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 1xsf_1_A DATA FIRST_RESID 1 DATA SEQUENCE NVVVTPAHEA VVRVGTKPGT EVPPVIDGSI WDAIAGcEAG GNWAINTGNG DATA SEQUENCE YYGGVQFDQG TWEANGGLRY APRADLATRE EQIAVAEVTR LRQGWGAWPV DATA SEQUENCE cAARAGAR 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 1 N HA 0.000 4.742 4.740 0.004 0.000 0.220 1 N C 0.000 175.511 175.510 0.002 0.000 1.280 1 N CA 0.000 53.052 53.050 0.003 0.000 0.885 1 N CB 0.000 38.490 38.487 0.005 0.000 1.341 2 V N 1.419 121.335 119.914 0.003 0.000 2.913 2 V HA -0.104 4.016 4.120 0.001 0.000 0.260 2 V C -0.279 175.817 176.094 0.003 0.000 1.098 2 V CA 0.543 62.845 62.300 0.003 0.000 1.121 2 V CB 0.624 32.449 31.823 0.003 0.000 0.714 2 V HN 0.142 8.334 8.190 0.004 0.000 0.487 3 V N 1.662 121.580 119.914 0.006 0.000 2.420 3 V HA -0.172 3.954 4.120 0.010 0.000 0.274 3 V C -0.446 175.651 176.094 0.005 0.000 1.003 3 V CA 0.571 62.876 62.300 0.009 0.000 1.092 3 V CB -0.264 31.567 31.823 0.014 0.000 1.002 3 V HN -0.517 7.629 8.190 0.006 0.047 0.473 4 V N 8.731 128.646 119.914 0.001 0.000 2.715 4 V HA 0.059 4.171 4.120 -0.013 0.000 0.299 4 V C -0.065 176.016 176.094 -0.021 0.000 1.054 4 V CA 0.312 62.605 62.300 -0.011 0.000 1.077 4 V CB 0.833 32.649 31.823 -0.012 0.000 0.972 4 V HN -0.001 8.192 8.190 0.004 0.000 0.484 5 T N 6.647 121.174 114.554 -0.044 0.000 2.788 5 T HA 0.468 4.770 4.350 -0.080 0.000 0.296 5 T C -2.169 172.432 174.700 -0.165 0.000 1.009 5 T CA -3.004 59.042 62.100 -0.089 0.000 0.949 5 T CB 0.204 69.034 68.868 -0.063 0.000 0.946 5 T HN -0.187 8.029 8.240 -0.040 0.000 0.453 6 P HA 0.217 4.528 4.420 -0.181 0.000 0.280 6 P C -1.548 175.484 177.300 -0.446 0.000 1.272 6 P CA -1.682 61.228 63.100 -0.317 0.000 0.819 6 P CB 1.200 32.741 31.700 -0.265 0.000 1.122 7 A N -0.483 122.191 122.820 -0.242 0.000 2.797 7 A HA 0.069 4.301 4.320 -0.145 0.000 0.296 7 A C 0.009 177.540 177.584 -0.088 0.000 1.580 7 A CA 0.224 52.172 52.037 -0.149 0.000 1.277 7 A CB -0.999 17.963 19.000 -0.064 0.000 1.101 7 A HN 0.432 8.485 8.150 -0.162 0.000 0.562 8 H N 3.018 122.085 119.070 -0.004 0.000 2.548 8 H HA -0.185 4.369 4.556 -0.004 0.000 0.268 8 H C 0.147 175.471 175.328 -0.008 0.000 0.975 8 H CA 0.086 56.131 56.048 -0.005 0.000 1.195 8 H CB 0.529 30.289 29.762 -0.004 0.000 1.397 8 H HN 0.024 8.124 8.280 -0.254 0.028 0.572 9 E N -0.331 119.916 120.200 0.080 0.000 2.338 9 E HA -0.034 4.346 4.350 0.050 0.000 0.272 9 E C -1.124 175.489 176.600 0.022 0.000 1.029 9 E CA 0.096 56.521 56.400 0.042 0.000 0.872 9 E CB 0.529 30.240 29.700 0.018 0.000 1.015 9 E HN -0.412 7.906 8.360 0.035 0.063 0.417 10 A N 5.705 128.531 122.820 0.011 0.000 3.156 10 A HA 0.351 4.667 4.320 -0.007 0.000 0.311 10 A C -0.033 177.539 177.584 -0.020 0.000 1.129 10 A CA -0.224 51.809 52.037 -0.007 0.000 0.809 10 A CB 0.592 19.586 19.000 -0.010 0.000 1.257 10 A HN 0.227 8.384 8.150 0.011 0.000 0.491 11 V N 1.426 121.329 119.914 -0.018 0.000 2.221 11 V HA -0.251 3.856 4.120 -0.021 0.000 0.240 11 V C 0.843 176.915 176.094 -0.037 0.000 1.041 11 V CA 0.574 62.860 62.300 -0.023 0.000 0.991 11 V CB 0.034 31.848 31.823 -0.016 0.000 0.634 11 V HN -0.057 8.125 8.190 -0.013 0.000 0.450 12 V N -0.014 119.878 119.914 -0.036 0.000 5.868 12 V HA -0.314 3.784 4.120 -0.036 0.000 0.152 12 V C -0.801 175.258 176.094 -0.059 0.000 0.726 12 V CA 1.006 63.277 62.300 -0.049 0.000 0.519 12 V CB -0.379 31.404 31.823 -0.067 0.000 0.388 12 V HN -0.228 7.946 8.190 -0.027 0.000 0.380 13 R N 5.587 126.062 120.500 -0.042 0.000 2.291 13 R HA 0.019 4.332 4.340 -0.045 0.000 0.333 13 R C 0.122 176.397 176.300 -0.042 0.000 1.082 13 R CA -0.201 55.875 56.100 -0.040 0.000 0.948 13 R CB -0.378 29.905 30.300 -0.027 0.000 1.009 13 R HN -0.053 8.197 8.270 -0.033 0.000 0.460 14 V N 4.227 124.109 119.914 -0.053 0.000 2.716 14 V HA 0.151 4.246 4.120 -0.041 0.000 0.304 14 V C 0.126 176.198 176.094 -0.035 0.000 1.053 14 V CA -0.453 61.817 62.300 -0.049 0.000 0.984 14 V CB 0.737 32.519 31.823 -0.069 0.000 1.021 14 V HN -0.014 8.139 8.190 -0.062 0.000 0.467 15 G N 3.246 112.030 108.800 -0.027 0.000 2.729 15 G HA2 0.127 4.075 3.960 -0.020 0.000 0.211 15 G HA3 0.127 4.077 3.960 -0.016 0.000 0.211 15 G C 0.034 174.924 174.900 -0.018 0.000 1.182 15 G CA 0.917 46.005 45.100 -0.020 0.000 0.851 15 G HN 0.811 9.086 8.290 -0.026 0.000 0.607 16 T N -1.651 112.894 114.554 -0.015 0.000 3.525 16 T HA 0.031 4.373 4.350 -0.013 0.000 0.286 16 T C -0.907 173.787 174.700 -0.010 0.000 0.944 16 T CA -0.132 61.960 62.100 -0.012 0.000 1.063 16 T CB 1.198 70.061 68.868 -0.008 0.000 1.179 16 T HN -0.322 7.910 8.240 -0.015 0.000 0.493 17 K N 4.955 125.351 120.400 -0.008 0.000 2.351 17 K HA 0.149 4.469 4.320 0.001 0.000 0.287 17 K C -2.071 174.527 176.600 -0.003 0.000 1.068 17 K CA -2.173 54.113 56.287 -0.002 0.000 0.998 17 K CB -0.695 31.804 32.500 -0.001 0.000 0.968 17 K HN -0.174 8.071 8.250 -0.008 0.000 0.464 18 P HA -0.086 4.325 4.420 -0.014 0.000 0.274 18 P C 0.239 177.558 177.300 0.031 0.000 1.291 18 P CA -0.181 62.924 63.100 0.008 0.000 0.815 18 P CB 0.041 31.755 31.700 0.022 0.000 0.897 19 G N 5.702 114.516 108.800 0.022 0.000 2.452 19 G HA2 -0.288 3.709 3.960 0.062 0.000 0.275 19 G HA3 -0.288 3.727 3.960 0.093 0.000 0.275 19 G C 0.485 175.405 174.900 0.033 0.000 1.131 19 G CA -0.130 45.004 45.100 0.056 0.000 1.031 19 G HN 0.025 8.307 8.290 -0.013 0.000 0.511 20 T N 0.572 115.134 114.554 0.013 0.000 2.652 20 T HA -0.339 4.015 4.350 0.008 0.000 0.267 20 T C 0.005 174.713 174.700 0.014 0.000 1.039 20 T CA 2.339 64.444 62.100 0.008 0.000 1.153 20 T CB 0.287 69.154 68.868 -0.002 0.000 0.863 20 T HN -0.260 7.980 8.240 -0.000 0.000 0.428 21 E N -0.159 120.052 120.200 0.018 0.000 2.317 21 E HA 0.186 4.549 4.350 0.021 0.000 0.270 21 E C -1.666 174.956 176.600 0.036 0.000 0.899 21 E CA -0.436 55.977 56.400 0.022 0.000 0.814 21 E CB 1.869 31.577 29.700 0.014 0.000 1.296 21 E HN -0.139 8.230 8.360 0.016 0.000 0.404 22 V N 5.829 125.770 119.914 0.045 0.000 2.328 22 V HA 0.270 4.434 4.120 0.074 0.000 0.278 22 V C -1.838 174.276 176.094 0.033 0.000 1.021 22 V CA -3.220 59.115 62.300 0.059 0.000 0.838 22 V CB 0.370 32.242 31.823 0.081 0.000 0.999 22 V HN 0.335 8.547 8.190 0.037 0.000 0.447 23 P HA 0.113 4.545 4.420 0.020 0.000 0.263 23 P C -2.082 175.231 177.300 0.021 0.000 1.195 23 P CA -1.405 61.709 63.100 0.023 0.000 0.762 23 P CB -0.457 31.258 31.700 0.025 0.000 0.799 24 P HA -0.071 4.358 4.420 0.015 0.000 0.266 24 P C -1.089 176.233 177.300 0.036 0.000 1.195 24 P CA -0.188 62.924 63.100 0.021 0.000 0.768 24 P CB 0.597 32.307 31.700 0.017 0.000 0.838 25 V N 3.789 123.736 119.914 0.055 0.000 2.448 25 V HA 0.159 4.325 4.120 0.075 0.000 0.295 25 V C 0.565 176.723 176.094 0.107 0.000 1.025 25 V CA -1.197 61.157 62.300 0.091 0.000 0.859 25 V CB 2.416 34.316 31.823 0.129 0.000 0.988 25 V HN -0.016 8.204 8.190 0.050 0.000 0.431 26 I N 6.711 127.334 120.570 0.088 0.000 2.614 26 I HA -0.254 3.949 4.170 0.056 0.000 0.258 26 I C 0.767 176.930 176.117 0.077 0.000 1.189 26 I CA 1.210 62.551 61.300 0.067 0.000 1.462 26 I CB -0.867 37.160 38.000 0.044 0.000 1.092 26 I HN 0.722 8.981 8.210 0.081 0.000 0.442 27 D N -1.331 119.143 120.400 0.124 0.000 2.328 27 D HA -0.018 4.627 4.640 0.008 0.000 0.221 27 D C 1.091 177.492 176.300 0.168 0.000 1.072 27 D CA 0.885 54.941 54.000 0.093 0.000 0.850 27 D CB -0.801 40.081 40.800 0.137 0.000 0.922 27 D HN 0.251 8.668 8.370 0.158 0.048 0.516 28 G N -0.242 108.736 108.800 0.297 0.000 2.535 28 G HA2 -0.230 4.181 3.960 0.752 0.000 0.218 28 G HA3 -0.230 3.960 3.960 0.285 -0.059 0.218 