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 1w0a_1_A DATA FIRST_RESID 3 DATA SEQUENCE LLKANKDLIS AGLKEFSVLL NQQVFNDPLV SEEDMVTVVE DWMNFYINYY DATA SEQUENCE RQQVTGEPQE RDKALQELRQ ELNTLANPFL AKYRDFLKSH EL 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 3 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 3 L C 0.000 176.862 176.870 -0.013 0.000 1.165 3 L CA 0.000 54.832 54.840 -0.014 0.000 0.813 3 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 4 L N -3.642 117.573 121.223 -0.014 0.000 2.397 4 L HA 0.337 4.670 4.340 -0.011 0.000 0.251 4 L C -0.112 176.750 176.870 -0.015 0.000 1.064 4 L CA -0.410 54.423 54.840 -0.012 0.000 0.859 4 L CB 2.441 44.495 42.059 -0.008 0.000 1.468 4 L HN -0.656 7.564 8.230 -0.016 0.000 0.411 5 K N 0.467 120.860 120.400 -0.012 0.000 2.281 5 K HA -0.310 4.000 4.320 -0.017 0.000 0.203 5 K C 1.777 178.369 176.600 -0.013 0.000 1.046 5 K CA 2.457 58.736 56.287 -0.013 0.000 0.938 5 K CB -0.757 31.737 32.500 -0.010 0.000 0.737 5 K HN 0.436 8.681 8.250 -0.010 0.000 0.458 6 A N -0.653 122.161 122.820 -0.010 0.000 1.892 6 A HA -0.321 3.998 4.320 -0.002 0.000 0.218 6 A C 1.876 179.451 177.584 -0.015 0.000 1.188 6 A CA 3.140 55.173 52.037 -0.007 0.000 0.631 6 A CB -0.808 18.190 19.000 -0.003 0.000 0.822 6 A HN 0.266 8.359 8.150 -0.009 0.051 0.447 7 N N -2.338 116.348 118.700 -0.023 0.000 2.058 7 N HA -0.305 4.411 4.740 -0.039 0.000 0.191 7 N C 2.316 177.795 175.510 -0.052 0.000 1.037 7 N CA 3.227 56.254 53.050 -0.039 0.000 0.848 7 N CB -0.138 38.325 38.487 -0.040 0.000 1.021 7 N HN -0.448 7.920 8.380 -0.021 0.000 0.422 8 K N -0.505 119.868 120.400 -0.045 0.000 2.211 8 K HA -0.331 3.950 4.320 -0.065 0.000 0.204 8 K C 2.265 178.838 176.600 -0.044 0.000 1.047 8 K CA 3.653 59.910 56.287 -0.050 0.000 0.935 8 K CB -0.485 31.992 32.500 -0.038 0.000 0.728 8 K HN -0.714 7.515 8.250 -0.036 0.000 0.452 9 D N 0.294 120.677 120.400 -0.028 0.000 2.123 9 D HA -0.197 4.436 4.640 -0.013 0.000 0.200 9 D C 2.213 178.508 176.300 -0.008 0.000 0.976 9 D CA 3.576 57.568 54.000 -0.013 0.000 0.831 9 D CB 0.211 41.011 40.800 0.000 0.000 0.974 9 D HN -0.004 8.126 8.370 -0.024 0.225 0.469 10 L N 0.752 121.966 121.223 -0.015 0.000 2.017 10 L HA -0.344 4.029 4.340 0.055 0.000 0.208 10 L C 1.246 178.079 176.870 -0.062 0.000 1.073 10 L CA 3.160 58.000 54.840 -0.000 0.000 0.745 10 L CB -0.090 41.961 42.059 -0.014 0.000 0.894 10 L HN -0.382 7.755 8.230 -0.022 0.080 0.432 11 I N -1.614 118.870 120.570 -0.144 0.000 2.142 11 I HA -0.634 3.295 4.170 -0.402 0.000 0.240 11 I C 1.450 177.482 176.117 -0.143 0.000 1.078 11 I CA 4.564 65.724 61.300 -0.232 0.000 1.343 11 I CB -0.210 37.664 38.000 -0.211 0.000 1.046 11 I HN -0.149 7.989 8.210 -0.118 0.000 0.405 12 S N -0.302 115.350 115.700 -0.080 0.000 2.402 12 S HA -0.473 3.964 4.470 -0.054 0.000 0.233 12 S C 1.563 176.155 174.600 -0.013 0.000 1.030 12 S CA 3.654 61.827 58.200 -0.045 0.000 1.003 12 S CB -0.367 62.815 63.200 -0.030 0.000 0.813 12 S HN -0.019 8.247 8.310 -0.074 0.000 0.477 13 A N -0.111 122.718 122.820 0.014 0.000 1.898 13 A HA -0.234 4.121 4.320 0.058 0.000 0.216 13 A C 1.930 179.580 177.584 0.110 0.000 1.181 13 A CA 2.794 54.874 52.037 0.071 0.000 0.620 13 A CB -0.808 18.258 19.000 0.110 0.000 