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 1wiu_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKPKILTASR KIKIKAGFTH NLEVDFIGAP DPTATWTVGD SGAALAPELL DATA SEQUENCE VDAKSSTTSI FFPSAKRADS GNYKLKVKNE LGEDEAIFEV IVQ 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 L HA 0.000 4.359 4.340 0.032 0.000 0.249 1 L C 0.000 176.901 176.870 0.051 0.000 1.165 1 L CA 0.000 54.861 54.840 0.036 0.000 0.813 1 L CB 0.000 42.079 42.059 0.034 0.000 0.961 2 K N 2.519 122.948 120.400 0.048 0.000 2.185 2 K HA 0.285 4.638 4.320 0.055 0.000 0.271 2 K C -1.575 175.077 176.600 0.087 0.000 1.013 2 K CA -2.358 53.962 56.287 0.055 0.000 0.943 2 K CB 0.697 33.218 32.500 0.035 0.000 0.998 2 K HN -0.130 8.143 8.250 0.038 0.000 0.468 3 P HA 0.059 4.839 4.420 0.324 -0.166 0.252 3 P C -1.204 176.205 177.300 0.182 0.000 1.727 3 P CA -0.769 62.462 63.100 0.219 0.000 1.134 3 P CB -0.967 30.811 31.700 0.129 0.000 1.876 4 K N 3.114 123.612 120.400 0.164 0.000 2.095 4 K HA -0.121 4.251 4.320 0.086 0.000 0.258 4 K C -0.404 176.301 176.600 0.174 0.000 1.120 4 K CA -0.183 56.177 56.287 0.121 0.000 1.026 4 K CB -1.533 31.015 32.500 0.081 0.000 1.256 4 K HN -0.004 8.248 8.250 0.150 0.088 0.360 5 I N 3.627 124.300 120.570 0.171 0.000 2.496 5 I HA -0.204 4.371 4.170 0.358 -0.191 0.285 5 I C -0.915 175.279 176.117 0.127 0.000 1.080 5 I CA 1.089 62.515 61.300 0.210 0.000 1.404 5 I CB 0.704 38.766 38.000 0.103 0.000 1.403 5 I HN 0.070 8.703 8.210 0.111 -0.357 0.539 6 L N 8.073 129.380 121.223 0.139 0.000 2.840 6 L HA 0.255 4.630 4.340 0.059 0.000 0.249 6 L C -0.041 176.879 176.870 0.083 0.000 1.119 6 L CA -0.527 54.364 54.840 0.085 0.000 0.930 6 L CB 2.040 44.144 42.059 0.074 0.000 1.295 6 L HN 0.631 9.091 8.230 0.189 -0.116 0.534 7 T N 2.746 117.384 114.554 0.140 0.000 2.656 7 T HA -0.299 4.139 4.350 0.147 0.000 0.263 7 T C 0.719 175.430 174.700 0.017 0.000 1.017 7 T CA 1.693 63.883 62.100 0.149 0.000 1.216 7 T CB 0.729 69.796 68.868 0.330 0.000 0.989 7 T HN -0.998 7.357 8.240 0.192 0.000 0.507 8 A N 8.122 130.939 122.820 -0.005 0.000 1.930 8 A HA -0.072 4.198 4.320 -0.083 0.000 0.215 8 A C -0.223 177.257 177.584 -0.174 0.000 1.176 8 A CA 0.755 52.748 52.037 -0.073 0.000 0.632 8 A CB 0.116 19.096 19.000 -0.034 0.000 0.819 8 A HN 0.422 8.592 8.150 0.034 0.000 0.445 9 S N -2.738 112.886 115.700 -0.126 0.000 4.401 9 S HA -0.287 4.188 4.470 0.008 0.000 0.266 9 S C 0.216 174.681 174.600 -0.225 0.000 0.728 9 S CA 0.962 59.057 58.200 -0.174 0.000 1.273 9 S CB 0.177 63.052 63.200 -0.542 0.000 2.142 9 S HN 0.143 8.443 8.310 -0.017 0.000 0.362 10 R N 4.445 124.892 120.500 -0.087 0.000 2.024 10 R HA -0.084 4.197 4.340 -0.098 0.000 0.216 10 R C 0.148 176.431 176.300 -0.028 0.000 1.259 10 R CA 2.682 58.740 56.100 -0.069 0.000 1.001 10 R CB 1.134 31.410 30.300 -0.041 0.000 0.881 10 R HN 0.191 8.438 8.270 -0.038 0.000 0.459 11 K N -4.190 116.206 120.400 -0.006 0.000 2.263 11 K HA 0.697 5.183 4.320 0.022 -0.153 0.249 11 K C -0.626 175.963 176.600 -0.019 0.000 1.076 11 K CA -1.345 54.941 56.287 -0.002 0.000 0.884 11 K CB 3.555 36.043 32.500 -0.020 0.000 1.394 11 K HN -0.493 7.751 8.250 -0.009 0.000 0.476 12 I N 0.447 120.960 120.570 -0.095 0.000 2.603 12 I HA 0.146 4.273 4.170 -0.071 0.000 0.276 