28 G C 0.986 176.047 174.900 0.268 0.000 1.122 28 G CA 1.510 46.851 45.100 0.401 0.000 0.769 28 G HN -0.111 8.097 8.290 0.222 0.215 0.549 29 S N 2.204 117.974 115.700 0.117 0.000 2.395 29 S HA -0.136 4.393 4.470 0.098 0.000 0.225 29 S C 1.618 176.207 174.600 -0.019 0.000 1.027 29 S CA 3.355 61.587 58.200 0.054 0.000 0.965 29 S CB -0.138 63.062 63.200 -0.001 0.000 0.812 29 S HN -0.651 7.638 8.310 0.088 0.074 0.482 30 I N 1.478 121.949 120.570 -0.165 0.000 2.315 30 I HA -0.266 3.820 4.170 -0.366 -0.136 0.248 30 I C 1.971 177.925 176.117 -0.271 0.000 1.117 30 I CA 3.165 64.218 61.300 -0.412 0.000 1.404 30 I CB -0.587 36.879 38.000 -0.890 0.000 1.071 30 I HN -0.483 7.526 8.210 -0.152 0.110 0.419 31 W N -0.686 120.665 121.300 0.085 0.000 2.418 31 W HA -0.394 4.274 4.660 0.012 0.000 0.292 31 W C 1.811 178.456 176.519 0.211 0.000 1.213 31 W CA 3.418 60.837 57.345 0.123 0.000 1.283 31 W CB 0.028 29.604 29.460 0.193 0.000 1.119 31 W HN -0.121 7.958 8.180 0.007 0.105 0.542 32 D N -0.735 119.957 120.400 0.487 0.000 2.162 32 D HA -0.217 4.947 4.640 0.874 0.000 0.203 32 D C 1.910 178.356 176.300 0.242 0.000 0.967 32 D CA 3.187 57.494 54.000 0.511 0.000 0.840 32 D CB -0.088 40.954 40.800 0.403 0.000 0.972 32 D HN -0.054 8.351 8.370 0.389 0.198 0.482 33 A N -0.598 122.291 122.820 0.114 0.000 1.969 33 A HA -0.156 4.195 4.320 0.053 0.000 0.218 33 A C 2.285 179.877 177.584 0.013 0.000 1.169 33 A CA 2.852 54.908 52.037 0.032 0.000 0.635 33 A CB -0.453 18.521 19.000 -0.043 0.000 0.810 33 A HN 0.057 8.153 8.150 0.093 0.110 0.445 34 I N -1.429 119.150 120.570 0.014 0.000 2.179 34 I HA -0.564 3.629 4.170 0.037 0.000 0.242 34 I C 1.486 177.622 176.117 0.032 0.000 1.088 34 I CA 3.929 65.257 61.300 0.046 0.000 1.357 34 I CB -0.159 37.899 38.000 0.096 0.000 1.051 34 I HN 0.044 8.155 8.210 0.010 0.106 0.409 35 A N -0.344 122.447 122.820 -0.047 0.000 1.940 35 A HA -0.124 4.258 4.320 -0.279 -0.229 0.219 35 A C 2.676 180.184 177.584 -0.127 0.000 1.176 35 A CA 2.907 54.781 52.037 -0.272 0.000 0.631 35 A CB -0.701 17.814 19.000 -0.810 0.000 0.814 35 A HN 0.017 8.177 8.150 0.016 0.000 0.446 36 G N -4.580 104.215 108.800 -0.009 0.000 2.534 36 G HA2 -0.266 3.742 3.960 0.032 0.000 0.217 36 G HA3 -0.266 3.728 3.960 0.056 0.000 0.217 36 G C 0.027 174.936 174.900 0.016 0.000 1.128 36 G CA 1.210 46.326 45.100 0.028 0.000 0.784 36 G HN 0.435 8.546 8.290 0.032 0.198 0.542 37 c N 0.423 119.030 118.600 0.013 0.000 2.568 37 c HA 0.069 4.649 4.570 0.017 0.000 0.284 37 c C 1.116 175.222 174.090 0.026 0.000 1.338 37 c CA 1.354 57.696 56.329 0.021 0.000 1.724 37 c CB -0.675 41.851 42.510 0.027 0.000 2.131 37 c HN -0.348 7.692 8.230 0.011 0.197 0.513 38 E N -0.151 120.069 120.200 0.034 0.000 2.190 38 E HA -0.041 4.339 4.350 0.050 0.000 0.191 38 E C 0.818 177.430 176.600 0.021 0.000 0.978 38 E CA 1.620 58.049 56.400 0.048 0.000 0.839 38 E CB 0.494 30.252 29.700 0.097 0.000 0.787 38 E HN 0.043 8.422 8.360 0.031 0.000 0.473 39 A N -4.023 118.787 122.820 -0.017 0.000 2.288 39 A HA 0.268 4.581 4.320 -0.012 0.000 0.216 39 A C 0.241 177.813 177.584 -0.019 0.000 1.199 39 A CA 0.056 52.071 52.037 -0.036 0.000 0.891 39 A CB 0.891 19.825 19.000 -0.109 0.000 0.923 39 A HN -0.356 7.773 8.150 -0.035 0.000 0.500 40 G N -2.705 106.090 108.800 -0.008 0.000 2.148 40 G HA2 -0.292 3.816 3.960 0.017 0.000 0.254 40 G HA3 -0.292 3.678 3.960 0.017 0.000 0.254 40 G C 0.117 175.034 174.900 0.028 0.000 0.981 40 G CA -0.383 44.725 45.100 0.013 0.000 0.670 40 G HN -0.417 7.822 8.290 -0.010 0.045 0.528 41 G N -0.318 108.485 108.800 0.004 0.000 2.470 41 G HA2 -0.481 3.532 3.960 0.010 0.000 0.286 41 G HA3 -0.481 3.552 3.960 0.122 0.000 0.286 41 G C -1.646 173.315 174.900 0.102 0.000 1.115 41 G CA -0.149 44.986 45.100 0.060 0.000 1.122 41 G HN 0.112 