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 1fbr_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEKcFDHAAG TSYVVGETWE KPYQGWMMVD cTcLGEGSGR ITcTSRNRcN DATA SEQUENCE DQDTRTSYRI GDTWSKKDNR GNLLQcIcTG NGRGEWKcER HTS 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 4.324 4.320 0.006 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 E N 2.265 122.474 120.200 0.015 0.000 2.265 2 E HA -0.080 4.282 4.350 0.021 0.000 0.272 2 E C -0.841 175.773 176.600 0.024 0.000 1.067 2 E CA -0.100 56.314 56.400 0.023 0.000 0.900 2 E CB 0.869 30.587 29.700 0.031 0.000 1.017 2 E HN 0.242 8.613 8.360 0.017 0.000 0.431 3 K N 3.724 124.135 120.400 0.019 0.000 2.098 3 K HA 0.019 4.317 4.320 -0.037 0.000 0.257 3 K C -1.421 175.201 176.600 0.036 0.000 0.999 3 K CA -0.255 56.026 56.287 -0.010 0.000 0.924 3 K CB 1.457 33.938 32.500 -0.033 0.000 1.028 3 K HN 0.049 8.315 8.250 0.026 0.000 0.466 4 c N 0.680 119.289 118.600 0.016 0.000 2.878 4 c HA 0.185 4.835 4.570 0.134 0.000 0.313 4 c C -0.566 173.599 174.090 0.126 0.000 1.397 4 c CA -1.127 55.270 56.329 0.114 0.000 1.636 4 c CB -2.343 40.282 42.510 0.191 0.000 2.075 4 c HN -0.059 8.115 8.230 -0.067 0.016 0.518 5 F N 2.688 122.636 119.950 -0.002 0.000 2.604 5 F HA -0.247 4.407 4.527 -0.107 -0.192 0.393 5 F C 0.865 176.728 175.800 0.104 0.000 1.043 5 F CA 1.017 59.002 58.000 -0.025 0.000 1.227 5 F CB 0.487 39.431 39.000 -0.093 0.000 1.016 5 F HN -0.424 8.023 8.300 0.244 0.000 0.556 6 D N 5.053 125.658 120.400 0.342 0.000 2.340 6 D HA -0.113 4.730 4.640 0.338 0.000 0.220 6 D C 0.002 176.549 176.300 0.411 0.000 1.039 6 D CA -0.643 53.579 54.000 0.371 0.000 0.866 6 D CB 1.093 42.134 40.800 0.402 0.000 0.913 6 D HN -0.123 8.369 8.370 0.202 0.000 0.523 7 H N -1.596 117.684 119.070 0.349 0.000 1.470 7 H HA -0.526 4.161 4.556 0.218 0.000 0.090 7 H C 0.736 176.167 175.328 0.171 0.000 0.576 7 H CA 2.015 58.197 56.048 0.222 0.000 1.899 7 H CB -0.751 29.087 29.762 0.127 0.000 2.255 7 H HN -0.015 8.572 8.280 0.648 0.082 0.961 8 A N -0.927 122.029 122.820 0.227 0.000 2.093 8 A HA -0.236 4.097 4.320 0.021 0.000 0.222 8 A C 0.108 177.783 177.584 0.152 0.000 1.162 8 A CA 1.912 54.011 52.037 0.103 0.000 0.655 8 A CB -0.267 18.781 19.000 0.079 0.000 0.805 8 A HN 0.127 8.409 8.150 0.238 0.011 0.461 9 A N -3.852 119.098 122.820 0.217 0.000 1.997 9 A HA 0.028 4.441 4.320 0.156 0.000 0.212 9 A C 0.470 178.162 177.584 0.179 0.000 1.178 9 A CA 0.566 52.720 52.037 0.194 0.000 0.698 9 A CB 0.885 20.035 19.000 0.249 0.000 0.842 9 A HN -0.783 7.361 8.150 0.271 0.168 0.458 10 G N -2.503 106.460 108.800 0.271 0.000 2.143 10 G HA2 -0.257 4.028 3.960 0.541 0.000 0.248 10 G HA3 -0.257 3.843 3.960 0.234 0.000 0.248 10 G C -1.324 173.669 174.900 0.155 0.000 0.991 10 G CA 0.670 45.972 45.100 0.338 0.000 0.689 10 G HN -0.450 7.943 8.290 0.350 0.107 0.522 11 T N -1.645 112.799 114.554 -0.183 0.000 2.863 11 T HA 0.264 4.218 4.350 -0.659 0.000 0.285 11 T C -1.121 172.629 174.700 -1.583 0.000 1.009 11 T CA -2.158 59.496 62.100 -0.744 0.000 0.989 11 T CB 2.557 71.106 68.868 -0.532 0.000 1.004 11 T HN -0.575 7.609 8.240 -0.018 0.045 0.455 12 S N 2.761 117.351 115.700 -1.849 0.000 2.713 12 S HA 0.156 3.682 4.470 -1.574 0.000 0.283 12 S C -1.387 172.081 174.600 -1.887 0.000 1.161 12 S CA -0.946 56.217 58.200 -1.730 0.000 0.999 12 S CB 1.952 64.440 63.200 -1.187 0.000 1.039 12 S HN 0.264 7.740 8.310 -1.391 0.000 0.548 13 Y N -2.203 117.701 120.300 -0.659 0.000 2.379 13 Y HA 0.006 4.281 4.550 -0.459 0.000 0.342 13 Y C -1.054 174.694 175.900 -0.252 0.000 1.126 13 Y CA -1.515 56.250 58.100 -0.558 0.000 1.310 13 Y CB 0.864 38.657 38.460 -1.111 0.000 1.115 13 Y HN -0.034 8.010 8.280 -0.535 -0.085 0.505 14 V N 2.105 121.966 119.914 -0.088 0.000 2.872 14 V HA -0.358 3.844 4.120 -0.033 -0.102 0.302 14 V C 0.660 176.784 176.094 0.050 0.000 1.166 14 V CA 0.921 63.208 62.300 -0.022 0.000 1.298 14 V CB 0.173 31.980 31.823 -0.026 0.000 0.894 14 V HN 0.188 8.283 8.190 -0.159 0.000 0.509 15 V N 5.297 125.241 119.914 0.051 0.000 2.975 15 V HA -0.538 3.641 4.120 0.099 0.000 0.300 15 V C 0.969 177.112 176.094 0.082 0.000 1.186 15 V CA 2.069 64.414 62.300 0.074 0.000 1.311 15 V CB 0.605 32.458 31.823 0.050 0.000 0.917 15 V HN -0.373 7.836 8.190 0.031 0.000 0.512 16 G N 5.726 114.584 108.800 0.097 0.000 2.225 16 G HA2 -0.432 3.573 3.960 0.074 0.000 0.264 16 G HA3 -0.432 3.566 3.960 0.063 0.000 0.264 16 G C -1.194 173.777 174.900 0.120 0.000 1.060 16 G CA -0.222 44.929 45.100 0.085 0.000 0.833 16 G HN 0.074 8.426 8.290 0.104 0.000 0.498 17 E N -1.209 119.113 120.200 0.203 0.000 2.316 17 E HA 0.503 4.974 4.350 0.202 0.000 0.258 17 E C -1.692 175.136 176.600 0.380 0.000 0.952 17 E CA -1.895 54.677 56.400 0.287 0.000 0.818 17 E CB 3.052 32.951 29.700 0.331 0.000 1.260 17 E HN -0.505 7.996 8.360 0.234 0.000 0.416 18 T N 1.105 115.908 114.554 0.415 0.000 3.105 18 T HA 0.437 4.861 4.350 -0.151 -0.164 0.321 18 T C -1.283 173.606 174.700 0.315 0.000 1.135 18 T CA -0.464 61.737 62.100 0.168 0.000 1.053 18 T CB 1.762 70.624 68.868 -0.011 0.000 1.133 18 T HN 0.311 8.793 8.240 0.404 0.000 0.463 19 W N 4.088 125.274 121.300 -0.190 0.000 3.018 19 W HA 0.460 5.097 4.660 -0.038 0.000 0.382 19 W C -2.897 173.535 176.519 -0.145 0.000 1.161 19 W CA -1.883 55.383 57.345 -0.132 0.000 1.144 19 W CB 1.154 30.536 29.460 -0.130 0.000 1.499 19 W HN 0.567 8.128 8.180 -1.032 0.000 0.596 20 E N -0.354 119.873 120.200 0.045 0.000 2.191 20 E HA 0.211 4.570 4.350 -0.217 -0.139 0.278 20 E C -1.132 175.476 176.600 0.013 0.000 0.972 20 E CA -0.819 55.538 56.400 -0.073 0.000 0.804 20 E CB 1.573 31.275 29.700 0.002 0.000 1.110 20 E HN -0.069 8.450 8.360 0.264 0.000 0.394 21 K N 3.718 124.061 120.400 -0.096 0.000 2.637 21 K HA 0.492 4.872 4.320 0.100 0.000 0.248 21 K C -2.668 173.905 176.600 -0.046 0.000 0.971 21 K CA -3.566 52.721 56.287 -0.001 0.000 0.858 21 K CB 2.532 35.031 32.500 -0.003 0.000 1.170 21 K HN 0.376 8.515 8.250 -0.185 0.000 0.443 22 P HA 0.067 4.621 4.420 -0.075 -0.179 0.267 22 P C -1.487 175.815 177.300 0.004 0.000 1.209 22 P CA -0.435 62.644 63.100 -0.035 0.000 0.763 22 P CB 0.291 31.980 31.700 -0.018 0.000 0.816 23 Y N 6.632 126.790 120.300 -0.237 0.000 3.199 23 Y HA -0.337 4.116 4.550 -0.161 0.000 0.290 23 Y C 1.165 176.924 175.900 -0.235 0.000 0.804 23 Y CA -0.114 57.845 58.100 -0.235 0.000 1.183 23 Y CB 0.836 39.112 38.460 -0.306 0.000 1.213 23 Y HN -0.331 7.854 8.280 -0.064 0.056 0.609 24 Q N -0.635 118.899 119.800 -0.444 0.000 1.800 24 Q HA -0.302 3.824 4.340 -0.358 0.000 0.292 24 Q C 1.250 177.118 176.000 -0.220 0.000 1.027 24 Q CA 2.156 57.706 55.803 -0.422 0.000 0.890 24 Q CB 0.199 28.626 28.738 -0.517 0.000 0.968 24 Q HN 0.258 8.049 8.270 -0.799 0.000 0.415 25 G N -3.921 104.727 108.800 -0.254 0.000 2.775 25 G HA2 -0.074 3.860 3.960 -0.043 0.000 0.198 25 G HA3 -0.074 3.907 3.960 0.034 0.000 0.198 25 G C -0.386 174.498 174.900 -0.028 0.000 1.121 25 G CA 0.377 45.440 45.100 -0.062 0.000 0.686 25 G HN 0.259 8.272 8.290 -0.461 0.000 0.782 26 W N -1.765 119.491 121.300 -0.073 0.000 2.699 26 W HA 0.264 4.869 4.660 -0.092 0.000 0.265 26 W C -0.418 176.040 176.519 -0.101 0.000 1.210 26 W CA -0.669 56.616 57.345 -0.101 0.000 1.414 26 W CB 0.097 29.472 29.460 -0.141 0.000 1.043 26 W HN -0.511 7.392 8.180 -0.461 0.000 0.599 27 M N 0.841 119.684 119.600 -1.263 0.000 2.233 27 M HA -0.223 3.662 4.480 -0.992 0.000 0.307 27 M C -0.833 175.254 176.300 -0.355 0.000 1.026 27 M CA 1.798 56.487 55.300 -1.017 0.000 1.109 27 M CB 0.220 32.185 32.600 -1.058 0.000 1.463 27 M HN -0.582 6.328 8.290 -2.299 0.000 0.436 28 M N -2.581 116.880 119.600 -0.231 0.000 2.325 28 M HA 0.277 4.845 4.480 -0.127 -0.164 0.285 28 M C -1.798 174.417 176.300 -0.141 0.000 1.119 28 M CA -0.945 54.270 55.300 -0.141 0.000 0.959 28 M CB 3.333 35.874 32.600 -0.098 0.000 1.737 28 M HN -0.016 8.127 8.290 -0.246 0.000 0.486 29 V N -4.519 115.292 119.914 -0.171 0.000 3.181 29 V HA 0.516 4.545 4.120 -0.151 0.000 0.308 29 V C -2.568 173.364 176.094 -0.271 0.000 1.214 29 V CA -2.984 59.197 62.300 -0.198 0.000 1.053 29 V CB 3.479 35.164 31.823 -0.231 0.000 1.069 29 V HN 0.311 8.395 8.190 -0.176 0.000 0.441 30 D N 1.990 122.218 120.400 -0.286 0.000 2.365 30 D HA 0.332 4.898 4.640 -0.427 -0.182 0.237 30 D C -0.369 175.559 176.300 -0.620 0.000 1.190 30 D CA 1.022 54.780 54.000 -0.403 0.000 0.867 30 D CB 0.491 41.122 40.800 -0.281 0.000 1.050 30 D HN -0.353 7.881 8.370 -0.225 0.000 0.491 31 c N 7.421 125.393 118.600 -1.047 0.000 2.373 31 c HA 0.069 4.158 4.570 -0.802 0.000 0.354 31 c C -0.784 172.096 174.090 -2.018 0.000 1.249 31 c CA -0.536 54.983 56.329 -1.348 0.000 1.784 31 c CB -0.704 40.996 42.510 -1.351 0.000 2.408 31 c HN 0.405 7.948 8.230 -1.145 0.000 0.542 32 T N 8.156 122.105 114.554 -1.008 0.000 2.895 32 T HA 0.411 4.502 4.350 -0.664 -0.139 0.283 32 T C -1.415 173.229 174.700 -0.094 0.000 1.014 32 T CA -0.529 61.229 62.100 -0.571 0.000 1.037 32 T CB 2.057 70.771 68.868 -0.257 0.000 1.006 32 T HN -0.018 7.727 8.240 -0.647 0.107 0.468 33 c N 5.392 124.194 118.600 0.337 0.000 2.350 33 c HA 0.536 5.464 4.570 0.332 -0.159 0.348 33 c C 0.660 174.846 174.090 0.160 0.000 1.260 33 c CA -2.156 54.380 56.329 0.345 0.000 1.966 33 c CB 0.492 43.233 42.510 0.385 0.000 2.380 33 c HN 0.165 8.575 8.230 0.478 0.107 0.535 34 L N 0.815 122.105 121.223 0.112 0.000 3.086 34 L HA 0.428 4.806 4.340 0.064 0.000 0.274 34 L C -0.160 176.746 176.870 0.061 0.000 1.184 34 L CA -1.283 53.597 54.840 0.067 0.000 1.002 34 L CB 0.639 42.721 42.059 0.038 0.000 1.383 34 L HN -0.075 8.229 8.230 0.123 0.000 0.582 35 G N 0.839 109.684 108.800 0.075 0.000 2.345 35 G HA2 -0.391 3.639 3.960 0.065 0.000 0.205 35 G HA3 -0.391 3.601 3.960 0.053 0.000 0.205 35 G C -0.222 174.704 174.900 0.043 0.000 0.534 35 G CA 0.860 45.995 45.100 0.059 0.000 0.968 35 G HN -0.800 7.549 8.290 