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 1ak8_1_A DATA FIRST_RESID 0 DATA SEQUENCE MADQLTEEQI AEFKEAFSLF DKDGDGTITT KELGTVMRSL GQNPTEAELQ DATA SEQUENCE DMINEVDADG NGTIDFPEFL TMMARK 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 0 M HA 0.000 4.486 4.480 0.010 0.000 0.000 0 M C 0.000 176.308 176.300 0.013 0.000 0.000 0 M CA 0.000 55.307 55.300 0.011 0.000 0.000 0 M CB 0.000 32.606 32.600 0.011 0.000 0.000 1 A N -0.462 122.368 122.820 0.017 0.000 2.529 1 A HA 0.237 4.568 4.320 0.018 0.000 0.296 1 A C -2.335 175.264 177.584 0.026 0.000 1.205 1 A CA -0.390 51.658 52.037 0.019 0.000 0.671 1 A CB 1.643 20.654 19.000 0.018 0.000 1.301 1 A HN -0.451 7.710 8.150 0.018 0.000 0.450 2 D N -1.849 118.569 120.400 0.030 0.000 2.592 2 D HA 0.194 4.860 4.640 0.043 0.000 0.259 2 D C -1.227 175.097 176.300 0.040 0.000 1.144 2 D CA -0.362 53.662 54.000 0.040 0.000 1.080 2 D CB 2.000 42.827 40.800 0.045 0.000 1.225 2 D HN -0.042 8.344 8.370 0.027 0.000 0.619 3 Q N -0.998 118.832 119.800 0.051 0.000 2.776 3 Q HA 0.058 4.423 4.340 0.042 0.000 0.248 3 Q C -2.236 173.800 176.000 0.061 0.000 0.990 3 Q CA -0.335 55.497 55.803 0.047 0.000 0.953 3 Q CB 2.446 31.206 28.738 0.037 0.000 1.801 3 Q HN 0.013 8.322 8.270 0.064 0.000 0.448 4 L N -1.831 119.425 121.223 0.056 0.000 2.332 4 L HA 0.046 4.610 4.340 0.088 -0.171 0.219 4 L C 1.051 177.952 176.870 0.051 0.000 1.199 4 L CA 1.110 55.988 54.840 0.063 0.000 0.830 4 L CB -0.314 41.775 42.059 0.050 0.000 1.192 4 L HN 0.091 8.349 8.230 0.046 0.000 0.571 5 T N -6.086 108.491 114.554 0.038 0.000 0.572 5 T HA -0.403 3.944 4.350 -0.005 0.000 0.774 5 T C 0.835 175.546 174.700 0.019 0.000 0.992 5 T CA 1.742 63.850 62.100 0.014 0.000 4.077 5 T CB -1.064 67.811 68.868 0.011 0.000 2.303 5 T HN 0.054 8.318 8.240 0.039 0.000 0.398 6 E N 1.207 121.413 120.200 0.010 0.000 2.082 6 E HA -0.496 3.856 4.350 0.004 0.000 0.215 6 E C 1.974 178.608 176.600 0.057 0.000 1.048 6 E CA 3.528 59.940 56.400 0.021 0.000 0.869 6 E CB -0.375 29.337 29.700 0.020 0.000 0.773 6 E HN 0.320 8.682 8.360 0.003 0.000 0.466 7 E N -1.912 118.323 120.200 0.057 0.000 2.108 7 E HA -0.433 3.959 4.350 0.070 0.000 0.203 7 E C 2.452 179.123 176.600 0.117 0.000 1.022 7 E CA 2.883 59.328 56.400 0.074 0.000 0.823 7 E CB -0.433 29.302 29.700 0.058 0.000 0.744 7 E HN -0.187 8.199 8.360 0.043 0.000 0.456 8 Q N -1.084 118.792 119.800 0.128 0.000 2.062 8 Q HA -0.304 4.361 4.340 0.204 -0.203 0.209 8 Q C 3.053 179.267 176.000 0.356 0.000 0.996 8 Q CA 2.999 58.932 55.803 0.218 0.000 0.859 8 Q CB -0.415 28.448 28.738 0.208 0.000 0.920 8 Q HN 0.014 8.134 8.270 0.094 0.207 0.415 9 I N -0.345 120.359 120.570 0.222 0.000 2.145 