12 I C -1.702 174.226 176.117 -0.314 0.000 1.133 12 I CA -1.693 59.481 61.300 -0.209 0.000 1.070 12 I CB 2.109 39.853 38.000 -0.427 0.000 1.215 12 I HN 0.367 8.519 8.210 -0.097 0.000 0.487 13 K N 8.588 128.882 120.400 -0.176 0.000 2.228 13 K HA -0.066 4.146 4.320 -0.181 0.000 0.284 13 K C -1.018 175.447 176.600 -0.225 0.000 1.088 13 K CA 0.410 56.594 56.287 -0.172 0.000 0.941 13 K CB -0.954 31.490 32.500 -0.092 0.000 1.158 13 K HN 0.186 8.387 8.250 -0.082 0.000 0.438 14 I N 5.307 125.656 120.570 -0.368 0.000 2.460 14 I HA 0.201 4.256 4.170 -0.190 0.000 0.298 14 I C -1.138 174.846 176.117 -0.222 0.000 0.989 14 I CA -1.307 59.784 61.300 -0.349 0.000 1.173 14 I CB 2.857 40.509 38.000 -0.580 0.000 1.338 14 I HN 0.350 8.349 8.210 -0.350 0.000 0.456 15 K N 6.805 127.032 120.400 -0.288 0.000 2.276 15 K HA -0.032 4.236 4.320 -0.305 -0.131 0.283 15 K C -0.922 175.642 176.600 -0.059 0.000 1.044 15 K CA -0.521 55.497 56.287 -0.448 0.000 0.944 15 K CB 1.101 32.816 32.500 -1.308 0.000 1.012 15 K HN 0.358 8.442 8.250 -0.277 0.000 0.472 16 A N 3.607 126.464 122.820 0.062 0.000 2.567 16 A HA -0.205 4.215 4.320 0.165 0.000 0.240 16 A C 0.277 178.138 177.584 0.463 0.000 1.053 16 A CA 1.267 53.429 52.037 0.208 0.000 0.755 16 A CB -0.098 18.979 19.000 0.128 0.000 0.978 16 A HN 0.162 8.175 8.150 -0.022 0.123 0.507 17 G N 2.371 111.366 108.800 0.325 0.000 2.291 17 G HA2 -0.357 3.692 3.960 0.071 0.000 0.271 17 G HA3 -0.357 3.639 3.960 0.059 0.000 0.271 17 G C -1.559 173.330 174.900 -0.017 0.000 1.099 17 G CA 0.209 45.393 45.100 0.141 0.000 0.919 17 G HN 0.077 8.407 8.290 0.234 0.101 0.496 18 F N -2.012 117.964 119.950 0.044 0.000 2.980 18 F HA 0.282 4.832 4.527 0.039 0.000 0.335 18 F C -2.314 173.530 175.800 0.074 0.000 1.210 18 F CA -1.454 56.575 58.000 0.047 0.000 0.986 18 F CB 3.562 42.585 39.000 0.038 0.000 1.469 18 F HN -0.427 8.086 8.300 0.354 0.000 0.519 19 T N -3.894 110.835 114.554 0.292 0.000 2.812 19 T HA 0.411 5.137 4.350 0.218 -0.245 0.282 19 T C -0.959 173.828 174.700 0.145 0.000 0.990 19 T CA -2.066 60.150 62.100 0.194 0.000 0.960 19 T CB 1.538 70.482 68.868 0.127 0.000 0.948 19 T HN -0.025 8.435 8.240 0.365 0.000 0.438 20 H N 3.312 122.371 119.070 -0.018 0.000 2.710 20 H HA 0.129 4.544 4.556 -0.236 0.000 0.361 20 H C -1.296 173.810 175.328 -0.371 0.000 1.175 20 H CA 0.140 56.040 56.048 -0.247 0.000 1.206 20 H CB 3.994 33.419 29.762 -0.561 0.000 1.750 20 H HN -0.361 7.918 8.280 0.287 0.173 0.553 21 N N 1.871 120.212 118.700 -0.599 0.000 2.716 21 N HA 0.150 4.333 4.740 -0.929 0.000 0.253 21 N C -1.604 173.691 175.510 -0.358 0.000 1.170 21 N CA -0.607 52.059 53.050 -0.639 0.000 0.807 21 N CB 0.903 39.025 38.487 -0.608 0.000 1.183 21 N HN 0.216 8.025 8.380 -0.950 0.000 0.524 22 L N 2.539 123.654 121.223 -0.180 0.000 2.380 22 L HA 0.166 4.466 4.340 -0.067 0.000 0.273 22 L C -1.122 175.749 176.870 0.002 0.000 1.138 22 L CA 0.048 54.843 54.840 -0.074 0.000 0.832 22 L CB 1.353 43.388 42.059 -0.039 0.000 1.124 22 L HN 0.014 8.202 8.230 -0.071 0.000 0.454 23 E N 3.264 123.532 120.200 0.114 0.000 2.312 23 E HA 0.219 4.686 4.350 0.195 0.000 0.267 23 E C -1.814 175.010 176.600 0.374 0.000 0.894 23 E CA -1.348 55.173 56.400 0.201 0.000 0.773 23 E CB 3.196 32.977 29.700 