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 1imo_1_A DATA FIRST_RESID 835 DATA SEQUENCE GSADETLCQT KVLLDIFTGV RLYLPPSTPD FSRLRRYFVA FDGDLVQEFD DATA SEQUENCE MTSATHVLGS RDKNPAAQQV SPEWIWACIR KRRLVAPC 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 835 G HA2 0.000 nan 3.960 nan 0.000 0.244 835 G HA3 0.000 3.857 3.960 -0.172 0.000 0.244 835 G C 0.000 174.722 174.900 -0.297 0.000 0.946 835 G CA 0.000 44.976 45.100 -0.207 0.000 0.502 836 S N 1.938 117.391 115.700 -0.413 0.000 2.398 836 S HA -0.049 4.230 4.470 -0.318 0.000 0.220 836 S C 1.746 175.951 174.600 -0.658 0.000 1.046 836 S CA 0.273 58.182 58.200 -0.485 0.000 0.953 836 S CB 0.640 63.514 63.200 -0.542 0.000 0.856 836 S HN 0.090 8.140 8.310 -0.434 0.000 0.506 837 A N 2.289 124.427 122.820 -1.137 0.000 1.882 837 A HA -0.318 3.195 4.320 -1.345 0.000 0.220 837 A C 1.298 178.631 177.584 -0.418 0.000 1.253 837 A CA 3.053 54.441 52.037 -1.082 0.000 0.664 837 A CB -1.197 17.227 19.000 -0.959 0.000 0.838 837 A HN 0.115 7.433 8.150 -1.386 0.000 0.460 838 D N -2.065 118.157 120.400 -0.297 0.000 2.228 838 D HA -0.251 4.318 4.640 -0.118 0.000 0.203 838 D C 1.662 177.879 176.300 -0.140 0.000 0.988 838 D CA 2.723 56.626 54.000 -0.162 0.000 0.864 838 D CB -0.594 40.130 40.800 -0.127 0.000 0.928 838 D HN 0.321 8.493 8.370 -0.329 0.000 0.469 839 E N -3.331 116.763 120.200 -0.176 0.000 2.318 839 E HA -0.059 4.236 4.350 -0.092 0.000 0.193 839 E C 0.592 177.131 176.600 -0.102 0.000 0.998 839 E CA 1.721 58.046 56.400 -0.125 0.000 0.859 839 E CB 0.764 30.387 29.700 -0.130 0.000 0.812 839 E HN 0.159 8.196 8.360 -0.248 0.174 0.492 840 T N 0.520 114.996 114.554 -0.130 0.000 2.990 840 T HA 0.001 4.337 4.350 -0.023 0.000 0.237 840 T C 1.688 176.384 174.700 -0.006 0.000 1.009 840 T CA 1.806 63.880 62.100 -0.043 0.000 1.195 840 T CB 0.438 69.314 68.868 0.012 0.000 0.885 840 T HN -0.023 7.814 8.240 -0.221 0.270 0.424 841 L N 1.769 122.986 121.223 -0.010 0.000 2.642 841 L HA -0.147 4.214 4.340 0.036 0.000 0.236 841 L C 0.327 177.193 176.870 -0.006 0.000 1.169 841 L CA 1.686 56.536 54.840 0.015 0.000 0.851 841 L CB -0.783 41.296 42.059 0.034 0.000 0.968 841 L HN 0.405 8.481 8.230 -0.073 0.110 0.453 842 C N -3.171 116.112 119.300 -0.028 0.000 2.421 842 C HA -0.339 4.105 4.460 -0.026 0.000 0.296 842 C C 0.668 175.652 174.990 -0.010 0.000 1.470 842 C CA 0.784 59.786 59.018 -0.026 0.000 1.779 842 C CB -0.373 27.344 27.740 -0.038 0.000 1.715 842 C HN -0.481 7.703 8.230 -0.047 0.018 0.564 843 Q N 0.855 120.656 119.800 0.001 0.000 2.923 843 Q HA 0.196 4.538 4.340 0.003 0.000 0.363 843 Q C -0.403 175.608 176.000 0.018 0.000 1.159 843 Q CA -1.277 54.531 55.803 0.008 0.000 1.073 843 Q CB -1.549 27.195 28.738 0.010 0.000 1.364 843 Q HN -0.544 7.625 8.270 0.005 0.103 0.466 844 T N 1.662 116.225 114.554 0.015 0.000 12.278 844 T HA -0.472 3.888 4.350 0.017 0.000 0.418 844 T C 0.020 174.739 174.700 0.033 0.000 1.446 844 T CA 3.645 65.758 62.100 0.021 0.000 2.394 844 T CB -0.179 68.701 68.868 0.021 0.000 2.852 844 T HN 0.081 8.266 8.240 0.008 0.060 0.835 845 K N -2.566 117.862 120.400 0.047 0.000 2.343 845 K HA 0.079 4.419 4.320 