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 2hg6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSITSTDICQ AADALKGFVG FNRKTGRYIV RFSEDSFGMD VADDSITPTS DATA SEQUENCE EFVWSSVRDD VMRLGREQLQ ILLEQNINER LNIGEPLLVY LRRQDLPEIT DATA SEQUENCE AQRQLR 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 4.490 4.480 0.016 0.000 0.227 1 M C 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 S N 1.087 116.796 115.700 0.015 0.000 2.713 2 S HA 0.242 4.722 4.470 0.017 0.000 0.283 2 S C -0.635 173.977 174.600 0.021 0.000 1.161 2 S CA -0.684 57.526 58.200 0.016 0.000 0.999 2 S CB 0.870 64.078 63.200 0.013 0.000 1.039 2 S HN -0.483 7.834 8.310 0.013 0.000 0.548 3 I N 0.779 121.363 120.570 0.024 0.000 2.588 3 I HA 0.004 4.196 4.170 0.037 0.000 0.283 3 I C 0.502 176.629 176.117 0.017 0.000 1.119 3 I CA -0.143 61.174 61.300 0.029 0.000 1.419 3 I CB -0.858 37.163 38.000 0.035 0.000 1.394 3 I HN 0.046 8.269 8.210 0.022 0.000 0.562 4 T N 5.857 120.417 114.554 0.011 0.000 2.846 4 T HA 0.149 4.501 4.350 0.004 0.000 0.277 4 T C -0.504 174.192 174.700 -0.006 0.000 0.976 4 T CA -1.276 60.825 62.100 0.001 0.000 0.937 4 T CB 1.483 70.349 68.868 -0.004 0.000 1.128 4 T HN -0.114 8.134 8.240 0.013 0.000 0.552 5 S N -0.690 115.005 115.700 -0.008 0.000 2.632 5 S HA 0.071 4.537 4.470 -0.007 0.000 0.267 5 S C 1.748 176.336 174.600 -0.020 0.000 1.193 5 S CA 0.164 58.359 58.200 -0.009 0.000 1.003 5 S CB 0.690 63.887 63.200 -0.004 0.000 1.073 5 S HN -0.021 8.286 8.310 -0.005 0.000 0.553 6 T N 3.103 117.648 114.554 -0.016 0.000 2.869 6 T HA -0.351 3.981 4.350 -0.029 0.000 0.270 6 T C 1.389 176.078 174.700 -0.019 0.000 1.082 6 T CA 4.255 66.344 62.100 -0.019 0.000 1.123 6 T CB -0.333 68.531 68.868 -0.006 0.000 0.856 6 T HN 0.413 8.647 8.240 -0.009 0.000 0.499 7 D N 1.725 122.118 120.400 -0.013 0.000 2.271 7 D HA -0.237 4.404 4.640 0.000 0.000 0.207 7 D C 1.775 178.065 176.300 -0.018 0.000 0.983 7 D CA 3.027 57.023 54.000 -0.008 0.000 0.878 7 D CB -0.676 40.122 40.800 -0.004 0.000 0.920 7 D HN 0.202 8.525 8.370 -0.011 0.041 0.479 8 I N 0.394 120.936 120.570 -0.046 0.000 2.315 8 I HA -0.498 3.633 4.170 -0.065 0.000 0.251 8 I C 1.088 177.145 176.117 -0.100 0.000 1.125 8 I CA 2.869 64.115 61.300 -0.091 0.000 1.392 8 I CB -0.015 37.890 38.000 -0.158 0.000 1.065 8 I HN 0.088 8.107 8.210 -0.045 0.164 0.424 9 C N -2.500 116.765 119.300 -0.058 0.000 2.440 9 C HA -0.359 4.093 4.460 -0.013 0.000 0.278 9 C C 2.548 177.600 174.990 0.104 0.000 1.295 9 C CA 3.822 62.857 59.018 0.028 0.000 1.738 9 C CB -0.465 27.321 27.740 0.076 0.000 1.987 9 C HN 0.049 8.116 8.230 -0.050 0.133 0.492 10 Q N -0.490 119.346 119.800 0.060 0.000 2.172 10 Q HA -0.181 4.215 4.340 0.094 0.000 0.200 10 Q C 2.295 178.334 176.000 0.065 0.000 0.964 10 Q CA 2.274 58.118 55.803 0.067 0.000 0.855 10 Q CB -0.391 28.369 28.738 0.036 0.000 0.918 10 Q HN -0.422 7.739 8.270 0.028 0.126 0.444 11 A N -1.157 121.685 122.820 0.036 0.000 2.125 11 A HA -0.164 4.175 4.320 0.032 0.000 0.219 11 A C 1.556 179.167 177.584 0.045 0.000 1.156 11 A CA 2.163 54.218 52.037 0.029 0.000 0.671 11 A CB -0.891 18.113 19.000 0.007 0.000 0.794 11 A HN -0.016 8.040 8.150 0.017 0.104 0.459 12 A N -2.202 120.659 122.820 0.068 0.000 2.119 12 A HA -0.187 4.156 4.320 0.037 0.000 0.217 12 A C 0.846 178.527 177.584 0.162 0.000 1.153 12 A CA 2.077 54.166 52.037 0.088 0.000 0.692 12 A CB -0.163 18.878 19.000 0.068 0.000 0.799 12 A HN -0.530 7.500 8.150 0.075 0.165 0.458 13 D N -3.337 117.156 120.400 0.156 0.000 2.323 13 D HA -0.139 4.606 4.640 0.175 0.000 0.209 13 D C 0.815 177.164 176.300 0.081 0.000 0.973 13 D CA 1.645 55.726 54.000 0.134 0.000 0.874 13 D CB 0.494 41.357 40.800 0.104 0.000 0.930 13 D HN -0.244 8.034 8.370 