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 2kpy_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGSKLcEKTS KTYSGKcDNK KcDKKcIEWE KAQHGAcHKR EAGKEScFcY DATA SEQUENCE FDcSKSPPGA TPAPPGAAPP PAAGGSPSPP ADGGSPPPPA DGGSPPVDGG DATA SEQUENCE SPPPPSTH 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 4.326 4.320 0.010 0.000 0.244 1 A C 0.000 177.591 177.584 0.011 0.000 1.274 1 A CA 0.000 52.043 52.037 0.010 0.000 0.836 1 A CB 0.000 19.006 19.000 0.010 0.000 0.831 2 G N -0.723 108.083 108.800 0.009 0.000 2.249 2 G HA2 0.029 3.993 3.960 0.007 0.000 0.252 2 G HA3 0.029 3.997 3.960 0.014 0.000 0.252 2 G C -2.468 172.436 174.900 0.006 0.000 1.697 2 G CA -0.076 45.030 45.100 0.009 0.000 0.916 2 G HN -0.192 8.103 8.290 0.007 0.000 0.725 3 S N -2.656 113.043 115.700 -0.001 0.000 2.240 3 S HA 0.027 4.616 4.470 -0.004 -0.122 0.281 3 S C -1.853 172.737 174.600 -0.018 0.000 0.842 3 S CA -0.262 57.934 58.200 -0.006 0.000 0.942 3 S CB 1.410 64.609 63.200 -0.003 0.000 1.241 3 S HN -0.278 8.030 8.310 -0.003 0.000 0.407 4 K N 1.385 121.765 120.400 -0.033 0.000 2.756 4 K HA 0.213 4.510 4.320 -0.039 0.000 0.286 4 K C -2.912 173.633 176.600 -0.092 0.000 1.029 4 K CA -0.657 55.600 56.287 -0.049 0.000 0.791 4 K CB 3.366 35.841 32.500 -0.042 0.000 1.481 4 K HN 0.258 8.523 8.250 -0.035 -0.035 0.360 5 L N -1.032 120.128 121.223 -0.105 0.000 2.334 5 L HA 0.253 4.450 4.340 -0.239 0.000 0.276 5 L C -0.968 175.763 176.870 -0.231 0.000 1.014 5 L CA -0.886 53.851 54.840 -0.171 0.000 0.815 5 L CB 3.168 45.178 42.059 -0.082 0.000 1.268 5 L HN -0.039 8.148 8.230 -0.073 0.000 0.428 6 c N 6.049 124.351 118.600 -0.497 0.000 2.369 6 c HA 0.328 4.779 4.570 -0.200 0.000 0.322 6 c C -2.125 171.802 174.090 -0.271 0.000 1.258 6 c CA -0.549 55.508 56.329 -0.454 0.000 1.487 6 c CB 0.673 42.781 42.510 -0.671 0.000 2.165 6 c HN 0.802 8.585 8.230 -0.745 0.000 0.483 7 E N 5.063 125.247 120.200 -0.027 0.000 2.222 7 E HA 0.795 5.317 4.350 0.030 -0.155 0.267 7 E C -1.264 175.350 176.600 0.024 0.000 0.884 7 E CA -1.798 54.602 56.400 -0.001 0.000 0.764 7 E CB 3.899 33.578 29.700 -0.035 0.000 1.169 7 E HN 0.363 8.713 8.360 -0.016 0.000 0.413 8 K N 5.491 125.901 120.400 0.017 0.000 2.156 8 K HA 0.331 4.684 4.320 0.056 0.000 0.254 8 K C -0.910 175.679 176.600 -0.019 0.000 0.950 8 K CA -1.018 55.289 56.287 0.032 0.000 0.849 8 K CB 1.644 34.185 32.500 0.068 0.000 1.100 8 K HN 0.459 8.701 8.250 -0.012 0.000 0.434 9 T N 4.227 118.788 114.554 0.011 0.000 3.444 9 T HA 0.311 4.841 4.350 0.025 -0.164 0.265 9 T C -0.449 174.261 174.700 0.015 0.000 1.537 9 T CA -0.972 61.140 62.100 0.020 0.000 1.530 9 T CB -0.218 68.671 68.868 0.036 0.000 0.958 9 T HN 0.303 8.560 8.240 0.029 0.000 0.684 10 S N 1.394 117.085 115.700 -0.015 0.000 3.631 10 S HA -0.466 4.007 4.470 0.005 0.000 0.366 10 S C -0.317 174.310 174.600 0.044 0.000 0.993 10 S CA 1.282 59.487 58.200 0.009 0.000 1.167 10 S CB -0.247 62.956 63.200 0.005 0.000 0.909 10 S HN 0.042 8.323 8.310 -0.047 0.000 0.478 11 K N -0.902 119.526 120.400 0.047 0.000 2.487 11 K HA -0.039 4.310 4.320 0.049 0.000 0.192 11 K C 0.204 176.846 176.600 0.071 0.000 1.027 11 K CA 1.830 58.151 56.287 0.057 0.000 1.054 11 K CB 0.061 32.599 32.500 0.063 0.000 0.824 11 K HN 0.091 8.366 8.250 0.042 0.000 0.510 12 T N -2.843 111.751 114.554 0.068 0.000 4.441 12 T HA 0.042 4.432 4.350 0.065 0.000 0.323 12 T C -0.563 174.051 174.700 -0.142 0.000 0.885 12 T CA 0.609 62.754 62.100 0.074 0.000 0.878 12 T CB -0.177 68.839 68.868 0.247 0.000 1.042 12 T HN -0.592 7.603 8.240 0.059 0.081 0.485 13 Y N 2.600 122.730 120.300 -0.284 0.000 2.201 13 Y HA -0.135 3.997 4.550 -0.697 0.000 0.292 13 Y C -0.013 175.604 175.900 -0.472 0.000 1.119 13 Y CA 1.524 59.349 58.100 -0.459 0.000 1.127 13 Y CB 1.578 39.864 38.460 -0.289 0.000 1.019 13 Y HN -0.244 8.065 8.280 0.048 0.000 0.514 14 S N -2.178 113.286 115.700 -0.393 0.000 3.323 14 S HA -0.375 3.974 4.470 -0.201 0.000 0.637 14 S C 0.177 174.368 174.600 -0.682 0.000 2.667 14 S CA 1.572 59.530 58.200 -0.404 0.000 2.852 14 S CB 0.201 63.207 63.200 -0.324 0.000 0.331 14 S HN -0.114 8.143 8.310 -0.088 0.000 1.796 15 G N 0.392 108.951 108.800 -0.402 0.000 2.915 15 G HA2 -0.312 3.518 3.960 -0.217 0.000 0.337 15 G HA3 -0.312 3.373 3.960 -0.458 0.000 0.337 15 G C -1.653 173.099 174.900 -0.246 0.000 1.477 15 G CA -0.263 44.626 45.100 -0.351 0.000 0.916 15 G HN 0.053 8.183 8.290 -0.267 0.000 0.550 16 K N -1.481 118.843 120.400 -0.127 0.000 2.274 16 K HA -0.173 4.146 4.320 -0.002 0.000 0.255 16 K C 0.150 176.818 176.600 0.113 0.000 1.005 16 K CA 1.164 57.442 56.287 -0.014 0.000 0.864 16 K CB 0.754 33.247 32.500 -0.012 0.000 1.013 16 K HN 0.047 8.219 8.250 -0.130 0.000 0.519 17 c N 2.052 120.726 118.600 0.125 0.000 2.251 17 c HA 0.191 4.942 4.570 0.302 0.000 0.323 17 c C -0.858 173.273 174.090 0.069 0.000 1.241 17 c CA -1.301 55.115 56.329 0.146 0.000 1.601 17 c CB -1.665 40.880 42.510 0.059 0.000 2.251 17 c HN 0.412 8.682 8.230 0.067 0.000 0.488 18 D N 8.151 128.594 120.400 0.073 0.000 2.712 18 D HA 0.263 4.909 4.640 0.011 0.000 0.252 18 D C -1.678 174.595 176.300 -0.045 0.000 1.123 18 D CA -1.776 52.235 54.000 0.019 0.000 1.109 18 D CB 3.483 44.306 40.800 0.038 0.000 1.313 18 D HN -0.221 8.239 8.370 0.150 0.000 0.629 19 N N -0.282 118.393 118.700 -0.043 0.000 2.426 19 N HA -0.134 4.541 4.740 -0.108 0.000 0.205 19 N C 1.190 176.646 175.510 -0.091 0.000 1.040 19 N CA 1.754 54.759 53.050 -0.075 0.000 0.990 19 N CB 1.209 39.670 38.487 -0.044 0.000 1.215 19 N HN 0.250 8.617 8.380 -0.020 0.000 0.491 20 K N 1.532 121.900 120.400 -0.053 0.000 2.147 20 K HA -0.354 3.922 4.320 -0.073 0.000 0.205 20 K C 1.712 178.290 176.600 -0.038 0.000 1.049 20 K CA 2.856 59.114 56.287 -0.049 0.000 0.936 20 K CB -0.356 32.131 32.500 -0.021 0.000 0.722 20 K HN 0.399 8.629 8.250 -0.034 0.000 0.446 21 K N -1.084 119.311 120.400 -0.008 0.000 2.057 21 K HA -0.214 4.128 4.320 0.037 0.000 0.207 21 K C 2.370 179.012 176.600 0.069 0.000 1.049 21 K CA 2.837 59.151 56.287 0.045 0.000 0.931 21 K CB -1.280 31.268 32.500 0.081 0.000 0.714 21 K HN 0.000 8.229 8.250 -0.007 0.017 0.440 22 c N -1.361 117.203 118.600 -0.061 0.000 2.432 22 c HA -0.256 4.016 4.570 -0.497 0.000 0.277 22 c C 2.010 175.949 174.090 -0.251 0.000 1.249 22 c CA 3.704 59.834 56.329 -0.332 0.000 1.725 22 c CB -1.620 40.585 42.510 -0.509 0.000 2.028 22 c HN -0.310 7.873 8.230 -0.077 0.000 0.477 23 D N 0.225 120.501 120.400 -0.207 0.000 2.077 23 D HA -0.267 4.236 4.640 -0.228 0.000 0.196 23 D C 1.657 177.906 176.300 -0.085 0.000 0.986 23 D CA 3.152 57.037 54.000 -0.192 0.000 0.829 23 D CB 0.014 40.667 40.800 -0.244 0.000 0.983 23 D HN -0.618 7.636 8.370 -0.193 0.000 0.453 24 K N -0.549 119.827 120.400 -0.041 0.000 2.044 24 K HA -0.439 3.891 4.320 0.017 0.000 0.210 24 K C 2.323 178.963 176.600 0.067 0.000 1.049 24 K CA 3.360 59.658 56.287 0.017 0.000 0.927 24 K CB 0.151 32.669 32.500 0.029 0.000 0.713 24 K HN 0.095 8.208 8.250 -0.053 0.106 0.443 25 K N -1.863 118.573 120.400 0.060 0.000 2.147 25 K HA -0.271 4.161 4.320 0.187 0.000 0.205 25 K C 2.128 178.778 176.600 0.083 0.000 1.049 25 K CA 3.376 59.695 56.287 0.054 0.000 0.936 25 K CB -0.416 32.049 32.500 -0.059 0.000 0.722 25 K HN 0.140 8.299 8.250 