0.135 0.000 1.241 23 E HN -0.076 8.370 8.360 0.143 0.000 0.432 24 V N -0.624 119.530 119.914 0.400 0.000 3.242 24 V HA 0.173 4.576 4.120 0.472 0.000 0.298 24 V C -2.386 173.923 176.094 0.359 0.000 1.352 24 V CA -1.130 61.461 62.300 0.486 0.000 1.052 24 V CB 5.772 38.003 31.823 0.681 0.000 1.101 24 V HN 0.208 8.595 8.190 0.329 0.000 0.446 25 D N -1.305 119.300 120.400 0.341 0.000 2.736 25 D HA 0.537 5.230 4.640 0.088 0.000 0.223 25 D C -1.819 174.653 176.300 0.288 0.000 1.231 25 D CA -0.999 53.118 54.000 0.195 0.000 0.818 25 D CB 3.300 44.162 40.800 0.104 0.000 1.587 25 D HN -0.068 8.525 8.370 0.371 0.000 0.463 26 F N -5.943 114.047 119.950 0.067 0.000 2.639 26 F HA 0.594 5.336 4.527 0.039 -0.191 0.320 26 F C -2.558 173.261 175.800 0.032 0.000 1.128 26 F CA -1.275 56.750 58.000 0.042 0.000 1.037 26 F CB 2.668 41.685 39.000 0.029 0.000 1.288 26 F HN 0.170 8.085 8.300 -0.453 0.114 0.463 27 I N 2.811 123.437 120.570 0.092 0.000 2.349 27 I HA 0.067 4.183 4.170 -0.089 0.000 0.302 27 I C -0.146 176.044 176.117 0.123 0.000 1.180 27 I CA -1.376 59.937 61.300 0.021 0.000 1.405 27 I CB -1.580 36.439 38.000 0.032 0.000 1.474 27 I HN 0.083 8.297 8.210 0.148 0.084 0.632 28 G N 5.522 114.399 108.800 0.129 0.000 2.481 28 G HA2 0.758 4.975 3.960 0.178 0.000 0.315 28 G HA3 0.758 4.967 3.960 0.414 0.000 0.315 28 G C -2.532 172.435 174.900 0.111 0.000 1.231 28 G CA -1.517 43.717 45.100 0.223 0.000 0.968 28 G HN -0.395 7.852 8.290 -0.071 0.000 0.482 29 A N 0.772 123.648 122.820 0.093 0.000 2.441 29 A HA 0.295 4.748 4.320 0.062 -0.096 0.295 29 A C -3.629 173.982 177.584 0.045 0.000 0.992 29 A CA -0.895 51.176 52.037 0.056 0.000 0.603 29 A CB 0.073 19.091 19.000 0.030 0.000 1.385 29 A HN 0.140 8.414 8.150 0.097 -0.065 0.470 30 P HA -0.070 4.364 4.420 0.024 0.000 0.242 30 P C -2.041 175.280 177.300 0.036 0.000 1.197 30 P CA 0.778 63.895 63.100 0.028 0.000 0.765 30 P CB 0.325 32.037 31.700 0.020 0.000 0.936 31 D N -2.264 118.166 120.400 0.050 0.000 2.492 31 D HA 0.218 4.898 4.640 0.067 0.000 0.229 31 D C -2.560 173.788 176.300 0.079 0.000 1.345 31 D CA -1.476 52.561 54.000 0.061 0.000 0.912 31 D CB 1.703 42.529 40.800 0.043 0.000 1.526 31 D HN -0.669 7.832 8.370 0.053 -0.100 0.505 32 P HA 0.456 5.015 4.420 0.084 -0.088 0.278 32 P C -1.063 176.299 177.300 0.103 0.000 1.258 32 P CA -0.914 62.270 63.100 0.140 0.000 0.811 32 P CB 1.187 33.078 31.700 0.317 0.000 1.063 33 T N 3.881 118.445 114.554 0.016 0.000 2.791 33 T HA 0.187 4.553 4.350 0.028 0.000 0.288 33 T C -1.597 173.031 174.700 -0.120 0.000 0.999 33 T CA -0.665 61.425 62.100 -0.017 0.000 0.952 33 T CB 1.204 70.057 68.868 -0.024 0.000 0.938 33 T HN 0.109 8.235 8.240 -0.017 0.105 0.444 34 A N 8.332 131.080 122.820 -0.120 0.000 2.316 34 A HA 0.648 4.961 4.320 -0.409 -0.239 0.324 34 A C -0.977 176.461 177.584 -0.242 0.000 1.375 34 A CA -1.873 49.982 52.037 -0.304 0.000 0.882 34 A CB 1.212 19.994 19.000 -0.363 0.000 1.152 34 A HN 0.409 8.554 8.150 -0.008 0.000 0.512 35 T N 5.892 120.302 114.554 -0.241 0.000 2.794 35 T HA 0.062 4.381 4.350 -0.050 0.000 0.296 35 T C -0.980 173.597 174.700 -0.205 0.000 0.949 35 T CA -0.052 61.964 62.100 -0.140 0.000 1.101 35 T CB 0.671 69.483 68.868 -0.095 0.000 0.905 35 T HN 0.263 8.351 8.240 -0.254 0.000 0.516 36 W N 7.216 128.478 121.300 -0.062 0.000 2.228 36 W HA 0.047 4.656 4.660 -0.086 0.000 0.364 36 W C -1.118 175.326 176.519 -0.124 0.000 0.917 36 W CA -1.106 56.188 57.345 -0.086 0.000 1.513 36 W CB 0.004 29.418 29.460 -0.077 0.000 1.494 36 W HN 0.724 9.007 8.180 0.172 0.000 0.346 37 T N 0.944 115.558 114.554 0.100 0.000 2.934 37 T HA 0.358 4.738 4.350 -0.039 -0.053 0.283 37 T C -0.869 173.776 174.700 -0.090 0.000 1.005 37 T CA -2.035 60.059 62.100 -0.009 0.000 1.041 37 T CB 2.008 70.867 68.868 -0.017 0.000 1.042 37 T HN 0.561 8.830 8.240 0.049 0.000 0.505 38 V N 2.644 122.426 119.914 -0.219 0.000 3.140 38 V HA 0.105 3.852 4.120 -0.620 0.000 0.379 38 V C -0.443 175.598 176.094 -0.088 0.000 1.296 38 V CA -2.973 59.103 62.300 -0.373 0.000 1.351 38 V CB -0.283 31.261 31.823 -0.466 0.000 1.311 38 V HN -0.160 7.792 8.190 -0.171 0.136 0.508 39 G N 2.686 111.485 108.800 -0.001 0.000 2.193 39 G HA2 -0.398 3.586 3.960 0.040 0.000 0.232 39 G HA3 -0.398 3.708 3.960 0.084 -0.096 0.232 39 G C -1.546 173.367 174.900 0.021 0.000 0.628 39 G CA 1.172 46.298 45.100 0.043 0.000 1.056 39 G HN 0.055 8.285 8.290 0.006 0.064 0.328 40 D N 3.008 123.410 120.400 0.004 0.000 3.785 40 D HA -0.079 4.568 4.640 0.011 0.000 0.241 40 D C -1.508 174.790 176.300 -0.004 0.000 1.488 40 D CA 0.196 54.197 54.000 0.002 0.000 0.912 40 D CB 1.152 41.949 40.800 -0.005 0.000 1.418 40 D HN -0.096 8.274 8.370 -0.000 0.000 0.749 41 S N -1.516 114.183 115.700 -0.001 0.000 3.884 41 S HA -0.244 4.225 4.470 -0.003 0.000 0.374 41 S C 0.434 175.028 174.600 -0.010 0.000 0.971 41 S CA 0.166 58.364 58.200 -0.005 0.000 1.152 41 S CB -0.075 63.123 63.200 -0.004 0.000 0.877 41 S HN -0.169 8.144 8.310 0.004 0.000 0.491 42 G N -2.921 105.871 108.800 -0.012 0.000 2.184 42 G HA2 -0.310 3.639 3.960 -0.019 0.000 0.264 42 G HA3 -0.310 3.640 3.960 -0.017 0.000 0.264 42 G C -0.848 174.037 174.900 -0.025 0.000 0.975 42 G CA 0.014 45.103 45.100 -0.018 0.000 0.642 42 G HN -0.123 8.162 8.290 -0.009 0.000 0.536 43 A N -1.631 121.172 122.820 -0.028 0.000 2.613 43 A HA -0.160 4.137 4.320 -0.038 0.000 0.230 43 A C -0.827 176.719 177.584 -0.063 0.000 1.051 43 A CA 1.157 53.167 52.037 -0.045 0.000 0.754 43 A CB 0.595 19.564 19.000 -0.052 0.000 0.979 43 A HN -0.408 7.597 8.150 -0.021 0.132 0.510 44 A N 1.622 124.399 122.820 -0.071 0.000 2.355 44 A HA 0.181 4.573 4.320 -0.066 -0.111 0.324 44 A C -0.569 176.933 177.584 -0.136 0.000 1.117 44 A CA -1.523 50.468 52.037 -0.077 0.000 0.785 44 A CB 2.965 21.941 19.000 -0.041 0.000 1.254 44 A HN 0.025 8.138 8.150 -0.063 0.000 0.453 45 L N -1.936 119.177 121.223 -0.183 0.000 3.094 45 L HA 0.317 4.523 4.340 -0.224 0.000 0.254 45 L C -1.103 175.659 176.870 -0.180 0.000 1.298 45 L CA -1.004 53.676 54.840 -0.267 0.000 1.050 45 L CB -1.388 40.307 42.059 -0.607 0.000 1.420 45 L HN 0.078 8.233 8.230 -0.125 0.000 0.548 46 A N -0.515 122.240 122.820 -0.109 0.000 1.850 46 A HA 0.164 4.421 4.320 -0.104 0.000 0.212 46 A C -0.048 177.490 177.584 -0.076 0.000 1.208 46 A CA 2.541 54.527 52.037 -0.085 0.000 0.609 46 A CB -1.203 17.771 19.000 -0.044 0.000 0.860 46 A HN -0.107 7.912 8.150 -0.089 0.077 0.448 47 P HA -0.071 4.328 4.420 -0.035 0.000 0.242 47 P C -1.071 176.207 177.300 -0.037 