0.819 13 A HN 0.142 8.077 8.150 0.001 0.215 0.442 14 G N -1.313 107.547 108.800 0.099 0.000 2.402 14 G HA2 -0.293 3.702 3.960 0.059 0.000 0.216 14 G HA3 -0.293 3.829 3.960 0.270 0.000 0.216 14 G C 1.070 175.963 174.900 -0.012 0.000 1.162 14 G CA 1.569 46.734 45.100 0.108 0.000 0.777 14 G HN -0.400 7.821 8.290 0.034 0.090 0.539 15 L N 2.211 123.403 121.223 -0.051 0.000 1.955 15 L HA -0.492 3.840 4.340 -0.014 0.000 0.213 15 L C 1.780 178.664 176.870 0.024 0.000 1.072 15 L CA 3.391 58.218 54.840 -0.023 0.000 0.755 15 L CB -0.043 41.988 42.059 -0.047 0.000 0.888 15 L HN 0.496 8.573 8.230 -0.078 0.107 0.432 16 K N -1.609 118.800 120.400 0.015 0.000 2.211 16 K HA -0.286 4.030 4.320 -0.005 0.000 0.204 16 K C 2.792 179.413 176.600 0.035 0.000 1.047 16 K CA 2.320 58.615 56.287 0.014 0.000 0.935 16 K CB -0.758 31.749 32.500 0.011 0.000 0.728 16 K HN 0.377 8.514 8.250 0.007 0.117 0.452 17 E N 0.139 120.388 120.200 0.082 0.000 2.047 17 E HA -0.249 4.149 4.350 0.079 0.000 0.191 17 E C 2.229 178.923 176.600 0.157 0.000 0.987 17 E CA 3.036 59.510 56.400 0.122 0.000 0.799 17 E CB -0.452 29.375 29.700 0.211 0.000 0.752 17 E HN -0.356 7.929 8.360 0.085 0.126 0.449 18 F N 0.651 120.581 119.950 -0.032 0.000 2.259 18 F HA -0.140 4.369 4.527 -0.029 0.000 0.298 18 F C 1.712 177.474 175.800 -0.064 0.000 1.088 18 F CA 1.234 59.208 58.000 -0.044 0.000 1.358 18 F CB 0.312 39.265 39.000 -0.079 0.000 1.040 18 F HN 0.432 8.758 8.300 0.221 0.106 0.505 19 S N 1.201 116.870 115.700 -0.052 0.000 2.345 19 S HA -0.353 3.962 4.470 -0.259 0.000 0.220 19 S C 2.101 176.599 174.600 -0.170 0.000 1.031 19 S CA 3.957 62.063 58.200 -0.158 0.000 0.996 19 S CB 0.040 63.190 63.200 -0.084 0.000 0.882 19 S HN 0.442 8.676 8.310 0.047 0.105 0.445 20 V N 2.171 122.025 119.914 -0.100 0.000 2.515 20 V HA -0.284 3.771 4.120 -0.108 0.000 0.250 20 V C 1.985 178.005 176.094 -0.122 0.000 1.058 20 V CA 3.653 65.895 62.300 -0.097 0.000 1.064 20 V CB -0.497 31.294 31.823 -0.053 0.000 0.675 20 V HN -0.119 7.930 8.190 -0.054 0.109 0.461 21 L N -0.968 120.185 121.223 -0.117 0.000 2.072 21 L HA -0.277 4.000 4.340 -0.105 0.000 0.205 21 L C 0.945 177.696 176.870 -0.199 0.000 1.079 21 L CA 3.251 58.014 54.840 -0.129 0.000 0.752 21 L CB 0.063 42.051 42.059 -0.118 0.000 0.906 21 L HN -0.512 7.655 8.230 -0.080 0.015 0.436 22 L N -3.463 117.544 121.223 -0.360 0.000 2.017 22 L HA -0.492 3.513 4.340 -0.559 0.000 0.208 22 L C 2.304 178.853 176.870 -0.536 0.000 1.073 22 L CA 3.029 57.516 54.840 -0.588 0.000 0.745 22 L CB -0.125 41.431 42.059 -0.838 0.000 0.894 22 L HN 0.148 8.036 8.230 -0.374 0.118 0.432 23 N N -1.612 116.860 118.700 -0.380 0.000 2.381 23 N HA -0.256 4.277 4.740 -0.344 0.000 0.182 23 N C 1.449 176.806 175.510 -0.254 0.000 1.025 23 N CA 2.119 54.988 53.050 -0.302 0.000 0.888 23 N CB -0.129 38.230 38.487 -0.213 0.000 0.965 23 N HN -0.070 8.108 8.380 -0.337 0.000 0.438 24 Q N -2.116 117.552 119.800 -0.219 0.000 2.482 24 Q HA -0.068 4.185 4.340 -0.144 0.000 0.209 24 Q C -0.767 175.120 176.000 -0.189 0.000 0.961 24 Q CA 0.454 56.160 55.803 -0.161 0.000 0.945 24 Q CB 0.079 28.754 28.738 -0.105 0.000 1.012 24 Q HN -0.412 7.567 8.270 -0.223 0.157 0.515 25 Q N 0.547 120.172 119.800 -0.291 0.000 2.361 25 Q HA 0.036 4.210 