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 2gzz_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAIVKATDQS FSAETSEGVV LADFWAPWCG PCKMIAPVLE ELDQEMGDKL DATA SEQUENCE KIVKIDVDEN QETAGKYGVM SIPTLLVLKD GEVVETSVGF KPKEALQELV DATA SEQUENCE NKHL 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 M HA 0.000 4.458 4.480 -0.036 0.000 0.227 1 M C 0.000 176.274 176.300 -0.043 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.576 32.600 -0.041 0.000 1.302 2 A N 3.940 126.731 122.820 -0.047 0.000 2.067 2 A HA -0.010 4.281 4.320 -0.048 0.000 0.219 2 A C 0.040 177.586 177.584 -0.063 0.000 1.158 2 A CA 1.228 53.234 52.037 -0.052 0.000 0.661 2 A CB 0.730 19.700 19.000 -0.050 0.000 0.801 2 A HN 0.960 9.546 8.150 -0.045 -0.463 0.452 3 I N -2.387 118.140 120.570 -0.071 0.000 2.395 3 I HA 0.285 4.594 4.170 -0.097 -0.197 0.289 3 I C -0.041 176.025 176.117 -0.085 0.000 1.023 3 I CA 0.535 61.780 61.300 -0.092 0.000 1.350 3 I CB 0.908 38.841 38.000 -0.111 0.000 1.409 3 I HN -0.538 7.569 8.210 -0.066 0.063 0.507 4 V N 6.848 126.709 119.914 -0.088 0.000 3.078 4 V HA 0.420 4.506 4.120 -0.057 0.000 0.311 4 V C -1.700 174.355 176.094 -0.065 0.000 1.138 4 V CA -1.721 60.539 62.300 -0.066 0.000 1.007 4 V CB 4.081 35.870 31.823 -0.057 0.000 1.045 4 V HN 0.900 9.031 8.190 -0.099 0.000 0.432 5 K N 1.876 122.259 120.400 -0.029 0.000 2.323 5 K HA 0.646 5.118 4.320 0.005 -0.148 0.259 5 K C -1.292 175.337 176.600 0.049 0.000 0.947 5 K CA -1.165 55.128 56.287 0.011 0.000 0.819 5 K CB 1.706 34.220 32.500 0.024 0.000 1.109 5 K HN 0.185 8.423 8.250 -0.020 0.000 0.429 6 A N 5.794 128.669 122.820 0.091 0.000 2.532 6 A HA 0.725 5.099 4.320 0.089 0.000 0.290 6 A C -2.105 175.553 177.584 0.124 0.000 1.143 6 A CA -1.416 50.692 52.037 0.118 0.000 0.728 6 A CB 3.739 22.843 19.000 0.173 0.000 1.317 6 A HN 0.811 9.027 8.150 0.111 0.000 0.414 7 T N -4.034 110.592 114.554 0.120 0.000 2.831 7 T HA 0.340 4.811 4.350 0.044 -0.094 0.287 7 T C -0.306 174.461 174.700 0.113 0.000 1.070 7 T CA -1.588 60.560 62.100 0.081 0.000 1.010 7 T CB 2.483 71.385 68.868 0.056 0.000 1.264 7 T HN 0.095 8.415 8.240 0.132 0.000 0.532 8 D N 0.597 121.033 120.400 0.061 0.000 2.228 8 D HA -0.352 4.338 4.640 0.083 0.000 0.203 8 D C 2.028 178.394 176.300 0.110 0.000 0.988 8 D CA 3.389 57.434 54.000 0.074 0.000 0.864 8 D CB 0.326 41.142 40.800 0.027 0.000 0.928 8 D HN 0.371 9.120 8.370 0.025 -0.364 0.469 9 Q N -2.700 117.152 119.800 0.087 0.000 2.224 9 Q HA -0.169 4.211 4.340 0.067 0.000 0.203 9 Q C 1.119 177.173 176.000 0.091 0.000 0.970 9 Q CA 2.279 58.127 55.803 0.076 0.000 0.865 9 Q CB 0.274 29.045 28.738 0.054 0.000 0.922 9 Q HN 0.421 8.700 8.270 0.072 0.034 0.445 10 S N -3.213 112.558 115.700 0.119 0.000 2.589 10 S HA 0.179 4.692 4.470 0.072 0.000 0.235 10 S C 1.132 175.810 174.600 0.130 0.000 1.051 10 S CA 0.271 58.532 58.200 0.100 0.000 0.978 10 S CB 1.753 64.996 63.200 0.073 0.000 0.929 10 S HN -0.334 7.926 8.310 0.134 0.130 0.523 11 F N 4.497 124.469 119.950 0.038 0.000 2.091 11 F HA -0.389 4.155 4.527 0.028 0.000 0.299 11 F C 1.189 177.025 175.800 0.061 0.000 1.103 11 F CA 4.527 62.557 58.000 0.051 0.000 1.228 11 F CB 0.278 39.331 39.000 0.089 0.000 0.984 11 F HN 0.499 8.998 8.300 0.331 0.000 0.477 12 S N -0.565 115.240 115.700 0.174 0.000 2.382 12 S HA -0.338 4.160 4.470 0.046 0.000 0.228 12 S C 1.605 176.192 174.600 -0.021 0.000 1.027 12 S CA 3.038 61.283 58.200 0.075 0.000 0.991 12 S CB -0.197 63.086 63.200 0.138 0.000 0.823 12 S HN 0.345 8.835 8.310 0.301 0.000 0.469 13 A N 2.374 125.191 122.820 -0.005 0.000 1.898 13 A HA -0.198 4.112 4.320 -0.016 0.000 0.216 13 A C 2.731 180.275 177.584 -0.065 0.000 1.181 13 A CA 2.599 54.623 52.037 -0.022 0.000 0.620 13 A CB -0.771 18.229 19.000 -0.000 0.000 0.819 13 A HN -0.502 7.667 8.150 0.033 0.000 0.442 14 E N -1.446 118.692 120.200 -0.103 0.000 2.072 14 E HA -0.205 4.087 4.350 -0.095 0.000 0.191 14 E C 2.466 178.949 176.600 -0.196 0.000 0.985 14 E CA 2.381 58.697 56.400 -0.140 0.000 0.801 14 E CB -0.117 29.491 29.700 -0.154 0.000 0.750 14 E HN 0.009 8.318 8.360 -0.085 0.000 0.452 15 T N -3.558 110.816 114.554 -0.300 0.000 3.118 15 T HA -0.140 4.048 4.350 -0.271 0.000 0.260 15 T C 1.116 175.721 174.700 -0.158 0.000 1.139 15 T CA 2.026 63.945 62.100 -0.301 0.000 1.085 15 T CB -1.202 67.362 68.868 -0.507 0.000 0.934 15 T HN 0.279 8.296 8.240 -0.372 0.000 0.518 16 S N 2.033 117.667 115.700 -0.110 0.000 2.453 16 S HA -0.157 4.277 4.470 -0.055 0.003 0.231 16 S C 0.148 174.715 174.600 -0.056 0.000 1.005 16 S CA 3.254 61.416 58.200 -0.063 0.000 0.949 16 S CB 0.072 63.248 63.200 -0.040 0.000 0.774 16 S HN -0.643 7.428 8.310 -0.114 0.171 0.510 17 E N 1.496 121.657 120.200 -0.065 0.000 1.979 17 E HA -0.115 4.211 4.350 -0.039 0.000 0.285 17 E C -0.285 176.286 176.600 -0.048 0.000 1.188 17 E CA -0.462 55.908 56.400 -0.050 0.000 1.214 17 E CB -1.517 28.153 29.700 -0.050 0.000 1.210 17 E HN -0.955 7.320 8.360 -0.083 0.034 0.477 18 G N 1.262 110.038 108.800 -0.040 0.000 2.527 18 G HA2 -0.389 3.558 3.960 -0.023 0.000 0.227 18 G HA3 -0.389 3.555 3.960 -0.028 0.000 0.227 18 G C -1.064 173.813 174.900 -0.037 0.000 1.291 18 G CA -0.527 44.554 45.100 -0.031 0.000 0.904 18 G HN -0.232 7.981 8.290 -0.038 0.055 0.577 19 V N 2.512 122.411 119.914 -0.026 0.000 2.572 19 V HA 0.156 4.446 4.120 -0.036 -0.191 0.291 19 V C -0.107 175.960 176.094 -0.045 0.000 1.039 19 V CA 2.179 64.463 62.300 -0.026 0.000 1.055 19 V CB 0.156 31.982 31.823 0.005 0.000 0.969 19 V HN 0.280 8.459 8.190 -0.018 0.000 0.482 20 V N 6.687 126.564 119.914 -0.063 0.000 2.841 20 V HA 0.495 4.741 4.120 -0.068 -0.167 0.310 20 V C -2.054 174.004 176.094 -0.061 0.000 1.090 20 V CA -1.333 60.919 62.300 -0.079 0.000 0.930 20 V CB 4.603 36.348 31.823 -0.130 0.000 1.014 20 V HN 0.820 8.970 8.190 -0.067 0.000 0.425 21 L N 5.376 126.573 121.223 -0.043 0.000 2.353 21 L HA 0.703 5.200 4.340 0.001 -0.156 0.270 21 L C -1.906 174.976 176.870 0.020 0.000 1.003 21 L CA -1.843 52.992 54.840 -0.009 0.000 0.862 21 L CB 2.556 44.606 42.059 -0.015 0.000 1.221 21 L HN 0.618 8.816 8.230 -0.053 0.000 0.430 22 A N 6.511 129.394 122.820 0.104 0.000 2.340 22 A HA 0.277 4.902 4.320 0.111 -0.239 0.268 22 A C -2.168 175.561 177.584 0.241 0.000 1.100 22 A CA -1.047 51.118 52.037 0.214 0.000 0.803 22 A CB 2.087 21.419 19.000 0.554 0.000 1.043 22 A HN 1.177 9.399 8.150 0.120 0.000 0.488 23 D N 3.157 123.646 120.400 0.149 0.000 2.408 23 D HA 0.429 5.336 4.640 0.225 -0.132 0.261 23 D C -1.446 174.968 176.300 0.191 0.000 1.190 23 D CA -1.703 52.388 54.000 0.151 0.000 0.910 23 D CB 1.330 42.119 40.800 -0.018 0.000 1.097 23 D HN 0.438 8.737 8.370 0.066 0.111 0.522 24 F N 5.674 125.750 119.950 0.211 0.000 2.466 24 F HA 0.341 5.212 4.527 0.258 -0.189 0.363 24 F C -0.681 175.300 175.800 0.302 0.000 1.109 24 F CA 0.555 58.691 58.000 0.228 0.000 1.161 24 F CB -0.133 38.946 39.000 0.132 0.000 1.117 24 F HN 0.551 9.238 8.300 0.645 0.000 0.539 25 W N 4.080 125.420 121.300 0.066 0.000 3.018 25 W HA 0.454 5.164 4.660 0.085 0.000 0.382 25 W C -3.497 173.027 176.519 0.010 0.000 1.161 25 W CA -1.204 56.168 57.345 0.044 0.000 1.144 25 W CB 3.705 33.171 29.460 0.009 0.000 1.499 25 W HN 0.647 9.062 8.180 0.392 0.000 0.596 26 A N -2.866 119.320 122.820 -1.055 0.000 2.574 26 A HA 0.432 3.792 4.320 -1.794 -0.116 0.297 26 A C -2.312 174.509 177.584 -1.271 0.000 1.062 26 A CA -1.987 49.258 52.037 -1.320 0.000 0.686 26 A CB 1.786 20.521 19.000 -0.443 0.000 1.285 26 A HN 0.029 7.748 8.150 -0.719 0.000 0.403 27 P HA -0.136 4.177 4.420 -0.177 0.000 0.223 27 P C 0.102 177.046 177.300 -0.593 0.000 1.144 27 P CA 1.906 64.566 63.100 -0.733 0.000 0.783 27 P CB 0.269 31.472 31.700 -0.828 0.000 0.771 28 W N -5.410 115.827 121.300 -0.106 0.000 2.800 28 W HA 0.028 4.675 4.660 -0.022 0.000 0.249 28 W C 0.399 176.911 176.519 -0.011 0.000 1.294 28 W CA -0.685 56.631 57.345 -0.048 0.000 1.402 28 W CB -0.767 28.653 29.460 -0.067 0.000 1.126 28 W HN -0.434 6.805 8.180 -1.501 0.040 0.652 29 C N 2.882 122.226 119.300 0.075 0.000 2.703 29 C HA -0.040 4.497 4.460 0.127 0.000 0.411 29 C C 0.464 175.527 174.990 0.122 0.000 1.290 29 C CA 0.805 59.892 59.018 0.115 0.000 2.054 29 C CB 1.436 29.258 27.740 0.137 0.000 2.732 29 C HN -0.069 7.930 8.230 -0.087 0.179 0.650 30 G N 1.140 110.009 108.800 0.114 0.000 2.760 30 G HA2 0.195 4.209 3.960 0.090 0.000 0.214 30 G HA3 0.195 4.202 3.960 0.079 0.000 0.214 30 G C -1.286 173.674 174.900 0.100 0.000 1.212 30 G CA 1.174 46.331 45.100 0.094 0.000 0.858 30 G HN 0.481 8.838 8.290 0.113 0.000 0.611 31 P HA -0.085 4.383 4.420 0.080 0.000 0.217 31 P C 1.560 178.959 177.300 0.165 0.000 1.148 31 P CA 1.942 65.111 63.100 0.115 0.000 0.828 31 P CB -0.325 31.445 31.700 0.117 0.000 0.783 32 C N -3.292 116.119 119.300 0.185 0.000 2.411 32 C HA -0.321 4.257 4.460 0.197 0.000 0.279 32 C C 1.807 176.889 174.990 0.153 0.000 1.288 32 C CA 3.459 62.603 59.018 0.210 0.000 1.764 32 C CB -1.658 26.294 27.740 0.354 0.000 1.974 32 C HN -0.376 7.945 8.230 0.182 0.018 0.498 33 K N -0.667 119.817 120.400 0.139 0.000 2.283 33 K HA -0.171 4.191 4.320 0.071 0.000 0.202 33 K C 1.402 178.056 176.600 0.090 0.000 1.048 33 K CA 1.940 58.283 56.287 0.093 0.000 0.948 33 K CB -0.767 31.782 32.500 0.081 0.000 0.742 33 K HN -0.094 8.109 8.250 0.144 0.134 0.458 34 M N -2.265 117.410 119.600 0.124 0.000 2.156 34 M HA -0.236 4.300 4.480 0.093 0.000 0.264 34 M C 1.854 178.345 176.300 0.317 0.000 1.067 34 M CA 3.317 58.711 55.300 0.156 0.000 1.131 34 M CB 0.530 33.165 32.600 0.059 0.000 1.368 34 M HN -0.521 7.696 8.290 0.133 0.153 0.416 35 I N -1.149 119.607 120.570 0.310 0.000 2.876 35 I HA -0.218 4.073 4.170 0.201 0.000 0.264 35 I C 0.651 176.787 176.117 0.033 0.000 1.204 35 I CA 0.678 62.077 61.300 0.165 0.000 1.485 35 I CB 0.371 38.402 38.000 0.052 0.000 1.103 35 I HN -0.779 7.595 8.210 0.272 0.000 0.446 36 A N 1.678 124.505 122.820 0.011 0.000 1.884 36 A HA -0.274 3.974 4.320 -0.121 0.000 0.219 36 A C -1.032 176.527 177.584 -0.041 0.000 1.197 36 A CA 5.165 57.165 52.037 -0.062 0.000 0.637 36 A CB -3.004 15.949 19.000 -0.078 0.000 0.827 36 A HN 0.127 8.304 8.150 0.044 0.000 0.450 37 P HA -0.076 4.478 4.420 -0.016 -0.144 0.221 37 P C 0.985 178.285 177.300 0.001 0.000 1.150 37 P CA 2.108 65.210 63.100 0.003 0.000 0.800 37 P CB -0.446 31.269 31.700 0.026 0.000 0.787 38 V N -0.862 119.058 119.914 0.009 0.000 2.358 38 V HA -0.297 3.816 4.120 -0.013 0.000 0.246 38 V C 2.403 178.460 176.094 -0.061 0.000 1.047 38 V CA 3.025 65.307 62.300 -0.029 0.000 1.035 38 V CB -0.898 30.875 31.823 -0.083 0.000 0.658 38 V HN -0.521 7.556 8.190 0.035 0.134 0.452 39 L N -0.890 120.289 121.223 -0.074 0.000 2.131 39 L HA -0.446 3.843 4.340 -0.083 0.000 0.210 39 L C 2.191 179.017 176.870 -0.072 0.000 1.092 39 L CA 3.492 58.281 54.840 -0.085 0.000 0.759 39 L CB -0.923 41.069 42.059 -0.112 0.000 0.903 39 L HN 0.316 8.433 8.230 -0.070 0.072 0.435 40 E N -0.560 119.603 120.200 -0.062 0.000 2.106 40 