9 I HA -0.533 3.764 4.170 0.212 0.000 0.244 9 I C 0.731 177.106 176.117 0.430 0.000 1.075 9 I CA 3.330 64.790 61.300 0.268 0.000 1.332 9 I CB -0.348 37.711 38.000 0.098 0.000 1.033 9 I HN -0.274 7.921 8.210 0.099 0.075 0.410 10 A N -2.494 120.480 122.820 0.256 0.000 1.971 10 A HA -0.434 3.958 4.320 0.118 0.000 0.222 10 A C 2.258 179.953 177.584 0.185 0.000 1.182 10 A CA 3.062 55.199 52.037 0.167 0.000 0.649 10 A CB -1.179 17.883 19.000 0.103 0.000 0.818 10 A HN -0.478 7.705 8.150 0.192 0.082 0.458 11 E N -1.356 118.994 120.200 0.250 0.000 2.046 11 E HA -0.331 4.091 4.350 0.120 0.000 0.190 11 E C 2.531 179.277 176.600 0.243 0.000 0.982 11 E CA 2.481 58.995 56.400 0.190 0.000 0.800 11 E CB -0.043 29.739 29.700 0.137 0.000 0.756 11 E HN -0.035 8.361 8.360 0.291 0.138 0.449 12 F N -0.249 119.840 119.950 0.232 0.000 2.225 12 F HA -0.405 4.310 4.527 0.313 0.000 0.302 12 F C 1.827 177.881 175.800 0.423 0.000 1.068 12 F CA 3.976 62.191 58.000 0.358 0.000 1.327 12 F CB -0.694 38.553 39.000 0.411 0.000 1.043 12 F HN -0.718 8.017 8.300 0.849 0.075 0.506 13 K N -1.394 119.265 120.400 0.431 0.000 2.052 13 K HA -0.513 3.635 4.320 -0.286 0.000 0.215 13 K C 2.435 179.103 176.600 0.112 0.000 1.053 13 K CA 3.689 59.981 56.287 0.009 0.000 0.934 13 K CB -0.676 31.693 32.500 -0.219 0.000 0.717 13 K HN -0.121 8.240 8.250 0.400 0.129 0.450 14 E N -1.858 118.403 120.200 0.102 0.000 2.097 14 E HA -0.359 4.013 4.350 0.037 0.000 0.196 14 E C 2.069 178.733 176.600 0.106 0.000 1.000 14 E CA 2.676 59.119 56.400 0.071 0.000 0.804 14 E CB -0.374 29.354 29.700 0.046 0.000 0.740 14 E HN -0.487 7.934 8.360 0.101 0.000 0.454 15 A N -0.374 122.554 122.820 0.180 0.000 1.884 15 A HA -0.288 4.154 4.320 0.204 0.000 0.219 15 A C 1.977 179.672 177.584 0.184 0.000 1.197 15 A CA 2.927 55.117 52.037 0.256 0.000 0.637 15 A CB -0.846 18.389 19.000 0.391 0.000 0.827 15 A HN -0.725 7.458 8.150 0.198 0.086 0.450 16 F N -2.091 117.746 119.950 -0.188 0.000 2.192 16 F HA -0.411 3.196 4.527 -1.532 0.000 0.301 16 F C 1.846 177.522 175.800 -0.206 0.000 1.079 16 F CA 2.152 59.772 58.000 -0.633 0.000 1.303 16 F CB -0.280 38.526 39.000 -0.323 0.000 1.024 16 F HN -0.083 8.411 8.300 0.325 0.000 0.494 17 S N -0.169 115.478 115.700 -0.088 0.000 2.348 17 S HA -0.392 3.941 4.470 -0.229 0.000 0.221 17 S C 1.338 175.861 174.600 -0.128 0.000 1.033 17 S CA 3.207 61.326 58.200 -0.134 0.000 1.010 17 S CB -0.150 63.023 63.200 -0.044 0.000 0.891 17 S HN -0.485 7.711 8.310 0.052 0.145 0.442 18 L N -0.259 120.935 121.223 -0.049 0.000 2.011 18 L HA -0.425 3.853 4.340 -0.102 0.000 0.225 18 L C 1.528 178.300 176.870 -0.164 0.000 1.084 18 L CA 3.382 58.168 54.840 -0.091 