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 1s62_3_A DATA FIRST_RESID 1 DATA SEQUENCE AEFGNTKNNG ASGADINNYA GQIKSAIESK FYDASSYAGK TcTLRIKLAP DATA SEQUENCE DGMLLDIKPE GGDPALcQAA LAAAKLAKIP KPPSQAVYEV FKNAPLDFKP DATA SEQUENCE HH 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 A HA 0.000 4.201 4.320 -0.199 0.000 0.244 1 A C 0.000 177.203 177.584 -0.635 0.000 1.274 1 A CA 0.000 51.861 52.037 -0.292 0.000 0.836 1 A CB 0.000 18.894 19.000 -0.176 0.000 0.831 2 E N -0.661 119.233 120.200 -0.511 0.000 2.191 2 E HA 0.321 4.239 4.350 -0.720 0.000 0.278 2 E C -1.059 175.234 176.600 -0.513 0.000 0.972 2 E CA -0.610 55.459 56.400 -0.551 0.000 0.804 2 E CB 0.593 30.148 29.700 -0.241 0.000 1.110 2 E HN -0.003 8.170 8.360 -0.313 0.000 0.394 3 F N 1.985 121.934 119.950 -0.001 0.000 2.291 3 F HA 0.165 4.691 4.527 -0.002 0.000 0.368 3 F C 0.876 176.675 175.800 -0.002 0.000 1.085 3 F CA -1.497 56.502 58.000 -0.002 0.000 1.165 3 F CB -0.164 38.835 39.000 -0.001 0.000 1.429 3 F HN 0.308 8.299 8.300 -0.514 0.000 0.503 4 G N 4.653 113.520 108.800 0.112 0.000 3.197 4 G HA2 -0.173 3.820 3.960 0.054 0.000 0.257 4 G HA3 -0.173 3.810 3.960 0.038 0.000 0.257 4 G C -0.018 174.923 174.900 0.069 0.000 0.835 4 G CA -0.335 44.804 45.100 0.065 0.000 2.001 4 G HN 0.673 9.018 8.290 0.091 0.000 0.625 5 N N 2.502 121.254 118.700 0.088 0.000 2.356 5 N HA -0.415 4.360 4.740 0.058 0.000 0.217 5 N C 0.271 175.809 175.510 0.048 0.000 0.296 5 N CA 2.648 55.733 53.050 0.058 0.000 4.166 5 N CB -1.317 37.191 38.487 0.036 0.000 0.821 5 N HN 0.339 8.719 8.380 0.122 0.073 0.229 6 T N -1.441 113.139 114.554 0.044 0.000 3.057 6 T HA -0.093 4.269 4.350 0.020 0.000 0.254 6 T C -1.091 173.635 174.700 0.044 0.000 1.094 6 T CA 0.075 62.194 62.100 0.031 0.000 1.088 6 T CB 0.807 69.686 68.868 0.019 0.000 0.934 6 T HN -0.111 8.084 8.240 0.043 0.071 0.497 7 K N 1.783 122.232 120.400 0.082 0.000 5.420 7 K HA -0.407 4.017 4.320 0.174 0.000 0.407 7 K C -0.121 176.524 176.600 0.074 0.000 1.074 7 K CA 0.719 57.078 56.287 0.120 0.000 1.247 7 K CB -1.247 31.323 32.500 0.117 0.000 1.725 7 K HN -0.158 8.103 8.250 0.090 0.043 0.408 8 N N -0.506 118.229 118.700 0.058 0.000 3.371 8 N HA -0.441 4.314 4.740 0.024 0.000 0.225 8 N C -1.154 174.366 175.510 0.017 0.000 0.158 8 N CA 2.237 55.306 53.050 0.032 0.000 3.732 8 N CB -0.688 37.819 38.487 0.033 0.000 1.091 8 N HN 0.552 8.969 8.380 0.061 0.000 0.250 9 N N -0.017 118.691 118.700 0.014 0.000 2.598 9 N HA 0.119 4.860 4.740 0.000 0.000 0.263 9 N C -2.611 172.898 175.510 -0.003 0.000 1.254 9 N CA -0.304 52.746 53.050 0.000 0.000 0.863 9 N CB 2.668 41.148 38.487 -0.011 0.000 1.586 9 N HN -0.077 8.269 8.380 0.020 0.046 0.491 10 G N -0.029 108.766 108.800 -0.008 0.000 2.738 10 G HA2 0.181 4.133 3.960 -0.013 0.000 0.281 10 G HA3 0.181 4.137 3.960 -0.006 0.000 0.281 10 G C -1.001 173.888 174.900 -0.017 0.000 1.527 10 G CA -0.001 45.092 45.100 -0.011 0.000 1.132 10 G HN 0.147 8.431 8.290 -0.010 0.000 0.569 11 A N 4.933 127.737 122.820 -0.026 0.000 2.505 11 A HA 0.167 4.469 4.320 -0.030 0.000 0.271 11 A C -0.340 177.235 177.584 -0.014 0.000 1.112 11 A CA 0.722 52.742 52.037 -0.028 0.000 0.781 11 A CB 0.026 19.000 19.000 -0.044 0.000 1.059 11 A HN 0.457 8.589 8.150 -0.030 0.000 0.508 12 S N 3.611 119.308 115.700 -0.006 0.000 2.768 12 S HA 0.393 4.863 4.470 0.000 0.000 0.300 12 S C 0.042 174.651 174.600 0.015 0.000 1.122 12 S CA -1.388 56.813 58.200 0.002 0.000 0.995 12 S CB 1.199 64.400 63.200 0.002 0.000 1.195 12 S HN 0.267 8.571 8.310 -0.009 0.000 0.547 13 G N -1.475 107.336 108.800 0.018 0.000 2.663 13 G HA2 -0.164 3.812 3.960 0.027 0.000 0.686 13 G HA3 -0.164 3.822 3.960 0.043 0.000 0.686 13 G C -1.991 172.928 174.900 0.032 0.000 1.288 13 G CA -0.737 44.382 45.100 0.031 0.000 0.836 13 G HN -0.297 8.000 8.290 0.012 0.000 0.584 14 A N -0.465 122.377 122.820 0.036 0.000 2.050 14 A HA 0.041 4.373 4.320 0.019 0.000 0.214 14 A C 1.206 178.815 177.584 0.042 0.000 1.577 14 A CA 0.793 52.846 52.037 0.028 0.000 0.752 14 A CB 0.382 19.391 19.000 0.015 0.000 1.220 14 A HN 0.313 8.488 8.150 0.041 0.000 0.543 15 D N 0.500 120.934 120.400 0.055 0.000 2.087 15 D HA -0.330 4.327 4.640 0.030 0.000 0.192 15 D C 2.053 178.452 176.300 0.165 0.000 0.993 15 D CA 2.767 56.815 54.000 0.079 0.000 0.828 15 D CB -1.000 39.855 40.800 0.092 0.000 0.968 15 D HN 0.227 8.626 8.370 0.050 0.000 0.448 16 I N -0.850 119.842 120.570 0.204 0.000 2.208 16 I HA -0.490 3.985 4.170 0.508 0.000 0.245 16 I C 1.886 178.182 176.117 0.299 0.000 1.097 16 I CA 3.497 65.002 61.300 0.342 0.000 1.363 16 I CB -0.507 37.654 38.000 0.269 0.000 1.051 16 I HN -0.187 8.117 8.210 0.157 0.000 0.413 17 N N -1.435 117.357 118.700 0.154 0.000 2.142 17 N HA -0.354 4.438 4.740 0.087 0.000 0.186 17 N C 1.941 177.505 175.510 0.090 0.000 1.023 17 N CA 3.049 56.156 53.050 0.095 0.000 0.852 17 N CB -0.375 38.137 38.487 0.042 0.000 0.998 17 N HN -0.215 8.237 8.380 0.120 0.000 0.424 18 N N 0.501 119.243 118.700 0.071 0.000 2.084 18 N HA -0.312 4.425 4.740 -0.004 0.000 0.190 18 N C 2.158 177.688 175.510 0.034 0.000 1.030 18 N CA 3.065 56.122 53.050 0.012 0.000 0.849 18 N CB -0.083 38.376 38.487 -0.048 0.000 1.012 18 N HN 0.137 8.382 8.380 0.073 0.179 0.423 19 Y N 0.460 120.772 120.300 0.019 0.000 2.145 19 Y HA -0.390 4.125 4.550 -0.059 0.000 0.286 19 Y C 1.755 177.730 175.900 0.126 0.000 1.145 19 Y CA 3.638 61.729 58.100 -0.016 0.000 1.148 19 Y CB -0.173 38.135 38.460 -0.254 0.000 0.981 19 Y HN 0.300 8.598 8.280 0.207 0.107 0.507 20 A N -2.599 120.488 122.820 0.446 0.000 2.019 20 A HA -0.313 4.222 4.320 0.357 0.000 0.219 20 A C 2.317 179.951 177.584 0.085 0.000 1.164 20 A CA 2.802 55.001 52.037 0.271 0.000 0.644 20 A CB -0.956 18.120 19.000 0.127 0.000 0.805 20 A HN 0.194 8.629 8.150 0.475 0.000 0.449 21 G N -1.698 107.139 108.800 0.061 0.000 2.404 21 G HA2 -0.350 3.576 3.960 -0.057 0.000 0.214 21 G HA3 -0.350 3.602 3.960 -0.013 0.000 0.214 21 G C 1.365 176.259 174.900 -0.009 0.000 1.189 21 G CA 1.577 46.671 45.100 -0.011 0.000 0.789 21 G HN -0.004 8.217 8.290 0.099 0.129 0.533 22 Q N 1.728 121.537 119.800 0.015 0.000 2.224 22 Q HA -0.236 4.096 4.340 -0.014 0.000 0.203 22 Q C 2.484 178.513 176.000 0.049 0.000 0.970 22 Q CA 2.305 58.112 55.803 0.006 0.000 0.865 22 Q CB -0.530 28.188 28.738 -0.034 0.000 0.922 22 Q HN 0.086 8.370 8.270 0.024 0.000 0.445 23 I N 1.051 121.691 120.570 0.117 0.000 2.226 23 I HA -0.495 3.762 4.170 0.145 0.000 0.245 23 I C 1.801 177.996 176.117 0.130 0.000 1.100 23 I CA 4.168 65.568 61.300 0.166 0.000 1.374 23 I CB -0.392 37.779 38.000 0.285 0.000 1.057 23 I HN -0.057 8.210 8.210 0.143 0.029 0.413 24 K N -0.589 119.829 120.400 0.030 0.000 2.057 24 K HA -0.357 3.908 4.320 -0.091 0.000 0.207 24 K C 2.581 179.065 176.600 -0.194 0.000 1.049 24 K CA 3.689 59.832 56.287 -0.240 0.000 0.931 24 K CB -0.413 31.796 32.500 -0.484 0.000 0.714 24 K HN -0.666 7.498 8.250 0.007 0.091 0.440 25 S N 0.224 115.889 115.700 -0.059 0.000 2.356 25 S HA -0.299 4.194 4.470 0.038 0.000 0.223 25 S C 2.157 176.771 174.600 0.024 