E HA -0.382 3.934 4.350 -0.057 0.000 0.192 40 E C 2.620 179.196 176.600 -0.039 0.000 0.984 40 E CA 3.508 59.878 56.400 -0.050 0.000 0.806 40 E CB -0.453 29.221 29.700 -0.042 0.000 0.750 40 E HN 0.022 8.270 8.360 -0.060 0.076 0.458 41 E N -0.219 119.961 120.200 -0.032 0.000 2.110 41 E HA -0.307 4.030 4.350 -0.022 0.000 0.193 41 E C 2.571 179.150 176.600 -0.034 0.000 0.988 41 E CA 2.831 59.215 56.400 -0.027 0.000 0.804 41 E CB -0.072 29.617 29.700 -0.018 0.000 0.745 41 E HN -0.165 8.098 8.360 -0.031 0.078 0.458 42 L N -1.600 119.596 121.223 -0.044 0.000 2.093 42 L HA -0.376 3.940 4.340 -0.041 0.000 0.208 42 L C 1.853 178.697 176.870 -0.043 0.000 1.085 42 L CA 3.076 57.888 54.840 -0.046 0.000 0.755 42 L CB -0.433 41.592 42.059 -0.056 0.000 0.904 42 L HN 0.148 8.164 8.230 -0.050 0.184 0.435 43 D N 0.140 120.512 120.400 -0.046 0.000 2.116 43 D HA -0.364 4.249 4.640 -0.044 0.000 0.193 43 D C 2.415 178.695 176.300 -0.034 0.000 0.998 43 D CA 3.574 57.549 54.000 -0.043 0.000 0.836 43 D CB 0.013 40.785 40.800 -0.046 0.000 0.951 43 D HN 0.257 8.426 8.370 -0.052 0.170 0.449 44 Q N -2.205 117.577 119.800 -0.031 0.000 2.436 44 Q HA -0.155 4.170 4.340 -0.023 0.000 0.209 44 Q C 1.845 177.831 176.000 -0.022 0.000 0.965 44 Q CA 2.246 58.034 55.803 -0.024 0.000 0.910 44 Q CB 0.388 29.113 28.738 -0.021 0.000 0.980 44 Q HN -0.263 7.919 8.270 -0.033 0.068 0.491 45 E N -2.962 117.223 120.200 -0.025 0.000 2.474 45 E HA 0.058 4.396 4.350 -0.019 0.000 0.215 45 E C 0.405 176.991 176.600 -0.023 0.000 0.867 45 E CA 0.987 57.373 56.400 -0.022 0.000 1.135 45 E CB 2.011 31.697 29.700 -0.023 0.000 1.147 45 E HN -0.351 7.839 8.360 -0.028 0.154 0.534 46 M N -3.108 116.476 119.600 -0.026 0.000 2.231 46 M HA 0.348 4.815 4.480 -0.023 0.000 0.347 46 M C 0.644 176.928 176.300 -0.027 0.000 0.901 46 M CA 0.403 55.687 55.300 -0.026 0.000 1.064 46 M CB 2.080 34.664 32.600 -0.028 0.000 1.861 46 M HN 0.482 8.646 8.290 -0.030 0.108 0.638 47 G N 0.748 109.531 108.800 -0.029 0.000 2.527 47 G HA2 -0.347 3.746 3.960 -0.035 0.000 0.219 47 G HA3 -0.347 3.686 3.960 -0.031 -0.092 0.219 47 G C -0.030 174.854 174.900 -0.027 0.000 1.117 47 G CA 2.193 47.275 45.100 -0.031 0.000 0.759 47 G HN -0.506 7.766 8.290 -0.029 0.000 0.556 48 D N -2.121 118.265 120.400 -0.023 0.000 2.224 48 D HA -0.099 4.528 4.640 -0.020 0.000 0.205 48 D C 1.045 177.332 176.300 -0.020 0.000 0.965 48 D CA 1.694 55.682 54.000 -0.020 0.000 0.852 48 D CB 0.127 40.916 40.800 -0.018 0.000 0.947 48 D HN -0.329 7.945 8.370 -0.023 0.082 0.494 49 K N -4.405 115.982 120.400 -0.021 0.000 2.464 49 K HA 0.228 4.536 4.320 -0.019 0.000 0.206 49 K C -1.179 175.407 176.600 -0.023 0.000 1.186 49 K CA -0.247 56.028 56.287 -0.020 0.000 0.990 49 K CB 2.707 35.197 32.500 -0.016 0.000 1.003 49 K HN -0.074 8.028 8.250 -0.022 0.135 0.562 50 L N -0.517 120.689 121.223 -0.028 0.000 2.333 50 L HA 0.420 4.883 4.340 -0.032 -0.143 0.269 50 L C -1.956 174.889 176.870 -0.042 0.000 1.010 50 L CA -1.614 53.206 54.840 -0.033 0.000 0.818 50 L CB 3.673 45.713 42.059 -0.032 0.000 1.306 50 L HN -0.200 8.013 8.230 -0.028 0.000 0.430 51 K N 3.183 123.552 120.400 -0.051 0.000 2.318 51 K HA 0.465 4.873 4.320 -0.058 -0.123 0.249 51 K C -1.933 174.627 176.600 -0.067 0.000 0.942 51 K CA -1.513 54.737 56.287 -0.061 0.000 0.808 51 K CB 3.523 35.981 32.500 -0.070 0.000 1.189 51 K HN -0.207 8.012 8.250 -0.051 0.000 0.428 52 I N 4.367 124.894 120.570 -0.072 0.000 2.436 52 I HA 0.536 4.878 4.170 -0.063 -0.210 0.289 52 I C -1.661 174.405 176.117 -0.084 0.000 1.010 52 I CA -1.307 59.948 61.300 -0.075 0.000 1.098 52 I CB 3.238 41.189 38.000 -0.082 0.000 1.266 52 I HN 0.847 8.907 8.210 -0.073 0.106 0.434 53 V N 8.272 128.145 119.914 -0.068 0.000 2.340 53 V HA 0.314 4.549 4.120 -0.069 -0.156 0.277 53 V C -1.063 175.016 176.094 -0.026 0.000 1.017 53 V CA -1.218 61.050 62.300 -0.053 0.000 0.820 53 V CB 0.980 32.747 31.823 -0.093 0.000 1.028 53 V HN 0.630 8.686 8.190 -0.044 0.108 0.436 54 K N 7.672 128.009 120.400 -0.104 0.000 2.350 54 K HA 0.307 4.736 4.320 -0.133 -0.190 0.279 54 K C -1.402 175.247 176.600 0.082 0.000 1.027 54 K CA 0.462 56.654 56.287 -0.157 0.000 0.969 54 K CB 1.088 33.233 32.500 -0.591 0.000 0.954 54 K HN 0.863 9.036 8.250 -0.128 0.000 0.474 55 I N 3.441 124.124 120.570 0.188 0.000 2.571 55 I HA 0.442 4.874 4.170 0.181 -0.154 0.289 55 I C -2.969 173.207 176.117 0.098 0.000 1.115 55 I CA -1.670 59.668 61.300 0.063 0.000 1.045 55 I CB 4.581 42.359 38.000 -0.369 0.000 1.238 55 I HN 0.603 8.946 8.210 0.222 0.000 0.424 56 D N 9.151 129.533 120.400 -0.031 0.000 2.374 56 D HA 0.310 4.674 4.640 -0.809 -0.210 0.240 56 D C 1.624 177.808 176.300 -0.194 0.000 1.229 56 D CA -1.588 52.167 54.000 -0.408 0.000 0.895 56 D CB -0.059 40.454 40.800 -0.478 0.000 1.046 56 D HN 0.490 8.890 8.370 0.050 0.000 0.498 57 V N 4.725 124.563 119.914 -0.128 0.000 2.568 57 V HA -0.305 3.840 4.120 0.042 0.000 0.253 57 V C 1.557 177.653 176.094 0.002 0.000 1.072 57 V CA 2.918 65.223 62.300 0.008 0.000 1.084 57 V CB -0.323 31.559 31.823 0.099 0.000 0.676 57 V HN 0.654 8.737 8.190 -0.178 0.000 0.469 58 D N 0.676 121.072 120.400 -0.007 0.000 2.310 58 D HA -0.151 4.516 4.640 0.046 0.000 0.212 58 D C 1.088 177.406 176.300 0.031 0.000 0.965 58 D CA 2.590 56.622 54.000 0.054 0.000 0.879 58 D CB 0.240 41.162 40.800 0.204 0.000 0.921 58 D HN -0.239 8.328 8.370 -0.076 -0.243 0.510 59 E N -4.750 115.452 120.200 0.004 0.000 2.601 59 E HA 0.287 4.644 4.350 0.011 0.000 0.219 59 E C -0.817 175.781 176.600 -0.003 0.000 0.964 59 E CA -0.527 55.876 56.400 0.004 0.000 1.050 59 E CB 1.806 31.509 29.700 0.005 0.000 1.068 59 E HN -0.573 7.725 8.360 -0.027 0.046 0.496 60 N N -0.907 117.789 118.700 -0.006 0.000 2.588 60 N HA 0.292 5.027 4.740 -0.008 0.000 0.298 60 N C -0.330 175.190 175.510 0.017 0.000 1.718 60 N CA -0.048 52.998 53.050 -0.007 0.000 0.888 60 N CB 1.579 40.042 38.487 -0.040 0.000 1.389 60 N HN -0.421 7.817 8.380 -0.003 0.141 0.491 61 Q N -0.857 118.950 119.800 0.011 0.000 2.181 61 Q HA -0.359 3.997 4.340 0.026 0.000 0.205 61 Q C 1.728 177.719 176.000 -0.015 0.000 0.980 61 Q CA 3.840 59.647 55.803 0.008 0.000 0.862 61 Q CB -0.405 28.331 28.738 -0.002 0.000 0.905 61 Q HN 0.332 8.604 8.270 0.004 0.000 0.429 62 E N -1.210 118.974 120.200 -0.026 0.000 2.047 62 E HA -0.225 4.088 4.350 -0.062 0.000 0.191 62 E C 2.119 178.660 176.600 -0.098 0.000 0.987 62 E CA 3.193 59.560 56.400 -0.055 0.000 0.799 62 E CB -1.157 28.519 29.700 -0.040 0.000 0.752 62 E HN 0.462 8.794 8.360 -0.017 0.018 0.449 63 T N 1.186 115.700 114.554 -0.067 0.000 2.821 63 T HA -0.286 3.940 4.350 -0.207 0.000 0.267 63 T C 1.291 175.950 174.700 -0.068 0.000 1.046 63 T CA 3.998 66.041 62.100 -0.094 0.000 1.139 63 T CB -0.471 68.355 68.868 -0.071 0.000 0.871 63 T HN -0.717 7.503 8.240 -0.033 0.000 0.454 64 A N 0.323 123.199 122.820 0.093 0.000 1.883 64 A HA -0.220 4.083 4.320 -0.030 0.000 0.217 64 A C 2.148 179.652 177.584 -0.132 0.000 1.186 64 A CA 2.840 54.899 52.037 0.037 0.000 0.624 64 A CB -0.807 18.271 19.000 0.130 0.000 0.822 64 A HN -0.072 8.148 8.150 0.117 0.000 0.444 65 G N -2.433 106.289 108.800 -0.129 0.000 2.448 65 G HA2 -0.356 3.541 3.960 -0.106 0.000 0.219 65 G HA3 -0.356 3.536 3.960 -0.115 0.000 0.219 65 G C 1.868 176.615 174.900 -0.255 0.000 1.127 65 G CA 1.431 46.443 45.100 -0.146 0.000 0.766 65 G HN 0.303 8.431 8.290 -0.083 0.112 0.552 66 K N 2.181 122.309 120.400 -0.453 0.000 2.211 66 K HA -0.267 3.806 4.320 -0.412 0.000 0.204 66 K C 0.262 176.384 176.600 -0.797 0.000 1.047 66 K CA 2.412 58.278 56.287 -0.702 0.000 0.935 66 K CB 0.222 32.115 32.500 -1.011 0.000 0.728 66 K HN -0.268 7.601 8.250 -0.415 0.132 0.452 67 Y N -5.977 114.248 120.300 -0.125 0.000 2.641 67 Y HA 0.154 4.650 4.550 -0.091 0.000 0.248 67 Y C -0.732 175.092 175.900 -0.127 0.000 1.170 67 Y CA -1.731 56.287 58.100 -0.138 0.000 1.201 67 Y CB -0.082 38.250 38.460 -0.214 0.000 1.232 67 Y HN -0.756 7.091 8.280 -0.693 0.017 0.537 68 G N 0.410 109.170 108.800 -0.066 0.000 2.225 68 G HA2 -0.437 3.489 3.960 -0.056 0.000 0.267 68 G HA3 -0.437 3.507 3.960 -0.026 0.000 0.267 68 G C 0.068 174.947 174.900 -0.035 0.000 1.024 68 G CA 0.630 45.703 45.100 -0.044 0.000 0.784 68 G HN -0.518 7.545 8.290 -0.145 0.141 0.507 69 V N 0.005 119.884 119.914 -0.058 0.000 2.540 69 V HA -0.278 3.814 4.120 -0.048 0.000 0.297 69 V C -0.843 175.245 176.094 -0.010 0.000 1.024 69 V CA 2.001 64.267 62.300 -0.057 0.000 1.105 69 V CB 0.061 31.797 31.823 -0.145 0.000 0.938 69 V HN 0.026 8.058 8.190 -0.083 0.108 0.482 70 M N 6.617 126.222 119.600 0.008 0.000 2.241 70 M HA 0.191 4.682 4.480 0.019 0.000 0.374 70 M C -0.919 175.402 176.300 0.035 0.000 0.922 70 M CA 0.229 55.540 55.300 0.018 0.000 1.031 70 M CB 1.280 33.884 32.600 0.008 0.000 1.864 70 M HN 0.291 8.586 8.290 0.007 0.000 0.636 71 S N -0.957 114.772 115.700 0.048 0.000 2.618 71 S HA 0.483 4.992 4.470 0.064 0.000 0.277 71 S C -2.102 172.556 174.600 0.097 0.000 1.138 71 S CA -0.689 57.550 58.200 0.065 0.000 0.844 71 S CB 2.785 66.019 63.200 0.055 0.000 1.127 71 S HN -0.378 7.960 8.310 0.046 0.000 0.474 72 I N -3.853 116.786 120.570 0.115 0.000 2.994 72 I HA 0.414 4.773 4.170 0.174 -0.085 0.306 72 I C -2.146 174.063 176.117 0.153 0.000 1.195 72 I CA -3.344 58.051 61.300 0.158 0.000 1.001 72 I CB 1.333 39.441 38.000 0.180 0.000 1.244 72 I HN 0.022 8.293 8.210 0.101 0.000 0.437 73 P HA 0.298 5.051 4.420 0.264 -0.175 0.271 73 P C -1.376 176.028 177.300 0.174 0.000 1.216 73 P CA -0.178 63.047 63.100 0.208 0.000 0.771 73 P CB 0.796 32.611 31.700 0.192 0.000 0.864 74 T N 4.468 119.149 114.554 0.212 0.000 2.876 74 T HA 0.456 4.963 4.350 0.105 -0.094 0.289 74 T C -1.637 173.188 174.700 0.208 0.000 1.014 74 T CA 0.008 62.202 62.100 0.156 0.000 0.986 74 T CB 3.486 72.413 68.868 0.099 0.000 1.021 74 T HN 0.460 8.875 8.240 0.293 0.000 0.458 75 L N 4.735 126.028 121.223 0.117 0.000 2.356 75 L HA 0.862 5.547 4.340 0.208 -0.220 0.277 75 L C -2.018 174.885 176.870 0.054 0.000 0.996 75 L CA -1.348 53.564 54.840 0.121 0.000 0.822 75 L CB 2.736 44.828 42.059 0.056 0.000 1.256 75 L HN 1.010 9.176 8.230 0.059 0.100 0.413 76 L N 3.520 124.803 121.223 0.099 0.000 2.319 76 L HA 0.524 4.918 4.340 -0.114 -0.123 0.281 76 L C -1.157 175.714 176.870 0.001 0.000 1.005 76 L CA -1.498 53.324 54.840 -0.030 0.000 0.828 76 L CB 2.002 43.988 42.059 -0.120 0.000 1.227 76 L HN 0.641 9.006 8.230 0.225 0.000 0.415 77 V N 5.318 125.194 119.914 -0.063 0.000 2.406 77 V HA 0.319 4.579 4.120 -0.041 -0.165 0.272 77 V C -0.846 175.172 176.094 -0.127 0.000 1.043 77 V CA -0.031 62.223 62.300 -0.076 0.000 0.915 77 V CB 0.315 32.090 31.823 -0.080 0.000 0.988 77 V HN 0.987 9.004 8.190 -0.100 0.112 0.466 78 L N 8.066 129.227 121.223 -0.103 0.000 2.330 78 L HA 0.678 5.085 4.340 -0.125 -0.142 0.271 78 L C -1.769 175.037 176.870 -0.106 0.000 1.013 78 L CA -1.061 53.713 54.840 -0.111 0.000 0.816 78 L CB 3.332 45.332 42.059 -0.099 0.000 1.287 78 L HN 1.110 9.184 8.230 -0.081 0.107 