0.000 0.791 18 L CB 0.102 42.123 42.059 -0.063 0.000 0.898 18 L HN -0.582 7.651 8.230 0.004 0.000 0.440 19 F N -6.724 113.121 119.950 -0.174 0.000 2.163 19 F HA -0.220 4.255 4.527 -0.088 0.000 0.297 19 F C 0.887 176.527 175.800 -0.266 0.000 1.094 19 F CA 1.579 59.475 58.000 -0.174 0.000 1.290 19 F CB 0.517 39.425 39.000 -0.154 0.000 1.017 19 F HN -1.049 7.420 8.300 0.280 0.000 0.483 20 D N -1.336 118.905 120.400 -0.266 0.000 2.383 20 D HA -0.031 4.637 4.640 -0.274 -0.192 0.245 20 D C 0.703 176.891 176.300 -0.187 0.000 1.263 20 D CA -0.508 53.286 54.000 -0.343 0.000 0.936 20 D CB -0.274 40.137 40.800 -0.648 0.000 1.053 20 D HN -0.113 7.848 8.370 -0.375 0.185 0.507 21 K N 5.313 125.641 120.400 -0.120 0.000 2.469 21 K HA 0.098 4.364 4.320 -0.089 0.000 0.201 21 K C -0.848 175.713 176.600 -0.066 0.000 1.028 21 K CA -0.031 56.205 56.287 -0.085 0.000 1.170 21 K CB -0.442 32.016 32.500 -0.070 0.000 0.874 21 K HN -0.134 8.143 8.250 -0.101 -0.089 0.507 22 D N -2.030 118.326 120.400 -0.074 0.000 2.454 22 D HA 0.170 4.788 4.640 -0.037 0.000 0.219 22 D C 0.032 176.307 176.300 -0.040 0.000 1.081 22 D CA -0.132 53.840 54.000 -0.046 0.000 0.867 22 D CB 1.126 41.905 40.800 -0.035 0.000 1.054 22 D HN -0.552 7.923 8.370 -0.105 -0.168 0.500 23 G N -0.092 108.673 108.800 -0.059 0.000 2.212 23 G HA2 -0.341 3.736 3.960 -0.047 0.000 0.267 23 G HA3 -0.341 3.599 3.960 -0.032 0.000 0.267 23 G C 0.499 175.396 174.900 -0.006 0.000 1.002 23 G CA 1.608 46.685 45.100 -0.037 0.000 0.729 23 G HN -0.591 7.892 8.290 -0.094 -0.250 0.517 24 D N -0.446 119.955 120.400 0.002 0.000 2.213 24 D HA -0.092 4.560 4.640 0.019 0.000 0.205 24 D C 1.581 177.923 176.300 0.071 0.000 0.961 24 D CA 0.237 54.253 54.000 0.028 0.000 0.853 24 D CB 0.302 41.118 40.800 0.026 0.000 0.967 24 D HN -0.603 7.835 8.370 -0.017 -0.078 0.496 25 G N -1.673 107.201 108.800 0.123 0.000 2.151 25 G HA2 -0.253 3.959 3.960 0.419 0.000 0.140 25 G HA3 -0.253 3.824 3.960 0.195 0.000 0.140 25 G C -1.341 173.833 174.900 0.456 0.000 1.020 25 G CA -0.350 44.926 45.100 0.294 0.000 0.688 25 G HN -0.282 8.170 8.290 0.070 -0.120 0.500 26 T N -1.764 112.950 114.554 0.266 0.000 2.900 26 T HA 0.922 5.790 4.350 0.558 -0.184 0.303 26 T C -1.174 173.545 174.700 0.031 0.000 1.142 26 T CA -2.042 60.221 62.100 0.272 0.000 1.007 26 T CB 3.412 72.376 68.868 0.161 0.000 1.156 26 T HN -0.102 8.624 8.240 0.104 -0.423 0.490 27 I N 4.345 124.965 120.570 0.082 0.000 2.437 27 I HA 0.188 4.497 4.170 -0.101 -0.199 0.279 27 I C -0.381 175.772 176.117 0.060 0.000 1.028 27 I CA -1.098 60.186 61.300 -0.026 0.000 1.142 27 I CB 1.404 39.348 38.000 -0.092 0.000 1.266 27 I HN 1.058 9.270 8.210 0.248 0.147 0.461 