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 2i9h_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVTQFKTASE FDSAIAQDKL VVVDFYATWC GPCKMIAPMI EKFSEQYPQA DATA SEQUENCE DFYKLDVDEL GDVAQKNEVS AMPTLLLFKN GKEVAKVVGA NPAAIKQAIA DATA SEQUENCE ANA 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 4.442 4.480 -0.063 0.000 0.227 1 M C 0.000 176.239 176.300 -0.101 0.000 1.140 1 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 1 M CB 0.000 32.565 32.600 -0.058 0.000 1.302 2 V N -0.322 119.531 119.914 -0.102 0.000 2.966 2 V HA 0.516 4.746 4.120 -0.178 -0.217 0.288 2 V C -2.029 174.009 176.094 -0.093 0.000 1.380 2 V CA -0.393 61.839 62.300 -0.115 0.000 0.966 2 V CB 2.304 34.093 31.823 -0.057 0.000 1.115 2 V HN -0.014 8.130 8.190 -0.077 0.000 0.436 3 T N 8.753 123.238 114.554 -0.114 0.000 2.821 3 T HA 0.354 4.687 4.350 -0.029 0.000 0.306 3 T C -2.491 172.111 174.700 -0.165 0.000 1.313 3 T CA -1.005 61.076 62.100 -0.033 0.000 1.012 3 T CB 3.441 72.387 68.868 0.129 0.000 1.298 3 T HN 0.003 8.120 8.240 -0.205 0.000 0.502 4 Q N -0.809 118.874 119.800 -0.194 0.000 2.364 4 Q HA 0.423 4.615 4.340 -0.467 -0.132 0.204 4 Q C -0.854 174.859 176.000 -0.478 0.000 1.002 4 Q CA -1.295 54.310 55.803 -0.329 0.000 1.012 4 Q CB 2.328 31.040 28.738 -0.044 0.000 1.188 4 Q HN 0.135 8.356 8.270 -0.082 0.000 0.522 5 F N -2.617 117.261 119.950 -0.121 0.000 2.557 5 F HA 0.207 4.661 4.527 -0.121 0.000 0.316 5 F C -0.522 175.224 175.800 -0.089 0.000 1.141 5 F CA -1.533 56.376 58.000 -0.153 0.000 0.922 5 F CB 2.540 41.374 39.000 -0.276 0.000 1.194 5 F HN -0.261 7.951 8.300 -0.147 0.000 0.443 6 K N 1.356 121.851 120.400 0.158 0.000 2.399 6 K HA 0.291 4.655 4.320 0.073 0.000 0.196 6 K C 0.159 176.788 176.600 0.049 0.000 1.117 6 K CA -0.234 56.102 56.287 0.082 0.000 0.965 6 K CB 2.026 34.566 32.500 0.066 0.000 0.983 6 K HN 0.050 8.635 8.250 0.187 -0.223 0.531 7 T N -3.714 110.860 114.554 0.033 0.000 2.848 7 T HA 0.335 4.681 4.350 -0.007 0.000 0.285 7 T C 0.215 174.874 174.700 -0.069 0.000 0.995 7 T CA -2.627 59.465 62.100 -0.013 0.000 0.970 7 T CB 2.787 71.646 68.868 -0.014 0.000 0.976 7 T HN -0.704 7.771 8.240 0.055 -0.203 0.441 8 A N 6.463 129.238 122.820 -0.075 0.000 2.024 8 A HA -0.309 3.925 4.320 -0.143 0.000 0.220 8 A C 2.042 179.523 177.584 -0.172 0.000 1.164 8 A CA 2.929 54.889 52.037 -0.128 0.000 0.643 8 A CB -0.906 18.030 19.000 -0.107 0.000 0.806 8 A HN 0.866 8.987 8.150 -0.048 0.000 0.451 9 S N -3.534 112.091 115.700 -0.126 0.000 2.465 9 S HA -0.267 4.129 4.470 -0.123 0.000 0.241 9 S C 1.638 176.145 174.600 -0.155 0.000 1.000 9 S CA 2.452 60.580 58.200 -0.120 0.000 0.964 9 S CB -0.329 62.826 63.200 -0.075 0.000 0.763 9 S HN 0.134 8.350 8.310 -0.092 0.038 0.512 10 E N 1.054 121.128 120.200 -0.210 0.000 2.057 10 E HA -0.123 4.117 4.350 -0.183 0.000 0.191 10 E C 1.847 178.127 176.600 -0.533 0.000 0.959 10 E CA 2.041 58.270 56.400 -0.284 0.000 0.828 10 E CB 0.177 29.753 29.700 -0.205 0.000 0.800 10 E HN -0.152 7.906 8.360 -0.198 0.182 0.460 11 F N 1.093 120.311 119.950 -1.220 0.000 2.236 11 F HA -0.351 2.899 4.527 -2.129 0.000 0.302 11 F C 1.163 176.548 175.800 -0.692 0.000 1.073 11 F CA 0.725 57.808 58.000 -1.528 0.000 1.336 11 F CB -0.356 37.772 39.000 -1.453 0.000 1.040 11 F HN -0.842 6.959 8.300 -0.831 0.000 0.507 12 D N -1.464 118.693 120.400 -0.404 0.000 2.158 12 D HA -0.363 3.994 4.640 -0.472 0.000 0.197 12 D C 2.384 178.533 176.300 -0.253 0.000 0.995 12 D CA 3.302 57.088 54.000 -0.356 0.000 0.846 12 D CB -0.274 40.376 40.800 -0.251 0.000 0.941 12 D HN 0.028 8.145 8.370 -0.366 0.033 0.456 13 S N -0.810 114.774 