0.435 79 K N 0.129 120.473 120.400 -0.094 0.000 2.541 79 K HA 0.417 4.903 4.320 -0.055 -0.199 0.250 79 K C -0.763 175.810 176.600 -0.045 0.000 0.950 79 K CA -1.282 54.966 56.287 -0.064 0.000 0.805 79 K CB 2.985 35.450 32.500 -0.059 0.000 1.166 79 K HN 0.774 8.970 8.250 -0.089 0.000 0.430 80 D N 8.176 128.552 120.400 -0.039 0.000 2.811 80 D HA -0.434 4.418 4.640 -0.032 -0.231 0.231 80 D C 0.039 176.324 176.300 -0.025 0.000 1.157 80 D CA 1.287 55.270 54.000 -0.028 0.000 0.716 80 D CB -0.976 39.815 40.800 -0.015 0.000 1.077 80 D HN 0.603 8.831 8.370 -0.044 0.116 0.428 81 G N -4.623 104.154 108.800 -0.038 0.000 2.176 81 G HA2 -0.410 3.519 3.960 -0.050 0.000 0.232 81 G HA3 -0.410 3.546 3.960 -0.006 0.000 0.232 81 G C -1.629 173.282 174.900 0.017 0.000 0.986 81 G CA -0.052 45.035 45.100 -0.021 0.000 0.643 81 G HN -0.153 8.082 8.290 -0.059 0.020 0.522 82 E N -1.504 118.699 120.200 0.005 0.000 2.312 82 E HA 0.390 4.788 4.350 0.080 0.000 0.267 82 E C -1.185 175.404 176.600 -0.019 0.000 0.894 82 E CA -2.318 54.098 56.400 0.028 0.000 0.773 82 E CB 3.090 32.805 29.700 0.025 0.000 1.241 82 E HN -0.602 7.698 8.360 -0.019 0.049 0.432 83 V N 3.981 123.884 119.914 -0.018 0.000 2.599 83 V HA -0.237 3.947 4.120 -0.138 -0.147 0.300 83 V C -0.278 175.743 176.094 -0.121 0.000 1.034 83 V CA 1.739 63.976 62.300 -0.106 0.000 1.115 83 V CB -0.297 31.432 31.823 -0.156 0.000 0.934 83 V HN 0.594 8.812 8.190 0.046 0.000 0.485 84 V N 5.750 125.538 119.914 -0.210 0.000 3.572 84 V HA 0.131 4.119 4.120 -0.221 0.000 0.260 84 V C -1.224 174.629 176.094 -0.400 0.000 1.324 84 V CA -0.822 61.274 62.300 -0.340 0.000 1.068 84 V CB 2.247 33.784 31.823 -0.477 0.000 0.837 84 V HN 0.915 8.859 8.190 -0.219 0.115 0.450 85 E N -3.257 116.775 120.200 -0.281 0.000 2.423 85 E HA 0.247 4.548 4.350 -0.083 0.000 0.280 85 E C -2.640 173.901 176.600 -0.098 0.000 1.030 85 E CA -0.958 55.360 56.400 -0.135 0.000 0.812 85 E CB 3.689 33.360 29.700 -0.048 0.000 1.313 85 E HN -0.278 7.936 8.360 -0.244 0.000 0.456 86 T N 2.589 117.111 114.554 -0.053 0.000 2.903 86 T HA 0.862 5.329 4.350 -0.075 -0.162 0.299 86 T C -0.887 173.802 174.700 -0.019 0.000 1.093 86 T CA -1.161 60.906 62.100 -0.056 0.000 1.002 86 T CB 2.727 71.555 68.868 -0.066 0.000 1.127 86 T HN 0.063 8.289 8.240 -0.023 0.000 0.488 87 S N 2.834 118.527 115.700 -0.012 0.000 2.570 87 S HA 0.338 4.812 4.470 0.007 0.000 0.270 87 S C -2.068 172.542 174.600 0.016 0.000 1.149 87 S CA -0.997 57.206 58.200 0.004 0.000 0.837 87 S CB 3.617 66.819 63.200 0.004 0.000 1.124 87 S HN 0.842 9.141 8.310 -0.019 0.000 0.465 88 V N 1.041 120.972 119.914 0.028 0.000 2.876 88 V HA 0.316 4.470 4.120 0.056 0.000 0.312 88 V C 0.298 176.430 176.094 0.063 0.000 1.085 88 V CA -1.182 61.146 62.300 0.047 0.000 0.945 88 V CB 3.633 35.480 31.823 0.040 0.000 1.017 88 V HN 0.196 8.401 8.190 0.026 0.000 0.428 89 G N 5.375 114.228 108.800 0.090 0.000 2.782 89 G HA2 -0.366 3.679 3.960 0.141 0.000 0.228 89 G HA3 -0.366 3.667 3.960 0.123 0.000 0.228 89 G C -1.749 173.236 174.900 0.142 0.000 1.372 89 G CA -0.261 44.914 45.100 0.126 0.000 0.862 89 G HN 0.249 8.596 8.290 0.096 0.000 0.547 90 F N 1.344 121.318 119.950 0.040 0.000 2.545 90 F HA -0.144 4.403 4.527 0.033 0.000 0.348 90 F C -1.043 174.772 175.800 0.025 0.000 1.163 90 F CA 1.170 59.189 58.000 0.032 0.000 1.331 90 F CB 0.882 39.899 39.000 0.028 0.000 1.138 90 F HN 0.106 8.600 8.300 0.322 0.000 0.602 91 K N 6.182 126.119 120.400 -0.772 0.000 2.527 91 K HA 0.278 4.486 4.320 -0.188 0.000 0.260 91 K C -2.758 173.333 176.600 -0.850 0.000 0.937 91 K CA -2.529 53.451 56.287 -0.511 0.000 0.826 91 K CB 1.869 34.227 32.500 -0.236 0.000 1.359 