8.250 8.290 -0.042 0.127 0.522 42 N N 0.105 118.798 118.700 -0.011 0.000 2.621 42 N HA 0.172 5.043 4.740 0.219 0.000 0.271 42 N C -0.338 175.202 175.510 0.050 0.000 1.181 42 N CA -1.490 51.614 53.050 0.091 0.000 0.805 42 N CB 1.427 39.948 38.487 0.057 0.000 1.351 42 N HN -0.385 7.887 8.380 -0.179 0.000 0.539 43 W N 3.315 124.656 121.300 0.068 0.000 3.180 43 W HA 0.061 4.826 4.660 0.091 -0.050 0.254 43 W C -0.819 175.723 176.519 0.038 0.000 1.318 43 W CA 1.219 58.605 57.345 0.069 0.000 1.608 43 W CB -0.267 29.237 29.460 0.074 0.000 1.124 43 W HN 0.485 9.065 8.180 0.666 0.000 0.694 44 A N -3.678 119.275 122.820 0.223 0.000 2.465 44 A HA 0.215 4.599 4.320 0.107 0.000 0.255 44 A C -1.059 176.573 177.584 0.080 0.000 1.274 44 A CA -1.238 50.873 52.037 0.124 0.000 0.920 44 A CB -0.329 18.734 19.000 0.105 0.000 1.033 44 A HN -0.270 7.942 8.150 0.232 0.078 0.516 45 I N -0.218 120.397 120.570 0.075 0.000 2.529 45 I HA -0.187 4.035 4.170 0.043 -0.027 0.284 45 I C -1.848 174.301 176.117 0.053 0.000 1.082 45 I CA 0.392 61.721 61.300 0.048 0.000 1.406 45 I CB 1.276 39.292 38.000 0.027 0.000 1.405 45 I HN -0.936 7.161 8.210 0.086 0.164 0.548 46 N N 5.512 124.238 118.700 0.042 0.000 2.750 46 N HA 0.191 4.982 4.740 0.085 0.000 0.253 46 N C 0.243 175.760 175.510 0.011 0.000 1.408 46 N CA -0.311 52.773 53.050 0.056 0.000 0.780 46 N CB 0.773 39.301 38.487 0.069 0.000 1.191 46 N HN 0.053 8.451 8.380 0.030 0.000 0.511 47 T N -0.515 114.027 114.554 -0.021 0.000 2.849 47 T HA -0.137 4.193 4.350 -0.033 0.000 0.270 47 T C 1.163 175.821 174.700 -0.070 0.000 1.066 47 T CA 1.367 63.436 62.100 -0.051 0.000 1.130 47 T CB 0.195 69.016 68.868 -0.078 0.000 0.864 47 T HN 0.433 8.661 8.240 -0.020 0.000 0.481 48 G N 1.674 110.424 108.800 -0.083 0.000 2.131 48 G HA2 -0.324 3.609 3.960 -0.044 0.000 0.201 48 G HA3 -0.324 3.599 3.960 -0.062 0.000 0.201 48 G C -0.308 174.494 174.900 -0.162 0.000 1.000 48 G CA -0.093 44.957 45.100 -0.084 0.000 0.680 48 G HN 0.371 8.586 8.290 -0.081 0.026 0.514 49 N N 0.155 118.688 118.700 -0.279 0.000 2.236 49 N HA 0.041 4.582 4.740 -0.333 0.000 0.196 49 N C 0.851 175.993 175.510 -0.614 0.000 1.114 49 N CA -0.828 51.949 53.050 -0.454 0.000 0.859 49 N CB 0.589 38.724 38.487 -0.586 0.000 0.982 49 N HN -0.337 7.881 8.380 -0.269 0.000 0.493 50 G N -1.804 106.733 108.800 -0.439 0.000 2.195 50 G HA2 -0.334 3.433 3.960 -0.323 0.000 0.246 50 G HA3 -0.334 3.516 3.960 -0.184 0.000 0.246 50 G C -2.019 172.587 174.900 -0.490 0.000 0.984 50 G CA 0.126 45.006 45.100 -0.367 0.000 0.633 50 G HN -0.043 7.965 8.290 -0.359 0.066 0.525 51 Y N -0.740 119.160 120.300 -0.667 0.000 2.352 51 Y HA 0.437 4.626 4.550 -0.730 -0.078 0.339 51 Y C -0.833 174.704 175.900 -0.606 0.000 0.992 51 Y CA -3.806 53.929 58.100 -0.608 0.000 1.100 51 Y CB 0.211 38.534 38.460 -0.229 0.000 1.192 51 Y HN -0.573 7.586 8.280 -0.557 -0.213 0.458 52 Y N -0.363 119.909 120.300 -0.048 0.000 2.545 52 Y HA 0.207 4.693 4.550 -0.107 0.000 0.324 52 Y C 1.034 176.872 175.900 -0.104 0.000 1.220 52 Y CA -1.651 56.355 58.100 -0.157 0.000 1.290 52 Y CB 2.071 40.306 38.460 -0.375 0.000 1.355 52 Y HN -0.028 8.073 8.280 -0.298 0.000 0.516 53 G N -1.886 106.971 108.800 0.095 0.000 2.670 53 G HA2 -0.382 3.604 3.960 0.028 0.000 0.233 53 G HA3 -0.382 3.762 3.960 0.089 -0.130 0.233 53 G C -0.514 174.394 174.900 0.014 0.000 1.251 53 G CA 1.071 46.204 45.100 0.055 0.000 0.849 53 G HN -0.052 8.313 8.290 0.125 0.000 0.588 54 G N 1.472 110.144 108.800 -0.214 0.000 2.972 54 G HA2 -0.340 2.608 3.960 -1.687 0.000 0.265 54 G HA3 -0.340 3.241 3.960 -0.633 0.000 0.265 54 G C 0.805 175.377 174.900 -0.548 0.000 1.506 54 G CA 0.543 45.144 45.100 -0.832 0.000 1.016 54 G HN 0.066 8.171 8.290 -0.189 0.071 0.563 55 V N 2.505 122.310 119.914 -0.182 0.000 3.573 55 V