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 2dk6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNEV DDMDTSDTQW GWFYLAECGK WHMFQPDTNS QCSVSSEDIE DATA SEQUENCE KSFKTNPCGS ISFTTSKFSY KIDFAEMKQM NLTTGKQRLI KRAPFSSGPS DATA SEQUENCE SG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.895 174.900 -0.008 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 S N 2.095 117.790 115.700 -0.008 0.000 2.536 2 S HA 0.540 5.003 4.470 -0.011 0.000 0.298 2 S C -0.946 173.648 174.600 -0.011 0.000 1.083 2 S CA -0.286 57.908 58.200 -0.011 0.000 0.995 2 S CB 1.631 64.824 63.200 -0.011 0.000 1.058 2 S HN 0.072 8.377 8.310 -0.008 0.000 0.488 3 S N 1.053 116.746 115.700 -0.013 0.000 2.588 3 S HA 0.428 4.891 4.470 -0.012 0.000 0.275 3 S C -0.892 173.698 174.600 -0.016 0.000 1.130 3 S CA -0.021 58.171 58.200 -0.013 0.000 0.855 3 S CB 1.692 64.885 63.200 -0.012 0.000 1.116 3 S HN 0.170 8.471 8.310 -0.014 0.000 0.472 4 G N 2.694 111.485 108.800 -0.016 0.000 2.368 4 G HA2 0.035 3.983 3.960 -0.019 0.000 0.301 4 G HA3 0.035 3.983 3.960 -0.020 0.000 0.301 4 G C -2.381 172.509 174.900 -0.017 0.000 1.640 4 G CA 0.341 45.430 45.100 -0.018 0.000 0.941 4 G HN 0.313 8.595 8.290 -0.014 0.000 0.695 5 S N -0.054 115.635 115.700 -0.018 0.000 2.632 5 S HA 0.428 4.889 4.470 -0.015 0.000 0.289 5 S C -0.976 173.613 174.600 -0.018 0.000 1.115 5 S CA -0.388 57.803 58.200 -0.016 0.000 0.889 5 S CB 1.657 64.848 63.200 -0.015 0.000 1.116 5 S HN 0.078 8.376 8.310 -0.020 0.000 0.486 6 S N -0.680 115.010 115.700 -0.016 0.000 2.535 6 S HA 0.188 4.647 4.470 -0.019 0.000 0.272 6 S C -1.021 173.570 174.600 -0.014 0.000 1.149 6 S CA -0.224 57.965 58.200 -0.017 0.000 0.888 6 S CB 1.581 64.771 63.200 -0.017 0.000 1.110 6 S HN 0.384 8.686 8.310 -0.014 0.000 0.463 7 G N 2.418 111.209 108.800 -0.014 0.000 4.203 7 G HA2 -0.163 3.790 3.960 -0.011 0.000 0.197 7 G HA3 -0.163 3.790 3.960 -0.011 0.000 0.197 7 G C -1.126 173.767 174.900 -0.012 0.000 1.112 7 G CA -0.308 44.785 45.100 -0.012 0.000 0.856 7 G HN 0.530 8.810 8.290 -0.016 0.000 0.317 8 N N 2.093 120.786 118.700 -0.013 0.000 2.347 8 N HA 0.019 4.752 4.740 -0.011 0.000 0.253 8 N C -1.062 174.439 175.510 -0.014 0.000 1.274 8 N CA 0.103 53.146 53.050 -0.013 0.000 0.941 8 N CB 0.646 39.125 38.487 -0.013 0.000 1.200 8 N HN -0.015 8.356 8.380 -0.014 0.000 0.514 9 E N -1.991 118.201 120.200 -0.013 0.000 2.335 9 E HA 0.123 4.463 4.350 -0.016 0.000 0.280 9 E C -1.287 175.306 176.600 -0.012 0.000 0.918 9 E CA -0.709 55.683 56.400 -0.013 0.000 0.765 9 E CB 1.850 31.544 29.700 -0.010 0.000 1.218 9 E HN 0.026 8.380 8.360 -0.011 0.000 0.425 10 V N 5.713 125.618 119.914 -0.014 0.000 2.304 10 V HA 0.108 4.223 4.120 -0.008 0.000 0.278 10 V C -0.885 175.205 176.094 -0.006 0.000 1.018 10 V CA 0.169 62.462 62.300 -0.011 0.000 0.814 10 V CB 1.009 32.821 31.823 -0.017 0.000 1.021 10 V HN 0.382 8.562 8.190 -0.017 0.000 0.440 11 D N 5.966 126.365 120.400 -0.001 0.000 2.423 11 D HA -0.077 4.567 4.640 0.006 0.000 0.212 11 D C 0.301 176.607 176.300 0.009 0.000 1.060 11 D CA 0.878 54.881 54.000 0.005 0.000 0.872 11 D CB 0.648 41.450 40.800 0.004 0.000 1.012 11 D HN 0.535 8.904 8.370 -0.002 0.000 0.503 12 D N 0.207 120.611 120.400 0.007 0.000 2.355 12 D HA -0.111 4.536 4.640 0.011 0.000 0.218 12 D C -0.406 175.901 176.300 0.013 0.000 1.004 12 D CA -0.132 53.873 54.000 0.009 0.000 0.880 12 D CB 0.045 40.849 40.800 0.007 0.000 0.911 12 D HN -0.264 8.109 8.370 0.003 0.000 0.528 13 M N -3.212 116.395 119.600 0.011 0.000 2.199 13 M HA -0.417 4.065 4.480 0.003 0.000 0.197 13 M C -1.647 174.662 