28 T N 7.390 121.967 114.554 0.039 0.000 3.332 28 T HA -0.005 4.380 4.350 0.058 0.000 0.367 28 T C 0.811 175.545 174.700 0.057 0.000 1.244 28 T CA -0.643 61.486 62.100 0.048 0.000 0.977 28 T CB 0.780 69.668 68.868 0.033 0.000 1.784 28 T HN 0.379 8.762 8.240 0.014 -0.134 0.553 29 T N -0.664 113.919 114.554 0.048 0.000 2.755 29 T HA -0.158 4.230 4.350 0.063 0.000 0.251 29 T C 1.555 176.285 174.700 0.050 0.000 1.044 29 T CA 3.823 65.953 62.100 0.051 0.000 1.154 29 T CB -0.372 68.519 68.868 0.039 0.000 0.866 29 T HN 0.242 8.505 8.240 0.039 0.000 0.416 30 K N 2.063 122.483 120.400 0.034 0.000 2.015 30 K HA -0.522 3.813 4.320 0.024 0.000 0.216 30 K C 1.823 178.439 176.600 0.027 0.000 1.052 30 K CA 4.080 60.381 56.287 0.024 0.000 0.937 30 K CB -0.359 32.149 32.500 0.013 0.000 0.719 30 K HN 0.286 8.553 8.250 0.028 0.000 0.446 31 E N -2.833 117.381 120.200 0.024 0.000 2.219 31 E HA -0.354 3.993 4.350 -0.005 0.000 0.198 31 E C 2.094 178.740 176.600 0.077 0.000 0.998 31 E CA 2.361 58.773 56.400 0.020 0.000 0.818 31 E CB -0.445 29.252 29.700 -0.004 0.000 0.741 31 E HN 0.216 8.588 8.360 0.020 0.000 0.477 32 L N -1.239 120.056 121.223 0.120 0.000 2.162 32 L HA -0.091 4.489 4.340 0.400 0.000 0.205 32 L C 1.345 178.304 176.870 0.147 0.000 1.086 32 L CA 2.252 57.224 54.840 0.219 0.000 0.778 32 L CB 0.428 42.600 42.059 0.188 0.000 0.928 32 L HN 0.009 8.120 8.230 0.089 0.172 0.446 33 G N -4.416 104.433 108.800 0.081 0.000 3.026 33 G HA2 -0.074 3.922 3.960 0.060 0.000 0.208 33 G HA3 -0.074 3.910 3.960 0.040 0.000 0.208 33 G C 0.431 175.341 174.900 0.016 0.000 1.169 33 G CA 1.442 46.572 45.100 0.049 0.000 0.788 33 G HN 0.456 8.579 8.290 0.069 0.208 0.533 34 T N 2.421 116.975 114.554 0.001 0.000 3.031 34 T HA 0.025 4.358 4.350 -0.029 0.000 0.236 34 T C 1.537 176.186 174.700 -0.085 0.000 1.005 34 T CA 2.886 64.963 62.100 -0.038 0.000 1.230 34 T CB 0.361 69.204 68.868 -0.042 0.000 0.913 34 T HN -0.634 7.412 8.240 0.021 0.206 0.419 35 V N 3.651 123.468 119.914 -0.161 0.000 2.439 35 V HA -0.428 3.545 4.120 -0.245 0.000 0.253 35 V C 1.902 177.877 176.094 -0.199 0.000 1.074 35 V CA 4.445 66.569 62.300 -0.293 0.000 1.076 35 V CB -0.412 30.985 31.823 -0.710 0.000 0.664 35 V HN -0.515 7.584 8.190 -0.152 0.000 0.461 36 M N -1.400 118.138 119.600 -0.103 0.000 2.195 36 M HA -0.444 4.021 4.480 -0.025 0.000 0.260 36 M C 1.842 178.119 176.300 -0.038 0.000 1.066 36 M CA 3.267 58.547 55.300 -0.033 0.000 1.089 36 M CB -1.026 31.585 32.600 0.018 0.000 1.377 36 M HN -0.669 7.560 8.290 -0.066 0.020 0.411 37 R N -1.161 119.310 120.500 -0.049 0.000 2.127 37 R HA -0.261 4.199 4.340 -0.025 -0.135 0.238 37 R C 2.355 178.629 176.300 -0.044 