0.040 0.115 0.446 26 c N -2.364 116.249 118.600 0.021 0.000 2.466 26 c HA -0.199 4.388 4.570 0.028 0.000 0.278 26 c C 2.503 176.617 174.090 0.040 0.000 1.288 26 c CA 3.611 59.946 56.329 0.010 0.000 1.722 26 c CB -1.212 41.256 42.510 -0.070 0.000 2.017 26 c HN -0.744 7.338 8.230 -0.021 0.136 0.488 27 I N -1.173 119.418 120.570 0.036 0.000 2.928 27 I HA -0.282 3.914 4.170 -0.026 -0.042 0.266 27 I C 2.276 178.424 176.117 0.052 0.000 1.234 27 I CA 3.484 64.796 61.300 0.019 0.000 1.483 27 I CB -0.271 37.741 38.000 0.021 0.000 1.097 27 I HN 0.104 8.331 8.210 0.027 0.000 0.455 28 E N 0.318 120.606 120.200 0.146 0.000 2.250 28 E HA -0.136 4.255 4.350 0.069 0.000 0.192 28 E C 1.514 178.222 176.600 0.180 0.000 0.986 28 E CA 3.462 59.966 56.400 0.174 0.000 0.849 28 E CB 0.387 30.247 29.700 0.268 0.000 0.797 28 E HN 0.210 8.534 8.360 0.176 0.141 0.482 29 W N -2.822 118.455 121.300 -0.038 0.000 2.728 29 W HA -0.034 4.604 4.660 -0.036 0.000 0.270 29 W C 1.219 177.699 176.519 -0.065 0.000 1.150 29 W CA 2.237 59.560 57.345 -0.037 0.000 1.518 29 W CB 1.010 30.465 29.460 -0.009 0.000 1.069 29 W HN 0.029 8.389 8.180 0.465 0.099 0.590 30 E N -3.472 116.823 120.200 0.158 0.000 2.481 30 E HA 0.045 4.386 4.350 -0.016 0.000 0.198 30 E C -0.477 175.992 176.600 -0.218 0.000 1.027 30 E CA -0.580 55.807 56.400 -0.022 0.000 0.900 30 E CB 0.814 30.513 29.700 -0.002 0.000 0.993 30 E HN -0.235 8.139 8.360 0.200 0.106 0.482 31 K N -5.652 114.671 120.400 -0.129 0.000 3.003 31 K HA -0.361 4.122 4.320 -0.087 -0.215 0.257 31 K C -0.609 175.800 176.600 -0.319 0.000 0.958 31 K CA 0.571 56.749 56.287 -0.182 0.000 0.707 31 K CB -3.551 28.833 32.500 -0.194 0.000 1.279 31 K HN -0.585 7.537 8.250 -0.015 0.118 0.479 32 A N -2.106 120.573 122.820 -0.234 0.000 2.260 32 A HA -0.143 3.966 4.320 -0.351 0.000 0.278 32 A C -0.637 176.996 177.584 0.082 0.000 1.269 32 A CA 0.204 52.177 52.037 -0.107 0.000 0.824 32 A CB 1.319 20.362 19.000 0.072 0.000 1.238 32 A HN -0.344 7.589 8.150 -0.135 0.136 0.507 33 Q N -1.569 118.376 119.800 0.242 0.000 2.387 33 Q HA 0.055 4.498 4.340 0.171 0.000 0.208 33 Q C 0.402 176.567 176.000 0.274 0.000 0.935 33 Q CA 0.922 56.865 55.803 0.232 0.000 0.891 33 Q CB 2.753 31.647 28.738 0.261 0.000 1.007 33 Q HN -0.004 8.479 8.270 0.356 0.000 0.548 34 H N -2.001 117.158 119.070 0.148 0.000 2.865 34 H HA 0.333 5.104 4.556 0.067 -0.175 0.362 34 H C -1.741 173.639 175.328 0.086 0.000 1.114 34 H CA -0.248 55.869 56.048 0.115 0.000 1.208 34 H CB 3.995 33.846 29.762 0.148 0.000 1.727 34 H HN -0.405 8.081 8.280 0.344 0.000 0.534 35 G N 1.842 110.494 108.800 -0.248 0.000 2.619 35 G HA2 0.689 4.682 3.960 -0.219 0.000 0.296 35 G HA3 0.689 4.472 3.960 -0.295 0.000 0.296 35 G C -2.937 171.699 174.900 -0.440 0.000 1.334 35 G CA -0.977 43.949 45.100 -0.290 0.000 0.934 35 G HN 0.002 8.184 8.290 -0.545 -0.219 0.476 36 A N -0.573 121.825 122.820 -0.703 0.000 2.566 36 A HA 0.530 4.547 4.320 -0.506 0.000 0.292 36 A C -3.161 173.790 177.584 -1.055 0.000 1.112 36 A CA -1.459 50.081 52.037 -0.828 0.000 0.707 36 A CB 3.078 21.627 19.000 -0.751 0.000 1.302 36 A HN 0.338 7.876 8.150 -0.845 0.105 0.409 37 c N 0.206 118.462 118.600 -0.572 0.000 2.561 37 c HA 0.993 5.526 4.570 -0.389 -0.197 0.319 37 c C -0.589 173.539 174.090 0.063 0.000 1.198 37 c CA -0.993 55.150 56.329 -0.309 0.000 1.665 37 c CB 1.862 44.230 42.510 -0.237 0.000 2.258 37 c HN 0.408 8.410 8.230 -0.380 0.000 0.493 38 H N 5.481 124.598 119.070 0.078 0.000 2.947 38 H HA 0.320 4.943 4.556 0.112 0.000 0.354 38 H C -2.669 172.711 175.328 0.087 0.000 1.085 38 H CA -0.284 55.859 56.048 0.157 0.000 1.253 