0.033 0.000 0.168 845 K C -0.990 175.694 176.600 0.140 0.000 1.857 845 K CA -0.392 55.938 56.287 0.072 0.000 1.014 845 K CB 1.925 34.481 32.500 0.093 0.000 1.735 845 K HN -0.414 7.763 8.250 0.047 0.101 0.527 846 V N -3.246 116.727 119.914 0.099 0.000 0.690 846 V HA -0.528 3.627 4.120 0.058 0.000 0.092 846 V C -0.726 175.453 176.094 0.142 0.000 0.778 846 V CA 2.421 64.783 62.300 0.103 0.000 3.099 846 V CB -0.629 31.251 31.823 0.095 0.000 0.188 846 V HN 0.096 8.151 8.190 0.063 0.172 0.082 847 L N -5.067 116.225 121.223 0.115 0.000 8.729 847 L HA -0.187 3.958 4.340 -0.325 0.000 0.054 847 L C -1.073 175.697 176.870 -0.167 0.000 1.176 847 L CA 0.297 55.090 54.840 -0.080 0.000 1.014 847 L CB -1.028 41.041 42.059 0.016 0.000 3.189 847 L HN -0.305 8.011 8.230 0.144 0.000 1.335 848 L N -3.999 117.125 121.223 -0.165 0.000 3.872 848 L HA -0.140 4.148 4.340 -0.087 0.000 0.200 848 L C -1.347 175.423 176.870 -0.168 0.000 1.030 848 L CA 0.230 54.989 54.840 -0.136 0.000 1.023 848 L CB 0.824 42.809 42.059 -0.123 0.000 1.304 848 L HN -0.235 7.894 8.230 -0.169 0.000 0.361 849 D N 1.276 121.601 120.400 -0.125 0.000 2.982 849 D HA 0.046 4.626 4.640 -0.100 0.000 0.238 849 D C -0.036 176.166 176.300 -0.163 0.000 1.168 849 D CA -0.458 53.473 54.000 -0.114 0.000 0.947 849 D CB -2.547 38.208 40.800 -0.075 0.000 1.147 849 D HN 0.223 8.532 8.370 -0.101 0.000 0.450 850 I N -0.895 119.520 120.570 -0.259 0.000 2.716 850 I HA -0.189 3.766 4.170 -0.337 0.013 0.222 850 I C 1.759 177.648 176.117 -0.381 0.000 1.055 850 I CA 0.848 61.907 61.300 -0.402 0.000 1.397 850 I CB -0.490 37.131 38.000 -0.632 0.000 1.230 850 I HN -0.250 7.695 8.210 -0.277 0.100 0.412 851 F N -3.031 116.748 119.950 -0.285 0.000 2.678 851 F HA -0.109 4.339 4.527 -0.131 0.000 0.298 851 F C -0.770 174.973 175.800 -0.094 0.000 1.337 851 F CA -1.325 56.565 58.000 -0.183 0.000 1.460 851 F CB -2.661 36.186 39.000 -0.256 0.000 1.106 851 F HN 0.020 7.845 8.300 -0.792 0.000 0.562 852 T N 3.600 118.119 114.554 -0.058 0.000 2.542 852 T HA -0.339 3.994 4.350 -0.029 0.000 0.246 852 T C 0.759 175.462 174.700 0.005 0.000 1.052 852 T CA 2.507 64.591 62.100 -0.027 0.000 1.251 852 T CB 0.101 68.948 68.868 -0.034 0.000 1.031 852 T HN 0.345 8.304 8.240 -0.123 0.207 0.498 853 G N 5.132 113.936 108.800 0.006 0.000 2.166 853 G HA2 -0.278 3.691 3.960 0.014 0.000 0.260 853 G HA3 -0.278 3.696 3.960 0.023 0.000 0.260 853 G C -0.812 174.088 174.900 0.000 0.000 0.986 853 G CA 0.137 45.245 45.100 0.015 0.000 0.683 853 G HN 0.237 8.527 8.290 -0.000 0.000 0.527 854 V N 2.127 122.021 119.914 -0.035 0.000 2.389 854 V HA -0.052 3.813 4.120 -0.425 0.000 0.264 854 V C -1.170 174.804 176.094 -0.199 0.000 1.049 854 V CA -0.170 61.971 62.300 -0.265 0.000 0.932 854 V CB -0.022 31.790 31.823 -0.019 0.000 1.011 854 V HN 0.453 8.445 8.190 -0.001 0.197 0.475 855 R N 8.200 128.606 120.500 -0.157 0.000 2.825 855 R HA 0.222 4.805 4.340 0.015 -0.234 0.261 855 R C -1.752 174.604 176.300 0.094 0.000 1.341 855 R CA -1.783 54.331 56.100 0.022 0.000 1.353 855 R CB -0.936 29.412 30.300 0.080 0.000 1.191 855 R HN -0.064 8.159 8.270 -0.078 0.000 0.590 856 L N 2.439 