176.300 0.014 0.000 0.295 13 M CA 0.270 55.577 55.300 0.012 0.000 0.384 13 M CB -2.479 30.137 32.600 0.027 0.000 1.159 13 M HN -0.314 7.920 8.290 0.007 0.060 0.932 14 D N -0.620 119.785 120.400 0.010 0.000 2.312 14 D HA -0.047 4.601 4.640 0.014 0.000 0.252 14 D C 0.626 176.930 176.300 0.008 0.000 1.150 14 D CA 0.763 54.769 54.000 0.010 0.000 0.870 14 D CB 0.478 41.282 40.800 0.008 0.000 1.153 14 D HN -0.231 8.121 8.370 0.007 0.022 0.457 15 T N 2.688 117.249 114.554 0.011 0.000 3.803 15 T HA -0.379 3.979 4.350 0.013 0.000 0.376 15 T C -1.365 173.338 174.700 0.006 0.000 0.761 15 T CA 1.209 63.315 62.100 0.010 0.000 1.962 15 T CB -1.503 67.369 68.868 0.007 0.000 1.780 15 T HN 0.467 8.716 8.240 0.015 0.000 0.771 16 S N 1.170 116.874 115.700 0.006 0.000 2.395 16 S HA 0.186 4.652 4.470 -0.007 0.000 0.207 16 S C -1.028 173.569 174.600 -0.005 0.000 1.454 16 S CA -0.343 57.854 58.200 -0.005 0.000 1.211 16 S CB 1.035 64.227 63.200 -0.014 0.000 1.093 16 S HN 0.090 8.407 8.310 0.012 0.000 0.472 17 D N 4.097 124.498 120.400 0.002 0.000 2.426 17 D HA -0.165 4.491 4.640 0.026 0.000 0.271 17 D C -0.506 175.786 176.300 -0.014 0.000 1.376 17 D CA 0.236 54.244 54.000 0.012 0.000 1.149 17 D CB -0.841 39.973 40.800 0.024 0.000 1.118 17 D HN 0.186 8.559 8.370 0.004 0.000 0.529 18 T N 5.735 120.262 114.554 -0.046 0.000 2.891 18 T HA 0.166 4.409 4.350 -0.178 0.000 0.315 18 T C -0.713 173.859 174.700 -0.213 0.000 1.054 18 T CA -0.042 61.952 62.100 -0.178 0.000 0.958 18 T CB 0.425 69.131 68.868 -0.269 0.000 1.008 18 T HN -0.100 8.123 8.240 -0.011 0.011 0.521 19 Q N 7.203 126.919 119.800 -0.140 0.000 2.279 19 Q HA 0.079 4.462 4.340 0.072 0.000 0.256 19 Q C -1.073 174.677 176.000 -0.417 0.000 0.937 19 Q CA -0.910 54.868 55.803 -0.040 0.000 0.933 19 Q CB 1.165 30.075 28.738 0.286 0.000 1.189 19 Q HN 0.154 8.381 8.270 -0.072 0.000 0.417 20 W N 3.401 124.536 121.300 -0.276 0.000 2.351 20 W HA 0.084 4.433 4.660 -0.518 0.000 0.311 20 W C -0.018 176.144 176.519 -0.595 0.000 1.168 20 W CA -0.738 56.343 57.345 -0.440 0.000 1.200 20 W CB 0.758 30.053 29.460 -0.276 0.000 1.221 20 W HN 0.271 8.604 8.180 0.255 0.000 0.519 21 G N 1.753 110.154 108.800 -0.665 0.000 2.417 21 G HA2 0.296 4.230 3.960 -0.043 0.000 0.334 21 G HA3 0.296 3.917 3.960 -0.565 0.000 0.334 21 G C -2.841 172.042 174.900 -0.029 0.000 1.150 21 G CA -1.287 43.582 45.100 -0.385 0.000 0.923 21 G HN 0.319 8.128 8.290 -0.620 0.109 0.485 22 W N -0.127 121.152 121.300 -0.035 0.000 2.551 22 W HA 0.397 5.220 4.660 0.272 0.000 0.330 22 W C -1.452 175.138 176.519 0.119 0.000 1.063 22 W CA -0.849 56.610 57.345 0.191 0.000 1.222 22 W CB 3.020 32.589 29.460 0.181 0.000 1.349 22 W HN 0.115 8.485 8.180 0.316 0.000 0.536 23 F N -1.065 119.318 119.950 0.722 0.000 2.629 23 F HA 0.482 5.300 4.527 0.292 -0.116 0.316 23 F C -1.927 174.223 175.800 0.584 0.000 1.081 23 F CA -1.775 56.495 58.000 0.450 0.000 0.954 23 F CB 4.630 43.777 39.000 0.246 0.000 1.337 23 F HN 0.502 9.321 8.300 0.864 0.000 0.474 24 Y N -4.031 116.499 120.300 0.383 0.000 2.433 24 Y HA 0.423 5.327 4.550 0.590 0.000 0.337 24 Y C -2.599 173.326 175.900 0.042 0.000 1.026 24 Y CA -2.090 56.191 58.100 0.301 0.000 1.037 24 Y CB 2.061 40.512 38.460 -0.014 0.000 1.245 24 Y HN 0.655 8.972 8.280 0.062 0.000 0.443 25 L N 3.419 124.395 121.223 -0.411 0.000 2.485 25 L HA -0.089 3.369 4.340 -1.469 0.000 0.275 25 L C -1.641 174.914 176.870 -0.526 0.000 1.207 25 L CA 0.139 54.279 54.840 -1.167 0.000 0.855 25 L CB 1.569 42.575 42.059 -1.755 0.000 1.114 25 L HN 0.312 8.420 8.230 -0.202 0.000 0.485 26 A N 3.845 