0.133 0.173 0.521 14 A N -1.378 121.480 122.820 0.064 0.000 2.015 14 A HA -0.136 4.206 4.320 0.037 0.000 0.219 14 A C 0.341 177.949 177.584 0.040 0.000 1.163 14 A CA 1.444 53.507 52.037 0.043 0.000 0.646 14 A CB 0.073 19.093 19.000 0.034 0.000 0.806 14 A HN -0.699 7.325 8.150 0.068 0.167 0.448 15 L N -0.465 120.786 121.223 0.046 0.000 2.513 15 L HA -0.051 4.662 4.340 0.033 -0.353 0.272 15 L C -0.566 176.314 176.870 0.016 0.000 1.187 15 L CA 1.069 55.930 54.840 0.035 0.000 0.895 15 L CB -0.035 42.047 42.059 0.039 0.000 1.147 15 L HN -0.702 7.536 8.230 0.058 0.027 0.483 16 K N 1.478 121.884 120.400 0.011 0.000 2.426 16 K HA 0.812 5.080 4.320 -0.085 0.000 0.251 16 K C -0.914 175.647 176.600 -0.065 0.000 0.941 16 K CA -2.284 53.990 56.287 -0.021 0.000 0.808 16 K CB 3.859 36.389 32.500 0.050 0.000 1.265 16 K HN 0.749 8.908 8.250 0.034 0.111 0.432 17 G N -0.395 108.215 108.800 -0.316 0.000 2.348 17 G HA2 -0.108 3.469 3.960 -0.639 0.000 0.606 17 G HA3 -0.108 3.503 3.960 -0.582 0.000 0.606 17 G C -2.854 171.636 174.900 -0.683 0.000 1.466 17 G CA -0.225 44.523 45.100 -0.586 0.000 0.950 17 G HN 0.020 8.045 8.290 -0.442 0.000 0.657 18 F N 0.073 119.863 119.950 -0.266 0.000 2.402 18 F HA 0.347 4.936 4.527 -0.124 -0.137 0.355 18 F C -1.164 174.484 175.800 -0.252 0.000 1.123 18 F CA -0.990 56.910 58.000 -0.167 0.000 1.021 18 F CB 1.944 40.911 39.000 -0.056 0.000 1.160 18 F HN 0.650 8.723 8.300 -0.379 0.000 0.451 19 V N 4.754 124.542 119.914 -0.210 0.000 2.439 19 V HA 0.725 4.754 4.120 -0.428 -0.165 0.282 19 V C -1.635 174.174 176.094 -0.474 0.000 1.039 19 V CA -2.142 59.848 62.300 -0.518 0.000 0.913 19 V CB 2.436 33.693 31.823 -0.944 0.000 0.983 19 V HN 0.572 8.652 8.190 -0.183 0.000 0.460 20 G N 6.639 115.183 108.800 -0.426 0.000 2.696 20 G HA2 0.314 4.574 3.960 0.130 0.000 0.295 20 G HA3 0.314 4.127 3.960 -0.244 0.000 0.295 20 G C -3.179 171.715 174.900 -0.009 0.000 1.398 20 G CA -1.012 43.998 45.100 -0.149 0.000 0.920 20 G HN 0.857 8.778 8.290 -0.432 0.110 0.492 21 F N 2.558 122.570 119.950 0.104 0.000 2.413 21 F HA 0.465 5.292 4.527 0.209 -0.174 0.359 21 F C -1.684 174.028 175.800 -0.147 0.000 1.122 21 F CA -0.814 57.238 58.000 0.087 0.000 1.160 21 F CB 1.839 40.861 39.000 0.038 0.000 1.146 21 F HN 0.475 8.996 8.300 0.369 0.000 0.514 22 N N 5.941 124.320 118.700 -0.535 0.000 2.455 22 N HA 0.256 4.796 4.740 -0.334 0.000 0.280 22 N C 0.443 175.691 175.510 -0.437 0.000 1.055 22 N CA -1.013 51.795 53.050 -0.403 0.000 0.961 22 N CB 2.010 40.357 38.487 -0.233 0.000 1.121 22 N HN 0.001 8.031 8.380 -0.584 0.000 0.476 23 R N 2.453 122.854 120.500 -0.165 0.000 2.313 23 R HA -0.037 4.260 4.340 -0.072 0.000 0.199 23 R C 0.632 176.894 176.300 -0.063 0.000 0.958 23 R CA 1.920 57.983 56.100 -0.062 0.000 1.047 23 R CB -0.306 30.024 30.300 0.050 0.000 0.955 23 R HN 0.422 8.636 8.270 -0.094 0.000 0.481 24 K N 0.787 121.143 120.400 -0.074 0.000 2.044 24 K HA -0.102 4.208 4.320 -0.016 0.000 0.204 24 K C 1.330 177.895 176.600 -0.058 0.000 1.049 24 K CA 2.103 58.368 56.287 -0.038 0.000 0.945 24 K CB 0.393 32.888 32.500 -0.009 0.000 0.724 24 K HN -0.315 7.893 8.250 -0.093 -0.014 0.440 25 T N -6.511 107.980 114.554 -0.105 0.000 3.001 25 T HA 0.116 4.429 4.350 -0.061 0.000 0.251 25 T C 1.025 175.637 174.700 -0.146 0.000 1.040 25 T CA 0.034 62.074 62.100 -0.100 0.000 0.985 25 T CB 2.205 71.020 68.868 -0.088 0.000 1.011 25 T HN 0.130 8.774 8.240 -0.141 -0.488 0.509 26 G N 3.292 111.928 108.800 -0.273 0.000 2.298 26 G HA2 -0.399 3.312 3.960 -0.532 0.000 0.287 26 G HA3 -0.399 3.506 3.960 -0.092 0.000 0.287 26 G C -1.366 173.271 174.900 -0.438 0.000 1.075 26 G CA 0.467 45.362 45.100 -0.343 0.000 0.960 26 G HN -0.399 7.709 8.290 -0.304 0.000 0.502 27 