4.340 -0.277 0.000 0.250 25 Q C -0.605 175.036 176.000 -0.598 0.000 1.023 25 Q CA -0.418 55.142 55.803 -0.406 0.000 0.915 25 Q CB -0.130 28.364 28.738 -0.406 0.000 1.238 25 Q HN -0.571 7.303 8.270 -0.343 0.191 0.451 26 V N 1.726 121.360 119.914 -0.467 0.000 2.284 26 V HA 0.279 4.143 4.120 -0.426 0.000 0.274 26 V C -1.161 174.742 176.094 -0.318 0.000 1.023 26 V CA -2.035 60.038 62.300 -0.379 0.000 0.808 26 V CB -0.315 31.401 31.823 -0.178 0.000 1.035 26 V HN -0.046 7.948 8.190 -0.325 0.000 0.445 27 F N 7.198 127.049 119.950 -0.166 0.000 2.462 27 F HA -0.046 4.435 4.527 -0.076 0.000 0.360 27 F C -0.033 175.671 175.800 -0.160 0.000 1.134 27 F CA -0.088 57.753 58.000 -0.266 0.000 1.148 27 F CB -1.087 37.413 39.000 -0.834 0.000 1.147 27 F HN 0.116 8.005 8.300 -0.686 0.000 0.550 28 N N 4.307 123.130 118.700 0.205 0.000 2.073 28 N HA -0.244 4.592 4.740 0.160 0.000 0.190 28 N C -0.766 174.970 175.510 0.377 0.000 1.075 28 N CA 1.699 54.877 53.050 0.213 0.000 0.866 28 N CB 0.837 39.412 38.487 0.147 0.000 1.051 28 N HN -0.046 8.462 8.380 0.213 0.000 0.437 29 D N -3.443 117.148 120.400 0.319 0.000 2.467 29 D HA 0.297 5.082 4.640 0.242 0.000 0.245 29 D C -0.936 175.399 176.300 0.058 0.000 1.038 29 D CA -0.968 53.146 54.000 0.189 0.000 1.038 29 D CB 1.616 42.434 40.800 0.030 0.000 1.278 29 D HN -0.458 8.053 8.370 0.236 0.000 0.564 30 P HA -0.327 2.880 4.420 -2.021 0.000 0.223 30 P C 0.008 177.224 177.300 -0.140 0.000 1.153 30 P CA 1.566 64.113 63.100 -0.921 0.000 0.832 30 P CB -0.157 31.112 31.700 -0.718 0.000 0.762 31 L N -4.808 116.439 121.223 0.040 0.000 5.460 31 L HA -0.540 3.857 4.340 0.096 0.000 0.053 31 L C -0.063 176.882 176.870 0.124 0.000 1.851 31 L CA 1.361 56.283 54.840 0.137 0.000 1.968 31 L CB -1.682 40.541 42.059 0.272 0.000 2.385 31 L HN -0.347 7.753 8.230 0.031 0.149 0.852 32 V N -1.458 118.562 119.914 0.177 0.000 3.139 32 V HA -0.071 4.108 4.120 0.098 0.000 0.307 32 V C 0.697 176.874 176.094 0.139 0.000 1.095 32 V CA 0.175 62.564 62.300 0.147 0.000 1.160 32 V CB 0.904 32.826 31.823 0.165 0.000 1.003 32 V HN -0.176 8.148 8.190 0.222 0.000 0.489 33 S N 4.295 120.047 115.700 0.085 0.000 2.624 33 S HA 0.034 4.508 4.470 0.006 0.000 0.263 33 S C 0.898 175.545 174.600 0.078 0.000 1.287 33 S CA -0.181 58.043 58.200 0.041 0.000 0.990 33 S CB 0.869 64.078 63.200 0.015 0.000 0.950 33 S HN 0.134 8.487 8.310 0.072 0.000 0.561 34 E N 1.518 121.722 120.200 0.007 0.000 2.274 34 E HA -0.270 4.253 4.350 0.288 0.000 0.194 34 E C 1.599 178.237 176.600 0.063 0.000 0.996 34 E CA 2.843 59.284 56.400 0.069 0.000 0.840 34 E CB -0.048 29.622 29.700 -0.050 0.000 0.772 34 E HN 0.583 8.913 8.360 -0.051 0.000 0.491 35 E N -1.049 119.164 120.200 0.022 0.000 2.150 35 E HA -0.279 4.068 4.350 -0.005 0.000 0.193 35 E C 1.904 178.500 176.600 -0.007 0.000 0.985 35 E CA 3.216 59.617 56.400 0.002 0.000 0.814 35 E CB -0.107 29.590 29.700 -0.005 0.000 0.752 35 E HN -0.556 7.775 8.360 0.013 0.037 0.466 36 D N -0.069 120.338 120.400 0.012 0.000 2.120 36 D HA -0.168 4.450 4.640 -0.036 0.000 0.202 36 D C 1.986 178.252 176.300 -0.057 0.000 0.972 36 D CA 3.180 57.172 54.000 -0.014 0.000 0.837 36 D CB 0.231 41.042 40.800 0.019 0.000 0.989 36 D HN -0.732 7.647 8.370 0.038 0.014 0.469 37 M N 0.483 