0.000 1.134 37 R CA 3.045 59.122 56.100 -0.039 0.000 0.975 37 R CB -0.832 29.444 30.300 -0.041 0.000 0.865 37 R HN 0.753 8.833 8.270 -0.058 0.155 0.447 38 S N 0.642 116.302 115.700 -0.066 0.000 2.383 38 S HA -0.174 4.265 4.470 -0.052 0.000 0.227 38 S C 1.342 175.918 174.600 -0.041 0.000 1.026 38 S CA 2.941 61.103 58.200 -0.062 0.000 0.981 38 S CB -0.284 62.860 63.200 -0.093 0.000 0.818 38 S HN 0.247 8.350 8.310 -0.092 0.152 0.472 39 L N -0.651 120.551 121.223 -0.035 0.000 2.492 39 L HA 0.010 4.344 4.340 -0.010 0.000 0.223 39 L C 0.667 177.533 176.870 -0.006 0.000 1.132 39 L CA 0.150 54.983 54.840 -0.012 0.000 0.850 39 L CB 0.560 42.622 42.059 0.005 0.000 0.966 39 L HN -0.657 7.445 8.230 -0.046 0.101 0.454 40 G N -2.892 105.901 108.800 -0.012 0.000 2.130 40 G HA2 -0.369 3.656 3.960 -0.010 0.000 0.216 40 G HA3 -0.369 3.588 3.960 -0.005 0.000 0.216 40 G C -0.747 174.152 174.900 -0.001 0.000 0.999 40 G CA -0.221 44.875 45.100 -0.007 0.000 0.686 40 G HN -0.406 7.757 8.290 -0.020 0.115 0.515 41 Q N 0.123 119.924 119.800 0.002 0.000 2.286 41 Q HA 0.288 4.634 4.340 0.010 0.000 0.250 41 Q C -1.460 174.546 176.000 0.008 0.000 1.021 41 Q CA -1.721 54.088 55.803 0.010 0.000 0.930 41 Q CB 2.695 31.447 28.738 0.022 0.000 1.266 41 Q HN 0.082 8.243 8.270 -0.003 0.108 0.491 42 N N -2.415 116.294 118.700 0.015 0.000 3.771 42 N HA 0.140 4.889 4.740 0.016 0.000 0.143 42 N C -2.624 172.897 175.510 0.018 0.000 1.391 42 N CA -0.764 52.294 53.050 0.014 0.000 1.233 42 N CB 0.843 39.333 38.487 0.006 0.000 1.721 42 N HN 0.196 8.587 8.380 0.019 0.000 0.698 43 P HA 0.286 4.719 4.420 0.021 0.000 0.276 43 P C -0.912 176.402 177.300 0.024 0.000 1.261 43 P CA -0.788 62.327 63.100 0.026 0.000 0.800 43 P CB 0.650 32.370 31.700 0.033 0.000 1.066 44 T N -2.207 112.359 114.554 0.021 0.000 2.754 44 T HA -0.079 4.281 4.350 0.017 0.000 0.286 44 T C 0.973 175.687 174.700 0.023 0.000 0.997 44 T CA -0.711 61.400 62.100 0.019 0.000 0.982 44 T CB 1.430 70.307 68.868 0.015 0.000 1.027 44 T HN -0.202 8.050 8.240 0.020 0.000 0.529 45 E N -0.911 119.301 120.200 0.020 0.000 2.418 45 E HA -0.260 4.106 4.350 0.027 0.000 0.197 45 E C 1.458 178.072 176.600 0.022 0.000 1.026 45 E CA 2.341 58.755 56.400 0.022 0.000 0.862 45 E CB -0.381 29.331 29.700 0.019 0.000 0.799 45 E HN 0.586 8.956 8.360 0.017 0.000 0.518 46 A N -0.191 122.640 122.820 0.020 0.000 1.855 46 A HA -0.150 4.181 4.320 0.017 0.000 0.213 46 A C 1.648 179.244 177.584 0.020 0.000 1.195 46 A CA 2.901 54.948 52.037 0.018 0.000 0.610 46 A CB -0.558 18.451 19.000 0.015 0.000 0.837 46 A HN -0.413 7.692 8.150 0.018 0.056 0.444 47 E N -0.432 119.782 120.200 0.022 0.000 2.023 47 E HA -0.351 4.011 4.350 