123.646 121.223 -0.028 0.000 2.289 856 L HA 0.297 4.745 4.340 0.121 -0.035 0.285 856 L C -1.553 175.265 176.870 -0.088 0.000 1.049 856 L CA -2.222 52.605 54.840 -0.022 0.000 0.804 856 L CB 2.028 44.006 42.059 -0.135 0.000 1.195 856 L HN -0.697 7.453 8.230 -0.133 0.000 0.428 857 Y N 7.078 127.338 120.300 -0.066 0.000 2.624 857 Y HA -0.043 4.571 4.550 -0.049 -0.093 0.354 857 Y C -1.619 174.249 175.900 -0.053 0.000 1.051 857 Y CA -1.950 56.117 58.100 -0.055 0.000 1.377 857 Y CB -0.718 37.715 38.460 -0.046 0.000 1.168 857 Y HN 0.474 8.664 8.280 -0.016 0.081 0.525 858 L N 9.507 130.691 121.223 -0.065 0.000 2.325 858 L HA 0.323 4.613 4.340 -0.084 0.000 0.284 858 L C -1.912 174.972 176.870 0.023 0.000 1.089 858 L CA -4.496 50.326 54.840 -0.030 0.000 0.836 858 L CB 0.657 42.723 42.059 0.011 0.000 1.184 858 L HN -0.152 8.055 8.230 -0.038 0.000 0.444 859 P HA 0.335 4.716 4.420 -0.064 0.000 0.275 859 P C -0.937 176.165 177.300 -0.330 0.000 1.228 859 P CA -2.045 60.973 63.100 -0.138 0.000 0.786 859 P CB -0.381 31.242 31.700 -0.128 0.000 0.927 860 P HA -0.014 3.556 4.420 -1.416 0.000 0.225 860 P C 0.100 177.228 177.300 -0.287 0.000 1.156 860 P CA 1.588 64.330 63.100 -0.598 0.000 0.787 860 P CB 0.130 31.692 31.700 -0.231 0.000 0.802 861 S N -3.501 112.102 115.700 -0.160 0.000 2.527 861 S HA 0.008 4.445 4.470 -0.056 0.000 0.222 861 S C 0.242 174.815 174.600 -0.045 0.000 0.985 861 S CA 0.265 58.421 58.200 -0.073 0.000 0.921 861 S CB 0.044 63.216 63.200 -0.045 0.000 0.772 861 S HN 0.009 8.190 8.310 -0.152 0.038 0.529 862 T N 4.804 119.322 114.554 -0.059 0.000 2.930 862 T HA 0.135 4.494 4.350 0.015 0.000 0.306 862 T C -1.801 172.932 174.700 0.056 0.000 1.045 862 T CA -0.173 61.931 62.100 0.007 0.000 1.134 862 T CB 0.605 69.483 68.868 0.017 0.000 0.961 862 T HN -0.811 7.172 8.240 -0.127 0.180 0.545 863 P HA 0.079 4.553 4.420 0.089 0.000 0.275 863 P C -0.778 176.613 177.300 0.152 0.000 1.227 863 P CA 0.333 63.498 63.100 0.109 0.000 0.781 863 P CB 0.676 32.446 31.700 0.116 0.000 0.906 864 D N -0.950 119.539 120.400 0.147 0.000 3.079 864 D HA -0.338 4.385 4.640 0.139 0.000 0.214 864 D C 0.938 177.321 176.300 0.138 0.000 1.145 864 D CA 1.631 55.731 54.000 0.167 0.000 0.958 864 D CB -0.622 40.347 40.800 0.282 0.000 1.117 864 D HN 0.118 8.559 8.370 0.119 0.000 0.416 865 F N 1.055 121.039 119.950 0.057 0.000 2.063 865 F HA -0.554 3.980 4.527 0.012 0.000 0.298 865 F C 1.085 176.904 175.800 0.031 0.000 1.105 865 F CA 3.447 61.464 58.000 0.028 0.000 1.215 865 F CB -0.245 38.766 39.000 0.018 0.000 0.972 865 F HN -0.696 7.639 8.300 0.167 0.065 0.483 866 S N -1.219 114.510 115.700 0.047 0.000 2.427 866 S HA -0.540 3.928 4.470 -0.002 0.000 0.261 866 S C 2.243 176.830 174.600 -0.021 0.000 1.091 866 S CA 3.952 62.158 58.200 0.009 0.000 1.251 866 S CB -0.219 63.006 63.200 0.041 0.000 1.160 866 S HN 0.381 8.760 8.310 0.107 -0.005 0.436 867 R N -1.151 119.361 120.500 0.019 0.000 2.062 867 R HA -0.181 4.173 4.340 0.022 0.000 0.226 867 R C 2.808 179.114 176.300 0.010 0.000 1.125 867 R CA 2.148 58.265 56.100 0.029 0.000 0.966 867 R CB -0.385 29.952 30.300 0.061 0.000 0.861 867 R HN -0.712 