115.700 -0.194 0.000 2.406 13 S HA -0.137 4.278 4.470 -0.091 0.000 0.224 13 S C 1.406 175.981 174.600 -0.042 0.000 1.030 13 S CA 2.396 60.535 58.200 -0.103 0.000 0.958 13 S CB 0.235 63.391 63.200 -0.073 0.000 0.811 13 S HN -0.209 7.837 8.310 -0.229 0.127 0.489 14 A N 1.864 124.661 122.820 -0.039 0.000 1.903 14 A HA -0.224 4.212 4.320 0.193 0.000 0.219 14 A C 1.719 179.419 177.584 0.193 0.000 1.191 14 A CA 2.614 54.736 52.037 0.141 0.000 0.638 14 A CB 0.046 19.166 19.000 0.201 0.000 0.823 14 A HN -0.608 7.371 8.150 -0.152 0.080 0.451 15 I N -7.816 112.799 120.570 0.074 0.000 2.277 15 I HA -0.135 4.136 4.170 0.168 0.000 0.243 15 I C 0.556 176.673 176.117 -0.001 0.000 1.094 15 I CA 1.115 62.433 61.300 0.030 0.000 1.393 15 I CB 0.468 38.333 38.000 -0.225 0.000 1.078 15 I HN -0.823 7.360 8.210 -0.045 0.000 0.417 16 A N 0.677 123.459 122.820 -0.064 0.000 2.504 16 A HA -0.303 3.983 4.320 -0.056 0.000 0.280 16 A C -0.706 176.879 177.584 0.002 0.000 1.125 16 A CA 1.127 53.137 52.037 -0.046 0.000 0.873 16 A CB -1.147 17.814 19.000 -0.065 0.000 0.997 16 A HN -0.781 7.296 8.150 -0.121 0.000 0.542 17 Q N 1.266 121.074 119.800 0.014 0.000 2.382 17 Q HA -0.339 4.022 4.340 0.035 0.000 0.345 17 Q C -1.065 174.967 176.000 0.053 0.000 1.281 17 Q CA 1.369 57.191 55.803 0.031 0.000 1.011 17 Q CB -1.092 27.658 28.738 0.020 0.000 1.113 17 Q HN -0.177 8.083 8.270 0.005 0.014 0.299 18 D N -0.028 120.417 120.400 0.076 0.000 3.719 18 D HA 0.010 4.703 4.640 0.088 0.000 0.292 18 D C -1.722 174.646 176.300 0.113 0.000 1.511 18 D CA -0.004 54.057 54.000 0.101 0.000 0.760 18 D CB 0.604 41.483 40.800 0.132 0.000 1.333 18 D HN 0.116 8.531 8.370 0.076 0.000 0.684 19 K N -5.202 115.252 120.400 0.090 0.000 1.443 19 K HA -0.369 3.992 4.320 0.069 0.000 0.676 19 K C -1.484 175.169 176.600 0.089 0.000 1.943 19 K CA 0.811 57.148 56.287 0.083 0.000 1.018 19 K CB -0.857 31.696 32.500 0.089 0.000 1.829 19 K HN -0.476 7.820 8.250 0.076 0.000 0.539 20 L N 0.316 121.576 121.223 0.061 0.000 2.257 20 L HA 0.420 5.050 4.340 0.066 -0.250 0.290 20 L C -0.771 176.104 176.870 0.009 0.000 1.044 20 L CA -0.826 54.031 54.840 0.029 0.000 0.810 20 L CB 0.945 42.979 42.059 -0.041 0.000 1.193 20 L HN -0.078 8.185 8.230 0.056 0.000 0.425 21 V N 8.310 128.289 119.914 0.108 0.000 2.407 21 V HA 0.325 4.648 4.120 0.020 -0.191 0.278 21 V C -0.909 175.206 176.094 0.035 0.000 1.037 21 V CA -1.565 60.819 62.300 0.140 0.000 0.900 21 V CB 1.030 33.115 31.823 0.436 0.000 0.983 21 V HN 0.093 8.397 8.190 0.189 0.000 0.459 22 V N 8.295 128.064 119.914 -0.241 0.000 2.284 22 V HA 0.135 4.271 4.120 -0.206 -0.140 0.260 22 V C -0.869 175.168 176.094 -0.096 0.000 1.084 22 V CA -1.707 60.417 62.300 -0.293 0.000 0.894 22 V CB -1.316 30.099 31.823 -0.679 0.000 1.119 22 V HN 0.678 8.516 8.190 -0.414 0.103 0.484 23 V N 7.180 127.155 119.914 0.103 0.000 2.427 23 V HA 0.245 4.504 4.120 -0.044 -0.166 0.286 23 V C -1.218 174.976 176.094 0.167 0.000 1.034 23 V CA -2.054 60.308 62.300 0.104 0.000 0.893 23 V CB 1.660 33.581 31.823 0.163 0.000 0.982 23 V HN 0.000 8.305 8.190 0.192 0.000 0.452 24 D N 6.567 126.967 120.400 -0.000 0.000 2.233 24 D HA 0.364 5.277 4.640 0.142 -0.188 0.240 24 D C -0.725 175.492 176.300 -0.139 0.000 1.074 24 D CA -1.811 52.205 54.000 0.026 0.000 0.838 24 D CB 2.641 43.439 40.800 -0.002 0.000 1.124 24 D HN -0.247 8.052 8.370 -0.120 0.000 0.475 25 F N 5.468 125.274 119.950 -0.240 0.000 2.894 25 F HA 0.143 4.547 4.527 -0.419 -0.128 0.310 25 F C -0.630 175.021 175.800 -0.248 0.000 1.204 25 F CA -2.172 55.664 58.000 -0.273 0.000 1.290 25 F CB -1.585 37.373 39.000 -0.070 0.000 