0.000 1.032 25 S CA 3.398 61.600 58.200 0.003 0.000 1.005 25 S CB -0.680 62.514 63.200 -0.010 0.000 0.867 25 S HN -0.492 7.708 8.310 -0.052 0.080 0.449 26 A N 2.461 125.297 122.820 0.027 0.000 1.908 26 A HA -0.241 4.097 4.320 0.029 0.000 0.218 26 A C 2.044 179.655 177.584 0.045 0.000 1.181 26 A CA 2.805 54.863 52.037 0.035 0.000 0.627 26 A CB -0.736 18.290 19.000 0.043 0.000 0.818 26 A HN 0.301 8.355 8.150 0.027 0.112 0.445 27 I N -2.446 118.156 120.570 0.054 0.000 2.226 27 I HA -0.456 3.693 4.170 -0.036 0.000 0.245 27 I C 1.697 177.895 176.117 0.134 0.000 1.100 27 I CA 3.423 64.750 61.300 0.045 0.000 1.374 27 I CB 0.016 38.033 38.000 0.028 0.000 1.057 27 I HN -0.224 8.014 8.210 0.053 0.005 0.413 28 E N 0.465 120.808 120.200 0.239 0.000 2.216 28 E HA -0.162 4.302 4.350 0.189 0.000 0.192 28 E C 2.017 178.596 176.600 -0.035 0.000 0.988 28 E CA 2.099 58.596 56.400 0.162 0.000 0.834 28 E CB -0.016 29.800 29.700 0.194 0.000 0.772 28 E HN -0.250 8.180 8.360 0.252 0.082 0.479 29 S N -1.244 114.422 115.700 -0.056 0.000 2.851 29 S HA -0.085 4.079 4.470 -0.511 0.000 0.227 29 S C -0.144 174.543 174.600 0.146 0.000 0.958 29 S CA 1.752 59.877 58.200 -0.125 0.000 0.990 29 S CB -0.540 62.630 63.200 -0.049 0.000 0.790 29 S HN 0.143 8.242 8.310 0.013 0.218 0.509 30 K N -2.099 118.445 120.400 0.240 0.000 2.550 30 K HA 0.139 4.662 4.320 0.337 0.000 0.205 30 K C -0.355 176.598 176.600 0.589 0.000 1.429 30 K CA 1.525 58.020 56.287 0.348 0.000 0.997 30 K CB 1.134 33.749 32.500 0.192 0.000 1.328 30 K HN -0.625 7.574 8.250 0.192 0.166 0.546 31 F N -2.133 117.951 119.950 0.223 0.000 2.680 31 F HA 0.190 4.814 4.527 0.163 0.000 0.290 31 F C 0.465 176.450 175.800 0.309 0.000 1.114 31 F CA -0.257 57.860 58.000 0.194 0.000 1.333 31 F CB 1.999 41.052 39.000 0.087 0.000 1.091 31 F HN -0.402 8.075 8.300 0.456 0.097 0.606 32 Y N -2.354 118.070 120.300 0.207 0.000 2.877 32 Y HA -0.566 4.270 4.550 0.127 -0.209 0.467 32 Y C 1.452 177.416 175.900 0.107 0.000 1.185 32 Y CA 2.535 60.710 58.100 0.124 0.000 2.565 32 Y CB -2.031 36.474 38.460 0.076 0.000 1.217 32 Y HN 0.400 8.778 8.280 0.360 0.118 0.629 33 D N -0.164 120.405 120.400 0.282 0.000 2.378 33 D HA -0.206 4.524 4.640 0.150 0.000 0.227 33 D C -0.196 176.198 176.300 0.156 0.000 1.012 33 D CA 1.290 55.390 54.000 0.168 0.000 0.905 33 D CB -0.957 39.917 40.800 0.123 0.000 0.895 33 D HN 0.276 8.858 8.370 0.353 0.000 0.532 34 A N -0.701 122.222 122.820 0.172 0.000 1.874 34 A HA -0.134 4.291 4.320 0.176 0.000 0.214 34 A C 0.923 178.655 177.584 0.248 0.000 1.189 34 A CA 2.125 54.271 52.037 0.182 0.000 0.615 34 A CB 0.221 19.242 19.000 0.036 0.000 0.830 34 A HN -0.672 7.366 8.150 0.210 0.238 0.443 35 S N -2.372 113.459 115.700 0.218 0.000 2.453 35 S HA -0.157 4.326 4.470 0.022 0.000 0.231 35 S C 0.832 175.433 174.600 0.002 0.000 1.005 35 S CA 1.847 60.073 58.200 0.043 0.000 0.949 35 S CB 0.454 63.621 63.200 -0.055 0.000 0.774 35 S HN -0.549 7.824 8.310 0.258 0.091 0.510 36 S N 3.028 118.784 115.700 0.093 0.000 4.139 36 S HA -0.016 4.489 4.470 0.057 0.000 0.215 36 S C -1.126 173.568 174.600 0.156 0.000 1.390 36 S CA 0.296 58.553 58.200 0.094 0.000 0.885 36 S CB -1.328 61.924 63.200 0.088 0.000 1.560 36 S HN -0.672 7.577 8.310 0.131 0.139 0.449 37 Y N 4.465 124.758 120.300 -0.011 0.000 2.483 37 Y HA -0.130 4.424 4.550 0.007 0.000 0.243 37 Y C -1.014 174.881 175.900 -0.008 0.000 1.024 37 Y CA 1.803 59.903 58.100 0.001 0.000 1.091 37 Y CB 1.346 39.815 38.460 0.014 0.000 1.034 37 Y HN -0.211 8.150 8.280 0.219 0.050 