HN 0.438 8.773 8.290 0.070 -0.002 0.409 844 G N -3.788 104.866 108.800 -0.243 0.000 2.535 844 G HA2 -0.219 3.657 3.960 -0.140 0.000 0.218 844 G HA3 -0.219 3.615 3.960 -0.209 0.000 0.218 844 G C 0.330 175.134 174.900 -0.161 0.000 1.122 844 G CA 1.764 46.750 45.100 -0.189 0.000 0.769 844 G HN 0.660 8.637 8.290 -0.319 0.122 0.549 845 S N -2.239 113.332 115.700 -0.215 0.000 2.539 845 S HA 0.119 4.480 4.470 -0.181 0.000 0.221 845 S C -1.076 173.331 174.600 -0.321 0.000 0.987 845 S CA 0.595 58.643 58.200 -0.253 0.000 0.929 845 S CB 0.347 63.368 63.200 -0.298 0.000 0.832 845 S HN -0.251 7.712 8.310 -0.234 0.206 0.492 846 N N 0.682 119.216 118.700 -0.276 0.000 2.631 846 N HA 0.087 4.684 4.740 -0.237 0.000 0.255 846 N C -1.173 174.297 175.510 -0.066 0.000 1.037 846 N CA 0.889 53.808 53.050 -0.220 0.000 0.919 846 N CB 2.878 41.209 38.487 -0.260 0.000 1.708 846 N HN -0.124 7.913 8.380 -0.217 0.213 0.530 847 V N 0.793 120.691 119.914 -0.026 0.000 2.347 847 V HA 0.214 4.355 4.120 0.035 0.000 0.280 847 V C -2.010 174.062 176.094 -0.036 0.000 1.021 847 V CA -0.405 61.905 62.300 0.015 0.000 0.847 847 V CB 0.895 32.783 31.823 0.108 0.000 0.990 847 V HN 0.090 8.133 8.190 -0.046 0.120 0.444 848 M N 7.958 127.548 119.600 -0.017 0.000 2.060 848 M HA 0.284 4.749 4.480 -0.026 0.000 0.275 848 M C -1.283 175.015 176.300 -0.004 0.000 0.919 848 M CA -0.110 55.179 55.300 -0.019 0.000 0.970 848 M CB 0.935 33.522 32.600 -0.022 0.000 1.670 848 M HN 0.305 8.594 8.290 -0.001 0.000 0.440 849 E N 2.367 122.565 120.200 -0.002 0.000 2.388 849 E HA 0.064 4.417 4.350 0.004 0.000 0.281 849 E C -1.378 175.222 176.600 0.001 0.000 1.046 849 E CA -0.200 56.204 56.400 0.006 0.000 0.825 849 E CB 4.099 33.813 29.700 0.022 0.000 1.243 849 E HN -0.450 7.902 8.360 -0.013 0.000 0.438 850 D N 1.573 121.973 120.400 0.001 0.000 2.103 850 D HA -0.263 4.369 4.640 -0.014 0.000 0.199 850 D C 0.999 177.300 176.300 0.001 0.000 0.978 850 D CA 3.380 57.377 54.000 -0.005 0.000 0.829 850 D CB 0.436 41.234 40.800 -0.004 0.000 0.981 850 D HN 0.418 8.791 8.370 0.004 0.000 0.464 851 Q N -1.695 118.113 119.800 0.014 0.000 2.152 851 Q HA -0.392 3.960 4.340 0.019 0.000 0.206 851 Q C 1.804 177.830 176.000 0.043 0.000 0.985 851 Q CA 3.375 59.194 55.803 0.026 0.000 0.863 851 Q CB -0.878 27.879 28.738 0.031 0.000 0.904 851 Q HN 0.423 8.702 8.270 0.014 0.000 0.422 852 D N -1.228 119.204 120.400 0.054 0.000 2.117 852 D HA -0.280 4.455 4.640 0.158 0.000 0.197 852 D C 1.969 178.301 176.300 0.054 0.000 0.987 852 D CA 4.436 58.494 54.000 0.097 0.000 0.829 852 D CB -0.389 40.463 40.800 0.086 0.000 0.961 852 D HN 0.256 8.637 8.370 0.041 0.013 0.460 853 L N -0.735 120.480 121.223 -0.013 0.000 2.042 853 L HA -0.375 3.901 4.340 -0.106 0.000 0.210 853 L C 1.958 178.797 176.870 -0.052 0.000 1.076 853 L CA 2.932 57.730 54.840 -0.070 0.000 0.749 853 L CB -0.462 41.544 42.059 -0.088 0.000 0.893 853 L HN -0.466 7.652 8.230 -0.012 0.105 0.432 854 L N -0.768 120.447 121.223 -0.013 0.000 2.046 854 L HA -0.318 4.013 4.340 -0.016 0.000 0.208 854 L C 2.581 179.477 176.870 0.043 0.000 1.077 854 L CA 2.645 57.488 54.840 0.004 0.000 0.747 854 L CB -1.277 40.790 