0.021 0.000 0.196 47 E C 2.377 178.995 176.600 0.030 0.000 1.003 47 E CA 2.957 59.371 56.400 0.024 0.000 0.809 47 E CB -0.118 29.597 29.700 0.026 0.000 0.755 47 E HN -0.823 7.550 8.360 0.021 0.000 0.449 48 L N -1.874 119.371 121.223 0.037 0.000 1.978 48 L HA -0.404 3.968 4.340 0.053 0.000 0.218 48 L C 2.449 179.343 176.870 0.040 0.000 1.075 48 L CA 3.288 58.156 54.840 0.046 0.000 0.767 48 L CB -0.496 41.594 42.059 0.053 0.000 0.890 48 L HN -0.495 7.756 8.230 0.036 0.000 0.434 49 Q N -2.059 117.761 119.800 0.033 0.000 2.142 49 Q HA -0.489 3.871 4.340 0.033 0.000 0.213 49 Q C 2.260 178.275 176.000 0.025 0.000 1.004 49 Q CA 3.444 59.264 55.803 0.029 0.000 0.883 49 Q CB -0.802 27.950 28.738 0.024 0.000 0.939 49 Q HN -0.434 7.855 8.270 0.032 0.000 0.413 50 D N -1.218 119.195 120.400 0.022 0.000 2.117 50 D HA -0.226 4.423 4.640 0.015 0.000 0.198 50 D C 1.777 178.087 176.300 0.018 0.000 0.982 50 D CA 2.706 56.716 54.000 0.017 0.000 0.828 50 D CB 0.122 40.932 40.800 0.015 0.000 0.967 50 D HN -0.482 7.812 8.370 0.023 0.090 0.464 51 M N -1.172 118.443 119.600 0.024 0.000 2.117 51 M HA -0.300 4.188 4.480 0.014 0.000 0.262 51 M C 2.866 179.179 176.300 0.022 0.000 1.065 51 M CA 3.641 58.954 55.300 0.022 0.000 1.114 51 M CB 0.527 33.148 32.600 0.036 0.000 1.361 51 M HN -0.277 7.935 8.290 0.028 0.095 0.408 52 I N -0.139 120.451 120.570 0.033 0.000 2.546 52 I HA -0.454 3.742 4.170 0.044 0.000 0.255 52 I C 1.056 177.190 176.117 0.029 0.000 1.163 52 I CA 3.440 64.764 61.300 0.040 0.000 1.457 52 I CB -0.739 37.292 38.000 0.052 0.000 1.092 52 I HN 0.880 8.917 8.210 0.036 0.195 0.434 53 N N -3.422 115.291 118.700 0.021 0.000 2.383 53 N HA -0.000 4.750 4.740 0.016 0.000 0.192 53 N C -0.149 175.364 175.510 0.005 0.000 1.141 53 N CA 0.216 53.275 53.050 0.014 0.000 0.851 53 N CB -0.617 37.878 38.487 0.013 0.000 0.976 53 N HN -0.217 8.038 8.380 0.021 0.138 0.465 54 E N -1.987 118.215 120.200 0.002 0.000 2.415 54 E HA -0.017 4.328 4.350 -0.008 0.000 0.197 54 E C 0.041 176.630 176.600 -0.019 0.000 1.007 54 E CA 1.561 57.956 56.400 -0.008 0.000 0.890 54 E CB 0.797 30.491 29.700 -0.010 0.000 0.891 54 E HN -0.388 7.761 8.360 0.007 0.215 0.496 55 V N -6.751 113.154 119.914 -0.014 0.000 3.090 55 V HA 0.210 4.306 4.120 -0.039 0.000 0.237 55 V C 0.062 176.149 176.094 -0.012 0.000 1.209 55 V CA -0.059 62.226 62.300 -0.025 0.000 1.209 55 V CB 1.095 32.898 31.823 -0.034 0.000 0.971 55 V HN -0.899 7.290 8.190 -0.001 0.000 0.477 56 D N 2.353 122.758 120.400 0.007 0.000 2.367 56 D HA -0.109 4.671 4.640 0.013 -0.132 0.255 56 D C -0.016 176.287 176.300 0.004 0.000 1.300 56 D CA -0.137 53.872 54.000 0.014 0.000 0.959 56 D CB -0.028 40.790 