126.322 122.820 -0.571 0.000 2.326 26 A HA 0.370 4.664 4.320 -0.044 0.000 0.303 26 A C 0.055 177.526 177.584 -0.188 0.000 1.164 26 A CA -1.168 50.718 52.037 -0.252 0.000 0.929 26 A CB 1.933 20.782 19.000 -0.252 0.000 1.363 26 A HN -0.192 7.497 8.150 -0.768 0.000 0.498 27 E N -1.862 118.294 120.200 -0.073 0.000 2.158 27 E HA -0.288 4.019 4.350 -0.072 0.000 0.191 27 E C 0.680 177.239 176.600 -0.069 0.000 0.982 27 E CA 2.179 58.544 56.400 -0.058 0.000 0.823 27 E CB -0.609 29.083 29.700 -0.013 0.000 0.766 27 E HN 0.382 8.735 8.360 -0.012 0.000 0.468 28 C N -1.186 118.077 119.300 -0.061 0.000 2.450 28 C HA -0.096 4.344 4.460 -0.034 0.000 0.279 28 C C 0.566 175.502 174.990 -0.090 0.000 1.335 28 C CA 1.654 60.642 59.018 -0.051 0.000 1.749 28 C CB -0.216 27.517 27.740 -0.012 0.000 1.963 28 C HN -0.051 8.152 8.230 -0.045 0.000 0.501 29 G N -2.070 106.628 108.800 -0.171 0.000 2.186 29 G HA2 -0.256 3.544 3.960 -0.265 0.000 0.130 29 G HA3 -0.256 3.629 3.960 -0.124 0.000 0.130 29 G C -1.459 173.299 174.900 -0.236 0.000 1.031 29 G CA -0.266 44.713 45.100 -0.202 0.000 0.697 29 G HN 0.041 8.182 8.290 -0.212 0.021 0.494 30 K N -0.609 119.565 120.400 -0.376 0.000 2.578 30 K HA 0.172 4.389 4.320 -0.173 0.000 0.250 30 K C -1.119 175.054 176.600 -0.712 0.000 0.955 30 K CA -1.507 54.550 56.287 -0.383 0.000 0.825 30 K CB 1.920 34.272 32.500 -0.246 0.000 1.151 30 K HN -0.376 7.615 8.250 -0.433 0.000 0.432 31 W N 3.583 124.633 121.300 -0.416 0.000 2.469 31 W HA -0.200 4.358 4.660 -0.460 -0.174 0.321 31 W C 0.280 176.575 176.519 -0.373 0.000 1.415 31 W CA 0.466 57.578 57.345 -0.388 0.000 1.308 31 W CB -0.195 29.149 29.460 -0.193 0.000 1.368 31 W HN 0.170 8.430 8.180 0.133 0.000 0.546 32 H N 4.216 123.098 119.070 -0.312 0.000 2.458 32 H HA 0.282 4.822 4.556 -0.026 0.000 0.330 32 H C -0.382 174.820 175.328 -0.211 0.000 1.111 32 H CA -1.236 54.627 56.048 -0.309 0.000 1.245 32 H CB 1.887 31.320 29.762 -0.549 0.000 1.456 32 H HN 0.587 8.325 8.280 -0.903 0.000 0.488 33 M N 1.952 121.667 119.600 0.191 0.000 2.240 33 M HA -0.002 4.394 4.480 -0.382 -0.145 0.333 33 M C -0.670 175.623 176.300 -0.013 0.000 1.110 33 M CA -0.222 55.014 55.300 -0.107 0.000 1.173 33 M CB 1.147 33.648 32.600 -0.166 0.000 1.458 33 M HN 0.457 8.922 8.290 0.292 0.000 0.458 34 F N 3.245 123.261 119.950 0.109 0.000 2.462 34 F HA -0.077 4.597 4.527 0.244 0.000 0.360 34 F C -0.903 174.932 175.800 0.059 0.000 1.134 34 F CA 0.858 58.948 58.000 0.149 0.000 1.148 34 F CB -0.693 38.376 39.000 0.116 0.000 1.147 34 F HN 0.011 8.426 8.300 0.191 0.000 0.550 35 Q N 4.794 124.705 119.800 0.185 0.000 2.274 35 Q HA 0.346 4.736 4.340 0.084 0.000 0.260 35 Q C -1.905 174.137 176.000 0.069 0.000 0.974 35 Q CA -2.576 53.285 55.803 0.096 0.000 0.876 35 Q CB 1.427 30.198 28.738 0.056 0.000 1.297 35 Q HN -0.163 8.215 8.270 0.181 0.000 0.446 36 P HA -0.098 4.320 4.420 -0.003 0.000 0.271 36 P C -1.895 175.409 177.300 0.006 0.000 1.216 36 P CA -0.013 63.092 63.100 0.009 0.000 0.776 36 P CB 0.931 32.631 31.700 0.000 0.000 0.881 37 D N 1.331 121.729 120.400 -0.002 0.000 2.927 37 D HA 0.327 4.970 4.640 0.006 0.000 0.219 37 D C -0.600 175.701 176.300 0.002 0.000 1.248 37 D CA -0.122 53.880 54.000 0.005 0.000 0.861 37 D CB 3.947 44.755 40.800 0.014 0.000 1.677 37 D HN -0.305 8.056 8.370 -0.015 0.000 0.511 38 T N 2.218 116.775 114.554 0.006 0.000 3.087 38 T HA -0.007 4.345 4.350 0.003 0.000 0.237 38 T C 0.389 175.097 174.700 0.013 0.000 0.990 38 T CA 1.781 63.885 62.100 0.006 0.000 1.160 38 T CB 0.519 69.388 68.868 0.002 0.000 0.923 38 T HN 0.405 8.649 8.240 0.007 