R N -4.178 115.898 120.500 -0.707 0.000 2.764 27 R HA 0.250 4.538 4.340 -0.086 0.000 0.270 27 R C -2.704 173.422 176.300 -0.291 0.000 1.014 27 R CA -2.583 53.318 56.100 -0.333 0.000 0.904 27 R CB 2.382 32.617 30.300 -0.108 0.000 1.236 27 R HN -0.575 7.214 8.270 -0.802 0.000 0.466 28 Y N 2.642 122.897 120.300 -0.074 0.000 2.504 28 Y HA 0.044 4.716 4.550 -0.008 -0.126 0.351 28 Y C -0.804 175.044 175.900 -0.087 0.000 0.988 28 Y CA -0.845 57.251 58.100 -0.007 0.000 1.239 28 Y CB -0.470 38.046 38.460 0.094 0.000 1.128 28 Y HN 0.221 8.658 8.280 0.261 0.000 0.525 29 I N 0.917 121.380 120.570 -0.179 0.000 2.797 29 I HA 0.416 4.682 4.170 -0.161 -0.192 0.307 29 I C -1.680 174.285 176.117 -0.254 0.000 1.033 29 I CA -2.833 58.359 61.300 -0.180 0.000 1.071 29 I CB 3.254 41.204 38.000 -0.082 0.000 1.255 29 I HN 0.729 8.840 8.210 -0.164 0.000 0.445 30 V N 2.894 122.673 119.914 -0.225 0.000 2.394 30 V HA 0.328 4.415 4.120 -0.308 -0.152 0.282 30 V C -0.502 175.440 176.094 -0.254 0.000 1.031 30 V CA -1.031 61.096 62.300 -0.288 0.000 0.881 30 V CB 0.231 31.841 31.823 -0.355 0.000 0.982 30 V HN -0.196 8.118 8.190 -0.177 -0.231 0.451 31 R N 3.547 123.918 120.500 -0.215 0.000 2.912 31 R HA 0.346 4.561 4.340 -0.207 0.000 0.262 31 R C -0.206 175.924 176.300 -0.284 0.000 1.057 31 R CA -2.853 53.142 56.100 -0.176 0.000 0.981 31 R CB 3.270 33.587 30.300 0.028 0.000 1.201 31 R HN 0.790 8.870 8.270 -0.139 0.106 0.484 32 F N -1.935 118.109 119.950 0.157 0.000 2.682 32 F HA 0.166 4.934 4.527 0.401 0.000 0.308 32 F C 0.235 176.181 175.800 0.244 0.000 1.093 32 F CA -0.070 58.081 58.000 0.251 0.000 1.244 32 F CB 0.879 39.945 39.000 0.110 0.000 1.052 32 F HN 0.361 8.781 8.300 0.199 0.000 0.573 33 S N 0.686 116.505 115.700 0.197 0.000 2.640 33 S HA 0.280 4.772 4.470 0.037 0.000 0.320 33 S C -0.024 174.498 174.600 -0.130 0.000 1.097 33 S CA -0.568 57.640 58.200 0.013 0.000 1.092 33 S CB 0.968 64.146 63.200 -0.037 0.000 0.988 33 S HN -0.356 7.978 8.310 0.131 0.055 0.470 34 E N 5.617 125.671 120.200 -0.242 0.000 2.268 34 E HA -0.330 3.932 4.350 -0.147 0.000 0.195 34 E C 0.714 177.240 176.600 -0.123 0.000 0.995 34 E CA 2.815 59.071 56.400 -0.240 0.000 0.836 34 E CB -0.063 29.390 29.700 -0.412 0.000 0.763 34 E HN 0.821 9.007 8.360 -0.289 0.000 0.491 35 D N -3.151 117.168 120.400 -0.135 0.000 2.349 35 D HA -0.136 4.464 4.640 -0.066 0.000 0.224 35 D C 0.499 176.713 176.300 -0.143 0.000 1.029 35 D CA 1.283 55.223 54.000 -0.100 0.000 0.879 35 D CB -0.754 39.998 40.800 -0.079 0.000 0.906 35 D HN 0.309 8.548 8.370 -0.142 0.046 0.528 36 S N -0.963 114.565 115.700 -0.287 0.000 2.461 36 S HA -0.171 4.130 4.470 -0.282 0.000 0.228 36 S C 0.072 174.384 174.600 -0.479 0.000 1.005 36 S CA 1.722 59.648 58.200 -0.457 0.000 0.942 36 S CB 0.837 63.607 63.200 -0.716 0.000 0.776 36 S HN -0.518 7.519 8.310 -0.304 0.091 0.514 37 F N 2.165 122.103 119.950 -0.020 0.000 2.436 37 F HA 0.148 4.671 4.527 -0.007 0.000 0.340 37 F C -0.313 175.483 175.800 -0.007 0.000 1.113 37 F CA -0.281 57.713 58.000 -0.010 0.000 1.022 37 F CB 1.189 40.186 39.000 -0.005 0.000 1.128 37 F HN -0.955 7.206 8.300 -0.169 0.038 0.466 38 G N 2.008 110.917 108.800 0.182 0.000 2.992 38 G HA2 0.068 4.077 3.960 0.081 0.000 0.195 38 G HA3 0.068 4.073 3.960 0.075 0.000 0.195 38 G C 0.304 175.262 174.900 0.096 0.000 2.032 38 G CA -0.061 45.101 45.100 0.103 0.000 0.831 38 G HN 0.187 8.598 8.290 0.203 0.000 0.647 39 M N -2.938 116.706 119.600 0.073 0.000 2.428 39 M HA 0.230 4.742 4.480 0.053 0.000 0.239 39 M C -0.384 175.950 176.300 0.058 0.000 1.121 39 M CA 1.337 56.670 55.300 0.056 0.000 1.019 39 M CB 0.631 33.255 32.600 0.041 0.000 1.485 39 M HN -0.247 8.084 8.290 0.068 0.000 0.484 40 D N 0.227 120.673 120.400 