7.588 8.270 0.050 0.000 0.433 868 L N -0.733 120.491 121.223 0.001 0.000 2.082 868 L HA -0.538 3.769 4.340 -0.056 0.000 0.223 868 L C 2.255 179.076 176.870 -0.082 0.000 1.086 868 L CA 3.290 58.101 54.840 -0.048 0.000 0.793 868 L CB -0.713 41.324 42.059 -0.038 0.000 0.896 868 L HN 0.349 8.603 8.230 0.039 0.000 0.441 869 R N -2.064 118.338 120.500 -0.163 0.000 2.124 869 R HA -0.409 3.841 4.340 -0.149 0.000 0.215 869 R C 2.091 178.343 176.300 -0.080 0.000 1.145 869 R CA 3.333 59.330 56.100 -0.173 0.000 0.898 869 R CB -0.107 30.011 30.300 -0.302 0.000 0.790 869 R HN 0.404 8.439 8.270 -0.221 0.103 0.458 870 R N -1.584 118.879 120.500 -0.063 0.000 2.159 870 R HA -0.414 3.912 4.340 -0.024 0.000 0.249 870 R C 2.494 178.790 176.300 -0.007 0.000 1.136 870 R CA 3.099 59.185 56.100 -0.023 0.000 0.951 870 R CB -0.501 29.794 30.300 -0.008 0.000 0.876 870 R HN -0.316 7.903 8.270 -0.086 0.000 0.440 871 Y N -0.650 119.630 120.300 -0.035 0.000 2.014 871 Y HA -0.437 4.114 4.550 0.003 0.000 0.270 871 Y C 1.465 177.269 175.900 -0.160 0.000 1.145 871 Y CA 3.084 61.160 58.100 -0.039 0.000 1.106 871 Y CB -0.227 38.234 38.460 0.002 0.000 0.968 871 Y HN 0.445 8.629 8.280 0.031 0.115 0.484 872 F N -0.879 118.959 119.950 -0.186 0.000 2.024 872 F HA -0.607 3.802 4.527 -0.196 0.000 0.301 872 F C 1.919 177.644 175.800 -0.125 0.000 1.256 872 F CA 3.811 61.698 58.000 -0.190 0.000 1.205 872 F CB -0.018 38.880 39.000 -0.170 0.000 0.943 872 F HN -0.163 8.001 8.300 -0.039 0.114 0.529 873 V N -0.211 119.720 119.914 0.030 0.000 2.353 873 V HA -0.675 3.356 4.120 0.036 0.111 0.260 873 V C 0.937 177.024 176.094 -0.011 0.000 1.091 873 V CA 3.229 65.536 62.300 0.013 0.000 1.088 873 V CB 0.131 31.953 31.823 -0.001 0.000 0.672 873 V HN -0.305 7.911 8.190 0.044 0.000 0.455 874 A N -0.207 122.595 122.820 -0.030 0.000 1.851 874 A HA -0.366 3.950 4.320 -0.006 0.000 0.216 874 A C 2.519 180.099 177.584 -0.008 0.000 1.195 874 A CA 2.831 54.859 52.037 -0.016 0.000 0.622 874 A CB -0.568 18.427 19.000 -0.008 0.000 0.831 874 A HN -0.378 7.545 8.150 -0.043 0.201 0.444 875 F N -5.050 114.869 119.950 -0.051 0.000 2.082 875 F HA -0.376 4.108 4.527 -0.073 0.000 0.298 875 F C 0.728 176.502 175.800 -0.044 0.000 1.091 875 F CA 2.022 59.981 58.000 -0.068 0.000 1.230 875 F CB -0.694 38.248 39.000 -0.098 0.000 0.983 875 F HN 0.249 8.417 8.300 -0.100 0.072 0.485 876 D N -7.756 112.643 120.400 -0.002 0.000 4.435 876 D HA -0.039 4.600 4.640 -0.001 0.000 0.099 876 D C -0.739 175.563 176.300 0.002 0.000 0.397 876 D CA 0.257 54.255 54.000 -0.002 0.000 0.575 876 D CB -0.353 40.443 40.800 -0.008 0.000 1.641 876 D HN -0.794 7.571 8.370 -0.005 0.002 0.017 877 G N -0.942 107.862 108.800 0.007 0.000 2.829 877 G HA2 0.171 4.141 3.960 0.016 0.000 0.173 877 G HA3 0.171 4.272 3.960 0.036 -0.120 0.173 877 G C -1.306 173.612 174.900 0.031 0.000 1.476 877 G CA -0.495 44.619 45.100 0.023 0.000 1.072 877 G HN -0.687 7.603 8.290 0.000 0.000 0.577 878 D N -2.257 118.171 120.400 0.047 0.000 2.623 878 D HA 0.260 4.910 4.640 0.017 0.000 0.241 878 D C -1.407 174.896 176.300 0.005 0.000 1.241 878 D CA -0.560 53.455 54.000 0.023 0.000 0.788 