120.075 119.600 -0.013 0.000 2.067 37 M HA -0.323 4.052 4.480 -0.176 0.000 0.260 37 M C 1.822 178.016 176.300 -0.177 0.000 1.069 37 M CA 3.438 58.661 55.300 -0.129 0.000 1.117 37 M CB -0.106 32.374 32.600 -0.200 0.000 1.334 37 M HN -0.790 7.548 8.290 0.080 0.000 0.407 38 V N -1.515 118.351 119.914 -0.080 0.000 2.287 38 V HA -0.508 3.560 4.120 -0.086 0.000 0.248 38 V C 1.847 177.879 176.094 -0.104 0.000 1.053 38 V CA 4.398 66.653 62.300 -0.075 0.000 1.027 38 V CB -0.915 30.895 31.823 -0.023 0.000 0.646 38 V HN 0.581 8.656 8.190 -0.004 0.112 0.447 39 T N 1.774 116.264 114.554 -0.107 0.000 2.788 39 T HA -0.345 3.951 4.350 -0.090 0.000 0.268 39 T C 1.921 176.489 174.700 -0.221 0.000 1.044 39 T CA 4.993 67.020 62.100 -0.122 0.000 1.139 39 T CB -0.482 68.329 68.868 -0.095 0.000 0.867 39 T HN -0.462 7.728 8.240 -0.083 0.000 0.454 40 V N 1.402 121.112 119.914 -0.339 0.000 2.427 40 V HA -0.347 3.383 4.120 -0.650 0.000 0.248 40 V C 1.725 177.318 176.094 -0.835 0.000 1.051 40 V CA 3.914 65.798 62.300 -0.693 0.000 1.048 40 V CB -1.121 30.214 31.823 -0.813 0.000 0.666 40 V HN -0.057 7.866 8.190 -0.274 0.102 0.456 41 V N 0.762 120.426 119.914 -0.417 0.000 2.295 41 V HA -0.536 3.662 4.120 0.131 0.000 0.246 41 V C 2.266 178.378 176.094 0.030 0.000 1.049 41 V CA 4.525 66.786 62.300 -0.065 0.000 1.024 41 V CB -1.300 30.530 31.823 0.010 0.000 0.648 41 V HN 0.416 8.319 8.190 -0.338 0.083 0.447 42 E N -0.335 119.844 120.200 -0.034 0.000 2.038 42 E HA -0.420 3.960 4.350 0.049 0.000 0.195 42 E C 2.348 178.964 176.600 0.026 0.000 1.000 42 E CA 3.839 60.244 56.400 0.009 0.000 0.803 42 E CB -0.406 29.286 29.700 -0.014 0.000 0.750 42 E HN 0.015 8.325 8.360 -0.084 0.000 0.448 43 D N -0.500 119.875 120.400 -0.041 0.000 2.104 43 D HA -0.277 4.380 4.640 0.029 0.000 0.194 43 D C 2.409 178.813 176.300 0.174 0.000 0.994 43 D CA 3.704 57.708 54.000 0.006 0.000 0.830 43 D CB 0.086 40.832 40.800 -0.090 0.000 0.959 43 D HN -0.413 7.886 8.370 -0.120 0.000 0.452 44 W N -0.983 120.367 121.300 0.083 0.000 2.335 44 W HA -0.307 4.502 4.660 0.249 0.000 0.311 44 W C 2.627 179.093 176.519 -0.089 0.000 1.213 44 W CA 2.781 60.181 57.345 0.093 0.000 1.274 44 W CB -0.729 28.823 29.460 0.153 0.000 1.148 44 W HN -0.287 7.898 8.180 0.008 0.000 0.498 45 M N -1.920 117.834 119.600 0.257 0.000 2.213 45 M HA -0.525 4.127 4.480 0.286 0.000 0.263 45 M C 2.171 178.521 176.300 0.084 0.000 1.062 45 M CA 4.123 59.528 55.300 0.174 0.000 1.105 45 M CB -0.350 32.325 32.600 0.126 0.000 1.385 45 M HN -0.093 8.368 8.290 0.285 0.000 0.417 46 N N 0.101 118.851 118.700 0.082 0.000 2.216 46 N HA -0.248 4.527 4.740 0.059 0.000 0.183 46 N C 2.163 177.711 175.510 0.063 0.000 1.017 46 N CA 4.018 57.109 53.050 0.068 0.000 0.861 46 N CB 0.507 39.037 38.487 0.071 0.000 0.986 46 N HN -0.228 8.107 8.380 0.111 0.111 0.428 47 F N 1.944 121.863 119.950 -0.052 0.000 2.206 47 F HA -0.248 4.236 4.527 -0.073 0.000 0.298 47 F C 1.417 177.149 175.800 -0.113 0.000 1.090 47 F CA 2.907 60.827 58.000 -0.132 0.000 1.323 47 F CB -0.649 38.200 39.000 -0.251 0.000 1.028 47 F HN -0.136 8.164 8.300 0.156 0.093 0.492 48 Y N -0.463 119.268 120.300 -0.948 0.000 2.145 48 Y HA -0.412 3.263 4.550 -1.459 0.000 0.286 48 Y C 2.262 178.006 175.900 -0.261 0.000 1.145 