0.475 38 A N -3.747 119.162 122.820 0.148 0.000 2.594 38 A HA 0.210 4.519 4.320 -0.018 0.000 0.307 38 A C -1.001 176.627 177.584 0.074 0.000 1.203 38 A CA -0.376 51.681 52.037 0.034 0.000 0.644 38 A CB 1.209 20.189 19.000 -0.034 0.000 1.349 38 A HN -0.486 7.855 8.150 0.319 0.000 0.510 39 G N -1.569 107.257 108.800 0.043 0.000 3.316 39 G HA2 0.015 4.011 3.960 0.059 0.000 0.255 39 G HA3 0.015 3.996 3.960 0.035 0.000 0.255 39 G C -1.303 173.639 174.900 0.071 0.000 0.880 39 G CA 0.241 45.372 45.100 0.052 0.000 1.956 39 G HN 0.219 8.520 8.290 0.017 0.000 0.634 40 K N 1.815 122.276 120.400 0.102 0.000 2.313 40 K HA 0.394 4.764 4.320 0.082 0.000 0.235 40 K C -1.524 175.132 176.600 0.095 0.000 1.035 40 K CA -1.281 55.068 56.287 0.103 0.000 0.868 40 K CB 3.150 35.736 32.500 0.144 0.000 1.232 40 K HN -0.318 7.933 8.250 0.120 0.071 0.459 41 T N -0.926 113.677 114.554 0.082 0.000 2.971 41 T HA 0.209 4.616 4.350 0.095 0.000 0.304 41 T C -2.579 172.166 174.700 0.076 0.000 1.038 41 T CA -0.534 61.613 62.100 0.079 0.000 1.007 41 T CB 1.792 70.695 68.868 0.059 0.000 1.055 41 T HN -0.025 8.260 8.240 0.075 0.000 0.451 42 c N 5.179 123.839 118.600 0.099 0.000 2.653 42 c HA 0.342 5.091 4.570 0.062 -0.142 0.291 42 c C -0.218 173.945 174.090 0.120 0.000 1.064 42 c CA -0.891 55.492 56.329 0.090 0.000 1.469 42 c CB 0.827 43.380 42.510 0.072 0.000 1.861 42 c HN 0.581 8.771 8.230 0.129 0.117 0.434 43 T N 9.341 123.943 114.554 0.080 0.000 2.784 43 T HA -0.023 4.558 4.350 0.090 -0.177 0.291 43 T C -0.876 173.871 174.700 0.078 0.000 0.942 43 T CA 0.996 63.141 62.100 0.074 0.000 1.161 43 T CB -0.309 68.580 68.868 0.035 0.000 0.885 43 T HN 0.778 9.052 8.240 0.058 0.000 0.534 44 L N 7.217 128.515 121.223 0.125 0.000 2.280 44 L HA 0.239 4.714 4.340 0.045 -0.107 0.287 44 L C -1.228 175.677 176.870 0.059 0.000 1.023 44 L CA -1.149 53.744 54.840 0.089 0.000 0.819 44 L CB 0.924 43.048 42.059 0.109 0.000 1.212 44 L HN 0.952 9.293 8.230 0.185 0.000 0.420 45 R N 4.221 124.733 120.500 0.021 0.000 2.612 45 R HA 0.069 4.406 4.340 -0.005 0.000 0.273 45 R C -1.141 175.157 176.300 -0.003 0.000 1.376 45 R CA -0.335 55.765 56.100 0.001 0.000 1.171 45 R CB -1.008 29.288 30.300 -0.007 0.000 1.151 45 R HN 0.773 8.951 8.270 0.014 0.101 0.560 46 I N -0.331 120.239 120.570 0.000 0.000 2.488 46 I HA 0.664 4.985 4.170 -0.001 -0.152 0.299 46 I C -1.162 174.948 176.117 -0.011 0.000 0.984 46 I CA -1.485 59.816 61.300 0.002 0.000 1.250 46 I CB 2.662 40.681 38.000 0.031 0.000 1.389 46 I HN -0.301 7.910 8.210 0.002 0.000 0.488 47 K N 3.916 124.315 120.400 -0.002 0.000 2.616 47 K HA 0.481 4.903 4.320 -0.014 -0.111 0.241 47 K C -1.715 174.894 176.600 0.016 0.000 0.961 47 K CA -1.322 54.963 56.287 -0.003 0.000 0.942 47 K CB 2.056 34.551 32.500 -0.009 0.000 1.153 47 K HN 0.724 8.976 8.250 0.002 0.000 0.452 48 L N 3.802 125.046 121.223 0.036 0.000 2.375 48 L HA 0.179 4.653 4.340 0.048 -0.105 0.271 48 L C -1.412 175.491 176.870 0.055 0.000 1.107 48 L CA -0.872 54.002 54.840 0.057 0.000 0.806 48 L CB 2.821 44.942 42.059 0.104 0.000 1.146 48 L HN -0.141 8.109 8.230 0.034 0.000 0.447 49 A N 3.966 126.821 122.820 0.058 0.000 2.269 49 A HA 0.520 4.895 4.320 0.092 0.000 0.319 49 A C -1.401 176.247 177.584 0.106 0.000 1.110 49 A CA -2.426 49.658 52.037 0.078 0.000 0.847 49 A CB -0.152 18.879 19.000 0.052 0.000 1.161 49 A HN 0.980 9.158 8.150 0.047 0.000 0.497 50 P HA -0.088 4.444 4.420 0.187 0.000 0.236 50 P C -1.278 176.032 177.300 0.016 0.000 1.172 50 P CA 1.358 64.521 63.100 0.106 0.000 