40.800 0.030 0.000 1.064 56 D HN -0.463 7.916 8.370 0.015 0.000 0.509 57 A N 6.068 128.885 122.820 -0.005 0.000 2.218 57 A HA -0.097 4.219 4.320 -0.006 0.000 0.209 57 A C 0.187 177.769 177.584 -0.003 0.000 1.168 57 A CA 1.326 53.359 52.037 -0.007 0.000 0.804 57 A CB 0.100 19.091 19.000 -0.016 0.000 0.834 57 A HN 0.031 8.175 8.150 -0.010 0.000 0.482 58 D N -2.796 117.605 120.400 0.002 0.000 2.213 58 D HA -0.106 4.535 4.640 0.001 0.000 0.205 58 D C 1.216 177.522 176.300 0.009 0.000 0.961 58 D CA -0.036 53.967 54.000 0.005 0.000 0.853 58 D CB 0.272 41.077 40.800 0.009 0.000 0.967 58 D HN -0.484 8.027 8.370 0.004 -0.139 0.496 59 G N 0.465 109.273 108.800 0.012 0.000 2.198 59 G HA2 -0.336 3.675 3.960 0.016 0.000 0.257 59 G HA3 -0.336 3.630 3.960 0.011 0.000 0.257 59 G C 0.365 175.276 174.900 0.018 0.000 1.042 59 G CA 0.625 45.734 45.100 0.014 0.000 0.791 59 G HN -0.236 8.393 8.290 0.014 -0.331 0.502 60 N N 0.475 119.190 118.700 0.024 0.000 2.396 60 N HA -0.229 4.497 4.740 0.022 0.028 0.180 60 N C 1.476 177.004 175.510 0.030 0.000 1.028 60 N CA -0.057 53.009 53.050 0.027 0.000 0.893 60 N CB 0.627 39.134 38.487 0.034 0.000 0.967 60 N HN -0.498 8.389 8.380 0.025 -0.491 0.440 61 G N -1.050 107.769 108.800 0.033 0.000 2.279 61 G HA2 -0.386 3.593 3.960 0.030 0.000 0.223 61 G HA3 -0.386 3.593 3.960 0.031 0.000 0.223 61 G C -0.804 174.123 174.900 0.045 0.000 1.015 61 G CA 0.044 45.164 45.100 0.034 0.000 0.621 61 G HN 0.213 8.790 8.290 0.032 -0.268 0.506 62 T N 0.438 115.026 114.554 0.055 0.000 2.870 62 T HA 0.284 4.676 4.350 0.071 0.000 0.277 62 T C -1.242 173.518 174.700 0.099 0.000 1.000 62 T CA -2.105 60.040 62.100 0.075 0.000 0.982 62 T CB 2.271 71.185 68.868 0.076 0.000 1.249 62 T HN -0.046 8.381 8.240 0.052 -0.156 0.589 63 I N 0.866 121.525 120.570 0.147 0.000 2.509 63 I HA 0.133 4.395 4.170 0.154 0.000 0.293 63 I C -1.716 174.605 176.117 0.340 0.000 1.020 63 I CA -1.621 59.806 61.300 0.210 0.000 1.088 63 I CB 3.385 41.523 38.000 0.229 0.000 1.267 63 I HN -0.009 8.180 8.210 0.148 0.109 0.430 64 D N 5.390 125.937 120.400 0.245 0.000 2.567 64 D HA 0.385 5.375 4.640 0.352 -0.138 0.275 64 D C 0.690 176.769 176.300 -0.367 0.000 1.195 64 D CA -1.108 52.973 54.000 0.136 0.000 1.087 64 D CB 2.004 42.819 40.800 0.025 0.000 1.165 64 D HN 0.134 8.596 8.370 0.154 0.000 0.609 65 F N 0.190 119.532 119.950 -1.013 0.000 2.187 65 F HA 0.116 3.069 4.527 -2.624 0.000 0.295 65 F C -1.281 174.276 175.800 -0.404 0.000 1.091 65 F CA 3.482 60.676 58.000 -1.344 0.000 1.308 65 F CB -1.756 36.711 39.000 -0.889 0.000 1.030 65 F HN 0.555 8.650 8.300 -0.341 0.000 0.487 66 P HA -0.058 3.984 4.420 -0.631 0.000 0.224 66 P C 0.917 