0.000 0.442 39 N N 0.423 119.131 118.700 0.013 0.000 2.607 39 N HA -0.046 4.704 4.740 0.016 0.000 0.207 39 N C -0.630 174.894 175.510 0.024 0.000 1.040 39 N CA 0.889 53.949 53.050 0.016 0.000 0.947 39 N CB 0.435 38.929 38.487 0.011 0.000 1.293 39 N HN 0.169 8.555 8.380 0.011 0.000 0.446 40 S N 1.631 117.344 115.700 0.022 0.000 2.414 40 S HA -0.075 4.414 4.470 0.032 0.000 0.290 40 S C -0.498 174.123 174.600 0.036 0.000 1.160 40 S CA 0.689 58.906 58.200 0.028 0.000 1.069 40 S CB -1.249 61.963 63.200 0.020 0.000 1.012 40 S HN -0.136 8.184 8.310 0.017 0.000 0.510 41 Q N 0.433 120.265 119.800 0.054 0.000 2.475 41 Q HA -0.461 3.938 4.340 0.099 0.000 0.280 41 Q C -0.282 175.753 176.000 0.058 0.000 1.234 41 Q CA 0.846 56.689 55.803 0.068 0.000 0.873 41 Q CB -2.596 26.174 28.738 0.052 0.000 1.256 41 Q HN 0.358 8.664 8.270 0.059 0.000 0.475 42 C N -0.703 118.632 119.300 0.058 0.000 2.250 42 C HA -0.530 3.960 4.460 0.025 -0.015 0.389 42 C C -0.199 174.818 174.990 0.044 0.000 1.488 42 C CA 2.029 61.074 59.018 0.045 0.000 1.514 42 C CB 0.770 28.540 27.740 0.050 0.000 2.546 42 C HN -0.137 8.118 8.230 0.059 0.011 0.579 43 S N 5.990 121.687 115.700 -0.004 0.000 2.661 43 S HA 0.244 4.681 4.470 -0.056 0.000 0.268 43 S C -1.531 172.980 174.600 -0.148 0.000 1.162 43 S CA -0.871 57.291 58.200 -0.063 0.000 0.817 43 S CB 3.278 66.456 63.200 -0.036 0.000 1.141 43 S HN -0.101 8.099 8.310 -0.012 0.103 0.477 44 V N -1.310 118.427 119.914 -0.294 0.000 2.644 44 V HA 0.204 4.168 4.120 -0.260 0.000 0.295 44 V C -1.230 174.779 176.094 -0.141 0.000 1.053 44 V CA -0.852 61.257 62.300 -0.320 0.000 0.987 44 V CB 0.711 32.168 31.823 -0.611 0.000 1.006 44 V HN 0.061 8.034 8.190 -0.363 0.000 0.472 45 S N 2.490 118.126 115.700 -0.106 0.000 2.601 45 S HA 0.146 4.636 4.470 0.033 0.000 0.271 45 S C 1.229 175.811 174.600 -0.031 0.000 1.305 45 S CA -0.937 57.249 58.200 -0.022 0.000 1.022 45 S CB 1.431 64.622 63.200 -0.015 0.000 0.940 45 S HN -0.169 8.064 8.310 -0.129 0.000 0.525 46 S N 2.496 118.245 115.700 0.081 0.000 2.461 46 S HA -0.458 4.037 4.470 0.041 0.000 0.246 46 S C 1.768 176.395 174.600 0.046 0.000 1.007 46 S CA 3.278 61.547 58.200 0.115 0.000 0.976 46 S CB -0.141 63.225 63.200 0.278 0.000 0.763 46 S HN 0.222 8.607 8.310 0.125 0.000 0.508 47 E N 1.460 121.678 120.200 0.031 0.000 2.051 47 E HA -0.338 4.058 4.350 0.077 0.000 0.189 47 E C 1.093 177.664 176.600 -0.050 0.000 0.979 47 E CA 2.643 59.059 56.400 0.027 0.000 0.803 47 E CB -0.198 29.524 29.700 0.036 0.000 0.761 47 E HN -0.040 8.270 8.360 0.030 0.068 0.451 48 D N 0.384 120.726 120.400 -0.096 0.000 2.108 48 D HA -0.286 4.306 4.640 -0.080 0.000 0.190 48 D C 2.248 178.443 176.300 -0.175 0.000 0.995 48 D CA 3.198 57.121 54.000 -0.127 0.000 0.834 48 D CB -0.279 40.418 40.800 -0.172 0.000 0.967 48 D HN -0.525 7.717 8.370 -0.087 0.075 0.446 49 I N -0.584 119.797 120.570 -0.315 0.000 2.087 49 I HA -0.572 3.470 4.170 -0.215 0.000 0.240 49 I C 1.787 177.631 176.117 -0.456 0.000 1.054 49 I CA 4.111 65.157 61.300 -0.423 0.000 1.311 49 I CB -0.157 37.313 38.000 -0.883 0.000 1.024 49 I HN -0.774 7.226 8.210 -0.350 0.000 0.402 50 E N -0.971 118.902 120.200 -0.545 0.000 2.033 50 E HA -0.463 3.647 4.350 -0.400 0.000 0.199 50 E C 1.889 178.451 176.600 -0.063 0.000 1.011 50 E CA 2.950 59.193 56.400 -0.262 0.000 0.815 50 E CB -0.522 29.238 29.700 0.099 0.000 0.755 50 E HN -0.749 7.312 8.360 -0.498 0.000 0.451 51 K N -2.212 118.170 120.400 -0.030 0.000 2.163 51 K HA -0.438 3.903 4.320 0.035 0.000 0.210 51 K C 2.452 179.068 176.600 0.025 0.000 1.048 51 K CA 3.313 59.607 