0.759 50 P CB -0.232 31.476 31.700 0.012 0.000 0.843 51 D N -4.296 116.118 120.400 0.024 0.000 2.369 51 D HA 0.018 4.657 4.640 -0.002 0.000 0.211 51 D C 0.499 176.807 176.300 0.014 0.000 1.077 51 D CA -0.856 53.150 54.000 0.010 0.000 0.842 51 D CB 0.637 41.443 40.800 0.010 0.000 0.947 51 D HN -0.375 7.905 8.370 0.041 0.115 0.509 52 G N -0.660 108.149 108.800 0.015 0.000 2.258 52 G HA2 -0.344 3.605 3.960 -0.018 0.000 0.233 52 G HA3 -0.344 3.813 3.960 0.018 -0.187 0.233 52 G C -1.197 173.716 174.900 0.021 0.000 1.006 52 G CA 0.429 45.535 45.100 0.009 0.000 0.620 52 G HN -0.094 8.034 8.290 0.024 0.176 0.511 53 M N -2.206 117.407 119.600 0.023 0.000 2.243 53 M HA 0.025 4.516 4.480 0.019 0.000 0.341 53 M C -0.602 175.712 176.300 0.023 0.000 1.130 53 M CA -0.026 55.286 55.300 0.020 0.000 1.162 53 M CB 0.923 33.533 32.600 0.016 0.000 1.497 53 M HN -0.781 7.426 8.290 0.022 0.096 0.456 54 L N 0.228 121.461 121.223 0.016 0.000 2.281 54 L HA 0.258 4.731 4.340 0.025 -0.118 0.285 54 L C 0.562 177.438 176.870 0.009 0.000 1.074 54 L CA 0.164 55.013 54.840 0.015 0.000 0.817 54 L CB -0.620 41.441 42.059 0.004 0.000 1.168 54 L HN 0.074 8.311 8.230 0.010 0.000 0.434 55 L N 0.028 121.258 121.223 0.012 0.000 2.509 55 L HA 0.293 4.638 4.340 0.007 0.000 0.222 55 L C 0.064 176.935 176.870 0.002 0.000 1.123 55 L CA 0.524 55.368 54.840 0.008 0.000 0.856 55 L CB 0.829 42.895 42.059 0.013 0.000 0.985 55 L HN 0.716 8.956 8.230 0.016 0.000 0.456 56 D N -2.237 118.162 120.400 -0.001 0.000 2.769 56 D HA 0.171 4.806 4.640 -0.008 0.000 0.219 56 D C -2.681 173.613 176.300 -0.010 0.000 1.245 56 D CA 0.158 54.154 54.000 -0.006 0.000 0.801 56 D CB 4.133 44.930 40.800 -0.006 0.000 1.598 56 D HN -0.695 7.630 8.370 0.002 0.046 0.485 57 I N 2.604 123.165 120.570 -0.016 0.000 2.637 57 I HA 0.319 4.692 4.170 -0.015 -0.212 0.285 57 I C -2.835 173.267 176.117 -0.025 0.000 1.222 57 I CA -0.523 60.764 61.300 -0.022 0.000 1.067 57 I CB 2.275 40.252 38.000 -0.038 0.000 1.279 57 I HN 0.088 8.289 8.210 -0.016 0.000 0.441 58 K N 7.275 127.664 120.400 -0.018 0.000 2.498 58 K HA 0.689 4.996 4.320 -0.021 0.000 0.254 58 K C -3.200 173.394 176.600 -0.009 0.000 0.933 58 K CA -3.592 52.686 56.287 -0.015 0.000 0.806 58 K CB 1.118 33.612 32.500 -0.011 0.000 1.301 58 K HN 0.137 8.380 8.250 -0.012 0.000 0.432 59 P HA 0.138 4.731 4.420 0.009 -0.168 0.271 59 P C -0.800 176.503 177.300 0.005 0.000 1.226 59 P CA -0.296 62.804 63.100 0.001 0.000 0.765 59 P CB 0.224 31.922 31.700 -0.003 0.000 0.835 60 E N 5.838 126.045 120.200 0.011 0.000 2.030 60 E HA -0.068 4.284 4.350 0.004 0.000 0.189 60 E C -0.040 176.566 176.600 0.010 0.000 0.974 60 E CA 0.519 56.924 56.400 0.008 0.000 0.807 60 E CB 1.118 30.822 29.700 0.007 0.000 0.771 60 E HN 0.882 9.137 8.360 0.019 0.116 0.451 61 G N -2.746 106.064 108.800 0.016 0.000 2.759 61 G HA2 0.261 4.230 3.960 0.015 0.000 0.297 61 G HA3 0.261 4.231 3.960 0.016 0.000 0.297 61 G C -2.355 172.560 174.900 0.026 0.000 1.434 61 G CA -0.359 44.752 45.100 0.018 0.000 0.980 61 G HN -0.704 7.599 8.290 0.021 0.000 0.531 62 G N 1.028 109.844 108.800 0.026 0.000 2.553 62 G HA2 -0.067 3.977 3.960 0.038 0.000 0.106 62 G HA3 -0.067 3.961 3.960 0.037 -0.046 0.106 62 G C -2.613 172.306 174.900 0.032 0.000 1.126 62 G CA 0.646 45.766 45.100 0.034 0.000 1.075 62 G HN -0.205 8.098 8.290 0.022 0.000 0.472 63 D N 1.786 122.204 120.400 0.030 0.000 2.308 63 D HA 0.599 5.260 4.640 0.035 0.000 0.242 63 D C -0.949 175.357 176.300 0.011 0.000 1.059 63 D CA -3.707 50.311 54.000 0.030 0.000 