48 Y CA 3.701 61.261 58.100 -0.899 0.000 1.148 48 Y CB -0.671 37.486 38.460 -0.504 0.000 0.981 48 Y HN -0.265 7.472 8.280 -0.905 0.000 0.507 49 I N -0.126 120.488 120.570 0.073 0.000 2.163 49 I HA -0.624 3.638 4.170 0.154 0.000 0.243 49 I C 1.326 177.493 176.117 0.083 0.000 1.085 49 I CA 4.243 65.605 61.300 0.103 0.000 1.347 49 I CB -0.121 37.922 38.000 0.073 0.000 1.044 49 I HN 0.029 8.266 8.210 0.046 0.000 0.408 50 N N -1.051 117.690 118.700 0.068 0.000 2.216 50 N HA -0.297 4.487 4.740 0.074 0.000 0.183 50 N C 2.215 177.797 175.510 0.120 0.000 1.017 50 N CA 3.657 56.759 53.050 0.087 0.000 0.861 50 N CB -0.059 38.483 38.487 0.091 0.000 0.986 50 N HN -0.390 8.023 8.380 0.056 0.000 0.428 51 Y N 1.583 121.846 120.300 -0.061 0.000 2.220 51 Y HA -0.380 4.163 4.550 -0.011 0.000 0.291 51 Y C 1.410 177.258 175.900 -0.087 0.000 1.129 51 Y CA 2.852 60.897 58.100 -0.092 0.000 1.161 51 Y CB 0.189 38.569 38.460 -0.133 0.000 0.997 51 Y HN 0.135 8.377 8.280 0.125 0.113 0.522 52 Y N -4.116 116.106 120.300 -0.129 0.000 2.263 52 Y HA -0.257 4.043 4.550 -0.418 0.000 0.292 52 Y C 2.897 178.722 175.900 -0.125 0.000 1.130 52 Y CA 2.449 60.410 58.100 -0.232 0.000 1.179 52 Y CB -0.486 37.881 38.460 -0.154 0.000 0.998 52 Y HN 0.328 8.378 8.280 -0.191 0.116 0.532 53 R N -1.701 118.856 120.500 0.095 0.000 2.170 53 R HA -0.343 4.027 4.340 0.050 0.000 0.242 53 R C 0.475 176.795 176.300 0.033 0.000 1.145 53 R CA 3.255 59.389 56.100 0.056 0.000 0.984 53 R CB -0.264 30.069 30.300 0.055 0.000 0.869 53 R HN -0.443 7.891 8.270 0.108 0.000 0.455 54 Q N -5.960 113.855 119.800 0.026 0.000 2.246 54 Q HA 0.062 4.416 4.340 0.024 0.000 0.222 54 Q C 0.092 176.090 176.000 -0.003 0.000 0.851 54 Q CA 0.296 56.113 55.803 0.024 0.000 0.945 54 Q CB 0.469 29.239 28.738 0.053 0.000 1.122 54 Q HN -0.667 7.475 8.270 0.023 0.142 0.508 55 Q N 0.288 120.054 119.800 -0.057 0.000 2.465 55 Q HA 0.068 4.380 4.340 -0.047 0.000 0.361 55 Q C -1.819 174.156 176.000 -0.042 0.000 0.957 55 Q CA -0.567 55.181 55.803 -0.092 0.000 1.065 55 Q CB 0.139 28.683 28.738 -0.324 0.000 1.274 55 Q HN -0.532 7.545 8.270 -0.060 0.157 0.421 56 V N -2.600 117.302 119.914 -0.019 0.000 3.141 56 V HA 0.308 4.413 4.120 -0.024 0.000 0.312 56 V C -0.594 175.494 176.094 -0.010 0.000 1.157 56 V CA -2.733 59.556 62.300 -0.018 0.000 1.041 56 V CB 3.290 35.101 31.823 -0.019 0.000 1.071 56 V HN -0.572 7.538 8.190 -0.011 0.073 0.441 57 T N 0.148 114.695 114.554 -0.012 0.000 2.838 57 T HA 0.267 4.615 4.350 -0.003 0.000 0.292 57 T C -0.621 174.074 174.700 -0.009 0.000 1.113 57 T CA -1.574 60.522 62.100 -0.007 0.000 1.008 57 T CB 2.738 71.603 68.868 -0.004 0.000 1.259 57 T HN 0.089 8.318 8.240 -0.018 0.000 0.520 58 G N 0.350 109.147 108.800 -0.006 0.000 2.545 58 G HA2 -0.149 3.805 3.960 -0.010 0.000 0.216 58 G HA3 -0.149 3.808 3.960 -0.006 0.000 0.216 58 G C -1.079 173.817 174.900 -0.007 0.000 1.314 58 G CA -0.485 44.610 45.100 -0.007 0.000 0.906 58 G HN 0.034 8.322 8.290 -0.004 0.000 0.563 59 E N 1.737 121.932 120.200 -0.008 0.000 2.374 59 E HA 0.230 4.577 4.350 -0.005 0.000 0.260 59 E C -0.476 176.119 176.600 -0.008 0.000 1.101 59 E CA -2.115 54.281 56.400 -0.007 0.000 0.907 59 E CB -0.611 29.084 29.700 -0.007 0.000 1.014 59 E HN 0.234 8.589 8.360 -0.009 0.000 0.427 60 P HA -0.217 4.200 4.420 -0.005 0.000 0.222 60 P C 1.076 178.371 177.300 -0.008 0.000 1.147 60 P CA 2.239 65.336 63.100 -0.005 0.000 0.790 60 P CB 0.290 31.988 31.700 -0.003 0.000 0.780 61 Q N -2.545 117.250 119.800 -0.009 0.000 2.119 61 Q HA -0.230 4.103 4.340 -0.010 0.000 0.201 61 Q C 2.571 178.562 176.000 -0.017 0.000 0.972 61 Q CA 3.760 59.556 55.803 -0.012 0.000 0.847 61 Q CB -0.781 27.951 28.738 -0.011 0.000 0.903 61 Q HN 0.468 8.690 8.270 -0.008 0.044 0.433 62 E N 0.010 120.199 120.200 -0.018 0.000 2.051 62 E HA -0.298 4.036 4.350 -0.027 0.000 0.192 62 E C 2.394 178.976 176.600 -0.031 0.000 0.991 62 E CA 2.996 59.381 56.400 -0.025 0.000 0.799 62 E CB -0.259 29.426 29.700 -0.024 0.000 0.748 62 E HN -0.567 7.689 8.360 -0.015 0.095 0.449 63 R N -1.298 119.187 120.500 -0.024 0.000 2.070 63 R HA -0.359 3.961 4.340 -0.034 0.000 0.233 63 R C 2.460 178.745 176.300 -0.025 0.000 1.137 63 R CA 3.853 59.938 56.100 -0.025 0.000 0.945 63 R CB -0.343 29.949 30.300 -0.012 0.000 0.845 63 R HN -0.741 7.518 8.270 -0.019 0.000 0.430 64 D N -0.873 119.517 120.400 -0.018 0.000 2.123 64 D HA -0.303 4.330 4.640 -0.012 0.000 0.196 64 D C 2.076 178.361 176.300 -0.024 0.000 0.992 64 D CA 3.776 57.766 54.000 -0.016 0.000 0.833 64 D CB -0.081 40.712 40.800 -0.011 0.000 0.954 64 D HN -0.301 8.060 8.370 -0.015 0.000 0.455 65 K N -0.214 120.168 120.400 -0.029 0.000 2.025 65 K HA -0.347 4.111 4.320 -0.030 -0.156 0.207 65 K C 1.833 178.402 176.600 -0.051 0.000 1.049 65 K CA 3.163 59.429 56.287 -0.035 0.000 0.933 65 K CB 0.019 32.499 32.500 -0.034 0.000 0.714 65 K HN -0.306 7.928 8.250 -0.027 0.000 0.438 66 A N 0.094 122.875 122.820 -0.064 0.000 1.908 66 A HA -0.306 3.948 4.320 -0.109 0.000 0.218 66 A C 2.229 179.749 177.584 -0.107 0.000 1.181 66 A CA 3.172 55.148 52.037 -0.101 0.000 0.627 66 A CB -0.668 18.262 19.000 -0.116 0.000 0.818 66 A HN -0.075 8.042 8.150 -0.056 0.000 0.445 67 L N -1.843 119.339 121.223 -0.068 0.000 2.046 67 L HA -0.388 3.922 4.340 -0.050 0.000 0.208 67 L C 2.422 179.267 176.870 -0.041 0.000 1.077 67 L CA 3.337 58.150 54.840 -0.044 0.000 0.747 67 L CB -0.683 41.368 42.059 -0.013 0.000 0.896 67 L HN 0.470 8.555 8.230 -0.053 0.113 0.432 68 Q N -1.369 118.409 119.800 -0.037 0.000 2.083 68 Q HA -0.346 3.982 4.340 -0.019 0.000 0.198 68 Q C 2.467 178.443 176.000 -0.040 0.000 0.969 68 Q CA 2.932 58.718 55.803 -0.028 0.000 0.838 68 Q CB -0.566 28.160 28.738 -0.021 0.000 0.900 68 Q HN -0.069 8.099 8.270 -0.037 0.080 0.436 69 E N 0.776 120.943 120.200 -0.055 0.000 2.110 69 E HA -0.297 4.025 4.350 -0.045 0.000 0.193 69 E C 2.617 179.167 176.600 -0.082 0.000 0.988 69 E CA 3.410 59.773 56.400 -0.062 0.000 0.804 69 E CB -0.166 29.491 29.700 -0.071 0.000 0.745 69 E HN 0.300 8.517 8.360 -0.057 0.109 0.458 70 L N -0.291 120.861 121.223 -0.119 0.000 2.027 70 L HA -0.281 3.953 4.340 -0.177 0.000 0.206 70 L C 1.664 178.473 176.870 -0.102 0.000 1.074 70 L CA 3.228 57.970 54.840 -0.163 0.000 0.745 70 L CB -0.293 41.607 42.059 -0.265 0.000 0.898 70 L HN 0.341 8.383 8.230 -0.120 0.116 0.433 71 R N -1.553 118.911 120.500 -0.061 0.000 2.105 71 R HA -0.419 3.909 4.340 -0.020 0.000 0.239 71 R C 2.397 178.692 176.300 -0.009 0.000 1.135 71 R CA 3.174 59.260 56.100 -0.023 0.000 0.967 71 R CB -0.754 29.543 30.300 -0.005 0.000 0.861 71 R HN -0.384 7.849 8.270 -0.062 0.000 0.442 72 Q N -1.142 118.649 119.800 -0.015 0.000 2.123 72 Q HA -0.244 4.103 4.340 0.012 0.000 0.199 72 Q C 2.211 178.216 176.000 0.009 0.000 0.966 72 Q CA 3.554 59.357 55.803 -0.000 0.000 0.845 72 Q CB -0.155 28.578 28.738 -0.007 0.000 0.907 72 Q HN 0.070 8.224 8.270 -0.029 0.099 0.439 73 E N 1.125 121.319 120.200 -0.010 0.000 2.051 73 E HA -0.279 4.081 4.350 0.016 0.000 0.192 73 E C 2.671 179.307 176.600 0.061 0.000 0.991 73 E CA 3.445 59.849 56.400 0.007 0.000 0.799 73 E CB -0.194 29.486 29.700 -0.033 0.000 0.748 73 E HN -0.340 7.909 8.360 -0.035 0.090 0.449 74 L N -1.250 119.994 121.223 0.035 0.000 2.056 74 L HA -0.456 4.015 4.340 0.217 0.000 0.207 74 L C 2.190 179.148 176.870 0.146 0.000 1.078 74 L CA 3.698 58.594 54.840 0.092 0.000 0.749 74 L CB -0.530 41.501 42.059 -0.046 0.000 0.901 74 L HN 0.395 8.613 8.230 -0.020 0.000 0.433 75 N N -1.333 117.420 118.700 0.088 0.000 2.094 75 N HA -0.285 4.516 4.740 0.101 0.000 0.191 75 N C 2.526 178.100 175.510 0.106 0.000 1.023 75 N CA 3.424 56.528 53.050 0.090 0.000 0.857 75 N CB -0.148 38.373 38.487 0.057 0.000 1.013 75 N HN 0.174 8.479 8.380 0.052 0.107 0.426 76 T N 0.349 114.960 114.554 0.096 0.000 2.814 76 T HA -0.185 4.216 4.350 0.085 0.000 0.254 76 T C 2.164 176.938 174.700 0.124 0.000 1.037 76 T CA 2.955 65.110 62.100 0.091 0.000 1.143 76 T CB -0.091 68.814 68.868 0.061 0.000 0.866 76 T HN -0.341 7.938 8.240 0.081 0.009 0.431 77 L N 1.158 122.472 121.223 0.151 0.000 2.021 77 L HA -0.392 4.005 4.340 0.094 0.000 0.215 77 L C 1.816 178.827 176.870 0.236 0.000 1.074 77 L CA 2.955 57.901 54.840 0.176 0.000 0.760 77 L CB -0.487 41.740 42.059 0.280 0.000 0.889 77 L HN 0.283 8.490 8.230 0.139 0.107 0.433 78 A N -3.932 119.100 122.820 0.353 0.000 2.016 78 A HA -0.239 4.392 4.320 0.518 0.000 0.217 78 A C 1.156 178.915 177.584 0.293 0.000 1.162 78 A CA 2.619 54.902 52.037 0.410 0.000 0.662 78 A CB -0.565 18.686 19.000 0.419 0.000 0.812 78 A HN 0.504 8.740 8.150 0.341 0.118 0.450 79 N N -1.164 117.659 118.700 0.206 0.000 2.061 79 N HA -0.188 4.639 4.740 0.145 0.000 0.193 79 N C -0.758 174.854 175.510 0.170 0.000 1.030 79 N CA 4.656 57.801 53.050 0.157 0.000 0.856 79 N CB -1.757 36.798 38.487 0.114 0.000 1.023 79 N HN -0.522 7.837 8.380 0.192 0.136 0.424 80 P HA -0.058 4.447 4.420 0.143 0.000 0.225 80 P C 0.710 178.171 177.300 0.267 0.000 1.156 80 P CA 1.954 65.154 63.100 0.166 0.000 0.787 80 P CB -0.353 31.410 31.700 0.105 0.000 0.802 81 F N 1.110 121.124 119.950 0.106 0.000 2.118 81 F HA -0.149 4.456 4.527 0.129 0.000 0.293 81 F C 1.244 177.164 175.800 0.199 0.000 1.102 81 F CA 1.144 59.225 58.000 0.135 0.000 1.247 81 F CB 0.051 39.118 39.000 0.111 0.000 1.017 81 F HN -0.810 7.560 8.300 0.377 0.157 0.475 82 L N -2.327 119.038 121.223 0.238 0.000 2.141 82 L HA -0.323 4.048 4.340 0.052 0.000 0.209 82 L C 2.334 179.312 176.870 0.180 0.000 1.094 82 L CA 2.726 57.640 54.840 0.124 0.000 0.763 82 L CB -0.723 41.387 42.059 0.084 0.000 0.908 82 L HN 0.081 8.475 8.230 0.275 0.000 0.437 83 A N -0.383 122.549 122.820 0.186 0.000 1.841 83 A HA -0.357 4.028 4.320 0.109 0.000 0.214 83 A C 1.210 178.902 177.584 0.180 0.000 