56.287 0.011 0.000 0.928 51 K CB -0.129 32.372 32.500 0.001 0.000 0.716 51 K HN 0.190 8.304 8.250 -0.049 0.107 0.459 52 S N -0.922 114.798 115.700 0.033 0.000 2.329 52 S HA -0.235 4.288 4.470 0.089 0.000 0.215 52 S C 1.598 176.267 174.600 0.115 0.000 1.031 52 S CA 3.298 61.573 58.200 0.125 0.000 0.985 52 S CB -0.158 63.201 63.200 0.266 0.000 0.917 52 S HN -0.649 7.537 8.310 -0.008 0.119 0.441 53 F N 3.650 123.431 119.950 -0.282 0.000 2.167 53 F HA -0.374 4.078 4.527 -0.440 -0.189 0.301 53 F C 1.470 177.150 175.800 -0.201 0.000 1.066 53 F CA 2.830 60.461 58.000 -0.615 0.000 1.285 53 F CB -0.006 38.293 39.000 -1.169 0.000 1.032 53 F HN -0.472 7.733 8.300 -0.158 0.000 0.495 54 K N -1.932 118.512 120.400 0.073 0.000 1.969 54 K HA -0.344 4.018 4.320 0.070 0.000 0.216 54 K C 1.871 178.416 176.600 -0.093 0.000 1.048 54 K CA 2.902 59.204 56.287 0.024 0.000 0.948 54 K CB -0.387 32.149 32.500 0.061 0.000 0.726 54 K HN -0.171 8.114 8.250 0.116 0.034 0.442 55 T N -1.755 112.771 114.554 -0.045 0.000 2.788 55 T HA -0.227 4.096 4.350 -0.046 0.000 0.268 55 T C 0.532 175.189 174.700 -0.073 0.000 1.044 55 T CA 1.943 64.016 62.100 -0.044 0.000 1.139 55 T CB 0.445 69.308 68.868 -0.009 0.000 0.867 55 T HN -0.233 8.002 8.240 -0.008 0.000 0.454 56 N N -0.714 117.943 118.700 -0.072 0.000 2.804 56 N HA 0.449 5.139 4.740 -0.083 0.000 0.251 56 N C -1.676 173.738 175.510 -0.160 0.000 1.250 56 N CA -2.853 50.159 53.050 -0.063 0.000 0.820 56 N CB 0.262 38.771 38.487 0.037 0.000 1.156 56 N HN -0.164 8.191 8.380 -0.042 0.000 0.512 57 P HA 0.032 3.449 4.420 -1.824 -0.092 0.226 57 P C -1.223 175.897 177.300 -0.299 0.000 1.153 57 P CA 1.657 64.224 63.100 -0.889 0.000 0.777 57 P CB 0.328 31.529 31.700 -0.833 0.000 0.794 58 C N -6.424 112.822 119.300 -0.090 0.000 2.751 58 C HA 0.416 4.930 4.460 0.091 0.000 0.248 58 C C -0.428 174.597 174.990 0.058 0.000 1.710 58 C CA -2.562 56.472 59.018 0.027 0.000 1.676 58 C CB -0.424 27.314 27.740 -0.003 0.000 3.106 58 C HN -0.682 7.426 8.230 -0.110 0.056 0.502 59 G N 1.293 110.159 108.800 0.110 0.000 3.264 59 G HA2 0.319 4.295 3.960 0.026 0.000 0.168 59 G HA3 0.319 4.310 3.960 0.051 0.000 0.168 59 G C -2.923 171.970 174.900 -0.012 0.000 1.145 59 G CA -1.116 44.018 45.100 0.056 0.000 0.855 59 G HN -0.671 7.741 8.290 0.204 0.000 0.629 60 S N -2.054 113.591 115.700 -0.091 0.000 2.535 60 S HA 0.520 4.854 4.470 -0.530 -0.182 0.272 60 S C -1.384 173.094 174.600 -0.203 0.000 1.149 60 S CA -0.795 57.249 58.200 -0.261 0.000 0.888 60 S CB 3.247 66.343 63.200 -0.174 0.000 1.110 60 S HN -0.224 8.064 8.310 -0.037 0.000 0.463 61 I N 3.709 124.106 120.570 -0.288 0.000 2.330 61 I HA 0.255 4.406 4.170 -0.031 0.000 0.286 61 I C -1.275 174.830 176.117 -0.020 0.000 1.025 61 I CA -1.642 59.608 61.300 -0.083 0.000 1.197 61 I CB 1.521 39.513 38.000 -0.013 0.000 1.358 61 I HN -0.020 7.883 8.210 -0.511 0.000 0.467 62 S N 9.277 124.963 115.700 -0.023 0.000 2.489 62 S HA 0.174 4.521 4.470 -0.205 0.000 0.277 62 S C -0.575 174.055 174.600 0.051 0.000 1.230 62 S CA -0.206 57.949 58.200 -0.076 0.000 1.053 62 S CB 0.399 63.557 63.200 -0.070 0.000 0.955 62 S HN 0.223 8.524 8.310 -0.016 0.000 0.488 63 F N 1.798 121.748 119.950 0.000 0.000 2.668 63 F HA 0.515 5.047 4.527 0.008 0.000 0.309 63 F C -2.622 173.215 175.800 0.061 0.000 1.117 63 F CA -1.101 56.911 58.000 0.020 0.000 0.951 63 F CB 2.323 41.330 39.000 0.012 0.000 1.323 63 F HN 0.159 8.122 8.300 -0.562 0.000 0.451 64 T N -1.205 113.544 114.554 0.325 0.000 2.841 64 T HA 0.503 5.055 4.350 0.180 -0.095 0.285 64 T C -0.901 173.986 174.700 0.311 0.000 