38 H CB 3.948 33.904 29.762 0.323 0.000 1.757 38 H HN 0.864 9.237 8.280 0.156 0.000 0.523 39 K N 5.267 125.568 120.400 -0.165 0.000 2.183 39 K HA 0.154 4.508 4.320 -0.154 -0.127 0.274 39 K C -0.731 175.602 176.600 -0.446 0.000 1.009 39 K CA -0.701 55.451 56.287 -0.225 0.000 0.888 39 K CB 0.730 33.190 32.500 -0.066 0.000 1.078 39 K HN 0.388 8.710 8.250 0.120 0.000 0.459 40 R N 1.968 122.294 120.500 -0.291 0.000 2.829 40 R HA -0.000 4.240 4.340 -0.166 0.000 0.284 40 R C -1.904 174.327 176.300 -0.115 0.000 1.006 40 R CA -0.191 55.773 56.100 -0.226 0.000 0.844 40 R CB 2.842 32.947 30.300 -0.324 0.000 1.309 40 R HN 0.185 8.222 8.270 -0.193 0.118 0.494 41 E N -1.361 118.795 120.200 -0.073 0.000 4.156 41 E HA -0.304 4.027 4.350 -0.031 0.000 0.158 41 E C -0.706 175.873 176.600 -0.034 0.000 1.861 41 E CA 1.057 57.431 56.400 -0.042 0.000 0.926 41 E CB -0.561 29.118 29.700 -0.035 0.000 1.062 41 E HN 0.303 8.621 8.360 -0.069 0.000 0.347 42 A N 2.640 125.445 122.820 -0.026 0.000 2.816 42 A HA -0.264 4.047 4.320 -0.016 0.000 0.270 42 A C -0.355 177.215 177.584 -0.023 0.000 1.413 42 A CA 0.693 52.719 52.037 -0.019 0.000 0.866 42 A CB -1.504 17.487 19.000 -0.014 0.000 1.032 42 A HN 0.478 8.614 8.150 -0.024 0.000 0.642 43 G N -4.675 104.105 108.800 -0.033 0.000 2.176 43 G HA2 -0.307 3.627 3.960 -0.044 0.000 0.252 43 G HA3 -0.307 3.639 3.960 -0.024 0.000 0.252 43 G C -0.862 174.017 174.900 -0.034 0.000 1.024 43 G CA 0.057 45.136 45.100 -0.034 0.000 0.755 43 G HN 0.305 8.526 8.290 -0.040 0.044 0.507 44 K N 0.518 120.893 120.400 -0.041 0.000 2.248 44 K HA 0.047 4.356 4.320 -0.018 0.000 0.281 44 K C -0.494 176.081 176.600 -0.042 0.000 1.054 44 K CA -0.877 55.392 56.287 -0.030 0.000 0.903 44 K CB 0.796 33.283 32.500 -0.021 0.000 1.077 44 K HN -0.332 7.666 8.250 -0.048 0.224 0.474 45 E N 6.253 126.441 120.200 -0.020 0.000 2.229 45 E HA 0.292 4.831 4.350 -0.043 -0.214 0.283 45 E C -0.719 175.883 176.600 0.003 0.000 1.030 45 E CA 0.230 56.621 56.400 -0.015 0.000 0.836 45 E CB 1.043 30.746 29.700 0.005 0.000 1.068 45 E HN 0.451 8.807 8.360 -0.006 0.000 0.401 46 S N 4.924 120.635 115.700 0.019 0.000 2.532 46 S HA 0.327 4.807 4.470 0.016 0.000 0.301 46 S C -1.488 173.116 174.600 0.007 0.000 1.083 46 S CA -1.153 57.072 58.200 0.043 0.000 1.025 46 S CB 2.493 65.752 63.200 0.099 0.000 1.056 46 S HN 0.803 9.028 8.310 0.031 0.104 0.494 47 c N 3.899 122.432 118.600 -0.112 0.000 2.281 47 c HA 0.905 5.410 4.570 -0.473 -0.218 0.323 47 c C -1.399 172.575 174.090 -0.193 0.000 1.270 47 c CA -1.597 54.527 56.329 -0.341 0.000 1.559 47 c CB 1.135 43.263 42.510 -0.636 0.000 2.239 47 c HN 0.699 8.885 8.230 -0.073 0.000 0.488 48 F N 5.093 124.934 119.950 -0.181 0.000 2.426 48 F HA 1.029 5.644 4.527 -0.251 -0.239 0.348 48 F C -1.062 174.521 175.800 -0.361 0.000 1.124 48 F CA -3.824 54.025 58.000 -0.252 0.000 1.008 48 F CB 0.524 39.414 39.000 -0.183 0.000 1.139 48 F HN 0.204 7.822 8.300 -1.136 0.000 0.452 49 c N 2.705 121.090 118.600 -0.358 0.000 2.634 49 c HA 0.908 5.487 4.570 -0.208 -0.133 0.313 49 c C -1.355 172.502 174.090 -0.387 0.000 1.198 49 c CA -2.021 54.132 56.329 -0.293 0.000 1.605 49 c CB 2.831 45.275 42.510 -0.110 0.000 2.196 49 c HN 0.601 8.666 8.230 -0.275 0.000 0.486 50 Y N -1.505 118.921 120.300 0.210 0.000 2.409 50 Y HA 0.465 5.236 4.550 0.158 -0.126 0.343 50 Y C -1.445 174.609 175.900 0.256 0.000 0.973 50 Y CA -2.142 56.070 58.100 0.186 0.000 1.064 50 Y CB 2.752 41.288 38.460 0.126 0.000 1.207 50 Y HN 0.965 9.435 8.280 0.318 0.000 0.452 51 F N -0.670 119.395 119.950 0.192 0.000 2.628 51 F HA 0.432 5.040 4.527 0.136 0.000 0.309 51 F C -2.504 173.357 175.800 0.101 0.000 1.108 51 F CA -2.137 55.940 58.000 0.129 0.000 0.971 51 F CB 3.647 42.702 39.000 0.093 0.000 1.279 51 F HN 0.558 8.897 8.300 0.065 0.000 0.441 52 D N 1.414 121.854 120.400 0.066 0.000 2.417 52 D HA -0.041 4.513 4.640 -0.144 0.000 0.250 52 D C -0.538 175.729 176.300 -0.054 0.000 1.166 52 D CA -0.029 53.943 54.000 -0.046 0.000 0.881 52 D CB -0.747 40.086 40.800 0.055 0.000 1.164 52 D HN -0.083 8.424 8.370 0.229 0.000 0.467 53 c N 0.163 118.636 118.600 -0.211 0.000 2.634 53 c HA 0.521 5.185 4.570 0.158 0.000 0.313 53 c C 0.168 174.253 174.090 -0.009 0.000 1.198 53 c CA -1.925 54.364 56.329 -0.067 0.000 1.605 53 c CB 2.496 44.865 42.510 -0.235 0.000 2.196 53 c HN -0.009 8.076 8.230 -0.242 0.000 0.486 54 S N 0.687 116.417 115.700 0.050 0.000 2.260 54 S HA -0.456 4.041 4.470 0.045 0.000 0.243 54 S C -0.409 174.208 174.600 0.029 0.000 1.065 54 S CA 2.510 60.731 58.200 0.034 0.000 2.199 54 S CB -1.127 62.080 63.200 0.011 0.000 1.307 54 S HN 0.572 8.941 8.310 0.099 0.000 0.497 55 K N -0.601 119.807 120.400 0.014 0.000 2.826 55 K HA 0.181 4.516 4.320 0.024 0.000 0.187 55 K C -1.474 175.130 176.600 0.006 0.000 1.662 55 K CA -0.523 55.773 56.287 0.014 0.000 1.307 55 K CB 2.289 34.794 32.500 0.009 0.000 1.792 55 K HN 0.102 8.298 8.250 -0.001 0.053 0.618 56 S N 0.399 116.092 115.700 -0.010 0.000 3.551 56 S HA -0.256 4.206 4.470 -0.034 -0.013 0.547 56 S C -2.122 172.472 174.600 -0.011 0.000 0.699 56 S CA 0.122 58.310 58.200 -0.019 0.000 1.399 56 S CB -0.358 62.834 63.200 -0.012 0.000 0.922 56 S HN -0.266 8.136 8.310 -0.017 -0.102 0.818 57 P HA 0.295 4.711 4.420 -0.007 0.000 0.274 57 P C -0.744 176.548 177.300 -0.013 0.000 1.260 57 P CA -1.052 62.042 63.100 -0.011 0.000 0.793 57 P CB -0.441 31.252 31.700 -0.012 0.000 1.048 58 P HA -0.032 4.380 4.420 -0.014 0.000 0.239 58 P C -0.091 177.198 177.300 -0.018 0.000 1.184 58 P CA 0.888 63.980 63.100 -0.014 0.000 0.760 58 P CB 0.094 31.788 31.700 -0.011 0.000 0.884 59 G N -3.685 105.104 108.800 -0.019 0.000 3.126 59 G HA2 0.008 3.955 3.960 -0.022 0.000 0.224 59 G HA3 0.008 3.957 3.960 -0.019 0.000 0.224 59 G C -0.907 173.977 174.900 -0.027 0.000 1.142 59 G CA -0.800 44.287 45.100 -0.021 0.000 0.759 59 G HN -0.367 7.825 8.290 -0.017 0.088 0.550 60 A N 1.005 123.808 122.820 -0.028 0.000 3.102 60 A HA -0.493 3.807 4.320 -0.034 0.000 0.332 60 A C -1.169 176.396 177.584 -0.031 0.000 1.862 60 A CA 1.841 53.858 52.037 -0.034 0.000 0.967 60 A CB -1.563 17.410 19.000 -0.045 0.000 1.442 60 A HN -0.381 7.590 8.150 -0.025 0.165 0.640 61 T N -0.537 114.000 114.554 -0.029 0.000 3.357 61 T HA -0.328 4.011 4.350 -0.019 0.000 0.422 61 T C -2.178 172.510 174.700 -0.019 0.000 0.768 61 T CA 0.061 62.148 62.100 -0.021 0.000 2.153 61 T CB -1.569 67.288 68.868 -0.018 0.000 1.688 61 T HN -0.240 7.966 8.240 -0.032 0.015 0.659 62 P HA -0.062 4.419 4.420 -0.022 -0.075 0.288 62 P C -1.153 176.154 177.300 0.012 0.000 1.291 62 P CA -0.711 62.393 63.100 0.007 0.000 0.766 62 P CB 0.823 32.566 31.700 0.072 0.000 1.242 63 A N -2.766 120.066 122.820 0.020 0.000 3.150 63 A HA 0.414 4.742 4.320 0.014 0.000 0.328 63 A C -1.318 176.289 177.584 0.038 0.000 1.104 63 A CA -2.740 49.307 52.037 0.018 0.000 0.937 63 A CB -0.550 18.453 19.000 0.004 0.000 1.073 63 A HN -0.016 8.149 8.150 0.025 0.000 0.497 64 P HA 0.584 5.281 4.420 0.071 -0.233 0.273 64 P C -0.856 176.463 177.300 0.032 0.000 1.250 64 P CA -2.151 60.982 63.100 0.055 0.000 0.793 64 P CB -0.449 31.284 31.700 0.056 0.000 1.011 65 P HA -0.060 4.372 4.420 0.019 0.000 0.216 65 P C -0.095 177.213 177.300 0.013 0.000 1.153 65 P CA 1.296 