1.317 25 F HN -0.176 8.361 8.300 0.396 0.000 0.545 26 Y N -1.688 118.640 120.300 0.047 0.000 2.811 26 Y HA -0.162 4.341 4.550 -0.078 0.000 0.334 26 Y C -1.370 174.467 175.900 -0.104 0.000 1.247 26 Y CA -2.718 55.346 58.100 -0.060 0.000 1.526 26 Y CB -0.214 38.193 38.460 -0.089 0.000 1.284 26 Y HN -0.530 7.341 8.280 -0.706 -0.014 0.586 27 A N 2.657 125.453 122.820 -0.041 0.000 2.462 27 A HA -0.139 4.158 4.320 -0.038 0.000 0.243 27 A C 0.998 178.504 177.584 -0.130 0.000 1.076 27 A CA 0.216 52.102 52.037 -0.251 0.000 0.773 27 A CB 0.645 19.011 19.000 -1.057 0.000 1.010 27 A HN 0.114 8.178 8.150 -0.144 0.000 0.493 28 T N 1.916 116.523 114.554 0.087 0.000 2.946 28 T HA -0.265 4.173 4.350 0.145 0.000 0.271 28 T C 0.129 174.931 174.700 0.170 0.000 1.104 28 T CA 2.645 64.847 62.100 0.170 0.000 1.114 28 T CB 0.142 69.153 68.868 0.239 0.000 0.867 28 T HN 0.504 8.849 8.240 0.175 0.000 0.513 29 W N -2.775 118.560 121.300 0.058 0.000 2.754 29 W HA 0.034 4.706 4.660 0.020 0.000 0.644 29 W C -1.971 174.565 176.519 0.027 0.000 2.068 29 W CA -2.064 55.301 57.345 0.033 0.000 0.953 29 W CB -1.388 28.092 29.460 0.034 0.000 3.251 29 W HN -0.526 7.448 8.180 -0.243 0.061 0.680 30 C N 0.955 120.352 119.300 0.162 0.000 0.168 30 C HA -0.337 4.214 4.460 0.151 0.000 0.017 30 C C 0.738 175.737 174.990 0.014 0.000 0.171 30 C CA 0.776 59.750 59.018 -0.073 0.000 0.499 30 C CB 0.931 28.372 27.740 -0.497 0.000 3.212 30 C HN -0.013 8.804 8.230 0.978 0.000 1.118 31 G N 1.236 110.048 108.800 0.021 0.000 2.670 31 G HA2 0.031 4.007 3.960 0.026 0.000 0.219 31 G HA3 0.031 4.008 3.960 0.028 0.000 0.219 31 G C -1.421 173.463 174.900 -0.027 0.000 1.342 31 G CA 0.574 45.682 45.100 0.014 0.000 0.902 31 G HN 0.406 8.712 8.290 0.027 0.000 0.553 32 P HA 0.168 4.567 4.420 -0.035 0.000 0.231 32 P C -1.391 175.872 177.300 -0.061 0.000 1.756 32 P CA -0.218 62.860 63.100 -0.037 0.000 0.990 32 P CB -1.976 29.712 31.700 -0.019 0.000 1.973 33 C N -2.561 116.683 119.300 -0.094 0.000 2.935 33 C HA 0.196 4.601 4.460 -0.090 0.000 0.308 33 C C 0.718 175.607 174.990 -0.168 0.000 1.263 33 C CA -0.872 58.070 59.018 -0.127 0.000 1.738 33 C CB 2.905 30.539 27.740 -0.177 0.000 2.237 33 C HN 0.153 8.254 8.230 -0.092 0.074 0.600 34 K N -0.098 120.208 120.400 -0.157 0.000 2.314 34 K HA -0.140 4.028 4.320 -0.253 0.000 0.198 34 K C 1.738 178.279 176.600 -0.098 0.000 1.045 34 K CA 1.856 58.042 56.287 -0.168 0.000 0.988 34 K CB -0.090 32.325 32.500 -0.142 0.000 0.783 34 K HN -0.420 7.756 8.250 -0.123 0.000 0.484 35 M N 0.037 119.599 119.600 -0.064 0.000 2.539 35 M HA -0.200 4.262 4.480 -0.029 0.000 0.261 35 M C 0.677 176.968 176.300 -0.014 0.000 1.069 35 M CA 2.622 57.903 55.300 -0.031 0.000 1.081 35 M CB -0.161 32.428 32.600 -0.018 0.000 1.412 35 M HN -0.141 8.081 8.290 -0.066 0.028 0.482 36 I N -1.663 118.893 120.570 -0.023 0.000 2.584 36 I HA -0.335 3.845 4.170 0.017 0.000 0.255 36 I C 0.725 176.849 176.117 0.012 0.000 1.145 36 I CA 1.522 62.824 61.300 0.003 0.000 1.462 36 I CB -0.721 37.285 38.000 0.010 0.000 1.102 36 I HN -0.655 7.456 8.210 -0.048 0.069 0.433 37 A N 0.297 123.108 122.820 -0.014 0.000 1.903 37 A HA -0.195 4.136 4.320 0.020 0.000 0.219 37 A C -1.070 176.518 177.584 0.006 0.000 1.191 37 A CA 4.899 56.931 52.037 -0.008 0.000 0.638 37 A CB -2.719 16.250 19.000 -0.051 0.000 0.823 37 A HN -0.228 7.784 8.150 -0.050 0.108 0.451 38 P HA -0.141 4.281 4.420 0.002 0.000 0.218 38 P C 1.258 178.590 177.300 0.054 0.000 1.152 38 P CA 2.345 65.454 63.100 0.014 0.000 0.826 38 P CB -0.336 31.368 31.700 0.006 0.000 0.790 39 M N -1.231 118.423 119.600 0.090 0.000 2.067 39 M HA -0.399 4.222 4.480 0.235 0.000 0.260 39 M C 2.319 178.777 176.300 0.263 0.000 1.069 39 M CA 4.230 59.656 55.300 0.211 0.000 1.117 39 M CB -0.107 32.614 32.600 0.201 0.000 1.334 39 M HN -0.953 7.294 8.290 0.062 0.079 0.407 40 I N -2.567 118.059 120.570 0.094 0.000 2.367 40 I HA -0.542 3.634 4.170 0.011 0.000 0.256 40 I C 1.621 177.797 176.117 0.098 0.000 1.132 40 I CA 3.536 64.888 61.300 0.086 0.000 1.397 40 I CB -0.664 37.379 38.000 0.071 0.000 1.074 40 I HN 0.577 8.703 8.210 0.055 0.117 0.435 41 E N -1.336 118.890 120.200 0.043 0.000 2.086 41 E HA -0.189 4.095 4.350 -0.110 0.000 0.190 41 E C 2.254 178.794 176.600 -0.100 0.000 0.975 41 E CA 2.089 58.456 56.400 -0.056 0.000 0.813 41 E CB 0.005 29.682 29.700 -0.037 0.000 0.768 41 E HN -0.499 7.744 8.360 0.061 0.154 0.457 42 K N -0.263 120.145 120.400 0.013 0.000 2.211 42 K HA -0.257 3.999 4.320 -0.107 0.000 0.204 42 K C 2.825 179.326 176.600 -0.164 0.000 1.047 42 K CA 2.670 58.921 56.287 -0.060 0.000 0.935 42 K CB -0.240 32.237 32.500 -0.038 0.000 0.728 42 K HN -0.291 7.916 8.250 0.092 0.098 0.452 43 F N -1.704 118.065 119.950 -0.301 0.000 2.456 43 F HA -0.074 4.384 4.527 -0.116 0.000 0.298 43 F C 1.173 176.435 175.800 -0.898 0.000 1.104 43 F CA 1.429 59.223 58.000 -0.343 0.000 1.435 43 F CB -0.590 38.421 39.000 0.018 0.000 1.078 43 F HN -0.276 8.222 8.300 0.380 0.030 0.546 44 S N -1.528 113.504 115.700 -1.114 0.000 2.507 44 S HA -0.288 3.267 4.470 -1.526 0.000 0.235 44 S C 0.932 175.324 174.600 -0.346 0.000 0.988 44 S CA 2.128 59.724 58.200 -1.006 0.000 0.944 44 S CB -0.393 62.449 63.200 -0.597 0.000 0.762 44 S HN -0.308 7.373 8.310 -0.784 0.158 0.526 45 E N -0.651 119.381 120.200 -0.281 0.000 2.250 45 E HA -0.059 4.207 4.350 -0.141 0.000 0.192 45 E C 1.363 177.854 176.600 -0.183 0.000 0.986 45 E CA 1.605 57.895 56.400 -0.182 0.000 0.849 45 E CB -0.259 29.340 29.700 -0.170 0.000 0.797 45 E HN -0.612 7.486 8.360 -0.322 0.069 0.482 46 Q N -2.135 117.525 119.800 -0.234 0.000 2.250 46 Q HA -0.114 4.027 4.340 -0.332 0.000 0.200 46 Q C 1.048 176.745 176.000 -0.505 0.000 0.941 46 Q CA 1.754 57.321 55.803 -0.394 0.000 0.872 46 Q CB 1.697 30.126 28.738 -0.514 0.000 0.965 46 Q HN -0.632 7.390 8.270 -0.227 0.112 0.480 47 Y N -2.434 117.926 120.300 0.099 0.000 2.557 47 Y HA 0.419 5.057 4.550 0.146 0.000 0.352 47 Y C -1.959 174.087 175.900 0.244 0.000 0.918 47 Y CA -2.454 55.778 58.100 0.220 0.000 1.232 47 Y CB -0.670 38.029 38.460 0.399 0.000 1.235 47 Y HN -0.479 7.858 8.280 0.095 0.000 0.596 48 P HA -0.151 4.468 4.420 0.119 -0.127 0.218 48 P C 0.321 177.727 177.300 0.177 0.000 1.146 48 P CA 1.633 64.814 63.100 0.135 0.000 0.820 48 P CB 0.023 31.751 31.700 0.046 0.000 0.778 49 Q N -3.479 116.437 119.800 0.192 0.000 2.167 49 Q HA -0.137 4.278 4.340 0.126 0.000 0.202 49 Q C 0.163 176.271 176.000 0.181 0.000 0.970 49 Q CA 0.947 56.847 55.803 0.163 0.000 0.855 49 Q CB -0.165 28.662 28.738 0.149 0.000 0.911 49 Q HN 0.263 8.606 8.270 0.203 0.048 0.438 50 A N -0.321 122.651 122.820 0.254 0.000 2.306 50 A HA 0.060 4.476 4.320 0.115 -0.027 0.314 50 A C -1.406 176.311 177.584 0.221 0.000 1.164 50 A CA -1.027 51.112 52.037 0.170 0.000 0.822 50 A CB 1.506 20.532 19.000 0.044 0.000 1.130 50 A HN -0.074 8.141 8.150 0.355 0.148 0.496 51 D N 1.532 121.991 120.400 0.097 0.000 2.277 51 D HA 0.130 4.851 4.640 0.136 0.000 0.249 51 D C -1.448 174.805 176.300 -0.077 0.000 1.134 51 D CA 0.072 54.114 54.000 0.068 0.000 0.863 51 D CB 1.805 42.670 40.800 0.110 0.000 1.143 51 D HN -0.183 8.236 8.370 0.081 0.000 0.458 52 F N 2.632 122.448 119.950 -0.224 0.000 2.291 52 F HA 0.235 4.851 4.527 -0.075 -0.134 0.368 52 F C -1.201 174.395 175.800 -0.339 0.000 1.085 52 F CA -1.314 56.579 58.000 -0.178 0.000 1.165 52 F CB -0.632 38.313 39.000 -0.090 0.000 1.429 52 F HN 0.447 8.888 8.300 0.235 0.000 0.503 53 Y N 1.671 121.916 120.300 -0.092 0.000 2.593 53 Y HA 0.662 5.131 4.550 -0.365 -0.138 0.330 53 Y C 0.270 175.898 175.900 -0.453 0.000 1.223 53 Y CA -1.442 56.415 58.100 -0.405 0.000 1.350 53 Y CB 3.383 41.421 38.460 -0.704 0.000 1.499 53 Y HN -0.388 7.895 8.280 0.006 0.000 0.554 54 K N -2.489 117.595 120.400 -0.526 0.000 2.498 54 K HA 0.276 4.478 4.320 -0.341 -0.086 0.254 54 K C -1.894 174.312 176.600 -0.657 0.000 0.933 54 K CA -0.840 55.191 56.287 -0.427 0.000 0.806 54 K CB 4.071 36.526 32.500 -0.075 0.000 1.301 54 K HN 0.374 8.095 8.250 -0.882 0.000 0.432 55 L N 1.659 122.410 121.223 -0.786 0.000 2.325 55 L HA 0.273 4.326 4.340 -0.479 0.000 0.278 55 L C -1.898 174.476 176.870 -0.827 0.000 1.023 55 L CA -1.785 52.573 54.840 -0.804 0.000 0.811 55 L CB 2.430 43.623 42.059 -1.442 0.000 1.249 55 L HN 0.867 8.484 8.230 -0.814 0.124 0.431 56 D N 3.240 123.434 120.400 -0.343 0.000 2.317 56 D HA 0.124 4.843 4.640 0.132 0.000 0.234 56 D C 0.546 176.828 176.300 -0.031 0.000 1.112 56 D CA -0.729 53.242 54.000 -0.050 0.000 0.840 56 D CB 1.502 42.351 40.800 0.082 0.000 1.078 56 D HN -0.207 8.021 8.370 -0.237 0.000 0.486 57 V N 5.092 125.037 119.914 0.051 0.000 3.510 57 V HA -0.286 3.887 4.120 0.088 0.000 0.270 57 V C -0.447 175.731 176.094 0.139 0.000 1.201 57 V CA 1.980 64.345 62.300 0.108 0.000 1.166 57 V CB -0.294 31.620 31.823 0.152 0.000 0.825 57 V HN -0.187 8.083 8.190 0.134 0.000 0.484 58 D N -1.400 119.080 120.400 0.134 0.000 2.414 58 D HA -0.153 4.567 4.640 0.132 0.000 0.237 58 D C 1.995 178.347 176.300 0.087 0.000 0.975 58 D CA 2.423 56.495 54.000 0.120 0.000 0.917 58 D CB 0.591 41.463 40.800 0.118 0.000 1.061 58 D HN -0.413 8.073 8.370 0.140 -0.032 0.480 59 E N 0.439 120.684 120.200 0.075 0.000 2.086 59 E HA -0.038 4.344 4.350 0.053 0.000 0.190 59 E C 1.146 177.774 176.600 0.046 0.000 0.975 59 E CA 1.791 58.224 56.400 0.056 0.000 0.813 59 E CB 0.757 30.489 29.700 0.053 0.000 0.768 59 E HN 0.285 9.116 8.360 0.085 -0.421 0.457 60 L N -1.218 120.029 121.223 0.040 0.000 3.108 60 L HA 0.297 4.659 4.340 0.036 0.000 0.251 60 L C 0.240 177.148 176.870 0.063 0.000 1.315 60 L CA -1.457 53.404 54.840 0.034 0.000 1.048 60 L CB -1.024 41.037 42.059 0.003 0.000 1.432 60 L HN -0.097 8.052 8.230 0.037 0.103 0.543 61 G N 0.430 109.278 108.800 0.080 0.000 2.499 61 G HA2 -0.415 3.711 3.960 0.130 0.000 0.221 61 G HA3 -0.415 3.608 3.960 0.104 0.000 0.221 61 G C 0.537 175.506 174.900 0.115 0.000 1.109 61 G CA 2.205 47.370 45.100 0.109 0.000 0.749 61 G HN 0.024 8.283 8.290 0.071 0.074 0.568 62 D N 1.165 121.620 120.400 0.092 0.000 2.091 62 D HA -0.210 4.478 4.640 0.079 0.000 0.199 62 D C 2.091 178.464 176.300 0.122 0.000 0.980 62 D CA 3.377 57.428 54.000 0.085 0.000 0.831 62 D CB -0.470 40.361 40.800 0.052 0.000 0.987 62 D HN -0.017 8.353 8.370 0.074 0.045 0.460 63 V N 0.461 120.467 119.914 0.152 0.000 2.688 63 V HA -0.417 3.814 4.120 0.185 0.000 0.256 63 V C 1.438 177.811 176.094 0.465 0.000 1.084 63 V CA 3.868 66.330 62.300 0.271 0.000 1.103 63 V CB -0.390 31.602 31.823 0.282 0.000 0.688 63 V HN -0.629 7.630 8.190 0.114 0.000 0.480 64 A N -2.576 120.482 122.820 0.398 0.000 2.021 64 A HA -0.181 4.478 4.320 0.564 0.000 0.216 64 A C 0.841 178.530 177.584 0.176 0.000 1.163 64 A CA 3.002 55.277 52.037 0.397 0.000 0.676 64 A CB -0.288 18.916 19.000 0.339 0.000 0.818 64 A HN -0.445 7.722 8.150 0.276 0.149 0.453 65 Q N -0.856 119.028 