HA -0.034 4.125 4.120 0.065 0.000 0.270 55 V C -0.123 176.202 176.094 0.384 0.000 1.221 55 V CA -0.100 62.307 62.300 0.179 0.000 1.163 55 V CB -0.413 31.644 31.823 0.390 0.000 0.847 55 V HN -0.169 7.996 8.190 -0.042 0.000 0.468 56 Q N -3.557 116.420 119.800 0.295 0.000 2.460 56 Q HA -0.424 4.303 4.340 0.174 -0.282 0.311 56 Q C -1.497 174.707 176.000 0.340 0.000 1.396 56 Q CA 1.373 57.327 55.803 0.252 0.000 0.838 56 Q CB -2.599 26.243 28.738 0.174 0.000 1.140 56 Q HN -0.389 7.945 8.270 0.203 0.059 0.415 57 F N -5.882 114.108 119.950 0.068 0.000 2.575 57 F HA 0.429 4.750 4.527 -0.343 0.000 0.330 57 F C -1.490 174.235 175.800 -0.125 0.000 1.056 57 F CA -3.829 54.101 58.000 -0.118 0.000 0.964 57 F CB 2.320 41.279 39.000 -0.069 0.000 1.258 57 F HN -0.843 7.834 8.300 0.629 0.000 0.484 58 D N -1.931 118.266 120.400 -0.338 0.000 2.360 58 D HA -0.168 4.500 4.640 -0.111 -0.095 0.242 58 D C 0.952 177.188 176.300 -0.106 0.000 1.184 58 D CA -0.201 53.644 54.000 -0.259 0.000 0.930 58 D CB 1.644 42.264 40.800 -0.300 0.000 1.161 58 D HN -0.043 8.109 8.370 -0.362 0.000 0.447 59 Q N 2.043 121.835 119.800 -0.014 0.000 2.135 59 Q HA -0.373 4.210 4.340 0.406 0.000 0.204 59 Q C 2.021 178.148 176.000 0.211 0.000 0.981 59 Q CA 3.364 59.319 55.803 0.252 0.000 0.856 59 Q CB -0.255 28.671 28.738 0.313 0.000 0.902 59 Q HN 0.236 8.442 8.270 -0.105 0.000 0.425 60 G N -2.450 106.422 108.800 0.120 0.000 2.404 60 G HA2 -0.234 3.793 3.960 0.112 0.000 0.215 60 G HA3 -0.234 3.789 3.960 0.069 -0.022 0.215 60 G C 1.396 176.363 174.900 0.111 0.000 1.174 60 G CA 2.155 47.316 45.100 0.102 0.000 0.780 60 G HN -0.278 8.126 8.290 0.079 -0.066 0.537 61 T N 4.576 119.194 114.554 0.106 0.000 2.777 61 T HA -0.276 4.146 4.350 0.120 0.000 0.266 61 T C 1.261 176.106 174.700 0.242 0.000 1.040 61 T CA 4.481 66.681 62.100 0.167 0.000 1.141 61 T CB -0.221 68.780 68.868 0.222 0.000 0.868 61 T HN -0.003 8.697 8.240 0.062 -0.423 0.444 62 W N 2.739 123.994 121.300 -0.076 0.000 2.335 62 W HA -0.465 4.121 4.660 -0.124 0.000 0.311 62 W C 1.550 178.081 176.519 0.021 0.000 1.213 62 W CA 3.740 60.991 57.345 -0.157 0.000 1.274 62 W CB -0.205 29.067 29.460 -0.313 0.000 1.148 62 W HN 0.590 8.874 8.180 0.173 0.000 0.498 63 E N -0.505 119.834 120.200 0.232 0.000 2.150 63 E HA -0.405 4.011 4.350 0.109 0.000 0.193 63 E C 2.261 178.890 176.600 0.047 0.000 0.985 63 E CA 2.992 59.472 56.400 0.133 0.000 0.814 63 E CB -0.298 29.503 29.700 0.168 0.000 0.752 63 E HN 0.238 8.676 8.360 0.322 0.115 0.466 64 A N -0.856 122.002 122.820 0.064 0.000 1.902 64 A HA -0.157 4.185 4.320 0.035 0.000 0.217 64 A C 1.724 179.324 177.584 0.027 0.000 1.181 64 A CA 2.544 54.608 52.037 0.045 0.000 0.623 64 A CB -0.599 18.436 19.000 0.057 0.000 0.818 64 A HN -0.022 7.965 8.150 0.100 0.223 0.443 65 N N -3.570 115.141 118.700 0.019 0.000 2.467 65 N HA -0.048 4.700 4.740 0.013 0.000 0.184 65 N C 0.383 175.864 175.510 -0.048 0.000 1.106 65 N CA 0.712 53.758 53.050 -0.007 0.000 0.892 65 N CB 1.090 39.580 38.487 0.005 0.000 0.969 65 N HN -0.371 8.035 8.380 0.043 0.000 0.454 66 G N -1.571 107.179 108.800 -0.083 0.000 2.303 66 G HA2 -0.266 3.752 3.960 -0.060 0.000 0.260 66 G HA3 -0.266 3.665 3.960 -0.049 0.000 0.260 66 G C 0.303 175.122 174.900 -0.134 0.000 1.106 66 G CA -0.012 45.038 45.100 -0.082 0.000 0.900 66 G HN -0.561 7.562 8.290 -0.074 0.122 0.495 67 G N -1.172 107.345 108.800 -0.472 0.000 2.572 67 G HA2 -0.077 3.785 3.960 -0.163 0.000 0.216 67 G HA3 -0.077 2.264 3.960 -2.697 0.000 0.216 67 G C 0.466 175.365 174.900 -0.001 0.000 1.133 67 G CA 0.534 45.130 45.100 -0.839 0.000 0.791 67 G HN 0.538 8.394 8.290 -0.538 0.110 0.538 68 L N -0.767 120.520 121.223 0.107 0.000 2.191 68 L HA -0.352 4.443 4.340 0.492 -0.160 0.212 68 L C 1.123 178.062 176.870 0.115 0.000 1.103 68 L