0.099 0.000 0.330 36 E N 2.734 122.959 120.200 0.041 0.000 2.290 36 E HA -0.001 4.365 4.350 0.027 0.000 0.199 36 E C 0.322 176.938 176.600 0.027 0.000 0.912 36 E CA 0.543 56.962 56.400 0.031 0.000 0.924 36 E CB 1.457 31.174 29.700 0.029 0.000 0.901 36 E HN 0.155 8.544 8.360 0.048 0.000 0.487 37 G N -1.003 107.815 108.800 0.030 0.000 4.109 37 G HA2 -0.034 3.939 3.960 0.021 0.000 0.191 37 G HA3 -0.034 3.939 3.960 0.021 0.000 0.191 37 G C -0.164 174.752 174.900 0.026 0.000 1.163 37 G CA 0.898 46.013 45.100 0.024 0.000 0.953 37 G HN 0.042 8.354 8.290 0.036 0.000 0.502 38 S N 0.500 116.219 115.700 0.033 0.000 2.666 38 S HA 0.195 4.682 4.470 0.027 0.000 0.239 38 S C 0.487 175.117 174.600 0.051 0.000 1.031 38 S CA -0.885 57.336 58.200 0.034 0.000 1.015 38 S CB 1.399 64.616 63.200 0.029 0.000 0.981 38 S HN -0.231 8.100 8.310 0.036 0.000 0.547 39 G N 1.706 110.543 108.800 0.061 0.000 2.599 39 G HA2 -0.221 3.792 3.960 0.088 0.000 0.440 39 G HA3 -0.221 3.798 3.960 0.099 0.000 0.440 39 G C -1.618 173.341 174.900 0.099 0.000 1.018 39 G CA -0.255 44.898 45.100 0.088 0.000 1.311 39 G HN -0.012 8.310 8.290 0.053 0.000 0.604 40 R N 0.487 121.040 120.500 0.089 0.000 2.486 40 R HA 0.223 4.609 4.340 0.077 0.000 0.286 40 R C -1.748 174.616 176.300 0.108 0.000 0.999 40 R CA -0.981 55.167 56.100 0.081 0.000 0.993 40 R CB 2.034 32.365 30.300 0.051 0.000 1.084 40 R HN -0.042 8.276 8.270 0.080 0.000 0.487 41 I N 3.155 123.779 120.570 0.089 0.000 2.468 41 I HA 0.361 4.789 4.170 0.124 -0.184 0.284 41 I C -0.796 175.295 176.117 -0.043 0.000 1.038 41 I CA -0.913 60.438 61.300 0.085 0.000 1.083 41 I CB 2.935 41.049 38.000 0.190 0.000 1.223 41 I HN 0.237 8.485 8.210 0.064 0.000 0.443 42 T N 8.966 123.467 114.554 -0.088 0.000 2.987 42 T HA 0.111 4.400 4.350 -0.102 0.000 0.288 42 T C -0.456 174.111 174.700 -0.221 0.000 0.981 42 T CA -1.388 60.637 62.100 -0.126 0.000 1.031 42 T CB -0.896 67.915 68.868 -0.095 0.000 0.976 42 T HN 0.246 8.448 8.240 -0.064 0.000 0.612 43 c N 10.221 128.675 118.600 -0.243 0.000 2.415 43 c HA 0.454 5.000 4.570 -0.405 -0.220 0.369 43 c C -0.379 173.560 174.090 -0.252 0.000 1.279 43 c CA -1.241 54.895 56.329 -0.321 0.000 1.886 43 c CB -0.228 42.070 42.510 -0.353 0.000 2.468 43 c HN 0.205 8.315 8.230 -0.200 0.000 0.553 44 T N 6.055 120.467 114.554 -0.236 0.000 2.923 44 T HA 0.201 4.464 4.350 -0.144 0.000 0.311 44 T C -1.916 172.705 174.700 -0.133 0.000 1.183 44 T CA -0.534 61.472 62.100 -0.156 0.000 1.020 44 T CB 2.113 70.911 68.868 -0.117 0.000 1.165 44 T HN 0.303 8.376 8.240 -0.278 0.000 0.482 45 S N 3.652 119.307 115.700 -0.076 0.000 2.505 45 S HA 0.434 4.863 4.470 -0.068 0.000 0.280 45 S C 0.062 174.671 174.600 0.014 0.000 1.197 45 S CA -1.382 56.795 58.200 -0.038 0.000 1.138 45 S CB 0.282 63.476 63.200 -0.010 0.000 1.010 45 S HN 0.299 8.575 8.310 -0.057 0.000 0.480 46 R N 4.003 124.504 120.500 0.001 0.000 2.254 46 R HA 0.112 4.584 4.340 0.053 -0.100 0.193 46 R C -0.893 175.438 176.300 0.051 0.000 0.929 46 R CA 1.000 57.118 56.100 0.030 0.000 1.038 46 R CB 1.111 31.413 30.300 0.004 0.000 1.009 46 R HN -0.161 8.090 8.270 -0.031 0.000 0.512 47 N N -2.388 116.332 118.700 0.034 0.000 2.197 47 N HA 0.117 4.900 4.740 0.071 0.000 0.228 47 N C -1.470 174.073 175.510 0.054 0.000 1.212 47 N CA -0.049 