0.830 63 D CB 1.566 42.396 40.800 0.049 0.000 1.161 63 D HN -0.529 7.858 8.370 0.028 0.000 0.494 64 P HA -0.251 4.170 4.420 0.002 0.000 0.216 64 P C 0.764 178.061 177.300 -0.004 0.000 1.153 64 P CA 2.403 65.506 63.100 0.006 0.000 0.858 64 P CB 0.122 31.830 31.700 0.014 0.000 0.789 65 A N -2.803 120.019 122.820 0.002 0.000 1.855 65 A HA -0.162 4.158 4.320 0.000 0.000 0.215 65 A C 2.196 179.733 177.584 -0.079 0.000 1.191 65 A CA 2.680 54.711 52.037 -0.011 0.000 0.613 65 A CB -0.688 18.330 19.000 0.030 0.000 0.829 65 A HN -0.399 7.831 8.150 0.019 -0.068 0.442 66 L N -1.164 119.980 121.223 -0.132 0.000 2.012 66 L HA -0.375 3.725 4.340 -0.400 0.000 0.210 66 L C 1.738 178.529 176.870 -0.131 0.000 1.073 66 L CA 3.676 58.378 54.840 -0.231 0.000 0.748 66 L CB -0.307 41.639 42.059 -0.189 0.000 0.891 66 L HN 0.069 8.665 8.230 -0.074 -0.410 0.431 67 c N -1.783 116.774 118.600 -0.072 0.000 2.429 67 c HA -0.411 4.119 4.570 -0.067 0.000 0.277 67 c C 2.025 176.071 174.090 -0.075 0.000 1.262 67 c CA 4.474 60.767 56.329 -0.060 0.000 1.733 67 c CB -2.225 40.269 42.510 -0.027 0.000 2.010 67 c HN 0.577 8.665 8.230 -0.052 0.111 0.483 68 Q N 0.154 119.923 119.800 -0.051 0.000 2.084 68 Q HA -0.374 3.942 4.340 -0.040 0.000 0.202 68 Q C 1.929 177.907 176.000 -0.037 0.000 0.978 68 Q CA 3.311 59.092 55.803 -0.035 0.000 0.844 68 Q CB -0.409 28.324 28.738 -0.008 0.000 0.898 68 Q HN -0.108 8.137 8.270 -0.042 0.000 0.426 69 A N -1.143 121.663 122.820 -0.023 0.000 1.898 69 A HA -0.259 4.180 4.320 0.197 0.000 0.216 69 A C 1.825 179.266 177.584 -0.238 0.000 1.181 69 A CA 2.799 54.870 52.037 0.057 0.000 0.620 69 A CB -0.899 18.196 19.000 0.159 0.000 0.819 69 A HN 0.009 8.133 8.150 -0.043 0.000 0.442 70 A N -1.312 121.360 122.820 -0.245 0.000 1.933 70 A HA -0.299 3.752 4.320 -0.448 0.000 0.218 70 A C 2.047 179.409 177.584 -0.370 0.000 1.175 70 A CA 2.927 54.751 52.037 -0.354 0.000 0.628 70 A CB -0.869 17.966 19.000 -0.275 0.000 0.814 70 A HN 0.112 7.984 8.150 -0.167 0.178 0.444 71 L N -1.717 119.359 121.223 -0.245 0.000 1.989 71 L HA -0.487 3.733 4.340 -0.199 0.000 0.211 71 L C 2.336 179.087 176.870 -0.199 0.000 1.071 71 L CA 3.060 57.786 54.840 -0.190 0.000 0.749 71 L CB -0.585 41.409 42.059 -0.109 0.000 0.890 71 L HN -0.025 7.992 8.230 -0.187 0.101 0.431 72 A N -1.977 120.729 122.820 -0.191 0.000 1.902 72 A HA -0.377 3.902 4.320 -0.069 0.000 0.217 72 A C 1.978 179.388 177.584 -0.290 0.000 1.181 72 A CA 2.977 54.930 52.037 -0.139 0.000 0.623 72 A CB -1.005 18.023 19.000 0.047 0.000 0.818 72 A HN -0.452 7.600 8.150 -0.165 0.000 0.443 73 A N -2.007 120.391 122.820 -0.704 0.000 1.877 73 A HA -0.363 3.591 4.320 -0.611 0.000 0.216 73 A C 1.726 179.106 177.584 -0.341 0.000 1.186 73 A CA 2.995 54.585 52.037 -0.745 0.000 0.620 73 A CB -0.440 17.892 19.000 -1.113 0.000 0.822 73 A HN -0.119 7.532 8.150 -0.832 0.000 0.443 74 A N -3.232 119.390 122.820 -0.331 0.000 2.019 74 A HA -0.302 3.896 4.320 -0.204 0.000 0.219 74 A C 1.188 178.693 177.584 -0.132 0.000 1.164 74 A CA 2.477 54.375 52.037 -0.231 0.000 0.644 74 A CB -0.573 18.256 19.000 -0.284 0.000 0.805 74 A HN 0.129 7.929 8.150 -0.402 0.109 0.449 75 K N -3.871 116.455 120.400 -0.124 0.000 2.148 75 K HA -0.182 4.107 4.320 -0.053 0.000 0.204 75 K C 1.321 177.900 176.600 -0.034 0.000 1.050 75 K CA 2.150 58.399 56.287 -0.064 0.000 0.942 75 K CB 0.027 32.496 32.500 -0.051 0.000 0.724 75 K HN -0.481 7.539 8.250 -0.166 0.130 0.446 76 L N -3.152 118.050 121.223 -0.034 0.000 2.307 76 L HA -0.006 4.344 4.340 0.016 0.000 