CA 1.827 56.824 54.840 0.262 0.000 0.769 68 L CB -0.697 41.454 42.059 0.154 0.000 0.908 68 L HN -0.281 7.867 8.230 -0.034 0.062 0.438 69 R N -3.050 117.414 120.500 -0.061 0.000 2.148 69 R HA -0.337 3.934 4.340 -0.115 0.000 0.227 69 R C 1.656 177.825 176.300 -0.217 0.000 1.103 69 R CA 2.550 58.525 56.100 -0.209 0.000 0.983 69 R CB -0.578 29.479 30.300 -0.405 0.000 0.874 69 R HN -0.730 7.450 8.270 -0.101 0.030 0.451 70 Y N -2.212 118.111 120.300 0.039 0.000 2.365 70 Y HA -0.238 4.341 4.550 0.048 0.000 0.293 70 Y C -0.655 175.340 175.900 0.158 0.000 1.119 70 Y CA 1.871 60.021 58.100 0.084 0.000 1.203 70 Y CB 0.931 39.438 38.460 0.079 0.000 1.026 70 Y HN -0.635 7.504 8.280 0.011 0.147 0.549 71 A N -4.808 118.253 122.820 0.401 0.000 2.449 71 A HA 0.183 4.604 4.320 0.168 0.000 0.304 71 A C -2.929 174.885 177.584 0.384 0.000 1.004 71 A CA -0.802 51.411 52.037 0.293 0.000 0.871 71 A CB -0.246 18.890 19.000 0.227 0.000 1.092 71 A HN -0.162 8.136 8.150 0.445 0.119 0.364 72 P HA -0.185 4.417 4.420 0.303 0.000 0.227 72 P C -1.659 175.575 177.300 -0.109 0.000 1.145 72 P CA 0.939 64.132 63.100 0.155 0.000 0.769 72 P CB 0.090 31.809 31.700 0.031 0.000 0.769 73 R N -6.899 113.379 120.500 -0.369 0.000 2.626 73 R HA 0.124 3.616 4.340 -1.414 0.000 0.274 73 R C -0.410 175.277 176.300 -1.022 0.000 1.031 73 R CA -1.812 53.660 56.100 -1.047 0.000 0.898 73 R CB 1.946 31.564 30.300 -1.137 0.000 1.222 73 R HN -0.896 7.181 8.270 -0.148 0.104 0.455 74 A N 2.548 124.459 122.820 -1.514 0.000 2.019 74 A HA -0.294 3.280 4.320 -1.374 -0.078 0.219 74 A C -0.588 176.809 177.584 -0.312 0.000 1.164 74 A CA 2.321 53.676 52.037 -1.136 0.000 0.644 74 A CB -0.346 18.109 19.000 -0.908 0.000 0.805 74 A HN 0.744 7.937 8.150 -1.594 0.000 0.449 75 D N -6.521 113.722 120.400 -0.261 0.000 2.355 75 D HA -0.039 4.973 4.640 0.041 -0.347 0.218 75 D C 0.985 177.251 176.300 -0.057 0.000 1.004 75 D CA 0.838 54.798 54.000 -0.066 0.000 0.880 75 D CB -0.296 40.483 40.800 -0.034 0.000 0.911 75 D HN -0.099 7.984 8.370 -0.421 0.034 0.528 76 L N -0.567 120.586 121.223 -0.116 0.000 2.357 76 L HA 0.139 4.463 4.340 -0.027 0.000 0.211 76 L C -0.324 176.566 176.870 0.035 0.000 1.075 76 L CA 0.214 55.028 54.840 -0.045 0.000 0.830 76 L CB 1.318 43.333 42.059 -0.074 0.000 0.996 76 L HN -0.365 7.540 8.230 -0.229 0.187 0.467 77 A N -2.320 120.547 122.820 0.078 0.000 2.313 77 A HA 0.056 4.480 4.320 0.173 0.000 0.261 77 A C -1.133 176.542 177.584 0.152 0.000 1.090 77 A CA -0.302 51.848 52.037 0.189 0.000 0.807 77 A CB 1.550 20.800 19.000 0.417 0.000 1.055 77 A HN -0.614 7.454 8.150 0.001 0.083 0.492 78 T N -1.825 112.791 114.554 0.102 0.000 2.892 78 T HA 0.310 4.653 4.350 -0.011 0.000 0.280 78 T C 1.509 176.125 174.700 -0.140 0.000 1.004 78 T CA -1.803 60.280 62.100 -0.029 0.000 0.950 78 T CB 2.017 70.833 68.868 -0.087 0.000 1.309 78 T HN 0.465 9.219 8.240 0.114 -0.445 0.592 79 R N -0.714 119.413 120.500 -0.623 0.000 2.094 79 R HA -0.401 2.445 4.340 -2.490 0.000 0.239 79 R C 2.042 178.104 176.300 -0.396 0.000 1.137 79 R CA 5.131 60.485 56.100 -1.242 0.000 0.943 79 R CB -0.414 29.109 30.300 -1.295 0.000 0.850 79 R HN 0.532 8.428 8.270 -0.623 0.000 0.433 80 E N -2.168 117.884 120.200 -0.246 0.000 2.204 80 E HA -0.252 4.036 4.350 -0.102 0.000 0.194 80 E C 2.376 178.897 176.600 -0.131 0.000 0.989 80 E CA 2.464 58.789 56.400 -0.126 0.000 0.824 80 E CB -0.965 28.684 29.700 -0.086 0.000 0.756 80 E HN 0.082 8.280 8.360 -0.271 0.000 0.477 81 E N 0.617 120.763 120.200 -0.090 0.000 2.046 81 E HA -0.264 3.801 4.350 -0.476 0.000 0.190 81 E C 2.408 178.908 176.600 -0.166 0.000 0.982 81 E CA 3.042 59.323 56.400 -0.199 0.000 0.800 81 E CB -0.480 29.260 29.700 0.067 0.000 0.756 81 E HN -0.549 7.673 8.360 -0.049 0.109 0.449 82 Q N 0.065 120.009 119.800 0.240 