53.030 53.050 0.048 0.000 0.883 47 N CB 0.791 39.292 38.487 0.023 0.000 1.107 47 N HN -0.021 8.363 8.380 0.007 0.000 0.519 48 R N -1.607 118.923 120.500 0.051 0.000 2.651 48 R HA 0.204 4.565 4.340 0.036 0.000 0.282 48 R C -1.312 175.026 176.300 0.063 0.000 1.565 48 R CA -1.908 54.211 56.100 0.033 0.000 1.661 48 R CB -1.114 29.173 30.300 -0.021 0.000 1.189 48 R HN -0.358 7.885 8.270 0.051 0.058 0.621 49 c N 0.305 118.987 118.600 0.137 0.000 2.502 49 c HA -0.271 4.517 4.570 0.364 0.000 0.404 49 c C -0.982 173.064 174.090 -0.074 0.000 1.409 49 c CA 1.355 57.804 56.329 0.201 0.000 1.648 49 c CB 0.021 42.761 42.510 0.382 0.000 2.571 49 c HN -0.167 8.162 8.230 0.165 0.000 0.601 50 N N 1.488 120.151 118.700 -0.062 0.000 2.352 50 N HA 0.125 4.744 4.740 -0.202 0.000 0.291 50 N C -2.219 173.178 175.510 -0.188 0.000 1.040 50 N CA -1.120 51.878 53.050 -0.086 0.000 0.864 50 N CB 3.480 42.015 38.487 0.079 0.000 1.440 50 N HN 0.047 8.552 8.380 0.208 0.000 0.483 51 D N 1.284 121.499 120.400 -0.309 0.000 2.193 51 D HA 0.205 4.917 4.640 0.120 0.000 0.244 51 D C -0.376 175.984 176.300 0.101 0.000 1.064 51 D CA -1.611 52.322 54.000 -0.111 0.000 0.845 51 D CB 2.326 43.064 40.800 -0.102 0.000 1.148 51 D HN -0.384 7.741 8.370 -0.408 0.000 0.464 52 Q N 3.706 123.713 119.800 0.344 0.000 2.320 52 Q HA -0.133 4.430 4.340 0.372 0.000 0.201 52 Q C -0.305 175.733 176.000 0.064 0.000 0.910 52 Q CA 1.814 57.795 55.803 0.296 0.000 0.946 52 Q CB 0.421 29.389 28.738 0.382 0.000 1.062 52 Q HN 0.455 9.012 8.270 0.479 0.000 0.503 53 D N -3.180 117.250 120.400 0.049 0.000 2.277 53 D HA -0.054 4.607 4.640 0.036 0.000 0.209 53 D C 0.678 176.924 176.300 -0.090 0.000 0.970 53 D CA 2.397 56.416 54.000 0.032 0.000 0.874 53 D CB 0.156 41.037 40.800 0.136 0.000 0.982 53 D HN 0.000 8.710 8.370 0.112 -0.272 0.504 54 T N -3.909 110.521 114.554 -0.208 0.000 3.044 54 T HA -0.023 4.209 4.350 -0.196 0.000 0.260 54 T C -0.300 174.016 174.700 -0.640 0.000 1.019 54 T CA -0.788 61.138 62.100 -0.289 0.000 0.921 54 T CB 0.835 69.617 68.868 -0.144 0.000 1.053 54 T HN -0.830 7.396 8.240 -0.219 -0.118 0.533 55 R N -1.505 118.333 120.500 -1.104 0.000 3.152 55 R HA -0.368 1.634 4.340 -3.896 0.000 0.252 55 R C -1.499 173.648 176.300 -1.921 0.000 0.930 55 R CA 1.060 55.806 56.100 -2.258 0.000 0.642 55 R CB -2.652 26.903 30.300 -1.242 0.000 1.205 55 R HN -0.355 7.328 8.270 -0.900 0.047 0.452 56 T N -0.435 113.096 114.554 -1.706 0.000 3.578 56 T HA 0.114 4.273 4.350 -0.319 0.000 0.343 56 T C -2.059 172.198 174.700 -0.740 0.000 1.126 56 T CA -0.433 61.197 62.100 -0.782 0.000 1.092 56 T CB 1.785 70.151 68.868 -0.836 0.000 1.160 56 T HN -0.633 6.372 8.240 -2.058 0.000 0.469 57 S N 9.791 125.385 115.700 -0.176 0.000 2.455 57 S HA 0.035 4.358 4.470 -0.245 0.000 0.278 57 S C -0.300 173.945 174.600 -0.592 0.000 1.216 57 S CA 0.337 58.366 58.200 -0.285 0.000 1.055 57 S CB 0.318 63.467 63.200 -0.084 0.000 0.939 57 S HN 0.451 8.818 8.310 0.094 0.000 0.494 58 Y N 6.700 126.702 120.300 -0.497 0.000 2.378 58 Y HA -0.067 4.287 4.550 -0.326 0.000 0.351 58 Y C -0.593 175.190 175.900 -0.195 0.000 1.351 58 Y CA 1.272 59.104 58.100 -0.447 0.000 1.616 58 Y CB 0.954 38.886 38.460 -0.879 0.000 1.622 58 Y HN 0.013 7.884 8.280 -0.682 0.000 0.568 59 R N -3.740 116.832 120.500 