42.059 0.012 0.000 0.896 854 L HN -0.136 7.996 8.230 -0.004 0.096 0.432 855 E N -1.417 118.828 120.200 0.075 0.000 2.049 855 E HA -0.366 4.038 4.350 0.090 0.000 0.198 855 E C 2.226 178.915 176.600 0.149 0.000 1.007 855 E CA 2.825 59.295 56.400 0.117 0.000 0.809 855 E CB -0.063 29.740 29.700 0.171 0.000 0.749 855 E HN 0.295 8.487 8.360 0.070 0.210 0.450 856 I N -7.353 113.320 120.570 0.172 0.000 2.916 856 I HA -0.290 4.145 4.170 0.272 -0.102 0.267 856 I C -0.020 176.210 176.117 0.188 0.000 1.263 856 I CA 0.962 62.386 61.300 0.208 0.000 1.471 856 I CB -0.349 37.748 38.000 0.161 0.000 1.089 856 I HN -0.110 8.188 8.210 0.147 0.000 0.468 857 G N -3.114 105.740 108.800 0.089 0.000 2.134 857 G HA2 -0.291 3.783 3.960 0.075 0.000 0.209 857 G HA3 -0.291 3.803 3.960 0.223 0.000 0.209 857 G C -0.168 174.675 174.900 -0.094 0.000 0.993 857 G CA -0.287 44.861 45.100 0.079 0.000 0.669 857 G HN -0.299 7.882 8.290 0.061 0.145 0.519 858 I N 2.075 122.520 120.570 -0.209 0.000 2.460 858 I HA -0.108 3.798 4.170 -0.440 0.000 0.297 858 I C -0.138 175.899 176.117 -0.133 0.000 1.139 858 I CA -0.926 60.173 61.300 -0.334 0.000 1.340 858 I CB -2.890 34.825 38.000 -0.475 0.000 1.444 858 I HN 0.341 8.365 8.210 -0.154 0.093 0.557 859 L N 8.264 129.449 121.223 -0.063 0.000 2.004 859 L HA -0.236 4.083 4.340 -0.035 0.000 0.205 859 L C 0.354 177.187 176.870 -0.061 0.000 1.089 859 L CA 1.897 56.713 54.840 -0.041 0.000 0.756 859 L CB -0.110 41.937 42.059 -0.020 0.000 0.900 859 L HN -0.484 7.724 8.230 -0.036 0.000 0.440 860 N N -1.328 117.308 118.700 -0.106 0.000 2.160 860 N HA -0.243 4.407 4.740 -0.151 0.000 0.283 860 N C 1.067 176.526 175.510 -0.085 0.000 1.363 860 N CA 0.820 53.758 53.050 -0.186 0.000 0.848 860 N CB 0.457 38.606 38.487 -0.564 0.000 1.127 860 N HN -0.126 8.194 8.380 -0.100 0.000 0.493 861 S N 6.598 122.264 115.700 -0.057 0.000 2.387 861 S HA -0.296 4.162 4.470 -0.021 0.000 0.230 861 S C 1.613 176.218 174.600 0.007 0.000 1.035 861 S CA 4.262 62.448 58.200 -0.022 0.000 1.014 861 S CB 0.022 63.210 63.200 -0.021 0.000 0.836 861 S HN 0.475 8.746 8.310 -0.064 0.000 0.466 862 G N 1.913 110.720 108.800 0.011 0.000 2.476 862 G HA2 -0.200 3.787 3.960 0.045 0.000 0.218 862 G HA3 -0.200 3.841 3.960 0.079 -0.034 0.218 862 G C 1.339 176.340 174.900 0.168 0.000 1.164 862 G CA 2.065 47.208 45.100 0.071 0.000 0.768 862 G HN 0.440 8.748 8.290 -0.030 -0.037 0.560 863 H N 3.155 122.227 119.070 0.002 0.000 2.321 863 H HA -0.412 4.163 4.556 0.031 0.000 0.300 863 H C 2.654 177.943 175.328 -0.066 0.000 1.087 863 H CA 2.832 58.893 56.048 0.021 0.000 1.319 863 H CB 0.207 30.056 29.762 0.144 0.000 1.379 863 H HN 0.339 9.010 8.280 0.157 -0.297 0.501 864 R N -1.300 119.234 120.500 0.055 0.000 2.094 864 R HA -0.538 3.743 4.340 -0.099 0.000 0.239 864 R C 2.564 178.849 176.300 -0.025 0.000 1.137 864 R CA 4.485 60.562 56.100 -0.037 0.000 0.943 864 R CB -0.440 29.838 30.300 -0.038 0.000 0.850 864 R HN 0.598 8.737 8.270 0.074 0.175 0.433 865 Q N -1.460 118.339 119.800 -0.001 0.000 2.061 865 Q HA -0.354 3.982 4.340 -0.006 0.000 0.204 865 Q C 2.707 178.699 176.000 -0.014 0.000 0.984 865 Q CA 3.487 59.288 55.803 -0.003 0.000 0.846 865 Q CB -0.298 28.444 28.738 0.006 0.000 0.902 865 Q HN 0.784 8.931 8.270 0.014 0.131 0.421 866 R N -0.077 120.414 120.500 -0.016 0.000 2.083 866 R HA -0.329 3.981 4.340 -0.049 0.000 0.237 866 R C 2.801 179.034 176.300 -0.111 0.000 1.137 866 R CA 3.618 59.682 56.100 -0.060 0.000 0.951 866 R CB -0.161 30.093 30.300 -0.077 0.000 0.851 866 R HN 0.342 8.440 8.270 0.016 0.181 0.434 867 I N -0.064 120.425 120.570 -0.134 0.000 2.208 867 I HA -0.427 3.526 4.170 -0.361 0.000 0.245 867 I C 2.048 178.157 176.117 -0.015 0.000 1.097 867 I CA 3.341 64.533 61.300 -0.180 0.000 1.363 867 I CB -0.949 36.932 38.000 -0.199 0.000 1.051 867 I HN 0.679 8.706 8.210 -0.099 0.123 0.413 868 L N 0.501 121.719 121.223 -0.009 0.000 2.012 868 L HA -0.466 3.898 4.340 0.039 0.000 0.210 868 L C 1.968 178.867 176.870 0.048 0.000 1.073 868 L CA 3.973 58.828 54.840 0.024 0.000 0.748 868 L CB -0.440 41.621 42.059 0.003 0.000 0.891 868 L HN 0.717 8.742 8.230 -0.035 0.185 0.431 869 Q N -2.084 117.730 119.800 0.023 0.000 2.167 869 Q HA -0.311 4.323 4.340 0.036 -0.273 0.202 869 Q C 2.663 178.709 176.000 0.077 0.000 0.970 869 Q CA 2.798 58.621 55.803 0.032 0.000 0.855 869 Q CB -0.144 28.596 28.738 0.004 0.000 0.911 869 Q HN 0.550 8.633 8.270 -0.001 0.186 0.438 870 A N 0.397 123.257 122.820 0.067 0.000 1.883 870 A HA -0.318 4.063 4.320 0.102 0.000 0.217 870 A C 2.237 180.190 177.584 0.615 0.000 1.186 870 A CA 3.338 55.473 52.037 0.163 0.000 0.624 870 A CB -0.532 18.236 19.000 -0.388 0.000 0.822 870 A HN 0.579 8.488 8.150 -0.005 0.238 0.444 871 I N -5.469 115.446 120.570 0.575 0.000 2.315 871 I HA -0.514 3.789 4.170 0.221 0.000 0.248 871 I C 2.500 178.693 176.117 0.127 0.000 1.117 871 I CA 2.972 64.454 61.300 0.304 0.000 1.404 871 I CB -0.536 37.547 38.000 0.138 0.000 1.071 871 I HN 0.162 8.634 8.210 0.437 0.000 0.419 872 Q N -1.203 118.664 119.800 0.113 0.000 2.181 872 Q HA -0.341 4.015 4.340 0.028 0.000 0.205 872 Q C 1.630 177.669 176.000 0.065 0.000 0.980 872 Q CA 2.641 58.479 55.803 0.058 0.000 0.862 872 Q CB -0.196 28.568 28.738 0.043 0.000 0.905 872 Q HN -0.348 7.928 8.270 0.132 0.073 0.429 873 L N -3.521 117.771 121.223 0.115 0.000 2.201 873 L HA -0.186 4.196 4.340 0.071 0.000 0.212 873 L C 0.255 177.178 176.870 0.089 0.000 1.105 873 L CA 1.347 56.253 54.840 0.110 0.000 0.775 873 L CB 0.102 42.255 42.059 0.156 0.000 0.913 873 L HN -0.249 7.854 8.230 0.162 0.223 0.440 874 L N -1.213 120.057 121.223 0.078 0.000 2.410 874 L HA 0.017 4.359 4.340 0.002 0.000 0.273 874 L C -2.119 174.735 176.870 -0.026 0.000 1.144 874 L CA -1.391 53.442 54.840 -0.011 0.000 0.863 874 L CB -1.203 40.775 42.059 -0.134 0.000 1.140 874 L HN -0.702 7.443 8.230 0.118 0.156 0.463 875 P HA -0.140 4.272 4.420 -0.014 0.000 0.266 875 P C -1.358 175.915 177.300 -0.044 0.000 1.180 875 P CA 0.400 63.486 63.100 -0.025 0.000 0.765 875 P CB 0.456 32.144 31.700 -0.020 0.000 0.806 876 K N 0.000 120.376 120.400 -0.040 0.000 2.780 876 K HA 0.000 4.276 4.320 -0.073 0.000 0.191 876 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 876 K CB 0.000 32.474 32.500 -0.044 0.000 1.064 876 K HN 0.000 8.233 8.250 -0.028 0.000 0.543