0.991 64 T CA -0.976 61.264 62.100 0.233 0.000 0.966 64 T CB 1.661 70.584 68.868 0.091 0.000 0.962 64 T HN 0.018 8.455 8.240 0.328 0.000 0.438 65 T N 5.322 120.100 114.554 0.373 0.000 2.792 65 T HA 0.226 4.685 4.350 0.182 0.000 0.303 65 T C -1.362 173.515 174.700 0.294 0.000 1.310 65 T CA -1.525 60.749 62.100 0.291 0.000 1.007 65 T CB 2.640 71.680 68.868 0.287 0.000 1.335 65 T HN 0.589 9.086 8.240 0.429 0.000 0.504 66 S N 4.286 120.101 115.700 0.191 0.000 3.550 66 S HA -0.340 4.192 4.470 0.104 0.000 0.372 66 S C -0.740 173.882 174.600 0.036 0.000 0.966 66 S CA 1.488 59.797 58.200 0.181 0.000 1.229 66 S CB -0.704 62.691 63.200 0.326 0.000 0.917 66 S HN 0.685 9.079 8.310 0.139 0.000 0.496 67 K N -5.795 114.523 120.400 -0.137 0.000 3.003 67 K HA -0.378 3.778 4.320 -0.274 0.000 0.257 67 K C -1.797 174.302 176.600 -0.836 0.000 0.958 67 K CA 1.287 57.307 56.287 -0.444 0.000 0.707 67 K CB -1.870 30.289 32.500 -0.570 0.000 1.279 67 K HN 0.129 8.348 8.250 -0.051 0.000 0.479 68 F N -3.792 116.175 119.950 0.028 0.000 2.678 68 F HA 0.180 4.635 4.527 -0.120 0.000 0.308 68 F C -2.350 173.351 175.800 -0.165 0.000 1.118 68 F CA -1.264 56.678 58.000 -0.098 0.000 0.959 68 F CB 3.709 42.627 39.000 -0.137 0.000 1.305 68 F HN -0.470 7.732 8.300 0.059 0.134 0.443 69 S N -0.148 115.486 115.700 -0.111 0.000 2.554 69 S HA 0.137 4.552 4.470 -0.091 0.000 0.278 69 S C -1.802 172.465 174.600 -0.554 0.000 1.242 69 S CA 0.077 58.146 58.200 -0.219 0.000 1.051 69 S CB 0.998 64.101 63.200 -0.162 0.000 0.986 69 S HN -0.001 8.273 8.310 -0.061 0.000 0.502 70 Y N 1.389 121.462 120.300 -0.378 0.000 2.534 70 Y HA 0.233 4.600 4.550 -0.304 0.000 0.345 70 Y C -2.209 173.199 175.900 -0.820 0.000 1.031 70 Y CA -0.771 57.001 58.100 -0.545 0.000 1.022 70 Y CB 4.864 43.020 38.460 -0.508 0.000 1.292 70 Y HN 0.565 8.614 8.280 -0.386 0.000 0.459 71 K N 1.045 121.257 120.400 -0.314 0.000 2.427 71 K HA 0.544 4.615 4.320 -0.415 0.000 0.252 71 K C -2.240 174.262 176.600 -0.163 0.000 0.931 71 K CA -1.774 54.339 56.287 -0.290 0.000 0.793 71 K CB 4.602 36.988 32.500 -0.191 0.000 1.211 71 K HN 0.475 8.653 8.250 -0.119 0.000 0.426 72 I N 5.468 125.921 120.570 -0.195 0.000 2.420 72 I HA 0.195 4.320 4.170 -0.074 0.000 0.282 72 I C -2.211 173.659 176.117 -0.411 0.000 1.019 72 I CA -0.638 60.534 61.300 -0.213 0.000 1.130 72 I CB 2.371 40.237 38.000 -0.223 0.000 1.262 72 I HN -0.120 7.948 8.210 -0.236 0.000 0.454 73 D N 9.155 129.436 120.400 -0.199 0.000 2.441 73 D HA 0.409 5.034 4.640 -0.247 -0.134 0.221 73 D C 0.279 176.589 176.300 0.017 0.000 1.156 73 D CA -1.590 52.323 54.000 -0.145 0.000 0.896 73 D CB -0.562 40.223 40.800 -0.026 0.000 1.028 73 D HN -0.182 8.143 8.370 -0.074 0.000 0.509 74 F N 4.764 124.818 119.950 0.173 0.000 2.102 74 F HA -0.391 4.377 4.527 0.401 0.000 0.298 74 F C 1.863 177.818 175.800 0.258 0.000 1.105 74 F CA 2.924 61.110 58.000 0.310 0.000 1.239 74 F CB -0.629 38.609 39.000 0.397 0.000 0.991 74 F HN -0.125 7.909 8.300 -0.443 0.000 0.474 75 A N -1.032 121.982 122.820 0.323 0.000 1.917 75 A HA -0.292 4.152 4.320 0.207 0.000 0.219 75 A C 1.215 178.909 177.584 0.183 0.000 1.182 75 A CA 2.881 55.041 52.037 0.204 0.000 0.633 75 A CB -0.793 18.277 19.000 0.117 0.000 0.819 75 A HN -0.654 7.657 8.150 0.269 0.000 0.448 76 E N -5.239 115.063 120.200 0.170 0.000 2.435 76 E HA -0.068 4.356 4.350 0.124 0.000 0.195 76 E C -0.344 176.374 176.600 0.197 0.000 1.029 76 E CA 0.007 56.496 56.400 0.148 0.000 0.865 76 E CB 0.078 29.843 29.700 0.109 0.000 0.833 76 E HN -0.072 8.285 8.360 0.159 0.098 0.510 77 M N -4.978 114.791 