0.000 1.197 47 P CA 0.925 64.001 63.100 -0.040 0.000 0.765 47 P CB -0.185 31.497 31.700 -0.030 0.000 0.936 48 E N -4.070 116.097 120.200 -0.055 0.000 2.548 48 E HA 0.252 4.598 4.350 -0.006 0.000 0.206 48 E C -1.761 174.807 176.600 -0.054 0.000 1.005 48 E CA -0.386 55.996 56.400 -0.029 0.000 0.951 48 E CB 0.376 30.071 29.700 -0.009 0.000 1.035 48 E HN 0.143 8.355 8.360 -0.083 0.099 0.470 49 L N -7.863 113.301 121.223 -0.099 0.000 3.141 49 L HA 0.282 4.593 4.340 -0.048 0.000 0.305 49 L C -2.528 174.265 176.870 -0.128 0.000 0.875 49 L CA 0.324 55.082 54.840 -0.137 0.000 1.073 49 L CB 0.645 42.473 42.059 -0.385 0.000 1.674 49 L HN -0.496 7.519 8.230 -0.088 0.162 0.362 50 L N -1.961 119.208 121.223 -0.090 0.000 2.358 50 L HA 0.384 4.684 4.340 -0.066 0.000 0.268 50 L C -1.495 175.320 176.870 -0.092 0.000 1.032 50 L CA -0.803 54.009 54.840 -0.047 0.000 0.805 50 L CB 2.707 44.782 42.059 0.028 0.000 1.253 50 L HN -0.085 8.019 8.230 -0.054 0.093 0.452 51 V N 1.067 120.931 119.914 -0.083 0.000 2.891 51 V HA 0.225 4.313 4.120 -0.162 -0.066 0.304 51 V C -1.770 174.309 176.094 -0.026 0.000 1.171 51 V CA -1.010 61.222 62.300 -0.113 0.000 0.943 51 V CB 4.184 35.922 31.823 -0.141 0.000 1.037 51 V HN 0.071 8.217 8.190 -0.072 0.000 0.427 52 D N 4.625 125.039 120.400 0.023 0.000 2.581 52 D HA 0.330 5.007 4.640 0.062 0.000 0.232 52 D C -2.118 174.304 176.300 0.204 0.000 1.143 52 D CA -1.626 52.423 54.000 0.081 0.000 0.881 52 D CB 3.812 44.635 40.800 0.038 0.000 1.500 52 D HN 0.344 8.710 8.370 -0.008 0.000 0.458 53 A N -2.562 120.380 122.820 0.203 0.000 2.589 53 A HA 0.137 4.665 4.320 0.346 0.000 0.296 53 A C -1.910 175.787 177.584 0.188 0.000 1.062 53 A CA -0.492 51.716 52.037 0.285 0.000 0.686 53 A CB 3.510 22.726 19.000 0.360 0.000 1.282 53 A HN 0.274 8.508 8.150 0.140 0.000 0.404 54 K N 0.821 121.319 120.400 0.163 0.000 2.340 54 K HA 0.439 4.798 4.320 0.065 0.000 0.244 54 K C 0.440 177.040 176.600 0.001 0.000 0.973 54 K CA -2.764 53.554 56.287 0.053 0.000 0.828 54 K CB 2.326 34.819 32.500 -0.011 0.000 1.226 54 K HN 0.259 8.524 8.250 0.208 0.110 0.437 55 S N 1.368 117.060 115.700 -0.013 0.000 2.365 55 S HA -0.380 4.174 4.470 0.140 0.000 0.225 55 S C 0.341 174.760 174.600 -0.301 0.000 1.039 55 S CA 3.214 61.409 58.200 -0.008 0.000 1.033 55 S CB -0.073 63.129 63.200 0.002 0.000 0.887 55 S HN 0.511 8.821 8.310 -0.000 0.000 0.447 56 S N -1.907 113.546 115.700 -0.413 0.000 2.622 56 S HA 0.442 4.738 4.470 -0.653 -0.218 0.236 56 S C -0.307 173.737 174.600 -0.927 0.000 0.956 56 S CA 0.248 58.083 58.200 -0.609 0.000 0.971 56 S CB 0.213 63.256 63.200 -0.262 0.000 0.782 56 S HN -0.253 7.906 8.310 -0.251 0.000 0.468 57 T N -0.012 113.827 114.554 -1.192 0.000 2.674 57 T HA 0.262 4.219 4.350 -0.645 0.007 0.298 57 T C -2.557 172.123 174.700 -0.035 0.000 1.775 57 T CA 0.193 61.925 62.100 -0.613 0.000 0.960 57 T CB 1.596 70.351 68.868 -0.189 0.000 1.976 57 T HN -0.190 7.192 8.240 -1.094 0.201 0.459 58 T N 0.548 115.262 114.554 0.267 0.000 2.983 58 T HA 0.238 4.852 4.350 0.332 -0.065 0.357 58 T C -3.021 171.956 174.700 0.462 0.000 1.830 58 T CA 0.137 62.504 62.100 0.444 0.000 1.080 58 T CB 1.001 70.276 68.868 0.679 0.000 1.675 58 T HN 0.167 8.466 8.240 0.229 0.079 0.497 59 S N 2.786 