91 K HN -0.025 7.357 8.250 -1.446 0.000 0.434 92 P HA 0.134 4.423 4.420 -0.217 0.000 0.274 92 P C 0.832 178.034 177.300 -0.165 0.000 1.246 92 P CA -1.046 61.946 63.100 -0.181 0.000 0.795 92 P CB 1.605 33.328 31.700 0.038 0.000 1.006 93 K N -0.022 120.317 120.400 -0.102 0.000 2.152 93 K HA -0.428 3.826 4.320 -0.110 0.000 0.206 93 K C 1.949 178.514 176.600 -0.058 0.000 1.048 93 K CA 3.811 60.049 56.287 -0.081 0.000 0.933 93 K CB -0.847 31.625 32.500 -0.047 0.000 0.721 93 K HN 0.608 8.822 8.250 -0.060 0.000 0.447 94 E N -0.696 119.481 120.200 -0.038 0.000 2.047 94 E HA -0.343 3.992 4.350 -0.025 0.000 0.191 94 E C 2.251 178.831 176.600 -0.033 0.000 0.987 94 E CA 3.080 59.464 56.400 -0.027 0.000 0.799 94 E CB -0.562 29.131 29.700 -0.012 0.000 0.752 94 E HN 0.381 8.708 8.360 -0.029 0.016 0.449 95 A N 0.302 123.098 122.820 -0.040 0.000 1.902 95 A HA -0.173 4.131 4.320 -0.026 0.000 0.217 95 A C 2.159 179.714 177.584 -0.049 0.000 1.181 95 A CA 2.801 54.814 52.037 -0.040 0.000 0.623 95 A CB -0.488 18.488 19.000 -0.041 0.000 0.818 95 A HN -0.625 7.499 8.150 -0.044 0.000 0.443 96 L N -2.349 118.829 121.223 -0.074 0.000 2.046 96 L HA -0.508 3.797 4.340 -0.059 0.000 0.208 96 L C 2.393 179.237 176.870 -0.043 0.000 1.077 96 L CA 3.069 57.868 54.840 -0.068 0.000 0.747 96 L CB -0.473 41.526 42.059 -0.099 0.000 0.896 96 L HN 0.113 8.286 8.230 -0.096 0.000 0.432 97 Q N -0.492 119.283 119.800 -0.041 0.000 2.135 97 Q HA -0.367 3.956 4.340 -0.028 0.000 0.204 97 Q C 3.071 179.056 176.000 -0.025 0.000 0.981 97 Q CA 3.476 59.261 55.803 -0.031 0.000 0.856 97 Q CB -0.088 28.633 28.738 -0.029 0.000 0.902 97 Q HN 0.289 8.350 8.270 -0.048 0.180 0.425 98 E N 0.182 120.366 120.200 -0.027 0.000 2.072 98 E HA -0.326 4.005 4.350 -0.031 0.000 0.191 98 E C 2.426 179.011 176.600 -0.024 0.000 0.985 98 E CA 2.916 59.299 56.400 -0.028 0.000 0.801 98 E CB -0.111 29.573 29.700 -0.026 0.000 0.750 98 E HN -0.386 7.868 8.360 -0.029 0.089 0.452 99 L N -0.475 120.742 121.223 -0.010 0.000 2.083 99 L HA -0.265 4.091 4.340 0.027 0.000 0.209 99 L C 1.223 178.128 176.870 0.059 0.000 1.083 99 L CA 2.973 57.826 54.840 0.021 0.000 0.752 99 L CB -0.206 41.859 42.059 0.011 0.000 0.899 99 L HN -0.201 7.948 8.230 -0.018 0.071 0.433 100 V N -2.753 117.179 119.914 0.029 0.000 2.307 100 V HA -0.441 3.723 4.120 0.072 0.000 0.245 100 V C 2.042 178.152 176.094 0.026 0.000 1.045 100 V CA 4.026 66.349 62.300 0.039 0.000 1.024 100 V CB -0.224 31.602 31.823 0.005 0.000 0.651 100 V HN -0.056 8.136 8.190 0.003 0.000 0.449 101 N N -0.357 118.334 118.700 -0.014 0.000 2.149 101 N HA -0.278 4.447 4.740 -0.025 0.000 0.188 101 N C 2.510 177.970 175.510 -0.083 0.000 1.019 101 N CA 3.176 56.203 53.050 -0.037 0.000 0.857 101 N CB 0.115 38.578 38.487 -0.039 0.000 0.997 101 N HN 0.221 8.416 8.380 -0.015 0.175 0.426 102 K N -2.718 117.592 120.400 -0.149 0.000 2.515 102 K HA -0.176 4.006 4.320 -0.230 0.000 0.196 102 K C 1.057 177.292 176.600 -0.608 0.000 1.038 102 K CA 2.126 58.217 56.287 -0.327 0.000 0.967 102 K CB -0.500 31.796 32.500 -0.340 0.000 0.780 102 K HN -0.233 7.942 8.250 -0.103 0.013 0.483 103 H N -3.622 115.438 119.070 -0.017 0.000 3.233 103 H HA 0.233 4.781 4.556 -0.015 0.000 0.263 103 H C -0.252 175.065 175.328 -0.018 0.000 1.168 103 H CA -0.259 55.779 56.048 -0.017 0.000 1.159 103 H CB 1.412 31.163 29.762 -0.019 0.000 1.593 103 H HN -0.325 7.724 8.280 -0.080 0.182 0.580 104 L N 0.000 121.246 121.223 0.038 0.000 2.949 104 L HA 0.000 4.357 4.340 0.028 0.000 0.249 104 L CA 0.000 54.851 54.840 0.018 0.000 0.813 104 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 104 L HN 0.000 8.103 8.230 -0.002 0.126 0.502