0.211 76 L C 0.414 177.291 176.870 0.011 0.000 1.099 76 L CA 0.078 54.923 54.840 0.008 0.000 0.816 76 L CB 0.117 42.203 42.059 0.045 0.000 0.952 76 L HN -0.854 7.217 8.230 -0.071 0.116 0.455 77 A N -0.225 122.587 122.820 -0.013 0.000 2.492 77 A HA -0.123 4.212 4.320 0.025 0.000 0.254 77 A C -0.987 176.606 177.584 0.015 0.000 1.091 77 A CA 0.501 52.541 52.037 0.004 0.000 0.768 77 A CB 0.356 19.348 19.000 -0.015 0.000 1.028 77 A HN -0.487 7.546 8.150 -0.049 0.088 0.498 78 K N 3.035 123.453 120.400 0.029 0.000 2.263 78 K HA 0.058 4.394 4.320 0.027 0.000 0.282 78 K C -0.978 175.651 176.600 0.048 0.000 1.089 78 K CA -0.805 55.501 56.287 0.033 0.000 0.907 78 K CB 0.419 32.938 32.500 0.031 0.000 1.148 78 K HN 0.108 8.378 8.250 0.033 0.000 0.470 79 I N 5.508 126.111 120.570 0.056 0.000 2.416 79 I HA 0.299 4.539 4.170 0.116 0.000 0.288 79 I C -1.815 174.357 176.117 0.090 0.000 1.051 79 I CA -4.537 56.816 61.300 0.088 0.000 1.375 79 I CB -0.645 37.401 38.000 0.077 0.000 1.407 79 I HN 0.088 8.324 8.210 0.043 0.000 0.516 80 P HA 0.081 4.548 4.420 0.079 0.000 0.267 80 P C -0.739 176.642 177.300 0.135 0.000 1.205 80 P CA -0.496 62.687 63.100 0.137 0.000 0.765 80 P CB 0.281 32.066 31.700 0.143 0.000 0.828 81 K N 5.497 125.937 120.400 0.066 0.000 2.491 81 K HA -0.067 4.277 4.320 0.003 -0.021 0.279 81 K C -1.669 174.948 176.600 0.028 0.000 1.026 81 K CA -0.968 55.334 56.287 0.025 0.000 1.070 81 K CB -0.326 32.179 32.500 0.009 0.000 0.887 81 K HN 0.076 8.358 8.250 0.052 0.000 0.481 82 P HA 0.139 4.471 4.420 -0.146 0.000 0.266 82 P C -2.122 175.173 177.300 -0.008 0.000 1.215 82 P CA -1.172 61.871 63.100 -0.095 0.000 0.763 82 P CB -0.099 31.528 31.700 -0.121 0.000 0.806 83 P HA 0.052 4.460 4.420 -0.020 0.000 0.211 83 P C -0.281 177.027 177.300 0.013 0.000 1.183 83 P CA 0.245 63.355 63.100 0.016 0.000 0.901 83 P CB 0.286 32.011 31.700 0.042 0.000 0.762 84 S N 0.426 116.157 115.700 0.052 0.000 2.537 84 S HA -0.062 4.434 4.470 0.043 0.000 0.286 84 S C 1.404 176.076 174.600 0.120 0.000 1.299 84 S CA 0.567 58.806 58.200 0.064 0.000 1.067 84 S CB 1.147 64.389 63.200 0.070 0.000 0.864 84 S HN -0.240 8.113 8.310 0.071 0.000 0.494 85 Q N 4.848 124.727 119.800 0.132 0.000 2.096 85 Q HA -0.379 4.249 4.340 0.479 0.000 0.204 85 Q C 2.304 178.462 176.000 0.263 0.000 0.982 85 Q CA 4.051 60.026 55.803 0.287 0.000 0.850 85 Q CB -0.303 28.549 28.738 0.191 0.000 0.901 85 Q HN 0.716 9.034 8.270 0.080 0.000 0.422 86 A N -0.055 122.849 122.820 0.140 0.000 1.865 86 A HA -0.210 4.152 4.320 0.070 0.000 0.217 86 A C 1.878 179.523 177.584 0.100 0.000 1.191 86 A CA 3.071 55.164 52.037 0.093 0.000 0.623 86 A CB -1.279 17.766 19.000 0.075 0.000 0.826 86 A HN 0.186 8.396 8.150 0.116 0.010 0.444 87 V N -1.436 118.549 119.914 0.118 0.000 2.343 87 V HA -0.498 3.743 4.120 0.202 0.000 0.247 87 V C 1.609 177.766 176.094 0.105 0.000 1.051 87 V CA 3.915 66.283 62.300 0.113 0.000 1.036 87 V CB -0.430 31.396 31.823 0.006 0.000 0.654 87 V HN -0.151 8.107 8.190 0.113 0.000 0.451 88 Y N -0.694 119.593 120.300 -0.023 0.000 2.242 88 Y HA -0.375 4.130 4.550 -0.075 0.000 0.291 88 Y C 1.013 176.931 175.900 0.030 0.000 1.137 88 Y CA 2.909 60.993 58.100 -0.027 0.000 1.181 88 Y CB -0.166 38.274 38.460 -0.033 0.000 0.989 88 Y HN 0.290 8.715 8.280 0.242 0.000 0.527 89 E N -2.032 117.909 120.200 -0.432 0.000 2.076 89 E HA -0.251 3.639 4.350 -0.766 0.000 0.190 89 E C 2.523 179.010 176.600 -0.188 0.000 0.979 89 E CA 2.016 58.133 56.400 -0.471 0.000 0.807 89 E CB 0.388 29.920 29.700 -0.280 0.000 