0.119 0.000 3.228 59 R HA 0.288 4.663 4.340 0.057 0.000 0.229 59 R C -0.671 175.716 176.300 0.145 0.000 1.583 59 R CA -1.917 54.238 56.100 0.093 0.000 1.035 59 R CB 3.866 34.207 30.300 0.068 0.000 1.696 59 R HN -0.234 8.340 8.270 0.207 -0.180 0.523 60 I N -0.852 119.785 120.570 0.112 0.000 2.441 60 I HA -0.307 3.952 4.170 0.149 0.000 0.287 60 I C 1.176 177.360 176.117 0.113 0.000 1.049 60 I CA 0.071 61.442 61.300 0.118 0.000 1.381 60 I CB -0.777 37.273 38.000 0.083 0.000 1.409 60 I HN 0.051 8.311 8.210 0.083 0.000 0.523 61 G N 7.859 116.731 108.800 0.120 0.000 2.159 61 G HA2 -0.454 3.552 3.960 0.077 0.000 0.256 61 G HA3 -0.454 3.551 3.960 0.075 0.000 0.256 61 G C -0.656 174.310 174.900 0.109 0.000 0.977 61 G CA -0.028 45.128 45.100 0.092 0.000 0.652 61 G HN 0.436 8.808 8.290 0.137 0.000 0.531 62 D N 0.272 120.775 120.400 0.172 0.000 2.478 62 D HA 0.328 5.060 4.640 0.153 0.000 0.269 62 D C -1.182 175.228 176.300 0.184 0.000 1.232 62 D CA -0.152 53.973 54.000 0.209 0.000 1.059 62 D CB 1.586 42.568 40.800 0.303 0.000 1.104 62 D HN -0.602 7.835 8.370 0.206 0.057 0.566 63 T N -3.369 111.297 114.554 0.188 0.000 3.047 63 T HA 0.118 4.358 4.350 -0.343 -0.096 0.340 63 T C -1.961 172.748 174.700 0.016 0.000 1.421 63 T CA -1.035 61.031 62.100 -0.056 0.000 1.090 63 T CB 2.386 71.201 68.868 -0.088 0.000 1.292 63 T HN 0.028 8.412 8.240 0.240 0.000 0.480 64 W N 3.590 124.646 121.300 -0.406 0.000 3.573 64 W HA 0.326 4.870 4.660 -0.193 0.000 0.306 64 W C -2.104 174.298 176.519 -0.194 0.000 1.227 64 W CA -1.560 55.562 57.345 -0.370 0.000 1.212 64 W CB 1.436 30.394 29.460 -0.837 0.000 1.331 64 W HN 0.064 7.626 8.180 -1.031 0.000 0.524 65 S N 4.785 120.486 115.700 0.002 0.000 2.564 65 S HA -0.117 4.294 4.470 -0.097 0.000 0.278 65 S C -0.431 174.221 174.600 0.086 0.000 1.333 65 S CA 0.477 58.671 58.200 -0.010 0.000 1.048 65 S CB 0.365 63.595 63.200 0.050 0.000 0.900 65 S HN 0.096 8.458 8.310 0.087 0.000 0.505 66 K N 4.933 125.365 120.400 0.053 0.000 2.695 66 K HA 0.161 4.568 4.320 0.144 0.000 0.255 66 K C -0.953 175.686 176.600 0.065 0.000 1.016 66 K CA -0.904 55.467 56.287 0.140 0.000 0.928 66 K CB 2.420 35.110 32.500 0.317 0.000 1.235 66 K HN 0.236 8.361 8.250 -0.014 0.116 0.467 67 K N 4.087 124.501 120.400 0.023 0.000 2.181 67 K HA -0.103 4.283 4.320 -0.063 -0.104 0.239 67 K C -1.508 175.107 176.600 0.025 0.000 1.073 67 K CA 1.008 57.284 56.287 -0.017 0.000 0.839 67 K CB 0.118 32.599 32.500 -0.033 0.000 1.116 67 K HN 0.221 8.488 8.250 0.028 0.000 0.518 68 D N -2.070 118.334 120.400 0.007 0.000 2.970 68 D HA 0.015 4.684 4.640 0.050 0.000 0.236 68 D C 0.079 176.393 176.300 0.023 0.000 1.415 68 D CA 0.663 54.678 54.000 0.025 0.000 1.279 68 D CB 0.498 41.302 40.800 0.008 0.000 0.932 68 D HN -0.143 8.217 8.370 -0.016 0.000 0.216 69 N N -3.176 115.530 118.700 0.011 0.000 2.142 69 N HA 0.062 4.810 4.740 0.014 0.000 0.233 69 N C -1.055 174.457 175.510 0.003 0.000 1.335 69 N CA 0.187 53.244 53.050 0.011 0.000 0.837 69 N CB 1.391 39.886 38.487 0.014 0.000 1.238 69 N HN -0.264 8.118 8.380 0.003 0.000 0.501 70 R N -0.666 119.832 120.500 -0.004 0.000 2.287 70 R HA 0.324 4.662 4.340 -0.004 0.000 0.197 70 R C 0.838 177.130 176.300 -0.013 0.000 0.900 70 R CA 0.375 56.470 56.100 -0.007 0.000 1.052 70 R CB 1.924 32.218 