178.071 177.300 -0.244 0.000 1.157 66 P CA 2.020 64.870 63.100 -0.417 0.000 0.799 66 P CB -0.766 30.799 31.700 -0.225 0.000 0.809 67 E N -3.382 116.739 120.200 -0.132 0.000 2.299 67 E HA -0.232 4.072 4.350 -0.077 0.000 0.193 67 E C 0.288 176.889 176.600 0.001 0.000 0.998 67 E CA 2.520 58.892 56.400 -0.048 0.000 0.851 67 E CB -1.041 28.667 29.700 0.012 0.000 0.795 67 E HN 0.219 8.484 8.360 -0.125 0.020 0.492 68 F N -0.174 119.690 119.950 -0.143 0.000 2.530 68 F HA -0.023 4.471 4.527 -0.054 0.000 0.292 68 F C 0.423 176.153 175.800 -0.117 0.000 1.109 68 F CA 1.123 59.084 58.000 -0.064 0.000 1.450 68 F CB 0.744 39.839 39.000 0.157 0.000 1.114 68 F HN -0.807 7.400 8.300 0.082 0.142 0.560 69 L N -0.742 120.394 121.223 -0.145 0.000 2.081 69 L HA -0.503 3.709 4.340 -0.213 0.000 0.212 69 L C 1.796 178.454 176.870 -0.354 0.000 1.080 69 L CA 3.507 58.160 54.840 -0.313 0.000 0.754 69 L CB -0.732 41.028 42.059 -0.498 0.000 0.893 69 L HN 0.037 8.196 8.230 -0.118 0.000 0.433 70 T N -1.018 113.362 114.554 -0.289 0.000 2.788 70 T HA -0.383 3.844 4.350 -0.206 0.000 0.268 70 T C 1.766 176.323 174.700 -0.237 0.000 1.044 70 T CA 3.459 65.425 62.100 -0.224 0.000 1.139 70 T CB -0.171 68.598 68.868 -0.164 0.000 0.867 70 T HN -0.502 7.581 8.240 -0.251 0.007 0.454 71 M N -0.091 119.310 119.600 -0.333 0.000 2.149 71 M HA -0.350 4.001 4.480 -0.216 0.000 0.261 71 M C 1.495 177.608 176.300 -0.311 0.000 1.064 71 M CA 3.912 59.010 55.300 -0.336 0.000 1.102 71 M CB -0.202 32.116 32.600 -0.470 0.000 1.369 71 M HN -0.326 7.610 8.290 -0.385 0.123 0.408 72 M N -2.748 116.620 119.600 -0.387 0.000 2.123 72 M HA -0.241 4.147 4.480 -0.153 0.000 0.263 72 M C 2.145 178.416 176.300 -0.048 0.000 1.069 72 M CA 2.809 58.011 55.300 -0.163 0.000 1.133 72 M CB -0.387 32.228 32.600 0.025 0.000 1.356 72 M HN -0.823 7.031 8.290 -0.550 0.107 0.415 73 A N -0.561 122.211 122.820 -0.080 0.000 1.927 73 A HA -0.349 3.965 4.320 -0.011 0.000 0.220 73 A C 1.729 179.285 177.584 -0.048 0.000 1.185 73 A CA 2.318 54.321 52.037 -0.057 0.000 0.639 73 A CB -0.230 18.707 19.000 -0.106 0.000 0.820 73 A HN -0.139 7.923 8.150 -0.147 0.000 0.451 74 R N -0.887 119.570 120.500 -0.072 0.000 2.369 74 R HA -0.280 4.030 4.340 -0.050 0.000 0.208 74 R C 1.621 177.903 176.300 -0.030 0.000 1.030 74 R CA 1.580 57.648 56.100 -0.054 0.000 0.812 74 R CB -0.093 30.168 30.300 -0.066 0.000 0.765 74 R HN -0.313 7.895 8.270 -0.105 -0.001 0.441 75 K N 0.000 120.384 120.400 -0.026 0.000 2.780 75 K HA 0.000 4.317 4.320 -0.006 0.000 0.191 75 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 75 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 75 K HN 0.000 8.227 8.250 -0.039 0.000 0.543