119.800 0.140 0.000 2.259 65 Q HA -0.101 4.286 4.340 0.078 0.000 0.201 65 Q C 2.628 178.662 176.000 0.056 0.000 0.938 65 Q CA 1.968 57.822 55.803 0.085 0.000 0.872 65 Q CB 0.468 29.252 28.738 0.076 0.000 0.971 65 Q HN 0.192 8.376 8.270 0.156 0.180 0.494 66 K N 0.993 121.432 120.400 0.065 0.000 2.032 66 K HA -0.257 4.078 4.320 0.024 0.000 0.209 66 K C 1.476 178.084 176.600 0.014 0.000 1.048 66 K CA 2.698 59.007 56.287 0.035 0.000 0.927 66 K CB -0.588 31.933 32.500 0.036 0.000 0.712 66 K HN 0.726 8.917 8.250 0.095 0.116 0.441 67 N N -2.406 116.296 118.700 0.002 0.000 2.398 67 N HA 0.115 4.838 4.740 -0.028 0.000 0.188 67 N C -1.453 174.021 175.510 -0.061 0.000 1.122 67 N CA 0.229 53.249 53.050 -0.050 0.000 0.866 67 N CB 0.482 38.885 38.487 -0.141 0.000 0.970 67 N HN -0.616 7.783 8.380 0.032 0.000 0.462 68 E N -5.390 114.797 120.200 -0.022 0.000 2.513 68 E HA -0.420 4.001 4.350 0.014 -0.062 0.257 68 E C -1.824 174.762 176.600 -0.024 0.000 1.098 68 E CA 0.764 57.158 56.400 -0.010 0.000 0.752 68 E CB -1.971 27.721 29.700 -0.013 0.000 1.324 68 E HN -0.379 7.749 8.360 0.003 0.234 0.403 69 V N -0.579 119.315 119.914 -0.034 0.000 2.284 69 V HA 0.167 4.264 4.120 -0.037 0.000 0.274 69 V C -1.549 174.582 176.094 0.062 0.000 1.023 69 V CA -1.398 60.878 62.300 -0.041 0.000 0.808 69 V CB -0.349 31.352 31.823 -0.204 0.000 1.035 69 V HN 0.376 8.452 8.190 -0.020 0.102 0.445 70 S N 4.650 120.400 115.700 0.082 0.000 2.730 70 S HA 0.113 4.683 4.470 0.168 0.000 0.244 70 S C 0.034 174.720 174.600 0.142 0.000 1.022 70 S CA -0.679 57.609 58.200 0.147 0.000 1.014 70 S CB 0.876 64.180 63.200 0.173 0.000 0.963 70 S HN 0.248 8.593 8.310 0.059 0.000 0.540 71 A N 2.083 124.944 122.820 0.068 0.000 2.238 71 A HA 0.002 4.362 4.320 0.067 0.000 0.276 71 A C -1.018 176.509 177.584 -0.096 0.000 1.464 71 A CA 0.524 52.574 52.037 0.021 0.000 0.835 71 A CB 0.519 19.519 19.000 -0.000 0.000 1.277 71 A HN -0.282 7.837 8.150 0.048 0.061 0.534 72 M N -4.581 114.927 119.600 -0.154 0.000 2.516 72 M HA 0.300 4.713 4.480 -0.230 -0.071 0.168 72 M C -2.931 173.267 176.300 -0.169 0.000 0.973 72 M CA -1.440 53.687 55.300 -0.287 0.000 0.887 72 M CB -0.945 31.207 32.600 -0.747 0.000 3.022 72 M HN -0.113 8.123 8.290 -0.090 0.000 0.377 73 P HA 0.318 4.731 4.420 -0.012 0.000 0.336 73 P C -1.580 175.715 177.300 -0.009 0.000 1.288 73 P CA -1.044 62.048 63.100 -0.012 0.000 0.766 73 P CB 1.645 33.379 31.700 0.056 0.000 1.461 74 T N -2.364 112.202 114.554 0.020 0.000 2.894 74 T HA 0.225 4.558 4.350 -0.028 0.000 0.309 74 T C -1.835 172.864 174.700 -0.001 0.000 1.208 74 T CA -0.230 61.867 62.100 -0.005 0.000 1.016 74 T CB 3.568 72.426 68.868 -0.017 0.000 1.192 74 T HN -0.378 8.182 8.240 0.053 -0.288 0.491 75 L N 2.412 123.601 121.223 -0.056 0.000 2.313 75 L HA 0.256 4.577 4.340 -0.031 0.000 0.283 75 L C -1.784 175.000 176.870 -0.144 0.000 1.013 75 L CA -0.712 54.081 54.840 -0.079 0.000 0.816 75 L CB 1.628 43.616 42.059 -0.118 0.000 1.236 75 L HN -0.069 8.116 8.230 -0.075 0.000 0.419 76 L N 2.223 123.368 121.223 -0.129 0.000 2.356 76 L HA 0.426 4.518 4.340 -0.413 0.000 0.277 76 L C -1.866 174.675 176.870 -0.547 0.000 0.996 76 L CA -1.119 53.509 54.840 -0.353 0.000 0.822 76 L CB 2.655 44.562 42.059 -0.253 0.000 1.256 76 L HN 0.779 9.007 8.230 -0.003 0.000 0.413 77 L N 1.135 121.901 121.223 -0.761 0.000 2.325 77 L HA 0.687 4.967 4.340 -0.418 -0.190 0.278 77 L C -0.542 175.791 176.870 -0.896 0.000 1.023 77 L CA -1.222 53.248 54.840 -0.618 0.000 0.811 77 L CB 2.126 43.979 42.059 -0.344 0.000 1.249 77 L HN 0.655 8.470 8.230 -0.691 0.000 0.431 78 F N 2.058 122.027 119.950 