878 D CB 3.977 44.788 40.800 0.018 0.000 1.413 878 D HN -0.488 7.929 8.370 0.079 0.000 0.429 879 L N -0.001 121.216 121.223 -0.009 0.000 2.409 879 L HA 0.376 4.849 4.340 -0.044 -0.159 0.272 879 L C -0.748 176.118 176.870 -0.007 0.000 0.980 879 L CA -0.947 53.877 54.840 -0.025 0.000 0.826 879 L CB 2.446 44.482 42.059 -0.038 0.000 1.268 879 L HN 0.142 8.370 8.230 -0.003 0.000 0.407 880 V N 0.926 120.839 119.914 -0.002 0.000 2.547 880 V HA 0.194 4.309 4.120 -0.008 0.000 0.299 880 V C -0.780 175.311 176.094 -0.005 0.000 1.040 880 V CA -2.099 60.197 62.300 -0.006 0.000 0.913 880 V CB 1.688 33.504 31.823 -0.011 0.000 0.992 880 V HN 0.118 8.307 8.190 -0.001 0.000 0.449 881 Q N 3.949 123.735 119.800 -0.023 0.000 2.313 881 Q HA -0.096 4.249 4.340 0.008 0.000 0.266 881 Q C 0.992 176.945 176.000 -0.078 0.000 0.989 881 Q CA 0.075 55.859 55.803 -0.031 0.000 0.890 881 Q CB 0.303 29.010 28.738 -0.052 0.000 1.200 881 Q HN 0.317 8.569 8.270 -0.029 0.000 0.396 882 E N 3.760 123.898 120.200 -0.103 0.000 2.164 882 E HA -0.499 3.594 4.350 -0.428 0.000 0.233 882 E C -0.326 176.211 176.600 -0.105 0.000 1.073 882 E CA 3.415 59.693 56.400 -0.203 0.000 0.941 882 E CB -0.141 29.486 29.700 -0.122 0.000 0.820 882 E HN 0.553 8.893 8.360 -0.033 0.000 0.486 883 F N -7.065 112.848 119.950 -0.062 0.000 2.788 883 F HA -0.072 4.429 4.527 -0.043 0.000 0.300 883 F C -1.403 174.376 175.800 -0.035 0.000 1.229 883 F CA -1.076 56.899 58.000 -0.042 0.000 1.446 883 F CB -0.740 38.243 39.000 -0.028 0.000 1.118 883 F HN -0.449 7.857 8.300 0.010 0.000 0.579 884 D N 0.448 120.792 120.400 -0.094 0.000 2.328 884 D HA 0.234 4.842 4.640 -0.052 0.000 0.243 884 D C -1.867 174.401 176.300 -0.054 0.000 1.324 884 D CA 0.116 54.073 54.000 -0.072 0.000 0.966 884 D CB 0.973 41.719 40.800 -0.089 0.000 1.324 884 D HN 0.412 8.491 8.370 -0.097 0.233 0.549 885 M N -3.187 116.387 119.600 -0.043 0.000 1.824 885 M HA 0.190 4.654 4.480 -0.027 0.000 0.252 885 M C 1.315 177.600 176.300 -0.026 0.000 1.108 885 M CA 0.942 56.221 55.300 -0.035 0.000 1.017 885 M CB 1.646 34.218 32.600 -0.046 0.000 1.847 885 M HN -0.267 8.000 8.290 -0.039 0.000 0.652 886 T N 3.817 118.355 114.554 -0.026 0.000 2.802 886 T HA -0.469 3.976 4.350 -0.023 -0.108 0.240 886 T C 0.812 175.503 174.700 -0.016 0.000 1.158 886 T CA 3.120 65.207 62.100 -0.021 0.000 1.120 886 T CB -1.160 67.698 68.868 -0.017 0.000 0.809 886 T HN 0.296 8.447 8.240 -0.030 0.071 0.494 887 S N 0.212 115.905 115.700 -0.012 0.000 2.517 887 S HA 0.093 4.560 4.470 -0.005 0.000 0.214 887 S C -0.719 173.881 174.600 -0.000 0.000 0.991 887 S CA 0.049 58.245 58.200 -0.005 0.000 0.906 887 S CB 0.396 63.594 63.200 -0.003 0.000 0.789 887 S HN -0.337 7.954 8.310 -0.014 0.011 0.513 888 A N 0.862 123.679 122.820 -0.004 0.000 2.422 888 A HA -0.223 4.105 4.320 0.012 0.000 0.278 888 A C -0.548 177.047 177.584 0.019 0.000 1.181 888 A CA 1.377 53.418 52.037 0.006 0.000 0.866 888 A CB 0.242 19.239 19.000 -0.005 0.000 1.113 888 A HN 0.604 8.468 8.150 -0.012 0.279 0.523 889 T N -2.378 112.208 114.554 0.053 0.000 3.177 889 T HA 0.106 4.479 4.350 0.037 0.000 0.262 889 T C -0.141 174.606 174.700 0.079 