1.195 83 A CA 3.487 55.614 52.037 0.149 0.000 0.611 83 A CB -0.660 18.416 19.000 0.128 0.000 0.835 83 A HN -0.244 8.009 8.150 0.203 0.018 0.443 84 K N -1.797 118.752 120.400 0.247 0.000 2.152 84 K HA -0.345 4.103 4.320 0.213 0.000 0.206 84 K C 2.220 179.035 176.600 0.359 0.000 1.048 84 K CA 2.732 59.187 56.287 0.280 0.000 0.933 84 K CB -0.501 32.181 32.500 0.304 0.000 0.721 84 K HN -0.448 7.961 8.250 0.265 0.000 0.447 85 Y N 1.606 122.020 120.300 0.190 0.000 2.153 85 Y HA -0.298 4.262 4.550 0.017 0.000 0.289 85 Y C 1.762 177.680 175.900 0.031 0.000 1.127 85 Y CA 1.686 59.810 58.100 0.041 0.000 1.131 85 Y CB 0.149 38.532 38.460 -0.130 0.000 0.995 85 Y HN -0.266 8.160 8.280 0.436 0.116 0.505 86 R N -1.908 118.603 120.500 0.018 0.000 2.117 86 R HA -0.486 3.725 4.340 -0.216 0.000 0.243 86 R C 2.468 178.705 176.300 -0.104 0.000 1.143 86 R CA 4.044 60.085 56.100 -0.098 0.000 0.968 86 R CB -0.612 29.672 30.300 -0.027 0.000 0.863 86 R HN 0.272 8.509 8.270 0.136 0.115 0.444 87 D N -0.949 119.449 120.400 -0.003 0.000 2.117 87 D HA -0.214 4.395 4.640 -0.052 0.000 0.198 87 D C 2.124 178.403 176.300 -0.036 0.000 0.982 87 D CA 4.064 58.061 54.000 -0.006 0.000 0.828 87 D CB -0.046 40.793 40.800 0.065 0.000 0.967 87 D HN -0.141 8.255 8.370 0.066 0.013 0.464 88 F N 0.452 120.336 119.950 -0.110 0.000 2.171 88 F HA -0.311 4.203 4.527 -0.022 0.000 0.300 88 F C 0.513 176.074 175.800 -0.398 0.000 1.090 88 F CA 2.845 60.784 58.000 -0.101 0.000 1.293 88 F CB 0.259 39.286 39.000 0.045 0.000 1.013 88 F HN -0.485 7.853 8.300 0.213 0.089 0.486 89 L N -3.118 117.749 121.223 -0.594 0.000 2.068 89 L HA -0.382 3.042 4.340 -1.527 0.000 0.204 89 L C 1.058 177.395 176.870 -0.889 0.000 1.076 89 L CA 2.182 56.466 54.840 -0.925 0.000 0.753 89 L CB 0.528 42.273 42.059 -0.523 0.000 0.910 89 L HN -0.053 7.879 8.230 -0.333 0.098 0.439 90 K N -4.881 115.222 120.400 -0.493 0.000 2.209 90 K HA -0.312 3.830 4.320 -0.297 0.000 0.204 90 K C 2.009 178.403 176.600 -0.343 0.000 1.048 90 K CA 2.149 58.236 56.287 -0.333 0.000 0.940 90 K CB 0.109 32.491 32.500 -0.197 0.000 0.729 90 K HN -0.211 7.808 8.250 -0.386 0.000 0.451 91 S N 0.808 116.259 115.700 -0.414 0.000 2.361 91 S HA -0.229 4.133 4.470 -0.180 0.000 0.214 91 S C 1.726 176.154 174.600 -0.287 0.000 1.034 91 S CA 2.261 60.286 58.200 -0.290 0.000 1.025 91 S CB 0.263 63.331 63.200 -0.220 0.000 0.996 91 S HN -0.263 7.733 8.310 -0.474 0.030 0.422 92 H N 1.744 120.659 119.070 -0.257 0.000 4.160 92 H HA 0.002 4.462 4.556 -0.161 0.000 0.191 92 H C -0.898 174.323 175.328 -0.177 0.000 1.546 92 H CA -0.039 55.873 56.048 -0.226 0.000 1.415 92 H CB -1.944 27.624 29.762 -0.322 0.000 1.703 92 H HN -0.415 7.367 8.280 -0.830 0.000 0.771 93 E N 3.173 123.321 120.200 -0.088 0.000 3.018 93 E HA -0.055 4.277 4.350 -0.030 0.000 0.293 93 E C -0.553 176.026 176.600 -0.034 0.000 0.886 93 E CA -0.457 55.905 56.400 -0.064 0.000 1.132 93 E CB 1.723 31.359 29.700 -0.106 0.000 2.610 93 E HN 0.116 8.341 8.360 -0.109 0.070 0.572 94 L N 0.000 121.198 121.223 -0.041 0.000 2.949 94 L HA 0.000 4.322 4.340 -0.030 0.000 0.249 94 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 94 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 94 L HN 0.000 8.197 8.230 -0.055 0.000 0.502