118.725 115.700 0.397 0.000 2.535 59 S HA 0.400 5.067 4.470 0.269 -0.035 0.272 59 S C -2.408 172.244 174.600 0.088 0.000 1.149 59 S CA -0.655 57.695 58.200 0.249 0.000 0.888 59 S CB 2.051 65.383 63.200 0.220 0.000 1.110 59 S HN 0.193 8.622 8.310 0.376 0.107 0.463 60 I N -5.674 114.811 120.570 -0.141 0.000 2.892 60 I HA 0.702 5.150 4.170 -0.008 -0.282 0.306 60 I C -2.687 173.528 176.117 0.163 0.000 1.078 60 I CA -2.433 58.759 61.300 -0.179 0.000 1.032 60 I CB 4.124 41.593 38.000 -0.886 0.000 1.229 60 I HN 0.127 8.117 8.210 -0.194 0.104 0.435 61 F N -0.790 119.093 119.950 -0.112 0.000 2.470 61 F HA 0.369 5.143 4.527 0.225 -0.112 0.329 61 F C -0.446 175.386 175.800 0.053 0.000 1.072 61 F CA -1.485 56.565 58.000 0.083 0.000 0.989 61 F CB 4.215 43.219 39.000 0.007 0.000 1.193 61 F HN -0.086 8.288 8.300 0.191 0.040 0.481 62 F N -1.147 118.816 119.950 0.023 0.000 2.619 62 F HA 0.492 5.064 4.527 0.075 0.000 0.382 62 F C -1.569 174.281 175.800 0.084 0.000 1.466 62 F CA -2.912 55.119 58.000 0.051 0.000 1.137 62 F CB -0.571 38.431 39.000 0.003 0.000 1.205 62 F HN 0.434 8.929 8.300 0.324 0.000 0.525 63 P HA -0.022 4.515 4.420 0.194 0.000 0.228 63 P C -0.277 177.110 177.300 0.146 0.000 1.151 63 P CA 1.608 64.834 63.100 0.211 0.000 0.770 63 P CB -0.251 31.593 31.700 0.239 0.000 0.786 64 S N -2.587 113.197 115.700 0.139 0.000 2.525 64 S HA 0.068 4.584 4.470 0.076 0.000 0.242 64 S C -1.011 173.665 174.600 0.126 0.000 1.164 64 S CA -1.012 57.245 58.200 0.096 0.000 1.154 64 S CB -0.170 63.064 63.200 0.057 0.000 0.875 64 S HN -0.676 7.654 8.310 0.156 0.073 0.482 65 A N 0.542 123.476 122.820 0.189 0.000 2.440 65 A HA -0.025 4.601 4.320 0.219 -0.175 0.251 65 A C -1.383 176.300 177.584 0.166 0.000 1.089 65 A CA -0.148 52.017 52.037 0.213 0.000 0.779 65 A CB 1.135 20.281 19.000 0.243 0.000 1.022 65 A HN -0.161 8.056 8.150 0.210 0.059 0.492 66 K N 1.916 122.400 120.400 0.139 0.000 2.263 66 K HA 0.256 4.750 4.320 0.128 -0.098 0.249 66 K C 1.591 178.249 176.600 0.097 0.000 1.076 66 K CA -1.145 55.210 56.287 0.113 0.000 0.884 66 K CB 3.345 35.895 32.500 0.084 0.000 1.394 66 K HN -0.393 8.113 8.250 0.147 -0.167 0.476 67 R N -0.340 120.208 120.500 0.080 0.000 2.091 67 R HA -0.342 4.030 4.340 0.053 0.000 0.238 67 R C 2.121 178.459 176.300 0.064 0.000 1.136 67 R CA 3.764 59.900 56.100 0.061 0.000 0.959 67 R CB -0.468 29.862 30.300 0.050 0.000 0.856 67 R HN 0.529 8.846 8.270 0.078 0.000 0.437 68 A N -3.072 119.788 122.820 0.066 0.000 2.125 68 A HA -0.154 4.202 4.320 0.061 0.000 0.219 68 A C 0.427 178.073 177.584 0.102 0.000 1.156 68 A CA 1.931 54.010 52.037 0.070 0.000 0.671 68 A CB -0.947 18.087 19.000 0.057 0.000 0.794 68 A HN 0.008 8.196 8.150 0.063 0.000 0.459 69 D N -3.504 116.971 120.400 0.126 0.000 2.351 69 D HA -0.219 4.569 4.640 0.246 0.000 0.216 69 D C -0.178 176.254 176.300 0.220 0.000 0.968 69 D CA 1.944 56.068 54.000 0.208 0.000 0.899 69 D CB 0.412 41.341 40.800 0.215 0.000 0.907 69 D HN -0.467 7.781 8.370 0.109 0.187 0.514 70 S N -0.661 115.117 115.700 0.130 0.000 2.519 70 S HA -0.250 4.420 4.470 0.076 -0.154 0.320 70 S C -0.085 174.608 174.600 0.155 0.000 1.179 70 S CA 0.993 59.255 58.200 0.105 0.000 1.173 70 S CB -0.379 62.855 63.200 0.056 0.000 1.224 70 S HN -0.637 