64.407 63.100 0.018 0.000 0.844 65 P CB 0.372 32.081 31.700 0.015 0.000 0.787 66 G N -3.091 105.715 108.800 0.010 0.000 4.596 66 G HA2 -0.054 3.909 3.960 0.006 0.000 0.276 66 G HA3 -0.054 3.907 3.960 0.003 0.000 0.276 66 G C -1.070 173.831 174.900 0.002 0.000 1.013 66 G CA -0.165 44.938 45.100 0.005 0.000 0.778 66 G HN -0.353 7.943 8.290 0.010 0.000 0.389 67 A N -1.936 120.887 122.820 0.006 0.000 2.846 67 A HA -0.385 3.939 4.320 0.007 0.000 0.287 67 A C -1.323 176.257 177.584 -0.007 0.000 1.469 67 A CA 1.202 53.240 52.037 0.002 0.000 0.757 67 A CB -1.812 17.187 19.000 -0.002 0.000 1.033 67 A HN -0.063 8.095 8.150 0.012 0.000 0.516 68 A N -0.899 121.915 122.820 -0.010 0.000 3.307 68 A HA 0.185 4.490 4.320 -0.025 0.000 0.289 68 A C -2.330 175.231 177.584 -0.038 0.000 1.138 68 A CA -1.343 50.681 52.037 -0.022 0.000 0.860 68 A CB 0.559 19.548 19.000 -0.018 0.000 1.318 68 A HN 0.029 8.177 8.150 -0.004 0.000 0.551 69 P HA 0.300 4.654 4.420 -0.110 0.000 0.273 69 P C -1.994 175.224 177.300 -0.137 0.000 1.250 69 P CA -1.259 61.785 63.100 -0.093 0.000 0.793 69 P CB -0.253 31.411 31.700 -0.060 0.000 1.011 70 P HA 0.169 4.503 4.420 -0.144 0.000 0.273 70 P C -1.461 175.736 177.300 -0.170 0.000 1.250 70 P CA -1.196 61.765 63.100 -0.230 0.000 0.793 70 P CB -0.733 30.718 31.700 -0.414 0.000 1.011 71 P HA -0.009 4.366 4.420 -0.074 0.000 0.288 71 P C -0.373 176.878 177.300 -0.082 0.000 1.291 71 P CA -0.563 62.481 63.100 -0.094 0.000 0.766 71 P CB 0.369 32.023 31.700 -0.078 0.000 1.242 72 A N -1.227 121.562 122.820 -0.051 0.000 2.067 72 A HA -0.240 4.071 4.320 -0.016 0.000 0.219 72 A C -0.381 177.191 177.584 -0.019 0.000 1.158 72 A CA 1.003 53.025 52.037 -0.026 0.000 0.661 72 A CB -0.586 18.403 19.000 -0.019 0.000 0.801 72 A HN 0.052 8.174 8.150 -0.047 0.000 0.452 73 A N -2.026 120.763 122.820 -0.051 0.000 6.343 73 A HA -0.207 4.066 4.320 -0.078 0.000 0.266 73 A C -0.317 177.259 177.584 -0.013 0.000 2.062 73 A CA 0.972 52.974 52.037 -0.057 0.000 0.719 73 A CB -0.787 18.167 19.000 -0.076 0.000 1.093 73 A HN -0.579 7.494 8.150 -0.066 0.038 0.380 74 G N -2.611 106.188 108.800 -0.001 0.000 4.783 74 G HA2 -0.094 3.877 3.960 0.018 0.000 0.225 74 G HA3 -0.094 3.872 3.960 0.009 0.000 0.225 74 G C -0.039 174.873 174.900 0.019 0.000 1.572 74 G CA 0.288 45.395 45.100 0.012 0.000 1.037 74 G HN 0.098 8.384 8.290 -0.006 0.000 0.487 75 G N 1.758 110.573 108.800 0.025 0.000 2.593 75 G HA2 0.103 4.081 3.960 0.030 0.000 0.212 75 G HA3 0.103 4.089 3.960 0.044 0.000 0.212 75 G C -0.135 174.778 174.900 0.022 0.000 1.934 75 G CA -0.953 44.166 45.100 0.031 0.000 0.861 75 G HN -0.157 8.148 8.290 0.026 0.000 0.629 76 S N -0.192 115.518 115.700 0.017 0.000 3.625 76 S HA -0.092 4.371 4.470 -0.012 0.000 0.426 76 S C -2.373 172.230 174.600 0.005 0.000 0.884 76 S CA -0.120 58.081 58.200 0.002 0.000 1.322 76 S CB -0.548 62.653 63.200 0.002 0.000 0.905 76 S HN 0.135 8.460 8.310 0.024 0.000 0.586 77 P HA 0.084 4.510 4.420 0.011 0.000 0.271 77 P C -1.571 175.731 177.300 0.004 0.000 1.216 77 P CA 0.045 63.150 63.100 0.008 0.000 0.776 77 P CB 0.641 32.348 31.700 0.012 0.000 0.881 78 S N -0.863 114.840 115.700 0.006 0.000 2.908 78 S HA 0.209 4.682 4.470 0.004 0.000 0.140 78 S C -1.850 172.754 174.600 0.007 0.000 0.890 78 S CA -1.553 56.650 58.200 0.005 0.000 0.995 78 S CB 0.328 63.530 63.200 0.003 0.000 1.660 78 S HN -0.257 8.058 8.310 0.008 0.000 0.507 79 P HA 0.234 4.659 4.420 0.008 0.000 0.273 79 P C -1.873 175.432 177.300 0.008 0.000 1.250 79 P CA -0.951 62.153 63.100 0.008 0.000 0.793 79 P CB -0.428 31.276 31.700 0.008 0.000 1.011 80 P HA -0.030 4.395 4.420 