119.600 0.281 0.000 2.537 77 M HA -0.452 4.342 4.480 0.448 -0.046 0.205 77 M C -2.047 174.455 176.300 0.337 0.000 0.450 77 M CA 1.093 56.596 55.300 0.338 0.000 0.553 77 M CB -2.969 29.783 32.600 0.254 0.000 2.046 77 M HN 0.008 8.275 8.290 0.317 0.213 0.797 78 K N -6.119 114.469 120.400 0.313 0.000 2.607 78 K HA 0.384 5.010 4.320 0.355 -0.094 0.287 78 K C -2.870 173.866 176.600 0.226 0.000 0.996 78 K CA -0.839 55.616 56.287 0.281 0.000 0.876 78 K CB 3.401 36.020 32.500 0.199 0.000 1.496 78 K HN -0.523 7.892 8.250 0.291 0.010 0.415 79 Q N 0.781 120.710 119.800 0.216 0.000 2.257 79 Q HA 0.202 4.611 4.340 0.116 0.000 0.255 79 Q C -1.791 174.265 176.000 0.093 0.000 0.920 79 Q CA -0.645 55.250 55.803 0.154 0.000 0.927 79 Q CB 2.601 31.454 28.738 0.191 0.000 1.229 79 Q HN 0.578 8.990 8.270 0.236 0.000 0.433 80 M N 6.821 126.445 119.600 0.041 0.000 2.088 80 M HA 0.243 4.740 4.480 0.028 0.000 0.346 80 M C -2.351 173.952 176.300 0.004 0.000 1.111 80 M CA -0.334 54.974 55.300 0.013 0.000 1.017 80 M CB 2.192 34.779 32.600 -0.020 0.000 1.568 80 M HN 0.655 8.853 8.290 0.012 0.100 0.445 81 N N 4.339 123.049 118.700 0.016 0.000 2.509 81 N HA 0.154 4.898 4.740 0.006 0.000 0.287 81 N C -0.010 175.432 175.510 -0.113 0.000 1.121 81 N CA -0.391 52.647 53.050 -0.019 0.000 0.977 81 N CB 2.120 40.624 38.487 0.030 0.000 1.167 81 N HN 0.221 8.615 8.380 0.022 0.000 0.476 82 L N 2.743 123.835 121.223 -0.218 0.000 2.766 82 L HA 0.322 4.586 4.340 -0.127 0.000 0.241 82 L C 1.155 177.907 176.870 -0.197 0.000 1.080 82 L CA 1.360 56.091 54.840 -0.182 0.000 0.909 82 L CB -0.016 41.937 42.059 -0.176 0.000 1.277 82 L HN 0.186 8.206 8.230 -0.350 0.000 0.510 83 T N 1.724 116.089 114.554 -0.315 0.000 2.701 83 T HA -0.234 4.023 4.350 -0.155 0.000 0.263 83 T C 0.818 175.361 174.700 -0.262 0.000 1.040 83 T CA 3.438 65.357 62.100 -0.302 0.000 1.147 83 T CB 0.084 68.605 68.868 -0.578 0.000 0.865 83 T HN -0.343 7.772 8.240 -0.464 -0.153 0.426 84 T N -2.793 111.607 114.554 -0.256 0.000 2.969 84 T HA 0.144 4.401 4.350 -0.156 0.000 0.250 84 T C 0.579 175.218 174.700 -0.102 0.000 1.021 84 T CA -0.944 61.055 62.100 -0.168 0.000 1.003 84 T CB 0.832 69.603 68.868 -0.160 0.000 1.040 84 T HN -0.439 7.632 8.240 -0.282 0.000 0.492 85 G N 0.769 109.511 108.800 -0.096 0.000 2.182 85 G HA2 -0.272 3.859 3.960 -0.059 0.000 0.248 85 G HA3 -0.272 3.656 3.960 -0.054 0.000 0.248 85 G C -0.359 174.523 174.900 -0.030 0.000 1.042 85 G CA 0.316 45.381 45.100 -0.058 0.000 0.775 85 G HN 0.030 8.243 8.290 -0.129 0.000 0.501 86 K N 0.501 120.891 120.400 -0.017 0.000 2.234 86 K HA 0.028 4.345 4.320 -0.004 0.000 0.282 86 K C -0.786 175.829 176.600 0.025 0.000 1.039 86 K CA -0.908 55.382 56.287 0.005 0.000 0.928 86 K CB 0.731 33.239 32.500 0.014 0.000 1.039 86 K HN -0.572 7.664 8.250 -0.024 0.000 0.470 87 Q N 4.672 124.484 119.800 0.021 0.000 2.243 87 Q HA 0.131 4.498 4.340 0.044 0.000 0.252 87 Q C -0.135 175.886 176.000 0.036 0.000 0.909 87 Q CA 0.033 55.856 55.803 0.033 0.000 0.922 87 Q CB 1.106 29.860 28.738 0.027 0.000 1.215 87 Q HN 0.273 8.549 8.270 0.010 0.000 0.427 88 R N 5.484 126.022 120.500 0.064 0.000 2.510 88 R HA 0.320 4.658 4.340 -0.004 0.000 0.287 88 R C -2.059 174.313 176.300 0.119 0.000 1.084 88 R CA -1.085 55.050 56.100 0.059 0.000 0.934 88 R CB 2.787 33.148 30.300 0.101 0.000 1.201 88 R HN -0.078 8.242 8.270 0.083 0.000 0.431 89 L N 3.563 124.832 121.223 0.077 0.000 2.397 89 L HA 0.045 4.545 4.340 0.267 0.000 0.271 89 L C -0.197 176.944 176.870 0.451 0.000 1.148 89 L CA -0.194 54.790 54.840 0.240 0.000 0.825 89 L CB 0.151 