7.553 8.310 0.100 0.181 0.542 71 G N 5.461 114.410 108.800 0.248 0.000 2.782 71 G HA2 0.152 4.205 3.960 0.156 0.000 0.304 71 G HA3 0.152 4.259 3.960 0.245 0.000 0.304 71 G C -2.807 172.282 174.900 0.315 0.000 1.315 71 G CA -0.329 44.918 45.100 0.245 0.000 0.791 71 G HN 0.064 8.526 8.290 0.285 0.000 0.519 72 N N 0.470 119.326 118.700 0.261 0.000 2.699 72 N HA 0.277 5.201 4.740 0.306 0.000 0.232 72 N C -1.069 174.662 175.510 0.367 0.000 1.027 72 N CA -1.456 51.765 53.050 0.285 0.000 0.920 72 N CB 0.438 39.024 38.487 0.166 0.000 1.148 72 N HN -0.242 8.241 8.380 0.172 0.000 0.509 73 Y N 5.356 125.813 120.300 0.262 0.000 2.683 73 Y HA -0.197 4.674 4.550 0.274 -0.156 0.355 73 Y C -0.162 176.013 175.900 0.458 0.000 1.199 73 Y CA -0.039 58.270 58.100 0.348 0.000 1.654 73 Y CB -1.725 36.975 38.460 0.399 0.000 1.361 73 Y HN 0.230 9.025 8.280 0.858 0.000 0.493 74 K N 3.612 124.227 120.400 0.358 0.000 2.211 74 K HA 0.249 4.833 4.320 0.439 0.000 0.275 74 K C -1.818 174.882 176.600 0.165 0.000 1.024 74 K CA -0.870 55.597 56.287 0.300 0.000 0.887 74 K CB 1.388 33.975 32.500 0.145 0.000 1.084 74 K HN 0.057 8.457 8.250 0.203 -0.028 0.463 75 L N 4.483 125.764 121.223 0.096 0.000 2.346 75 L HA 0.951 5.290 4.340 -0.333 -0.198 0.274 75 L C -2.375 174.338 176.870 -0.262 0.000 1.007 75 L CA -1.790 52.838 54.840 -0.353 0.000 0.818 75 L CB 4.209 45.506 42.059 -1.270 0.000 1.284 75 L HN 0.520 8.952 8.230 0.336 0.000 0.424 76 K N 5.305 125.511 120.400 -0.323 0.000 2.507 76 K HA 0.439 4.730 4.320 -0.228 -0.107 0.252 76 K C -2.280 174.106 176.600 -0.356 0.000 0.943 76 K CA -1.117 55.014 56.287 -0.260 0.000 0.808 76 K CB 3.414 35.818 32.500 -0.160 0.000 1.142 76 K HN 0.446 8.474 8.250 -0.370 0.000 0.426 77 V N 4.146 123.798 119.914 -0.437 0.000 2.448 77 V HA 1.099 5.129 4.120 -0.465 -0.190 0.295 77 V C -1.771 174.111 176.094 -0.353 0.000 1.025 77 V CA -3.561 58.393 62.300 -0.577 0.000 0.859 77 V CB 2.223 33.235 31.823 -1.352 0.000 0.988 77 V HN 0.321 8.279 8.190 -0.387 0.000 0.431 78 K N 4.653 124.923 120.400 -0.217 0.000 2.261 78 K HA 0.381 4.711 4.320 -0.098 -0.069 0.242 78 K C -1.818 174.760 176.600 -0.037 0.000 1.083 78 K CA -2.175 54.049 56.287 -0.104 0.000 0.880 78 K CB 2.981 35.434 32.500 -0.078 0.000 1.353 78 K HN 0.518 8.645 8.250 -0.205 0.000 0.486 79 N N -0.835 117.861 118.700 -0.007 0.000 3.193 79 N HA 0.241 4.995 4.740 0.024 0.000 0.234 79 N C -1.130 174.389 175.510 0.015 0.000 1.267 79 N CA 1.226 54.289 53.050 0.022 0.000 0.875 79 N CB 1.496 40.018 38.487 0.058 0.000 1.592 79 N HN 0.116 8.487 8.380 -0.015 0.000 0.648 80 E N 4.993 125.199 120.200 0.010 0.000 3.871 80 E HA -0.445 3.908 4.350 0.005 0.000 0.238 80 E C -0.722 175.879 176.600 0.002 0.000 1.237 80 E CA 3.091 59.495 56.400 0.007 0.000 2.074 80 E CB -0.875 28.832 29.700 0.012 0.000 1.805 80 E HN 0.621 8.987 8.360 0.008 0.000 0.314 81 L N -1.860 119.365 121.223 0.004 0.000 2.840 81 L HA 0.232 4.570 4.340 -0.003 0.000 0.249 81 L C 0.631 177.501 176.870 -0.001 0.000 1.119 81 L CA -0.084 54.756 54.840 0.000 0.000 0.930 81 L CB 1.634 43.695 42.059 0.002 0.000 1.295 81 L HN -0.184 8.043 8.230 0.009 0.008 0.534 82 G N 0.327 109.130 108.800 0.005 0.000 2.503 82 G HA2 0.052 4.014 3.960 0.004 0.000 0.257 82 G HA3 0.052 