0.000 0.959 889 T CA 1.048 63.207 62.100 0.099 0.000 0.996 889 T CB 1.593 70.576 68.868 0.192 0.000 1.185 889 T HN 0.075 8.351 8.240 0.060 0.000 0.486 890 H N 0.782 119.802 119.070 -0.083 0.000 2.731 890 H HA 0.343 4.942 4.556 -0.174 -0.147 0.368 890 H C -1.062 174.185 175.328 -0.135 0.000 1.168 890 H CA -0.576 55.380 56.048 -0.152 0.000 1.181 890 H CB 4.160 33.797 29.762 -0.209 0.000 1.743 890 H HN 0.479 8.761 8.280 0.172 0.101 0.547 891 V N -4.557 115.307 119.914 -0.085 0.000 2.711 891 V HA 0.294 4.643 4.120 -0.010 -0.234 0.304 891 V C -2.610 173.413 176.094 -0.117 0.000 1.097 891 V CA -1.171 61.094 62.300 -0.059 0.000 0.906 891 V CB 3.268 35.071 31.823 -0.033 0.000 1.015 891 V HN 1.173 9.161 8.190 -0.178 0.095 0.427 892 L N 6.820 127.961 121.223 -0.136 0.000 2.361 892 L HA 0.028 4.478 4.340 -0.129 -0.187 0.278 892 L C 0.975 177.784 176.870 -0.102 0.000 1.113 892 L CA 0.090 54.852 54.840 -0.130 0.000 0.849 892 L CB 0.697 42.682 42.059 -0.123 0.000 1.155 892 L HN 0.895 8.901 8.230 -0.165 0.125 0.452 893 G N 7.450 116.205 108.800 -0.076 0.000 2.920 893 G HA2 -0.433 3.502 3.960 -0.042 0.000 0.210 893 G HA3 -0.433 3.504 3.960 -0.039 0.000 0.210 893 G C -1.531 173.344 174.900 -0.043 0.000 0.806 893 G CA 0.346 45.417 45.100 -0.049 0.000 0.853 893 G HN 0.920 9.053 8.290 -0.083 0.107 0.333 894 S N -1.143 114.532 115.700 -0.042 0.000 4.030 894 S HA -0.367 4.081 4.470 -0.037 0.000 0.666 894 S C -0.623 173.950 174.600 -0.044 0.000 1.179 894 S CA 0.801 58.980 58.200 -0.035 0.000 1.312 894 S CB 0.665 63.853 63.200 -0.019 0.000 0.373 894 S HN -0.446 7.836 8.310 -0.047 0.000 1.163 895 R N -2.388 118.085 120.500 -0.044 0.000 2.725 895 R HA 0.117 4.425 4.340 -0.054 0.000 0.207 895 R C 0.078 176.352 176.300 -0.044 0.000 0.924 895 R CA 0.596 56.664 56.100 -0.053 0.000 1.098 895 R CB 0.875 31.133 30.300 -0.071 0.000 1.602 895 R HN 0.338 8.586 8.270 -0.038 0.000 0.615 896 D N 3.480 123.858 120.400 -0.037 0.000 3.146 896 D HA -0.398 4.223 4.640 -0.031 0.000 0.362 896 D C 0.703 176.982 176.300 -0.036 0.000 1.082 896 D CA 3.306 57.287 54.000 -0.032 0.000 1.135 896 D CB -0.499 40.285 40.800 -0.026 0.000 1.068 896 D HN 0.195 8.544 8.370 -0.035 0.000 0.500 897 K N -4.918 115.459 120.400 -0.039 0.000 2.227 897 K HA -0.366 3.930 4.320 -0.039 0.000 0.208 897 K C 0.055 176.628 176.600 -0.046 0.000 1.045 897 K CA 1.663 57.922 56.287 -0.047 0.000 0.931 897 K CB -0.295 32.161 32.500 -0.072 0.000 0.721 897 K HN -0.020 8.208 8.250 -0.036 0.000 0.469 898 N N -4.407 114.265 118.700 -0.047 0.000 2.747 898 N HA 0.332 5.048 4.740 -0.040 0.000 0.262 898 N C -2.195 173.283 175.510 -0.053 0.000 1.261 898 N CA -1.611 51.411 53.050 -0.046 0.000 0.809 898 N CB 1.414 39.873 38.487 -0.046 0.000 1.450 898 N HN 0.311 8.467 8.380 -0.048 0.196 0.560 899 P HA -0.071 4.313 4.420 -0.061 0.000 0.233 899 P C -0.826 176.436 177.300 -0.063 0.000 1.167 899 P CA 1.098 64.166 63.100 -0.054 0.000 0.770 899 P CB 0.312 31.987 31.700 -0.042 0.000 0.837 900 A N -2.816 119.969 122.820 -0.058 0.000 2.251 900 A HA 0.110 4.394 4.320 -0.059 0.000 0.209 900 A C -0.509 177.026 177.584 -0.083 0.000 1.187 900 A CA -0.363 