0.000 2.181 82 Q HA -0.278 4.502 4.340 0.733 0.000 0.205 82 Q C 2.826 178.813 176.000 -0.022 0.000 0.980 82 Q CA 3.348 59.428 55.803 0.463 0.000 0.862 82 Q CB -0.372 28.861 28.738 0.826 0.000 0.905 82 Q HN -0.145 8.299 8.270 0.289 0.000 0.429 83 I N -0.583 119.891 120.570 -0.159 0.000 2.179 83 I HA -0.550 2.911 4.170 -1.182 0.000 0.242 83 I C 1.676 177.452 176.117 -0.569 0.000 1.088 83 I CA 4.074 65.045 61.300 -0.548 0.000 1.357 83 I CB -0.201 37.683 38.000 -0.195 0.000 1.051 83 I HN 0.355 8.496 8.210 0.010 0.075 0.409 84 A N -0.455 122.096 122.820 -0.448 0.000 1.877 84 A HA -0.376 3.773 4.320 -0.284 0.000 0.216 84 A C 2.063 179.369 177.584 -0.462 0.000 1.186 84 A CA 3.209 54.974 52.037 -0.452 0.000 0.620 84 A CB -0.815 17.804 19.000 -0.635 0.000 0.822 84 A HN -0.270 7.434 8.150 -0.413 0.198 0.443 85 V N -1.366 118.195 119.914 -0.590 0.000 2.307 85 V HA -0.530 3.386 4.120 -0.341 0.000 0.245 85 V C 2.002 177.985 176.094 -0.185 0.000 1.045 85 V CA 4.021 66.078 62.300 -0.405 0.000 1.024 85 V CB -0.170 31.246 31.823 -0.679 0.000 0.651 85 V HN 0.021 7.789 8.190 -0.703 0.000 0.449 86 A N -1.148 121.473 122.820 -0.332 0.000 2.019 86 A HA -0.227 3.882 4.320 -0.352 0.000 0.219 86 A C 2.140 179.410 177.584 -0.523 0.000 1.164 86 A CA 2.801 54.445 52.037 -0.655 0.000 0.644 86 A CB -0.821 17.187 19.000 -1.654 0.000 0.805 86 A HN 0.024 7.977 8.150 -0.328 0.000 0.449 87 E N -1.342 118.582 120.200 -0.460 0.000 2.085 87 E HA -0.343 3.966 4.350 -0.068 0.000 0.194 87 E C 2.575 179.121 176.600 -0.090 0.000 0.994 87 E CA 2.950 59.240 56.400 -0.184 0.000 0.801 87 E CB -0.494 29.124 29.700 -0.137 0.000 0.743 87 E HN -0.082 7.727 8.360 -0.535 0.230 0.453 88 V N -1.584 118.279 119.914 -0.085 0.000 2.358 88 V HA -0.339 3.768 4.120 -0.022 0.000 0.246 88 V C 2.238 178.332 176.094 0.000 0.000 1.047 88 V CA 3.859 66.142 62.300 -0.029 0.000 1.035 88 V CB -0.779 31.035 31.823 -0.015 0.000 0.658 88 V HN -0.592 7.522 8.190 -0.127 0.000 0.452 89 T N 0.668 115.239 114.554 0.028 0.000 2.737 89 T HA -0.284 4.127 4.350 0.054 -0.029 0.265 89 T C 1.771 176.560 174.700 0.150 0.000 1.038 89 T CA 4.591 66.751 62.100 0.099 0.000 1.144 89 T CB -0.047 68.915 68.868 0.157 0.000 0.866 89 T HN -0.673 7.481 8.240 -0.006 0.082 0.434 90 R N 2.518 123.111 120.500 0.154 0.000 2.115 90 R HA -0.172 4.347 4.340 0.125 -0.104 0.230 90 R C 2.391 178.609 176.300 -0.136 0.000 1.111 90 R CA 2.778 58.840 56.100 -0.062 0.000 0.976 90 R CB -0.793 29.188 30.300 -0.533 0.000 0.870 90 R HN 0.596 8.805 8.270 0.096 0.118 0.445 91 L N -0.401 120.781 121.223 -0.069 0.000 2.131 91 L HA -0.190 4.111 4.340 -0.065 0.000 0.210 91 L C 0.941 177.796 176.870 -0.026 0.000 1.092 91 L CA 2.668 57.479 54.840 -0.048 0.000 0.759 91 L CB 0.015 42.059 42.059 -0.025 0.000 0.903 91 L HN -0.276 7.797 8.230 -0.039 0.134 0.435 92 R N -2.308 118.186 120.500 -0.010 0.000 2.087 92 R HA -0.121 4.219 4.340 0.000 0.000 0.216 92 R C 1.658 177.960 176.300 0.004 0.000 1.114 92 R CA 1.890 57.991 56.100 0.001 0.000 1.002 92 R CB 0.361 30.666 30.300 0.008 0.000 0.903 92 R HN -0.524 7.599 8.270 -0.002 0.146 0.445 93 Q N -3.538 116.267 119.800 0.008 0.000 2.396 93 Q HA 0.075 4.426 4.340 0.019 0.000 0.220 93 Q C 0.991 177.011 176.000 0.032 0.000 0.900 93 Q CA 0.079 55.895 55.803 0.021 0.000 0.925 93 Q CB 2.120 30.869 28.738 0.019 0.000 1.065 93 Q HN -0.481 7.797 8.270 0.013 0.000 0.535 94 G N -0.521 108.262 108.800 -0.029 0.000 3.110 94 G HA2 -0.232 3.643 3.960 -0.188 0.000 0.238 94 G HA3 -0.232 3.775 3.960 0.079 0.000 0.238 94 G C -2.009 172.693 174.900 -0.329 0.000 1.647 94 G CA -0.126 44.916 45.100 -0.097 0.000 1.146 94 G HN 0.204 8.337 8.290 -0.056 0.124 0.545 95 W N 1.441 122.855 121.300 0.191 0.000 1.948 95 W HA 0.295 5.384 4.660 0.714 0.000 0.300 95 W C 0.763 177.453 