4.022 3.960 0.017 0.000 0.257 82 G C -2.719 172.175 174.900 -0.010 0.000 1.214 82 G CA 0.044 45.147 45.100 0.005 0.000 0.839 82 G HN -0.360 7.936 8.290 0.010 0.000 0.559 83 E N -0.505 119.684 120.200 -0.018 0.000 2.372 83 E HA 0.320 4.739 4.350 -0.066 -0.108 0.279 83 E C -2.522 174.047 176.600 -0.052 0.000 0.946 83 E CA -1.415 54.957 56.400 -0.047 0.000 0.769 83 E CB 3.398 33.072 29.700 -0.043 0.000 1.230 83 E HN -0.149 8.206 8.360 -0.009 0.000 0.442 84 D N 1.598 121.941 120.400 -0.094 0.000 2.599 84 D HA 0.299 4.906 4.640 -0.054 0.000 0.252 84 D C -2.264 173.960 176.300 -0.127 0.000 1.232 84 D CA 0.260 54.207 54.000 -0.087 0.000 0.819 84 D CB 4.684 45.443 40.800 -0.067 0.000 1.401 84 D HN 0.314 8.605 8.370 -0.131 0.000 0.429 85 E N -0.796 119.349 120.200 -0.092 0.000 2.363 85 E HA 0.355 4.731 4.350 -0.137 -0.108 0.281 85 E C -2.182 174.390 176.600 -0.047 0.000 0.953 85 E CA -0.504 55.843 56.400 -0.088 0.000 0.778 85 E CB 4.292 33.953 29.700 -0.065 0.000 1.220 85 E HN 0.197 8.520 8.360 -0.062 0.000 0.431 86 A N 3.967 126.793 122.820 0.010 0.000 2.343 86 A HA 0.509 4.746 4.320 -0.138 0.000 0.316 86 A C -2.341 175.201 177.584 -0.069 0.000 1.104 86 A CA -1.482 50.527 52.037 -0.047 0.000 0.768 86 A CB 3.345 22.402 19.000 0.096 0.000 1.213 86 A HN 0.735 8.900 8.150 0.026 0.000 0.456 87 I N 1.826 122.213 120.570 -0.305 0.000 2.331 87 I HA 0.148 4.412 4.170 0.158 0.000 0.292 87 I C -2.279 173.630 176.117 -0.347 0.000 0.998 87 I CA -1.093 60.140 61.300 -0.113 0.000 1.267 87 I CB 1.065 39.028 38.000 -0.062 0.000 1.386 87 I HN 0.362 8.372 8.210 -0.332 0.000 0.476 88 F N 8.439 128.512 119.950 0.206 0.000 2.513 88 F HA 0.158 4.780 4.527 0.158 0.000 0.358 88 F C -2.041 173.876 175.800 0.196 0.000 1.118 88 F CA -1.890 56.246 58.000 0.228 0.000 1.037 88 F CB 1.355 40.589 39.000 0.391 0.000 1.276 88 F HN 0.431 9.039 8.300 0.652 0.084 0.446 89 E N 4.530 124.856 120.200 0.210 0.000 2.104 89 E HA 0.008 4.483 4.350 0.208 0.000 0.278 89 E C -1.502 175.147 176.600 0.082 0.000 1.127 89 E CA -0.154 56.337 56.400 0.153 0.000 0.897 89 E CB 0.331 30.075 29.700 0.073 0.000 1.043 89 E HN 0.224 8.654 8.360 0.117 0.000 0.410 90 V N 6.768 126.733 119.914 0.086 0.000 2.394 90 V HA 0.120 4.218 4.120 -0.228 -0.114 0.282 90 V C -1.434 174.616 176.094 -0.072 0.000 1.031 90 V CA -1.809 60.403 62.300 -0.148 0.000 0.881 90 V CB 0.650 32.159 31.823 -0.524 0.000 0.982 90 V HN 0.255 8.590 8.190 0.243 0.000 0.451 91 I N 6.208 126.695 120.570 -0.139 0.000 2.797 91 I HA 0.350 4.507 4.170 -0.021 0.000 0.307 91 I C -2.548 173.498 176.117 -0.119 0.000 1.033 91 I CA -2.002 59.250 61.300 -0.080 0.000 1.071 91 I CB 3.803 41.763 38.000 -0.067 0.000 1.255 91 I HN 0.419 8.498 8.210 -0.218 0.000 0.445 92 V N 4.509 124.386 119.914 -0.061 0.000 2.612 92 V HA 0.886 5.245 4.120 -0.111 -0.305 0.301 92 V C -1.345 174.728 176.094 -0.035 0.000 1.059 92 V CA -2.077 60.187 62.300 -0.059 0.000 0.886 92 V CB 1.600 33.419 31.823 -0.006 0.000 1.007 92 V HN 0.205 8.378 8.190 -0.028 0.000 0.426 93 Q N 0.000 119.765 119.800 -0.059 0.000 2.315 93 Q HA 0.000 4.331 4.340 -0.015 0.000 0.214 93 Q CA 0.000 55.778 55.803 -0.041 0.000 1.022 93 Q CB 0.000 28.706 28.738 -0.054 0.000 1.108 93 Q HN 0.000 8.212 8.270 -0.097 0.000 0.481