0.032 0.000 2.573 78 F HA 0.233 4.814 4.527 -0.000 -0.054 0.316 78 F C -1.183 174.628 175.800 0.019 0.000 1.148 78 F CA -1.057 56.959 58.000 0.027 0.000 0.940 78 F CB 3.612 42.648 39.000 0.060 0.000 1.214 78 F HN -0.087 8.193 8.300 -0.034 0.000 0.448 79 K N 1.585 122.082 120.400 0.161 0.000 2.206 79 K HA 0.419 4.986 4.320 0.098 -0.188 0.264 79 K C 0.369 177.019 176.600 0.083 0.000 0.967 79 K CA -1.850 54.495 56.287 0.095 0.000 0.844 79 K CB 1.452 33.980 32.500 0.047 0.000 1.099 79 K HN -0.148 8.128 8.250 0.155 0.067 0.441 80 N N 3.191 121.934 118.700 0.071 0.000 2.650 80 N HA -0.369 4.399 4.740 0.047 0.000 0.272 80 N C -0.097 175.429 175.510 0.027 0.000 1.058 80 N CA 1.498 54.575 53.050 0.045 0.000 0.765 80 N CB -2.468 36.038 38.487 0.032 0.000 0.902 80 N HN 0.439 8.865 8.380 0.077 0.000 0.551 81 G N -6.060 102.752 108.800 0.020 0.000 2.269 81 G HA2 -0.432 3.461 3.960 -0.088 0.000 0.277 81 G HA3 -0.432 3.494 3.960 -0.057 0.000 0.277 81 G C -0.871 174.000 174.900 -0.049 0.000 1.008 81 G CA 0.988 46.060 45.100 -0.046 0.000 0.774 81 G HN 0.567 8.821 8.290 0.046 0.064 0.511 82 K N -1.894 118.524 120.400 0.029 0.000 2.082 82 K HA 0.268 4.592 4.320 0.006 0.000 0.242 82 K C -1.661 175.066 176.600 0.211 0.000 1.070 82 K CA -2.136 54.185 56.287 0.058 0.000 0.892 82 K CB 3.080 35.605 32.500 0.041 0.000 1.417 82 K HN -0.347 7.761 8.250 0.070 0.183 0.541 83 E N -1.311 119.000 120.200 0.186 0.000 2.285 83 E HA 0.154 4.771 4.350 0.445 0.000 0.254 83 E C 0.412 177.042 176.600 0.049 0.000 1.011 83 E CA -0.760 55.770 56.400 0.217 0.000 0.873 83 E CB 2.012 31.806 29.700 0.156 0.000 1.229 83 E HN 0.014 8.436 8.360 0.103 0.000 0.422 84 V N -4.984 114.897 119.914 -0.056 0.000 3.506 84 V HA 0.303 4.399 4.120 -0.040 0.000 0.192 84 V C -1.226 174.801 176.094 -0.111 0.000 1.522 84 V CA 0.326 62.583 62.300 -0.073 0.000 1.124 84 V CB 2.598 34.376 31.823 -0.075 0.000 1.112 84 V HN -0.083 8.033 8.190 -0.124 0.000 0.532 85 A N -1.173 121.536 122.820 -0.185 0.000 2.586 85 A HA 0.281 4.521 4.320 -0.133 0.000 0.291 85 A C -2.942 174.496 177.584 -0.243 0.000 1.062 85 A CA 0.252 52.184 52.037 -0.175 0.000 0.666 85 A CB 1.965 20.880 19.000 -0.142 0.000 1.281 85 A HN -0.781 7.210 8.150 -0.265 0.000 0.421 86 K N 0.000 120.287 120.400 -0.188 0.000 2.615 86 K HA 0.581 4.903 4.320 -0.247 -0.151 0.249 86 K C -1.525 174.991 176.600 -0.140 0.000 0.977 86 K CA -0.429 55.738 56.287 -0.200 0.000 0.833 86 K CB 2.340 34.720 32.500 -0.201 0.000 1.208 86 K HN 0.061 8.225 8.250 -0.143 0.000 0.443 87 V N 4.792 124.626 119.914 -0.132 0.000 2.385 87 V HA 0.168 4.241 4.120 -0.080 0.000 0.277 87 V C -1.236 174.809 176.094 -0.081 0.000 1.012 87 V CA -0.785 61.459 62.300 -0.093 0.000 0.832 87 V CB 1.630 33.405 31.823 -0.080 0.000 1.028 87 V HN 0.430 8.528 8.190 -0.154 0.000 0.436 88 V N 7.441 127.314 119.914 -0.068 0.000 2.416 88 V HA -0.193 3.969 4.120 -0.057 -0.076 0.260 88 V C -0.669 175.402 176.094 -0.039 0.000 1.018 88 V CA 0.986 63.255 62.300 -0.052 0.000 1.120 88 V CB -0.418 31.381 31.823 -0.039 0.000 1.081 88 V HN 0.253 8.402 8.190 -0.067 0.000 0.474 89 G N 5.430 114.205 108.800 -0.042 0.000 2.661 89 G HA2 -0.134 3.810 3.960 -0.027 0.000 0.262 89 G HA3 -0.134 3.812 3.960 -0.023 0.000 0.262 89 G C -2.364 172.510 174.900 -0.042 0.000 1.310 89 G CA -0.162 44.918 45.100 -0.032 0.000 1.160 89 G HN -0.608 7.652 8.290 -0.050 0.000 0.598 90 A N 1.889 124.678 122.820 -0.051 0.000 2.797 90 A HA 0.104 4.360 4.320 -0.107 0.000 0.287 90 A C -1.011 176.563 177.584 -0.016 0.000 1.369 90 A CA -1.001 50.983 52.037 -0.087 0.000 0.968 90 A CB -0.296 18.608 19.000 -0.160 