0.076 0.000 2.347 40 D HA 0.065 4.737 4.640 0.054 0.000 0.213 40 D C -1.418 174.906 176.300 0.040 0.000 0.985 40 D CA 1.345 55.384 54.000 0.065 0.000 0.879 40 D CB 0.687 41.536 40.800 0.083 0.000 0.919 40 D HN 0.223 8.588 8.370 0.098 0.064 0.526 41 V N -1.860 118.072 119.914 0.029 0.000 2.638 41 V HA 0.158 4.272 4.120 -0.010 0.000 0.306 41 V C -1.341 174.757 176.094 0.006 0.000 1.052 41 V CA -2.137 60.140 62.300 -0.039 0.000 0.885 41 V CB 2.552 34.197 31.823 -0.297 0.000 0.999 41 V HN -0.960 7.216 8.190 0.068 0.054 0.424 42 A N 6.380 129.210 122.820 0.018 0.000 2.454 42 A HA -0.055 4.281 4.320 0.027 0.000 0.260 42 A C 0.164 177.766 177.584 0.031 0.000 1.106 42 A CA 0.203 52.255 52.037 0.024 0.000 0.780 42 A CB 0.674 19.684 19.000 0.016 0.000 1.044 42 A HN 0.162 8.331 8.150 0.031 0.000 0.498 43 D N 3.406 123.829 120.400 0.039 0.000 2.264 43 D HA -0.279 4.393 4.640 0.054 0.000 0.208 43 D C 1.292 177.626 176.300 0.058 0.000 0.966 43 D CA 2.427 56.456 54.000 0.049 0.000 0.864 43 D CB -0.052 40.773 40.800 0.042 0.000 0.933 43 D HN 0.623 9.015 8.370 0.036 0.000 0.499 44 D N -1.596 118.836 120.400 0.052 0.000 2.264 44 D HA -0.174 4.507 4.640 0.069 0.000 0.208 44 D C 0.730 177.085 176.300 0.091 0.000 0.966 44 D CA 2.109 56.147 54.000 0.063 0.000 0.864 44 D CB -0.217 40.607 40.800 0.040 0.000 0.933 44 D HN 0.299 8.663 8.370 0.040 0.031 0.499 45 S N -1.954 113.801 115.700 0.091 0.000 2.593 45 S HA 0.060 4.621 4.470 0.152 0.000 0.217 45 S C -1.298 173.436 174.600 0.223 0.000 0.966 45 S CA 1.095 59.383 58.200 0.147 0.000 0.914 45 S CB 0.935 64.199 63.200 0.107 0.000 0.776 45 S HN -0.274 7.906 8.310 0.067 0.170 0.523 46 I N 3.315 123.972 120.570 0.144 0.000 2.312 46 I HA 0.268 4.762 4.170 0.106 -0.260 0.291 46 I C -0.769 175.454 176.117 0.176 0.000 1.031 46 I CA -0.023 61.354 61.300 0.129 0.000 1.293 46 I CB 0.319 38.377 38.000 0.096 0.000 1.403 46 I HN -0.793 7.294 8.210 0.112 0.189 0.484 47 T N 9.595 124.261 114.554 0.186 0.000 2.971 47 T HA 0.518 5.027 4.350 0.265 0.000 0.304 47 T C -2.668 172.153 174.700 0.202 0.000 1.038 47 T CA -2.348 59.900 62.100 0.247 0.000 1.007 47 T CB 1.964 71.049 68.868 0.362 0.000 1.055 47 T HN 0.664 8.963 8.240 0.098 0.000 0.451 48 P HA 0.072 4.626 4.420 -0.166 -0.233 0.262 48 P C 0.754 178.094 177.300 0.067 0.000 1.199 48 P CA -0.258 62.872 63.100 0.050 0.000 0.763 48 P CB 0.192 31.934 31.700 0.071 0.000 0.790 49 T N 6.556 121.078 114.554 -0.054 0.000 2.977 49 T HA -0.400 4.032 4.350 0.136 0.000 0.271 49 T C 1.340 176.122 174.700 0.137 0.000 1.105 49 T CA 2.805 64.926 62.100 0.034 0.000 1.116 49 T CB -0.163 68.650 68.868 -0.091 0.000 0.878 49 T HN 0.772 8.900 8.240 -0.187 0.000 0.509 50 S N 0.368 116.123 115.700 0.092 0.000 2.370 50 S HA -0.321 4.234 4.470 0.141 0.000 0.226 50 S C 0.579 175.360 174.600 0.302 0.000 1.033 50 S CA 3.835 62.126 58.200 0.152 0.000 1.011 50 S CB -0.198 63.057 63.200 0.092 0.000 0.852 50 S HN 0.173 8.439 8.310 0.009 0.050 0.457 51 E N -1.114 119.268 120.200 0.304 0.000 2.489 51 E HA -0.026 4.705 4.350 0.636 0.000 0.204 51 E C 2.361 179.189 176.600 0.381 0.000 1.006 51 E CA -0.321 56.317 56.400 0.397 0.000 0.936 51 E CB 0.181 30.023 29.700 0.236 0.000 1.002 51 E HN -0.608 7.784 8.360 0.237 0.110 0.488 52 F N 1.879 121.932 119.950 0.170 0.000 2.234 52 F HA -0.286 4.327 4.527 0.144 0.000 0.299 52 F C 0.554 176.410 175.800 0.093 0.000 1.087 52 F CA 2.993 61.071 58.000 0.129 0.000 1.340 52 F CB 0.643 39.702 39.000 0.097 0.000 1.031 52 F HN -0.433 7.942 8.300 0.410 0.172 0.500 53 V N -7.301 112.669 119.914 0.094 0.000 3.217 53 V HA -0.100 3.940 4.120 -0.133 0.000 0.264 53 V C -0.803 175.126 176.094 -0.275 0.000 1.135 53 V CA -0.033 62.185 62.300 -0.138 0.000 1.142 53 V CB -0.928 30.778 31.823 -0.194 0.000 0.754 53 V HN -0.835 7.457 8.190 0.212 0.025 0.484 54 W N -0.068 121.219 121.300 -0.022 0.000 2.335 54 W HA 0.156 4.935 4.660 -0.007 -0.123 0.307 54 W C -0.368 176.115 176.519 -0.060 0.000 1.117 54 W CA -0.923 56.409 57.345 -0.021 0.000 1.228 54 W CB 1.206 30.669 29.460 0.004 0.000 1.240 54 W HN -0.636 7.486 8.180 0.214 0.186 0.468 55 S N 5.361 121.156 115.700 0.157 0.000 2.520 55 S HA 0.395 4.885 4.470 0.034 0.000 0.324 55 S C -0.228 174.431 174.600 0.099 0.000 1.069 55 S CA -1.368 56.871 58.200 0.065 0.000 1.121 55 S CB 0.679 63.874 63.200 -0.009 0.000 0.971 55 S HN 1.034 9.330 8.310 0.163 0.111 0.463 56 S N 7.909 123.657 115.700 0.080 0.000 2.465 56 S HA 0.081 4.756 4.470 0.079 -0.158 0.280 56 S C 0.365 174.987 174.600 0.037 0.000 1.232 56 S CA 0.185 58.421 58.200 0.061 0.000 1.066 56 S CB -0.109 63.115 63.200 0.040 0.000 0.929 56 S HN 0.676 9.027 8.310 0.069 0.000 0.494 57 V N 0.726 120.664 119.914 0.039 0.000 3.307 57 V HA 0.273 4.403 4.120 0.018 0.000 0.253 57 V C -0.002 176.102 176.094 0.018 0.000 1.149 57 V CA 0.049 62.364 62.300 0.025 0.000 1.112 57 V CB 0.537 32.376 31.823 0.027 0.000 0.777 57 V HN 0.496 8.717 8.190 0.051 0.000 0.464 58 R N 0.573 121.084 120.500 0.019 0.000 3.151 58 R HA 0.269 4.614 4.340 0.009 0.000 0.231 58 R C -0.612 175.692 176.300 0.008 0.000 1.511 58 R CA -1.525 54.581 56.100 0.011 0.000 1.047 58 R CB 1.168 31.474 30.300 0.010 0.000 1.565 58 R HN -0.697 7.588 8.270 0.026 0.000 0.513 59 D N -0.427 119.974 120.400 0.002 0.000 2.077 59 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 59 D C 0.308 176.603 176.300 -0.009 0.000 0.989 59 D CA 2.594 56.593 54.000 -0.002 0.000 0.831 59 D CB 0.191 40.989 40.800 -0.004 0.000 0.979 59 D HN 0.120 8.491 8.370 0.002 0.000 0.449 60 D N -3.200 117.191 120.400 -0.014 0.000 2.395 60 D HA 0.148 4.764 4.640 -0.039 0.000 0.213 60 D C -1.257 175.024 176.300 -0.032 0.000 1.110 60 D CA 0.171 54.153 54.000 -0.030 0.000 0.835 60 D CB 0.959 41.739 40.800 -0.033 0.000 0.965 60 D HN -0.061 8.302 8.370 -0.010 0.000 0.505 61 V N 1.254 121.164 119.914 -0.008 0.000 2.311 61 V HA 0.186 4.467 4.120 -0.001 -0.161 0.275 61 V C -1.695 174.424 176.094 0.041 0.000 1.022 61 V CA -0.403 61.904 62.300 0.011 0.000 0.830 61 V CB 0.159 31.994 31.823 0.020 0.000 1.012 61 V HN -0.345 7.776 8.190 -0.002 0.068 0.452 62 M N 7.616 127.256 119.600 0.066 0.000 2.404 62 M HA 0.447 5.149 4.480 0.146 -0.134 0.338 62 M C -1.274 175.215 176.300 0.314 0.000 1.150 62 M CA -0.670 54.739 55.300 0.181 0.000 1.016 62 M CB 3.175 35.890 32.600 0.192 0.000 1.672 62 M HN 1.054 9.252 8.290 0.023 0.106 0.448 63 R N 0.727 121.388 120.500 0.268 0.000 2.514 63 R HA 0.466 5.062 4.340 0.235 -0.115 0.301 63 R C -1.255 175.113 176.300 0.113 0.000 0.962 63 R CA -1.418 54.801 56.100 0.198 0.000 0.882 63 R CB 2.900 33.258 30.300 0.096 0.000 1.143 63 R HN 0.971 9.245 8.270 0.207 0.121 0.452 64 L N 5.419 126.612 121.223 -0.049 0.000 2.385 64 L HA 0.244 4.416 4.340 -0.550 -0.163 0.281 64 L C -0.164 176.630 176.870 -0.127 0.000 1.106 64 L CA -0.624 54.020 54.840 -0.326 0.000 0.856 64 L CB 0.336 42.126 42.059 -0.449 0.000 1.186 64 L HN 0.279 8.526 8.230 0.028 0.000 0.453 65 G N 5.957 114.666 108.800 -0.152 0.000 2.546 65 G HA2 0.293 4.255 3.960 -0.088 0.000 0.320 65 G HA3 0.293 4.186 3.960 -0.112 0.000 0.320 65 G C -0.357 174.473 174.900 -0.116 0.000 0.984 65 G CA -0.686 44.346 45.100 -0.112 0.000 1.183 65 G HN 0.675 8.842 8.290 -0.205 0.000 0.443 66 R N 5.064 125.482 120.500 -0.137 0.000 2.237 66 R HA -0.292 3.988 4.340 -0.100 0.000 0.219 66 R C 0.967 177.198 176.300 -0.115 0.000 1.080 66 R CA 2.400 58.397 56.100 -0.170 0.000 0.995 66 R CB -0.316 29.718 30.300 -0.444 0.000 0.875 