30.300 -0.009 0.000 1.117 70 R HN -0.173 8.368 8.270 -0.007 -0.275 0.568 71 G N -1.253 107.535 108.800 -0.021 0.000 2.273 71 G HA2 -0.230 3.714 3.960 -0.026 0.000 0.162 71 G HA3 -0.230 3.716 3.960 -0.023 0.000 0.162 71 G C -0.542 174.322 174.900 -0.059 0.000 1.006 71 G CA -0.611 44.471 45.100 -0.030 0.000 0.704 71 G HN -0.360 8.072 8.290 -0.022 -0.156 0.487 72 N N 0.587 119.245 118.700 -0.070 0.000 2.260 72 N HA -0.069 4.593 4.740 -0.129 0.000 0.270 72 N C -2.032 173.339 175.510 -0.230 0.000 1.281 72 N CA 1.087 54.058 53.050 -0.131 0.000 0.918 72 N CB 1.217 39.649 38.487 -0.093 0.000 1.028 72 N HN -0.447 8.022 8.380 -0.049 -0.118 0.482 73 L N -1.594 119.396 121.223 -0.388 0.000 2.666 73 L HA 0.173 4.454 4.340 -0.229 -0.078 0.258 73 L C -1.885 174.813 176.870 -0.287 0.000 0.991 73 L CA -0.196 54.376 54.840 -0.446 0.000 0.916 73 L CB 1.795 43.344 42.059 -0.850 0.000 1.199 73 L HN 0.137 8.149 8.230 -0.364 0.000 0.439 74 L N 4.258 125.419 121.223 -0.103 0.000 2.363 74 L HA 0.045 4.594 4.340 -0.006 -0.212 0.286 74 L C -0.429 176.413 176.870 -0.046 0.000 1.106 74 L CA -0.453 54.366 54.840 -0.034 0.000 0.859 74 L CB -0.252 41.797 42.059 -0.017 0.000 1.223 74 L HN 0.024 8.118 8.230 -0.077 0.089 0.446 75 Q N 5.196 124.989 119.800 -0.013 0.000 2.465 75 Q HA -0.163 4.107 4.340 -0.117 0.000 0.237 75 Q C -0.695 175.166 176.000 -0.231 0.000 1.288 75 Q CA 0.178 55.924 55.803 -0.095 0.000 0.888 75 Q CB -1.091 27.628 28.738 -0.032 0.000 1.570 75 Q HN -0.050 8.261 8.270 0.069 0.000 0.532 76 c N 5.283 123.634 118.600 -0.416 0.000 2.563 76 c HA 0.565 5.112 4.570 -0.258 -0.132 0.358 76 c C -0.846 172.712 174.090 -0.887 0.000 1.336 76 c CA -1.034 54.983 56.329 -0.521 0.000 2.454 76 c CB 0.587 42.874 42.510 -0.371 0.000 2.448 76 c HN 0.097 8.053 8.230 -0.441 0.010 0.670 77 I N -2.203 117.973 120.570 -0.655 0.000 2.787 77 I HA 0.238 3.993 4.170 -0.827 -0.081 0.294 77 I C -2.550 173.484 176.117 -0.138 0.000 1.365 77 I CA -0.351 60.624 61.300 -0.542 0.000 1.029 77 I CB 4.190 42.055 38.000 -0.226 0.000 1.313 77 I HN -0.091 7.970 8.210 -0.248 0.000 0.431 78 c N 10.291 128.967 118.600 0.126 0.000 2.756 78 c HA 0.349 5.238 4.570 0.530 0.000 0.504 78 c C 1.277 175.494 174.090 0.212 0.000 1.028 78 c CA -1.176 55.382 56.329 0.382 0.000 1.167 78 c CB -2.806 39.987 42.510 0.471 0.000 1.444 78 c HN 0.550 8.881 8.230 0.168 0.000 0.577 79 T N 6.668 121.314 114.554 0.154 0.000 2.803 79 T HA -0.240 4.152 4.350 0.070 0.000 0.269 79 T C 0.051 174.812 174.700 0.102 0.000 1.052 79 T CA 2.352 64.508 62.100 0.094 0.000 1.136 79 T CB 0.177 69.082 68.868 0.061 0.000 0.864 79 T HN -0.218 8.081 8.240 0.164 0.039 0.467 80 G N 0.264 109.144 108.800 0.134 0.000 2.402 80 G HA2 -0.275 3.760 3.960 0.125 0.000 0.206 80 G HA3 -0.275 3.748 3.960 0.106 0.000 0.206 80 G C -0.823 174.121 174.900 0.073 0.000 0.637 80 G CA 0.540 45.707 45.100 0.111 0.000 0.974 80 G HN -0.328 8.049 8.290 0.179 0.020 0.308 81 N N 3.938 122.676 118.700 0.063 0.000 2.646 81 N HA 0.025 4.787 4.740 0.037 0.000 0.296 81 N C -0.153 175.377 175.510 0.033 0.000 1.886 81 N CA -0.692 52.383 53.050 0.041 0.000 0.855 81 N CB -0.280 38.227 38.487 0.033 0.000 1.336 81 N HN -0.139 8.285 8.380 0.073 0.000 0.496 82 G N 0.850 109.670 108.800 0.034 0.000 2.436 82 G HA2 -0.256 3.715 