0.000 1.069 90 A HN 0.230 8.356 8.150 -0.041 0.000 0.571 91 N N 0.251 118.962 118.700 0.018 0.000 2.497 91 N HA -0.028 4.751 4.740 0.065 0.000 0.268 91 N C -1.706 173.866 175.510 0.104 0.000 1.171 91 N CA -1.393 51.691 53.050 0.056 0.000 0.948 91 N CB 0.240 38.748 38.487 0.036 0.000 1.069 91 N HN -0.378 7.902 8.380 0.002 0.102 0.460 92 P HA -0.251 4.335 4.420 0.277 0.000 0.237 92 P C -1.712 175.657 177.300 0.116 0.000 1.149 92 P CA 1.622 64.827 63.100 0.174 0.000 1.254 92 P CB -1.417 30.355 31.700 0.121 0.000 1.382 93 A N 2.040 124.935 122.820 0.125 0.000 1.902 93 A HA -0.039 4.328 4.320 0.079 0.000 0.171 93 A C -0.957 176.675 177.584 0.080 0.000 2.094 93 A CA 1.225 53.312 52.037 0.084 0.000 1.626 93 A CB 0.547 19.580 19.000 0.055 0.000 1.568 93 A HN 0.225 8.475 8.150 0.166 0.000 0.280 94 A N -1.354 121.511 122.820 0.076 0.000 1.964 94 A HA 0.325 4.671 4.320 0.043 0.000 0.198 94 A C 0.394 178.006 177.584 0.046 0.000 1.599 94 A CA 1.790 53.853 52.037 0.044 0.000 0.968 94 A CB 1.456 20.461 19.000 0.007 0.000 1.029 94 A HN -0.502 7.696 8.150 0.081 0.000 0.508 95 I N -0.413 120.183 120.570 0.044 0.000 2.597 95 I HA -0.448 3.669 4.170 -0.087 0.000 0.262 95 I C 0.422 176.635 176.117 0.160 0.000 1.194 95 I CA 1.692 62.982 61.300 -0.016 0.000 1.437 95 I CB -0.137 37.737 38.000 -0.210 0.000 1.096 95 I HN -0.045 8.192 8.210 0.045 0.000 0.451 96 K N -3.165 117.426 120.400 0.318 0.000 2.121 96 K HA -0.157 4.534 4.320 0.618 0.000 0.203 96 K C 1.451 178.171 176.600 0.200 0.000 1.041 96 K CA 2.019 58.555 56.287 0.416 0.000 0.969 96 K CB -0.414 32.318 32.500 0.387 0.000 0.799 96 K HN 0.029 8.366 8.250 0.259 0.068 0.456 97 Q N -0.047 119.831 119.800 0.130 0.000 2.167 97 Q HA -0.252 4.158 4.340 0.117 0.000 0.202 97 Q C 2.312 178.302 176.000 -0.017 0.000 0.970 97 Q CA 2.915 58.761 55.803 0.072 0.000 0.855 97 Q CB -0.134 28.640 28.738 0.060 0.000 0.911 97 Q HN -0.241 8.110 8.270 0.136 0.000 0.438 98 A N -1.151 121.641 122.820 -0.047 0.000 2.019 98 A HA -0.155 4.117 4.320 -0.081 0.000 0.219 98 A C 1.103 178.577 177.584 -0.184 0.000 1.164 98 A CA 2.792 54.768 52.037 -0.102 0.000 0.644 98 A CB -0.231 18.706 19.000 -0.106 0.000 0.805 98 A HN 0.609 8.617 8.150 -0.010 0.136 0.449 99 I N -4.455 115.934 120.570 -0.302 0.000 3.728 99 I HA -0.135 3.802 4.170 -0.389 0.000 0.307 99 I C 0.419 176.174 176.117 -0.602 0.000 1.276 99 I CA 0.923 61.893 61.300 -0.549 0.000 1.285 99 I CB -0.253 37.236 38.000 -0.851 0.000 1.038 99 I HN -0.809 7.115 8.210 -0.248 0.137 0.445 100 A N 1.298 123.938 122.820 -0.300 0.000 1.896 100 A HA -0.011 4.409 4.320 0.168 0.000 0.213 100 A C 1.112 178.709 177.584 0.022 0.000 1.306 100 A CA 2.104 54.156 52.037 0.025 0.000 0.626 100 A CB -0.320 18.798 19.000 0.196 0.000 0.994 100 A HN -0.265 7.556 8.150 -0.213 0.201 0.475 101 A N -1.443 121.381 122.820 0.006 0.000 2.032 101 A HA -0.304 4.030 4.320 0.023 0.000 0.221 101 A C 1.390 178.965 177.584 -0.014 0.000 1.165 101 A CA 2.482 54.521 52.037 0.004 0.000 0.645 101 A CB -0.141 18.857 19.000 -0.003 0.000 0.807 101 A HN -0.112 8.040 8.150 0.003 0.000 0.453 102 N N -3.054 115.618 118.700 -0.048 0.000 2.197 102 N HA -0.098 4.619 4.740 -0.039 0.000 0.184 102 N C -0.672 174.819 175.510 -0.032 0.000 1.030 102 N CA 2.284 55.302 53.050 -0.054 0.000 0.851 102 N CB 0.237 38.666 38.487 -0.098 0.000 1.003 102 N HN 0.029 8.335 8.380 -0.074 0.030 0.430 103 A N 0.000 122.796 122.820 -0.041 0.000 2.254 103 A HA 0.000 4.332 4.320 0.020 0.000 0.244 103 A CA 0.000 52.045 52.037 0.013 0.000 0.836 103 A CB 0.000 19.003 19.000 0.005 0.000 0.831 103 A HN 0.000 7.991 8.150 -0.089 0.106 0.486