0.761 89 E HN -0.212 8.065 8.360 -0.115 0.013 0.454 90 V N 0.550 120.439 119.914 -0.042 0.000 2.295 90 V HA -0.426 3.662 4.120 -0.054 0.000 0.246 90 V C 2.180 178.260 176.094 -0.023 0.000 1.049 90 V CA 4.063 66.361 62.300 -0.002 0.000 1.024 90 V CB 0.290 32.162 31.823 0.082 0.000 0.648 90 V HN 0.292 8.376 8.190 -0.001 0.106 0.447 91 F N -2.456 117.415 119.950 -0.131 0.000 2.748 91 F HA -0.175 4.294 4.527 -0.097 0.000 0.299 91 F C 1.262 176.993 175.800 -0.114 0.000 1.154 91 F CA 1.855 59.781 58.000 -0.123 0.000 1.446 91 F CB -0.968 37.929 39.000 -0.171 0.000 1.112 91 F HN 0.378 8.775 8.300 0.342 0.109 0.584 92 K N -0.678 119.713 120.400 -0.015 0.000 2.280 92 K HA -0.293 4.226 4.320 -0.027 -0.215 0.202 92 K C -0.312 176.253 176.600 -0.059 0.000 1.047 92 K CA 2.619 58.867 56.287 -0.065 0.000 0.942 92 K CB 0.278 32.680 32.500 -0.162 0.000 0.739 92 K HN -0.669 7.356 8.250 -0.051 0.195 0.457 93 N N -2.855 115.796 118.700 -0.083 0.000 2.785 93 N HA 0.117 5.045 4.740 -0.068 -0.229 0.224 93 N C -2.268 173.163 175.510 -0.132 0.000 1.448 93 N CA -0.231 52.767 53.050 -0.086 0.000 0.748 93 N CB 1.262 39.706 38.487 -0.071 0.000 1.385 93 N HN -0.804 7.476 8.380 -0.097 0.042 0.538 94 A N 2.441 125.147 122.820 -0.190 0.000 2.786 94 A HA 0.430 4.609 4.320 -0.234 0.000 0.346 94 A C -2.784 174.681 177.584 -0.198 0.000 1.265 94 A CA -2.675 49.191 52.037 -0.284 0.000 0.858 94 A CB 0.282 18.907 19.000 -0.625 0.000 1.118 94 A HN -0.249 7.804 8.150 -0.163 0.000 0.482 95 P HA 0.108 4.717 4.420 -0.021 -0.201 0.273 95 P C -1.271 175.991 177.300 -0.063 0.000 1.319 95 P CA -0.468 62.598 63.100 -0.056 0.000 0.885 95 P CB -0.099 31.578 31.700 -0.040 0.000 1.015 96 L N 5.215 126.414 121.223 -0.039 0.000 2.357 96 L HA 0.086 4.338 4.340 -0.147 0.000 0.273 96 L C -0.380 176.458 176.870 -0.054 0.000 1.080 96 L CA -0.505 54.263 54.840 -0.119 0.000 0.803 96 L CB 2.096 43.984 42.059 -0.284 0.000 1.174 96 L HN -0.321 7.924 8.230 0.025 0.000 0.443 97 D N 2.559 122.897 120.400 -0.103 0.000 2.416 97 D HA 0.014 4.673 4.640 0.031 0.000 0.240 97 D C -1.228 175.039 176.300 -0.054 0.000 1.250 97 D CA 0.150 54.130 54.000 -0.034 0.000 0.967 97 D CB -0.341 40.440 40.800 -0.033 0.000 1.059 97 D HN 0.311 8.596 8.370 -0.143 0.000 0.512 98 F N 5.457 125.421 119.950 0.023 0.000 2.405 98 F HA -0.055 4.518 4.527 0.076 0.000 0.358 98 F C -0.955 174.897 175.800 0.087 0.000 1.151 98 F CA 0.184 58.221 58.000 0.062 0.000 1.161 98 F CB 0.214 39.243 39.000 0.048 0.000 1.245 98 F HN -0.153 8.236 8.300 0.263 0.069 0.545 99 K N 5.284 125.837 120.400 0.255 0.000 2.166 99 K HA 0.520 4.944 4.320 0.172 0.000 0.245 99 K C -2.191 174.548 176.600 0.233 0.000 0.967 99 K CA -3.039 53.369 56.287 0.202 0.000 0.863 99 K CB 0.081 32.658 32.500 0.129 0.000 1.107 99 K HN -0.355 7.999 8.250 0.173 0.000 0.436 100 P HA -0.073 4.373 4.420 -0.150 -0.117 0.252 100 P C -1.417 175.908 177.300 0.040 0.000 1.183 100 P CA 0.425 63.532 63.100 0.012 0.000 0.973 100 P CB -0.737 31.031 31.700 0.114 0.000 0.990 101 H N 4.004 123.181 119.070 0.177 0.000 2.620 101 H HA 0.117 4.773 4.556 0.166 0.000 0.313 101 H C -1.349 174.091 175.328 0.187 0.000 1.075 101 H CA -1.335 54.809 56.048 0.159 0.000 1.397 101 H CB 0.700 30.530 29.762 0.113 0.000 1.446 101 H HN -0.111 7.637 8.280 -0.887 0.000 0.493 102 H N 0.000 119.148 119.070 0.131 0.000 2.539 102 H HA 0.000 4.606 4.556 0.083 0.000 0.296 102 H CA 0.000 56.099 56.048 0.084 0.000 1.023 102 H CB 0.000 29.793 29.762 0.052 0.000 1.292 102 H HN 0.000 8.487 8.280 0.346 0.000 0.496