3.960 0.019 0.000 0.204 82 G HA3 -0.256 3.716 3.960 0.019 0.000 0.204 82 G C -0.950 173.966 174.900 0.027 0.000 1.026 82 G CA 0.368 45.482 45.100 0.024 0.000 0.658 82 G HN 0.413 8.727 8.290 0.039 0.000 0.499 83 R N 0.055 120.579 120.500 0.040 0.000 2.517 83 R HA 0.140 4.501 4.340 0.035 0.000 0.434 83 R C -0.432 175.918 176.300 0.083 0.000 0.884 83 R CA -1.028 55.100 56.100 0.045 0.000 1.090 83 R CB 0.641 30.961 30.300 0.032 0.000 1.601 83 R HN -0.179 8.055 8.270 0.047 0.064 0.579 84 G N 0.184 109.047 108.800 0.104 0.000 2.462 84 G HA2 -0.325 3.744 3.960 0.180 0.000 0.283 84 G HA3 -0.325 3.774 3.960 0.201 -0.018 0.283 84 G C -0.136 174.884 174.900 0.200 0.000 1.043 84 G CA -0.144 45.062 45.100 0.176 0.000 1.300 84 G HN 0.109 8.450 8.290 0.085 0.000 0.518 85 E N 1.739 122.026 120.200 0.146 0.000 2.452 85 E HA -0.155 4.228 4.350 0.055 0.000 0.293 85 E C -0.674 176.000 176.600 0.123 0.000 1.535 85 E CA -1.483 54.970 56.400 0.087 0.000 1.816 85 E CB -1.383 28.338 29.700 0.035 0.000 1.494 85 E HN 0.160 8.595 8.360 0.124 0.000 0.464 86 W N 2.404 123.768 121.300 0.107 0.000 2.804 86 W HA -0.201 4.742 4.660 0.038 -0.260 0.360 86 W C -0.927 175.606 176.519 0.023 0.000 1.386 86 W CA -0.346 57.062 57.345 0.105 0.000 1.407 86 W CB -0.350 29.326 29.460 0.360 0.000 1.534 86 W HN -0.533 7.824 8.180 0.453 0.095 0.552 87 K N 5.387 125.718 120.400 -0.116 0.000 2.127 87 K HA 0.099 4.187 4.320 -0.387 0.000 0.240 87 K C -1.764 174.711 176.600 -0.209 0.000 1.024 87 K CA -0.881 55.255 56.287 -0.252 0.000 0.918 87 K CB 2.850 35.273 32.500 -0.130 0.000 1.108 87 K HN -0.314 7.945 8.250 0.015 0.000 0.485 88 c N -1.676 116.814 118.600 -0.183 0.000 2.431 88 c HA 0.172 4.688 4.570 -0.090 0.000 0.321 88 c C -1.539 172.505 174.090 -0.076 0.000 1.202 88 c CA -0.270 56.001 56.329 -0.097 0.000 1.398 88 c CB 1.662 44.143 42.510 -0.048 0.000 2.047 88 c HN 0.188 8.303 8.230 -0.192 0.000 0.465 89 E N 3.912 124.076 120.200 -0.060 0.000 2.186 89 E HA 0.239 4.568 4.350 -0.034 0.000 0.255 89 E C -1.044 175.561 176.600 0.007 0.000 0.881 89 E CA -1.991 54.390 56.400 -0.031 0.000 0.752 89 E CB 2.469 32.149 29.700 -0.033 0.000 1.176 89 E HN 0.272 8.588 8.360 -0.073 0.000 0.421 90 R N 5.046 125.550 120.500 0.006 0.000 2.971 90 R HA -0.275 4.152 4.340 -0.015 -0.095 0.278 90 R C 0.048 176.424 176.300 0.127 0.000 1.022 90 R CA 0.313 56.427 56.100 0.023 0.000 1.187 90 R CB 0.361 30.664 30.300 0.005 0.000 1.126 90 R HN 0.483 8.748 8.270 -0.009 0.000 0.510 91 H N 1.055 120.112 119.070 -0.022 0.000 3.017 91 H HA -0.039 4.501 4.556 -0.026 0.000 0.276 91 H C 0.432 175.748 175.328 -0.020 0.000 1.062 91 H CA 0.168 56.203 56.048 -0.021 0.000 1.486 91 H CB -0.015 29.738 29.762 -0.015 0.000 1.507 91 H HN -0.192 8.392 8.280 0.075 -0.259 0.508 92 T N 6.996 121.588 114.554 0.064 0.000 3.855 92 T HA 0.061 4.430 4.350 0.031 0.000 0.306 92 T C -0.065 174.633 174.700 -0.003 0.000 1.575 92 T CA -0.544 61.569 62.100 0.022 0.000 1.214 92 T CB -1.270 67.599 68.868 0.002 0.000 1.262 92 T HN 0.394 8.655 8.240 0.036 0.000 0.883 93 S N 0.000 115.704 115.700 0.007 0.000 2.498 93 S HA 0.000 4.448 4.470 -0.037 0.000 0.327 93 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 93 S CB 0.000 63.201 63.200 0.001 0.000 0.593 93 S HN 0.000 8.281 8.310 0.038 0.051 0.517