51.639 52.037 -0.059 0.000 0.823 900 A CB -0.267 18.709 19.000 -0.040 0.000 0.846 900 A HN 0.072 8.128 8.150 -0.050 0.064 0.486 901 A N -2.745 120.014 122.820 -0.101 0.000 2.450 901 A HA 0.406 4.823 4.320 -0.134 -0.177 0.281 901 A C -1.011 176.418 177.584 -0.258 0.000 1.372 901 A CA -1.955 49.995 52.037 -0.146 0.000 0.886 901 A CB 1.575 20.517 19.000 -0.095 0.000 1.462 901 A HN -0.611 7.300 8.150 -0.087 0.187 0.514 902 Q N -1.945 117.619 119.800 -0.394 0.000 2.333 902 Q HA 0.249 4.357 4.340 -0.388 0.000 0.267 902 Q C -0.788 175.006 176.000 -0.344 0.000 1.012 902 Q CA -1.181 54.321 55.803 -0.501 0.000 0.824 902 Q CB 2.728 30.836 28.738 -1.049 0.000 1.290 902 Q HN 0.388 8.392 8.270 -0.346 0.058 0.449 903 Q N 6.182 125.823 119.800 -0.265 0.000 3.181 903 Q HA 0.183 4.612 4.340 -0.168 -0.190 0.293 903 Q C -0.790 175.074 176.000 -0.226 0.000 1.406 903 Q CA -0.334 55.353 55.803 -0.194 0.000 1.026 903 Q CB -1.053 27.608 28.738 -0.129 0.000 1.630 903 Q HN 0.468 8.589 8.270 -0.249 0.000 0.553 904 V N -3.506 116.215 119.914 -0.322 0.000 3.295 904 V HA 0.122 4.159 4.120 -0.331 -0.116 0.308 904 V C -2.018 173.998 176.094 -0.132 0.000 1.068 904 V CA -2.803 59.278 62.300 -0.364 0.000 1.062 904 V CB 1.503 32.827 31.823 -0.833 0.000 1.162 904 V HN -0.617 7.318 8.190 -0.339 0.052 0.456 905 S N -1.320 114.387 115.700 0.011 0.000 2.841 905 S HA 0.469 4.944 4.470 0.009 0.000 0.318 905 S C -1.243 173.414 174.600 0.094 0.000 1.127 905 S CA -3.679 54.555 58.200 0.055 0.000 0.883 905 S CB 1.579 64.826 63.200 0.078 0.000 1.271 905 S HN 0.136 8.507 8.310 0.102 0.000 0.567 906 P HA 0.020 4.330 4.420 -0.183 0.000 0.222 906 P C 0.925 178.181 177.300 -0.073 0.000 1.153 906 P CA 2.204 65.287 63.100 -0.029 0.000 0.798 906 P CB 0.465 32.253 31.700 0.147 0.000 0.796 907 E N -0.769 119.550 120.200 0.198 0.000 2.208 907 E HA -0.210 4.530 4.350 0.649 0.000 0.193 907 E C 1.942 178.685 176.600 0.239 0.000 0.988 907 E CA 3.562 60.160 56.400 0.330 0.000 0.828 907 E CB -0.909 28.951 29.700 0.267 0.000 0.763 907 E HN -0.421 8.030 8.360 0.191 0.023 0.478 908 W N 0.594 121.900 121.300 0.011 0.000 2.379 908 W HA -0.274 4.418 4.660 0.055 0.000 0.307 908 W C 1.407 177.929 176.519 0.004 0.000 1.200 908 W CA 4.165 61.524 57.345 0.024 0.000 1.297 908 W CB -0.076 29.403 29.460 0.032 0.000 1.140 908 W HN -0.101 8.139 8.180 0.326 0.135 0.507 909 I N -1.706 118.884 120.570 0.034 0.000 2.118 909 I HA -0.693 3.603 4.170 0.210 0.000 0.241 909 I C 1.540 177.488 176.117 -0.282 0.000 1.070 909 I CA 4.991 66.232 61.300 -0.098 0.000 1.327 909 I CB -0.299 37.526 38.000 -0.291 0.000 1.034 909 I HN -0.796 7.513 8.210 0.164 0.000 0.405 910 W N -2.885 118.423 121.300 0.013 0.000 2.329 910 W HA -0.548 4.093 4.660 -0.032 0.000 0.324 910 W C 1.919 178.369 176.519 -0.115 0.000 1.222 910 W CA 2.887 60.211 57.345 -0.036 0.000 1.270 910 W CB -0.895 28.569 29.460 0.006 0.000 1.167 910 W HN -0.746 7.048 8.180 -0.644 0.000 0.467 911 A N -1.371 121.523 122.820 0.123 0.000 1.948 911 A HA -0.390 3.949 4.320 0.032 0.000 0.220 911 A C 2.383 179.860 177.584 -0.178 0.000 1.177 911 A CA 2.861 54.892 52.037 -0.009 0.000 0.636 911 A CB -0.965 18.042 19.000 0.012 0.000 0.815 911 A HN 0.258 8.532 8.150 0.207 0.000 0.449 912 C N -1.310 117.743 119.300 -0.410 0.000 2.610 912 C HA -0.283 3.871 4.460 -0.510 0.000 0.285 912 C C 1.939 176.663 174.990 -0.443 0.000 1.267 912 C CA 3.120 61.764 59.018 -0.623 0.000 1.716 912 C CB -0.748 26.230 27.740 -1.270 0.000 2.117 912 C HN 0.460 8.213 8.230 -0.436 0.216 0.481 913 I N 0.136 120.427 120.570 -0.465 0.000 2.181 913 I HA -0.639 3.308 4.170 -0.372 0.000 0.247 913 I C 1.947 177.972 176.117 -0.154 0.000 1.081 913 I CA 3.515 64.635 61.300 -0.302 0.000 1.340 913 I CB 0.035 37.935 38.000 -0.165 0.000 1.036 913 I HN 0.387 8.142 8.210 -0.581 0.106 0.417 914 R N -2.051 118.397 120.500 -0.086 0.000 2.115 914 R HA -0.250 4.072 4.340 -0.030 0.000 0.230 914 R C 1.713 177.970 176.300 -0.072 0.000 1.111 914 R CA 2.284 58.358 56.100 -0.045 0.000 0.976 914 R CB -0.155 30.145 30.300 0.000 0.000 0.870 914 R HN 0.192 8.306 8.270 -0.070 0.114 0.445 915 K N -2.552 117.783 120.400 -0.109 0.000 2.486 915 K HA -0.111 4.169 4.320 -0.067 0.000 0.194 915 K C 0.234 176.770 176.600 -0.108 0.000 1.033 915 K CA -0.327 55.901 56.287 -0.099 0.000 1.004 915 K CB 0.040 32.472 32.500 -0.113 0.000 0.798 915 K HN -0.426 7.513 8.250 -0.144 0.224 0.495 916 R N -6.297 114.121 120.500 -0.137 0.000 4.010 916 R HA -0.410 3.840 4.340 -0.149 0.000 0.409 916 R C -1.640 174.581 176.300 -0.132 0.000 1.120 916 R CA 1.481 57.505 56.100 -0.128 0.000 1.244 916 R CB -1.901 28.349 30.300 -0.083 0.000 1.799 916 R HN 0.054 8.023 8.270 -0.157 0.207 0.559 917 R N -5.656 114.754 120.500 -0.149 0.000 2.522 917 R HA 0.230 4.607 4.340 -0.107 -0.101 0.283 917 R C -1.084 175.121 176.300 -0.157 0.000 1.074 917 R CA -2.595 53.434 56.100 -0.118 0.000 0.925 917 R CB 1.868 32.131 30.300 -0.062 0.000 1.205 917 R HN -0.773 7.280 8.270 -0.167 0.116 0.436 918 L N 3.995 125.136 121.223 -0.138 0.000 2.678 918 L HA -0.171 3.891 4.340 -0.463 0.000 0.285 918 L C 0.074 176.953 176.870 0.015 0.000 1.233 918 L CA 0.949 55.725 54.840 -0.106 0.000 0.920 918 L CB -1.223 40.962 42.059 0.210 0.000 1.176 918 L HN 0.051 8.223 8.230 -0.098 0.000 0.495 919 V N -0.180 119.697 119.914 -0.063 0.000 3.653 919 V HA 0.324 4.496 4.120 0.086 0.000 0.281 919 V C -0.323 176.031 176.094 0.433 0.000 1.132 919 V CA -1.996 60.365 62.300 0.102 0.000 0.915 919 V CB 2.306 34.109 31.823 -0.033 0.000 1.241 919 V HN -0.124 7.767 8.190 -0.499 0.000 0.441 920 A N 0.494 123.506 122.820 0.319 0.000 2.476 920 A HA 0.172 4.641 4.320 0.249 0.000 0.275 920 A C -1.870 175.959 177.584 0.408 0.000 1.133 920 A CA -1.462 50.752 52.037 0.295 0.000 0.797 920 A CB -1.776 17.325 19.000 0.167 0.000 1.081 920 A HN 0.198 8.470 8.150 0.204 0.000 0.510 921 P HA 0.043 4.041 4.420 -0.703 0.000 0.276 921 P C -1.650 175.574 177.300 -0.126 0.000 1.243 921 P CA -0.299 62.608 63.100 -0.320 0.000 0.768 921 P CB 0.799 32.144 31.700 -0.591 0.000 0.856 922 C N 0.000 119.254 119.300 -0.077 0.000 2.653 922 C HA 0.000 4.435 4.460 -0.042 0.000 0.325 922 C CA 0.000 59.004 59.018 -0.024 0.000 1.963 922 C CB 0.000 27.747 27.740 0.012 0.000 2.134 922 C HN 0.000 8.188 8.230 -0.071 0.000 0.568