66 R HN 0.167 8.346 8.270 -0.153 0.000 0.462 67 E N -0.782 119.362 120.200 -0.093 0.000 2.265 67 E HA -0.229 4.090 4.350 -0.052 0.000 0.196 67 E C 1.842 178.444 176.600 0.003 0.000 0.996 67 E CA 2.374 58.745 56.400 -0.049 0.000 0.832 67 E CB -1.364 28.309 29.700 -0.045 0.000 0.756 67 E HN 0.522 8.778 8.360 -0.105 0.041 0.491 68 Q N -0.903 118.903 119.800 0.009 0.000 2.170 68 Q HA -0.236 4.212 4.340 0.180 0.000 0.203 68 Q C 2.227 178.317 176.000 0.149 0.000 0.976 68 Q CA 2.219 58.093 55.803 0.118 0.000 0.858 68 Q CB -0.558 28.227 28.738 0.078 0.000 0.907 68 Q HN -0.183 7.913 8.270 -0.039 0.151 0.433 69 L N -2.508 118.754 121.223 0.064 0.000 2.191 69 L HA -0.316 4.064 4.340 0.066 0.000 0.212 69 L C 1.989 178.886 176.870 0.045 0.000 1.103 69 L CA 2.960 57.829 54.840 0.049 0.000 0.769 69 L CB -0.676 41.391 42.059 0.014 0.000 0.908 69 L HN -0.313 7.784 8.230 0.019 0.145 0.438 70 Q N -1.728 118.097 119.800 0.042 0.000 2.224 70 Q HA -0.344 4.011 4.340 0.024 0.000 0.203 70 Q C 2.386 178.424 176.000 0.064 0.000 0.970 70 Q CA 2.842 58.668 55.803 0.039 0.000 0.865 70 Q CB -0.090 28.664 28.738 0.027 0.000 0.922 70 Q HN -0.373 7.771 8.270 0.035 0.148 0.445 71 I N -0.630 120.005 120.570 0.109 0.000 2.394 71 I HA -0.392 3.855 4.170 0.128 0.000 0.251 71 I C 1.628 177.784 176.117 0.066 0.000 1.136 71 I CA 3.083 64.465 61.300 0.136 0.000 1.425 71 I CB -0.174 37.984 38.000 0.262 0.000 1.079 71 I HN -0.472 7.683 8.210 0.130 0.133 0.425 72 L N -1.867 119.383 121.223 0.045 0.000 2.179 72 L HA -0.284 4.032 4.340 -0.041 0.000 0.208 72 L C 2.097 178.970 176.870 0.005 0.000 1.096 72 L CA 2.147 56.986 54.840 -0.001 0.000 0.779 72 L CB -0.602 41.459 42.059 0.004 0.000 0.922 72 L HN -0.802 7.357 8.230 0.074 0.115 0.443 73 L N -0.643 120.592 121.223 0.019 0.000 2.131 73 L HA -0.350 3.996 4.340 0.011 0.000 0.210 73 L C 1.162 178.041 176.870 0.015 0.000 1.092 73 L CA 3.210 58.059 54.840 0.015 0.000 0.759 73 L CB -0.388 41.681 42.059 0.017 0.000 0.903 73 L HN 0.164 8.200 8.230 0.030 0.212 0.435 74 E N -2.461 117.753 120.200 0.022 0.000 2.110 74 E HA -0.273 4.091 4.350 0.022 0.000 0.193 74 E C 1.672 178.276 176.600 0.007 0.000 0.988 74 E CA 2.170 58.584 56.400 0.023 0.000 0.804 74 E CB -0.605 29.121 29.700 0.043 0.000 0.745 74 E HN -0.472 7.792 8.360 0.032 0.116 0.458 75 Q N -3.282 116.515 119.800 -0.006 0.000 2.187 75 Q HA -0.065 4.263 4.340 -0.020 0.000 0.199 75 Q C 0.594 176.590 176.000 -0.007 0.000 0.957 75 Q CA 0.039 55.830 55.803 -0.020 0.000 0.857 75 Q CB 0.683 29.392 28.738 -0.048 0.000 0.929 75 Q HN -0.633 7.499 8.270 -0.007 0.134 0.453 76 N N -2.834 115.865 118.700 -0.001 0.000 2.800 76 N HA -0.346 4.398 4.740 0.006 0.000 0.250 76 N C -1.283 174.231 175.510 0.008 0.000 1.078 76 N CA 1.211 54.264 53.050 0.005 0.000 0.804 76 N CB 0.039 38.530 38.487 0.006 0.000 1.135 76 N HN -0.128 8.174 8.380 -0.002 0.076 0.565 77 I N -4.876 115.698 120.570 0.008 0.000 2.442 77 I HA 0.266 4.448 4.170 0.020 0.000 0.279 77 I C -1.028 175.103 176.117 0.023 0.000 1.081 77 I CA -2.117 59.194 61.300 0.019 0.000 1.197 77 I CB -1.724 36.293 38.000 0.029 0.000 1.394 77 I HN -0.397 7.757 8.210 -0.000 0.056 0.488 78 N N 6.924 125.637 118.700 0.021 0.000 2.216 78 N HA -0.274 4.478 4.740 0.020 0.000 0.183 78 N C 1.438 176.965 175.510 0.028 0.000 1.017 78 N CA 4.271 57.334 53.050 0.022 0.000 0.861 78 N CB 0.065 38.563 38.487 0.018 0.000 0.986 78 N HN 0.249 8.640 8.380 0.018 0.000 0.428 79 E N -1.539 118.679 120.200 0.029 0.000 2.216 79 E HA -0.211 4.154 4.350 0.024 0.000 0.192 79 E C 1.138 177.765 176.600 0.045 0.000 0.988 79 E CA 2.012 58.429 56.400 0.028 0.000 0.834 79 E CB -0.207 29.503 29.700 0.018 0.000 0.772 79 E HN 0.366 8.742 8.360 0.026 0.000 0.479 80 R N -0.995 119.546 120.500 0.068 0.000 2.066 80 R HA -0.183 4.222 4.340 0.108 0.000 0.232 80 R C 1.117 177.541 176.300 0.207 0.000 1.131 80 R CA 2.010 58.193 56.100 0.138 0.000 0.955 80 R CB -0.094 30.303 30.300 0.162 0.000 0.851 80 R HN -0.248 8.034 8.270 0.056 0.022 0.432 81 L N -4.547 116.747 121.223 0.120 0.000 2.313 81 L HA -0.003 4.582 4.340 0.117 -0.174 0.214 81 L C -0.520 176.391 176.870 0.068 0.000 1.119 81 L CA 0.520 55.410 54.840 0.082 0.000 0.809 81 L CB 0.687 42.753 42.059 0.011 0.000 0.933 81 L HN -0.535 7.742 8.230 0.079 0.000 0.449 82 N N -2.510 116.224 118.700 0.056 0.000 2.699 82 N HA -0.358 4.432 4.740 0.031 -0.032 0.257 82 N C -1.393 174.137 175.510 0.032 0.000 1.077 82 N CA 0.633 53.706 53.050 0.038 0.000 0.702 82 N CB -1.448 37.061 38.487 0.036 0.000 0.886 82 N HN -0.490 7.764 8.380 0.059 0.161 0.549 83 I N 0.018 120.605 120.570 0.029 0.000 2.379 83 I HA -0.073 4.115 4.170 0.030 0.000 0.290 83 I C 0.001 176.134 176.117 0.026 0.000 1.063 83 I CA 0.062 61.379 61.300 0.028 0.000 1.351 83 I CB -0.221 37.795 38.000 0.027 0.000 1.410 83 I HN -0.125 8.102 8.210 0.029 0.000 0.505 84 G N 6.966 115.782 108.800 0.027 0.000 2.614 84 G HA2 -0.052 3.920 3.960 0.020 0.000 0.239 84 G HA3 -0.052 3.920 3.960 0.021 0.000 0.239 84 G C 0.082 174.997 174.900 0.024 0.000 1.240 84 G CA -0.665 44.448 45.100 0.023 0.000 0.842 84 G HN -0.039 8.269 8.290 0.029 0.000 0.584 85 E N 1.741 121.953 120.200 0.020 0.000 2.077 85 E HA -0.265 4.100 4.350 0.024 0.000 0.193 85 E C -0.011 176.605 176.600 0.027 0.000 0.989 85 E CA 4.819 61.232 56.400 0.022 0.000 0.800 85 E CB -1.235 28.475 29.700 0.016 0.000 0.746 85 E HN 0.555 8.925 8.360 0.017 0.000 0.452 86 P HA -0.198 4.234 4.420 0.020 0.000 0.218 86 P C 0.846 178.173 177.300 0.045 0.000 1.146 86 P CA 2.945 66.055 63.100 0.015 0.000 0.813 86 P CB -0.401 31.290 31.700 -0.015 0.000 0.778 87 L N -4.859 116.394 121.223 0.050 0.000 2.131 87 L HA -0.201 4.226 4.340 0.146 0.000 0.206 87 L C 1.862 178.794 176.870 0.104 0.000 1.087 87 L CA 2.514 57.411 54.840 0.094 0.000 0.767 87 L CB -0.715 41.379 42.059 0.059 0.000 0.917 87 L HN -0.849 7.242 8.230 0.033 0.159 0.441 88 L N -2.320 118.941 121.223 0.063 0.000 2.046 88 L HA -0.324 4.039 4.340 0.039 0.000 0.208 88 L C 2.096 178.997 176.870 0.052 0.000 1.077 88 L CA 3.089 57.957 54.840 0.046 0.000 0.747 88 L CB -0.430 41.648 42.059 0.031 0.000 0.896 88 L HN -0.412 7.752 8.230 0.050 0.097 0.432 89 V N -5.746 114.208 119.914 0.067 0.000 2.548 89 V HA -0.316 3.831 4.120 0.045 0.000 0.249 89 V C 1.254 177.416 176.094 0.112 0.000 1.055 89 V CA 2.690 65.031 62.300 0.069 0.000 1.065 89 V CB -0.467 31.392 31.823 0.060 0.000 0.681 89 V HN -0.228 8.002 8.190 0.066 0.000 0.462 90 Y N 2.774 123.064 120.300 -0.018 0.000 2.333 90 Y HA -0.017 4.796 4.550 -0.023 -0.277 0.290 90 Y C 2.055 177.938 175.900 -0.028 0.000 1.144 90 Y CA 1.793 59.877 58.100 -0.027 0.000 1.228 90 Y CB -0.586 37.849 38.460 -0.040 0.000 0.985 90 Y HN -0.509 7.815 8.280 0.218 0.087 0.542 91 L N -2.552 118.646 121.223 -0.042 0.000 2.191 91 L HA -0.298 3.920 4.340 -0.204 0.000 0.212 91 L C 1.015 177.819 176.870 -0.109 0.000 1.103 91 L CA 2.675 57.446 54.840 -0.115 0.000 0.769 91 L CB -0.210 41.824 42.059 -0.042 0.000 0.908 91 L HN -0.338 7.795 8.230 0.053 0.129 0.438 92 R N -3.298 117.167 120.500 -0.058 0.000 2.009 92 R HA 0.156 4.465 4.340 -0.051 0.000 0.206 92 R C 1.024 177.298 176.300 -0.043 0.000 1.356 92 R CA 1.311 57.386 56.100 -0.042 0.000 1.088 92 R CB 1.221 31.514 30.300 -0.010 0.000 0.959 92 R HN -0.228 7.854 8.270 -0.020 0.176 0.469 93 R N -3.046 117.455 120.500 0.000 0.000 3.018 93 R HA 0.264 4.601 4.340 -0.004 0.000 0.243 93 R C -2.456 173.910 176.300 0.110 0.000 1.315 93 R CA -0.860 55.255 56.100 0.025 0.000 1.039 93 R CB 3.926 34.243 30.300 0.029 0.000 1.315 93 R HN 0.202 8.486 8.270 0.023 0.000 0.492 94 Q N -2.225 117.653 119.800 0.131 0.000 2.482 94 Q HA 0.265 4.774 4.340 0.283 0.000 0.286 94 Q C -1.803 174.264 176.000 0.112 0.000 1.007 94 Q CA -1.411 54.527 55.803 0.225 0.000 0.801 94 Q CB 2.011 30.983 28.738 0.390 0.000 1.455 94 Q HN 0.032 8.351 8.270 0.082 0.000 0.398 95 D N 1.310 121.753 120.400 0.072 0.000 2.214 95 D HA -0.110 4.551 4.640 0.035 0.000 0.217 95 D C -0.830 175.490 176.300 0.033 0.000 0.973 95 D CA 1.346 55.366 54.000 0.033 0.000 0.880 95 D CB 0.337 41.139 40.800 0.004 0.000 1.031 95 D HN 0.292 8.696 8.370 0.058 0.000 0.468 96 L N 1.510 122.742 121.223 0.015 0.000 2.281 96 L HA 0.419 4.779 4.340 0.033 0.000 0.285 96 L C -0.589 176.340 176.870 0.099 0.000 1.074 96 L CA -2.529 52.328 54.840 0.029 0.000 0.817 96 L CB -1.270 40.782 42.059 -0.012 0.000 1.168 96 L HN -0.192 8.022 8.230 -0.026 0.000 0.434 97 P HA -0.195 4.294 4.420 0.115 0.000 0.214 97 P C -0.758 176.643 177.300 0.168 0.000 1.169 97 P CA 1.756 64.924 63.100 0.113 0.000 0.908 97 P CB 0.384 32.122 31.700 0.063 0.000 0.791 98 E N -3.747 116.533 120.200 0.133 0.000 2.218 98 E HA 0.392 4.897 4.350 0.258 0.000 0.263 98 E C -0.950 175.717 176.600 0.112 0.000 0.879 98 E CA -1.703 54.789 56.400 0.153 0.000 0.762 98 E CB 2.829 32.582 29.700 0.089 0.000 1.166 98 E HN -0.332 8.085 8.360 0.094 0.000 0.415 99 I N 7.069 127.688 120.570 0.081 0.000 2.494 99 I HA -0.077 4.110 4.170 0.028 0.000 0.289 99 I C -0.879 175.347 176.117 0.182 0.000 1.106 99 I CA 0.758 62.073 61.300 0.025 0.000 1.369 99 I CB -0.650 37.252 38.000 -0.164 0.000 1.410 99 I HN 0.060 8.365 8.210 0.159 0.000 0.523 100 T N 5.802 120.478 114.554 0.204 0.000 2.779 100 T HA 0.691 5.423 4.350 0.322 -0.188 0.280 100 T C -1.167 173.660 174.700 0.211 0.000 0.987 100 T CA -2.494 59.747 62.100 0.236 0.000 0.966 100 T CB 0.992 69.936 68.868 0.127 0.000 0.933 100 T HN -0.159 8.164 8.240 0.139 0.000 0.442 101 A N 6.051 128.980 122.820 0.182 0.000 2.319 101 A HA 0.537 4.849 4.320 -0.013 0.000 0.310 101 A C -2.433 175.109 177.584 -0.070 0.000 1.152 101 A CA -0.976 51.035 52.037 -0.044 0.000 0.783 101 A CB 1.949 20.711 19.000 -0.397 0.000 1.184 101 A HN 0.716 9.028 8.150 0.271 0.000 0.474 102 Q N 3.232 123.001 119.800 -0.052 0.000 2.345 102 Q HA 1.133 5.768 4.340 -0.063 -0.333 0.275 102 Q C -0.957 175.013 176.000 -0.049 0.000 1.063 102 Q CA -1.643 54.133 55.803 -0.046 0.000 0.819 102 Q CB 3.753 32.483 28.738 -0.013 0.000 1.356 102 Q HN 0.296 8.543 8.270 -0.039 0.000 0.418 103 R N 2.720 123.189 120.500 -0.052 0.000 2.532 103 R HA 0.409 4.726 4.340 -0.038 0.000 0.297 103 R C -1.318 174.963 176.300 -0.031 0.000 0.984 103 R CA -0.350 55.723 56.100 -0.044 0.000 0.884 103 R CB 1.504 31.769 30.300 -0.057 0.000 1.182 103 R HN 0.173 8.411 8.270 -0.054 0.000 0.442 104 Q N 1.789 121.575 119.800 -0.023 0.000 2.413 104 Q HA 0.258 4.587 4.340 -0.018 0.000 0.276 104 Q C -1.061 174.929 176.000 -0.015 0.000 1.099 104 Q CA -0.762 55.031 55.803 -0.017 0.000 0.814 104 Q CB 1.058 29.789 28.738 -0.012 0.000 1.379 104 Q HN 0.086 8.343 8.270 -0.023 0.000 0.436 105 L N -1.109 120.106 121.223 -0.013 0.000 3.267 105 L HA 0.267 4.600 4.340 -0.011 0.000 0.289 105 L C 0.064 176.929 176.870 -0.008 0.000 1.260 105 L CA 0.084 54.918 54.840 -0.011 0.000 1.034 105 L CB 0.489 42.541 42.059 -0.011 0.000 1.413 105 L HN 0.084 8.306 8.230 -0.012 0.000 0.594 106 R N 0.000 120.496 120.500 -0.007 0.000 2.786 106 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 106 R CA 0.000 56.097 56.100 -0.006 0.000 0.921 106 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 106 R HN 0.000 8.201 8.270 -0.008 0.064 0.535