42.372 42.059 0.271 0.000 1.117 89 L HN 0.497 8.708 8.230 -0.033 0.000 0.456 90 I N -1.690 119.257 120.570 0.629 0.000 3.449 90 I HA 0.397 5.232 4.170 0.992 -0.070 0.294 90 I C -1.241 175.258 176.117 0.636 0.000 1.163 90 I CA -2.511 59.285 61.300 0.827 0.000 1.010 90 I CB 2.845 41.351 38.000 0.844 0.000 1.307 90 I HN -0.136 8.378 8.210 0.507 0.000 0.518 91 K N -2.686 117.970 120.400 0.427 0.000 2.610 91 K HA 0.379 4.658 4.320 -0.069 0.000 0.267 91 K C -2.178 174.290 176.600 -0.221 0.000 0.943 91 K CA -0.511 55.754 56.287 -0.036 0.000 0.862 91 K CB 3.261 35.520 32.500 -0.403 0.000 1.376 91 K HN -0.045 8.591 8.250 0.644 0.000 0.412 92 R N 4.239 124.422 120.500 -0.528 0.000 2.387 92 R HA 0.543 4.516 4.340 -0.805 -0.116 0.314 92 R C -1.589 174.526 176.300 -0.308 0.000 0.958 92 R CA -0.617 55.026 56.100 -0.761 0.000 0.846 92 R CB 1.222 30.736 30.300 -1.310 0.000 1.147 92 R HN 0.514 8.519 8.270 -0.442 0.000 0.447 93 A N 7.167 129.919 122.820 -0.113 0.000 2.604 93 A HA 0.499 4.844 4.320 0.042 0.000 0.295 93 A C -3.072 174.454 177.584 -0.097 0.000 1.067 93 A CA -2.377 49.629 52.037 -0.053 0.000 0.683 93 A CB 2.311 21.192 19.000 -0.199 0.000 1.281 93 A HN 0.733 8.848 8.150 -0.058 0.000 0.407 94 P HA 0.285 4.385 4.420 -0.773 -0.143 0.272 94 P C -0.952 176.164 177.300 -0.306 0.000 1.223 94 P CA -0.714 62.049 63.100 -0.561 0.000 0.784 94 P CB 0.605 31.875 31.700 -0.717 0.000 0.923 95 F N 1.712 121.651 119.950 -0.019 0.000 2.084 95 F HA -0.253 4.376 4.527 0.171 0.000 0.296 95 F C 0.915 176.701 175.800 -0.023 0.000 1.111 95 F CA 2.261 60.292 58.000 0.052 0.000 1.224 95 F CB -0.170 38.859 39.000 0.049 0.000 0.991 95 F HN -0.269 7.567 8.300 -0.774 0.000 0.471 96 S N -1.451 114.310 115.700 0.102 0.000 2.568 96 S HA 0.082 4.560 4.470 0.014 0.000 0.293 96 S C -0.851 173.702 174.600 -0.078 0.000 1.089 96 S CA -0.408 57.800 58.200 0.014 0.000 0.945 96 S CB 1.976 65.196 63.200 0.034 0.000 1.077 96 S HN -0.198 8.165 8.310 0.088 0.000 0.485 97 S N 1.319 116.972 115.700 -0.078 0.000 2.526 97 S HA 0.148 4.536 4.470 -0.137 0.000 0.293 97 S C -0.657 173.900 174.600 -0.073 0.000 1.092 97 S CA 0.188 58.325 58.200 -0.104 0.000 0.980 97 S CB 0.771 63.904 63.200 -0.112 0.000 1.048 97 S HN 0.167 8.444 8.310 -0.055 0.000 0.483 98 G N 3.989 112.745 108.800 -0.074 0.000 2.719 98 G HA2 -0.156 3.774 3.960 -0.051 0.000 0.686 98 G HA3 -0.156 3.777 3.960 -0.046 0.000 0.686 98 G C -2.167 172.707 174.900 -0.043 0.000 1.201 98 G CA -0.984 44.085 45.100 -0.052 0.000 0.768 98 G HN 0.048 8.284 8.290 -0.091 0.000 0.629 99 P HA -0.051 4.352 4.420 -0.029 0.000 0.226 99 P C -0.204 177.083 177.300 -0.021 0.000 1.153 99 P CA -0.032 63.052 63.100 -0.027 0.000 0.777 99 P CB 0.477 32.164 31.700 -0.022 0.000 0.794 100 S N 1.364 117.051 115.700 -0.022 0.000 3.159 100 S HA -0.214 4.247 4.470 -0.015 0.000 0.375 100 S C 0.031 174.623 174.600 -0.015 0.000 1.068 100 S CA 0.843 59.033 58.200 -0.017 0.000 1.678 100 S CB -0.890 62.299 63.200 -0.018 0.000 1.160 100 S HN -0.283 7.962 8.310 -0.025 0.050 0.605 101 S N 3.553 119.246 115.700 -0.012 0.000 2.555 101 S HA -0.172 4.293 4.470 -0.009 0.000 0.293 101 S C 0.270 174.866 174.600 -0.008 0.000 1.248 101 S CA 1.284 59.479 58.200 -0.009 0.000 1.096 101 S CB 0.143 63.339 63.200 -0.007 0.000 0.881 101 S HN -0.141 8.162 8.310 -0.012 0.000 0.498 102 G N 0.000 108.796 108.800 -0.007 0.000 5.446 102 G HA2 0.000 nan 3.960 nan 0.000 0.244 102 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 102 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 102 G HN 0.000 8.286 8.290 -0.006 0.000 0.925