176.519 0.284 0.000 0.890 95 W CA -0.994 56.549 57.345 0.331 0.000 1.799 95 W CB 0.760 30.263 29.460 0.072 0.000 1.073 95 W HN 0.041 8.434 8.180 0.355 0.000 0.499 96 G N 1.782 110.761 108.800 0.298 0.000 2.442 96 G HA2 -0.341 3.711 3.960 0.154 0.000 0.219 96 G HA3 -0.341 3.674 3.960 0.092 0.000 0.219 96 G C -0.182 174.754 174.900 0.059 0.000 1.141 96 G CA 1.934 47.123 45.100 0.149 0.000 0.763 96 G HN -0.234 8.136 8.290 0.244 0.067 0.554 97 A N -1.927 120.859 122.820 -0.057 0.000 2.119 97 A HA 0.016 4.187 4.320 -0.247 0.000 0.216 97 A C -0.455 176.887 177.584 -0.403 0.000 1.152 97 A CA 0.375 52.193 52.037 -0.366 0.000 0.708 97 A CB -0.233 18.308 19.000 -0.765 0.000 0.805 97 A HN -0.212 7.929 8.150 0.011 0.016 0.460 98 W N -1.336 120.024 121.300 0.101 0.000 2.283 98 W HA 0.396 5.115 4.660 0.098 0.000 0.317 98 W C -2.140 174.437 176.519 0.097 0.000 1.042 98 W CA -1.838 55.584 57.345 0.129 0.000 1.348 98 W CB 0.719 30.324 29.460 0.242 0.000 1.216 98 W HN -0.410 7.816 8.180 0.405 0.196 0.404 99 P HA -0.033 4.447 4.420 0.100 0.000 0.330 99 P C 0.130 177.492 177.300 0.103 0.000 1.436 99 P CA -0.425 62.747 63.100 0.120 0.000 0.845 99 P CB 0.620 32.367 31.700 0.077 0.000 2.027 100 V N -1.569 118.382 119.914 0.061 0.000 2.568 100 V HA -0.425 3.704 4.120 0.015 0.000 0.253 100 V C 1.906 178.012 176.094 0.020 0.000 1.072 100 V CA 3.476 65.793 62.300 0.029 0.000 1.084 100 V CB -0.715 31.120 31.823 0.019 0.000 0.676 100 V HN 0.226 8.450 8.190 0.056 0.000 0.469 101 c N -1.797 116.837 118.600 0.056 0.000 2.425 101 c HA -0.266 4.314 4.570 0.017 0.000 0.277 101 c C 2.023 176.109 174.090 -0.006 0.000 1.280 101 c CA 3.277 59.634 56.329 0.048 0.000 1.744 101 c CB -2.855 39.722 42.510 0.113 0.000 1.989 101 c HN 0.187 8.435 8.230 0.084 0.033 0.491 102 A N -0.130 122.707 122.820 0.029 0.000 1.897 102 A HA -0.290 3.868 4.320 -0.269 0.000 0.215 102 A C 1.412 178.827 177.584 -0.282 0.000 1.181 102 A CA 2.935 54.889 52.037 -0.139 0.000 0.620 102 A CB -0.763 18.288 19.000 0.086 0.000 0.821 102 A HN -0.004 8.106 8.150 0.125 0.116 0.443 103 A N -1.384 121.348 122.820 -0.147 0.000 1.908 103 A HA -0.263 3.933 4.320 -0.208 0.000 0.218 103 A C 2.458 179.944 177.584 -0.163 0.000 1.181 103 A CA 2.662 54.605 52.037 -0.156 0.000 0.627 103 A CB -0.636 18.318 19.000 -0.076 0.000 0.818 103 A HN -0.606 7.441 8.150 -0.056 0.069 0.445 104 R N -1.603 118.825 120.500 -0.121 0.000 2.096 104 R HA -0.187 4.098 4.340 -0.092 0.000 0.235 104 R C 1.936 178.147 176.300 -0.149 0.000 1.127 104 R CA 1.973 58.009 56.100 -0.106 0.000 0.968 104 R CB -0.324 29.938 30.300 -0.063 0.000 0.861 104 R HN 0.274 8.490 8.270 -0.089 0.000 0.440 105 A N -4.780 117.912 122.820 -0.213 0.000 2.067 105 A HA -0.032 4.176 4.320 -0.186 0.000 0.217 105 A C -0.461 176.899 177.584 -0.373 0.000 1.156 105 A CA 0.399 52.273 52.037 -0.272 0.000 0.683 105 A CB 0.920 19.721 19.000 -0.332 0.000 0.808 105 A HN -0.335 7.560 8.150 -0.216 0.126 0.455 106 G N -3.241 105.300 108.800 -0.431 0.000 2.932 106 G HA2 -0.248 3.515 3.960 -0.328 0.000 0.180 106 G HA3 -0.248 3.471 3.960 -0.401 0.000 0.180 106 G C -1.566 172.900 174.900 -0.723 0.000 1.072 106 G CA -0.507 44.322 45.100 -0.452 0.000 0.997 106 G HN -0.322 7.584 8.290 -0.395 0.147 0.541 107 A N -0.521 121.868 122.820 -0.717 0.000 2.498 107 A HA -0.023 3.147 4.320 -1.916 0.000 0.239 107 A C -0.972 176.282 177.584 -0.550 0.000 1.068 107 A CA 0.409 51.881 52.037 -0.942 0.000 0.766 107 A CB 0.704 19.426 19.000 -0.464 0.000 1.003 107 A HN -0.494 7.353 8.150 -0.505 0.000 0.497 108 R N 0.000 120.252 120.500 -0.413 0.000 2.786 108 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 108 R CA 0.000 56.113 56.100 0.022 0.000 0.921 108 R CB 0.000 30.274 30.300 -0.043 0.000 0.687 108 R HN 0.000 7.781 8.270 -0.815 0.000 0.535