0.009 0.000 0.268 80 P C -1.675 175.630 177.300 0.009 0.000 1.282 80 P CA 0.227 63.332 63.100 0.009 0.000 0.880 80 P CB -1.274 30.432 31.700 0.011 0.000 0.971 81 A N 5.560 128.385 122.820 0.008 0.000 2.556 81 A HA 0.047 4.371 4.320 0.007 0.000 0.294 81 A C -1.806 175.782 177.584 0.006 0.000 1.091 81 A CA -0.330 51.711 52.037 0.006 0.000 0.704 81 A CB 2.080 21.083 19.000 0.005 0.000 1.300 81 A HN -0.306 7.849 8.150 0.008 0.000 0.406 82 D N -1.167 119.236 120.400 0.005 0.000 4.201 82 D HA -0.185 4.457 4.640 0.004 0.000 0.238 82 D C -0.541 175.763 176.300 0.007 0.000 1.070 82 D CA 0.877 54.880 54.000 0.005 0.000 1.208 82 D CB -0.600 40.202 40.800 0.004 0.000 0.825 82 D HN 0.059 8.431 8.370 0.004 0.000 0.404 83 G N -0.025 108.779 108.800 0.007 0.000 4.683 83 G HA2 0.033 3.999 3.960 0.009 0.000 0.273 83 G HA3 0.033 4.000 3.960 0.011 0.000 0.273 83 G C -0.206 174.699 174.900 0.009 0.000 1.065 83 G CA -0.177 44.928 45.100 0.009 0.000 0.837 83 G HN 0.162 8.456 8.290 0.006 0.000 0.526 84 G N 0.328 109.132 108.800 0.007 0.000 2.929 84 G HA2 -0.118 3.845 3.960 0.005 0.000 0.335 84 G HA3 -0.118 3.847 3.960 0.007 0.000 0.335 84 G C -1.293 173.610 174.900 0.004 0.000 1.054 84 G CA -0.513 44.590 45.100 0.006 0.000 1.067 84 G HN -0.318 7.976 8.290 0.006 0.000 0.472 85 S N 2.533 118.233 115.700 0.001 0.000 2.787 85 S HA 0.011 4.478 4.470 -0.004 0.000 0.140 85 S C -1.660 172.937 174.600 -0.005 0.000 1.240 85 S CA -0.719 57.479 58.200 -0.003 0.000 1.163 85 S CB 0.957 64.154 63.200 -0.006 0.000 1.652 85 S HN -0.043 8.267 8.310 0.001 0.000 0.443 86 P HA 0.288 4.706 4.420 -0.003 0.000 0.273 86 P C -2.146 175.151 177.300 -0.006 0.000 1.250 86 P CA -1.114 61.984 63.100 -0.004 0.000 0.793 86 P CB -0.535 31.163 31.700 -0.002 0.000 1.011 87 P HA 0.174 4.589 4.420 -0.008 0.000 0.273 87 P C -1.605 175.691 177.300 -0.006 0.000 1.250 87 P CA -1.197 61.900 63.100 -0.006 0.000 0.793 87 P CB -0.628 31.069 31.700 -0.005 0.000 1.011 88 P HA 0.189 4.604 4.420 -0.007 0.000 0.273 88 P C -1.870 175.427 177.300 -0.005 0.000 1.250 88 P CA -1.446 61.650 63.100 -0.007 0.000 0.793 88 P CB -0.750 30.945 31.700 -0.008 0.000 1.011 89 P HA -0.020 4.398 4.420 -0.003 0.000 0.270 89 P C -1.171 176.127 177.300 -0.003 0.000 1.242 89 P CA -0.255 62.843 63.100 -0.003 0.000 0.768 89 P CB -0.163 31.535 31.700 -0.003 0.000 0.820 90 A N 5.039 127.857 122.820 -0.003 0.000 2.535 90 A HA -0.158 4.160 4.320 -0.003 0.000 0.290 90 A C -0.012 177.570 177.584 -0.003 0.000 1.270 90 A CA 0.503 52.538 52.037 -0.003 0.000 0.937 90 A CB -0.273 18.725 19.000 -0.003 0.000 1.096 90 A HN 0.364 8.513 8.150 -0.003 0.000 0.534 91 D N 1.775 122.174 120.400 -0.003 0.000 2.144 91 D HA -0.077 4.562 4.640 -0.002 0.000 0.207 91 D C 0.490 176.789 176.300 -0.002 0.000 0.970 91 D CA 0.424 54.422 54.000 -0.002 0.000 0.853 91 D CB 0.576 41.374 40.800 -0.002 0.000 1.007 91 D HN 0.490 8.858 8.370 -0.003 0.000 0.469 92 G N -1.946 106.853 108.800 -0.002 0.000 3.444 92 G HA2 -0.185 3.773 3.960 -0.002 0.000 0.685 92 G HA3 -0.185 3.773 3.960 -0.002 0.000 0.685 92 G C -0.562 174.336 174.900 -0.002 0.000 1.145 92 G CA -0.528 44.570 45.100 -0.002 0.000 0.973 92 G HN -0.193 8.095 8.290 -0.003 0.000 0.525 93 G N 1.285 110.084 108.800 -0.002 0.000 2.687 93 G HA2 0.511 4.470 3.960 -0.002 0.000 0.222 93 G HA3 0.511 4.547 3.960 -0.002 -0.077 0.222 93 G C -0.015 174.884 174.900 -0.002 0.000 1.445 93 G CA 0.272 45.371 45.100 -0.002 0.000 0.836 93 G HN 0.858 9.147 8.290 -0.002 0.000 0.598 94 S N 0.805 116.503 115.700 -0.002 0.000 3.454 94 S HA -0.138 4.330 4.470 -0.002 0.000 0.508 94 S C -2.203 172.396 174.600 -0.002 0.000 0.738 94 S CA -0.419 57.780 58.200 -0.002 0.000 1.383 94 S CB -1.056 62.143 63.200 -0.002 0.000 0.945 94 S HN 0.172 8.524 8.310 -0.002 -0.044 0.768 95 P HA 0.327 4.745 4.420 -0.002 0.000 0.272 95 P C -2.101 175.198 177.300 -0.002 0.000 1.240 95 P CA -1.633 61.465 63.100 -0.002 0.000 0.791 95 P CB -0.406 31.293 31.700 -0.002 0.000 0.978 96 P HA 0.056 4.475 4.420 -0.003 0.000 0.271 96 P C -0.884 176.414 177.300 -0.003 0.000 1.216 96 P CA 0.033 63.132 63.100 -0.003 0.000 0.776 96 P CB 0.432 32.130 31.700 -0.003 0.000 0.881 97 V N -2.902 117.010 119.914 -0.003 0.000 2.915 97 V HA 0.188 4.306 4.120 -0.003 0.000 0.364 97 V C 0.138 176.230 176.094 -0.003 0.000 1.354 97 V CA -1.244 61.055 62.300 -0.003 0.000 1.213 97 V CB 0.600 32.422 31.823 -0.003 0.000 1.268 97 V HN -0.365 7.823 8.190 -0.003 0.000 0.557 98 D N 0.863 121.261 120.400 -0.004 0.000 4.173 98 D HA -0.343 4.294 4.640 -0.004 0.000 0.206 98 D C 0.317 176.615 176.300 -0.005 0.000 1.143 98 D CA 1.521 55.518 54.000 -0.004 0.000 2.351 98 D CB -0.306 40.491 40.800 -0.004 0.000 1.180 98 D HN 0.254 8.556 8.370 -0.003 0.066 0.409 99 G N -1.319 107.478 108.800 -0.005 0.000 2.725 99 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.220 99 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.220 99 G C -0.457 174.439 174.900 -0.006 0.000 1.357 99 G CA -0.411 44.686 45.100 -0.005 0.000 0.866 99 G HN 0.096 8.331 8.290 -0.004 0.052 0.548 100 G N -0.472 108.324 108.800 -0.007 0.000 3.675 100 G HA2 -0.421 3.534 3.960 -0.009 0.000 0.275 100 G HA3 -0.421 3.533 3.960 -0.010 0.000 0.275 100 G C -0.004 174.891 174.900 -0.009 0.000 1.648 100 G CA -0.233 44.862 45.100 -0.009 0.000 1.093 100 G HN 0.174 8.460 8.290 -0.006 0.000 0.617 101 S N 0.188 115.882 115.700 -0.010 0.000 3.657 101 S HA -0.252 4.213 4.470 -0.009 0.000 0.793 101 S C -2.284 172.309 174.600 -0.011 0.000 1.375 101 S CA -0.362 57.832 58.200 -0.009 0.000 1.212 101 S CB 0.289 63.485 63.200 -0.006 0.000 0.468 101 S HN 0.057 8.361 8.310 -0.010 0.000 0.550 102 P HA 0.261 4.670 4.420 -0.019 0.000 0.273 102 P C -2.183 175.112 177.300 -0.009 0.000 1.250 102 P CA -0.675 62.417 63.100 -0.013 0.000 0.793 102 P CB -0.374 31.320 31.700 -0.010 0.000 1.011 103 P HA 0.275 4.686 4.420 -0.014 0.000 0.273 103 P C -1.936 175.346 177.300 -0.030 0.000 1.250 103 P CA -1.492 61.599 63.100 -0.015 0.000 0.793 103 P CB -1.006 30.690 31.700 -0.006 0.000 1.011 104 P HA 0.161 4.546 4.420 -0.059 0.000 0.273 104 P C -1.234 176.015 177.300 -0.085 0.000 1.250 104 P CA -1.234 61.820 63.100 -0.078 0.000 0.793 104 P CB -0.739 30.888 31.700 -0.121 0.000 1.011 105 P HA 0.098 4.492 4.420 -0.043 0.000 0.288 105 P C -0.128 177.119 177.300 -0.089 0.000 1.291 105 P CA -0.697 62.364 63.100 -0.065 0.000 0.766 105 P CB 0.733 32.404 31.700 -0.049 0.000 1.242 106 S N -0.521 115.153 115.700 -0.044 0.000 2.641 106 S HA -0.053 4.416 4.470 -0.002 0.000 0.261 106 S C -0.143 174.447 174.600 -0.016 0.000 1.257 106 S CA 0.676 58.868 58.200 -0.013 0.000 0.983 106 S CB 0.738 63.948 63.200 0.017 0.000 0.990 106 S HN 0.132 8.425 8.310 -0.028 0.000 0.572 107 T N 0.684 115.273 114.554 0.059 0.000 1.726 107 T HA -0.242 4.178 4.350 0.116 0.000 0.622 107 T C -1.174 173.559 174.700 0.056 0.000 0.932 107 T CA 0.737 62.882 62.100 0.075 0.000 3.307 107 T CB -0.084 68.803 68.868 0.032 0.000 1.917 107 T HN 0.202 8.502 8.240 0.100 0.000 0.408 108 H N 0.000 119.071 119.070 0.002 0.000 2.539 108 H HA 0.000 4.557 4.556 0.002 0.000 0.296 108 H CA 0.000 56.049 56.048 0.002 0.000 1.023 108 H CB 0.000 29.763 29.762 0.002 0.000 1.292 108 H HN 0.000 8.505 8.280 0.376 0.000 0.496