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 2ekx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLDD YDWFAGNISR SQSEQLLRQK GKEGAFMVRN SSQVGMYTVS DATA SEQUENCE LFSKAVNDKK GTVKHYHVHT NAENKLYLAE NYCFDSIPKL IHYHQHNSAG DATA SEQUENCE MITRLRHPVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.894 174.900 -0.011 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 1.912 117.606 115.700 -0.010 0.000 3.425 2 S HA -0.261 4.200 4.470 -0.014 0.000 0.377 2 S C -1.134 173.450 174.600 -0.027 0.000 0.989 2 S CA 0.451 58.642 58.200 -0.015 0.000 1.183 2 S CB -0.172 63.023 63.200 -0.008 0.000 0.908 2 S HN -0.028 8.280 8.310 -0.003 0.000 0.472 3 S N 0.937 116.612 115.700 -0.042 0.000 2.488 3 S HA 0.075 4.519 4.470 -0.044 0.000 0.310 3 S C -0.083 174.466 174.600 -0.086 0.000 1.093 3 S CA -0.032 58.135 58.200 -0.055 0.000 1.129 3 S CB -0.025 63.143 63.200 -0.053 0.000 0.989 3 S HN -0.332 7.940 8.310 -0.043 0.013 0.479 4 G N 3.860 112.615 108.800 -0.076 0.000 2.627 4 G HA2 -0.054 3.854 3.960 -0.086 0.000 0.680 4 G HA3 -0.054 3.985 3.960 -0.140 -0.163 0.680 4 G C -1.823 173.032 174.900 -0.075 0.000 1.341 4 G CA -0.428 44.614 45.100 -0.097 0.000 0.835 4 G HN -0.093 8.163 8.290 -0.056 0.000 0.643 5 S N 1.869 117.531 115.700 -0.064 0.000 2.594 5 S HA 0.210 4.662 4.470 -0.030 0.000 0.296 5 S C 0.554 175.132 174.600 -0.038 0.000 1.124 5 S CA -0.565 57.611 58.200 -0.038 0.000 1.011 5 S CB 2.087 65.273 63.200 -0.023 0.000 1.016 5 S HN 0.128 8.396 8.310 -0.070 0.000 0.485 6 S N 0.662 116.351 115.700 -0.018 0.000 3.309 6 S HA -0.296 4.180 4.470 0.010 0.000 0.373 6 S C -0.016 174.554 174.600 -0.049 0.000 1.083 6 S CA 0.281 58.475 58.200 -0.010 0.000 1.059 6 S CB -0.497 62.706 63.200 0.006 0.000 0.901 6 S HN 0.361 8.668 8.310 -0.005 0.000 0.505 7 G N -1.090 107.655 108.800 -0.092 0.000 2.404 7 G HA2 0.168 4.053 3.960 -0.123 0.000 0.316 7 G HA3 0.168 4.156 3.960 -0.150 -0.118 0.316 7 G C -0.758 174.000 174.900 -0.236 0.000 1.074 7 G CA -0.955 44.057 45.100 -0.147 0.000 0.989 7 G HN -0.257 7.930 8.290 -0.091 0.049 0.430 8 L N 3.480 124.498 121.223 -0.340 0.000 2.095 8 L HA -0.288 3.840 4.340 -0.353 0.000 0.204 8 L C 1.227 177.730 176.870 -0.610 0.000 1.080 8 L CA 1.996 56.435 54.840 -0.668 0.000 0.759 8 L CB 0.156 41.325 42.059 -1.483 0.000 0.914 8 L HN 0.088 8.141 8.230 -0.295 0.000 0.439 9 D N -2.425 117.783 120.400 -0.320 0.000 2.203 9 D HA -0.364 4.407 4.640 0.217 0.000 0.199 9 D C 0.603 176.810 176.300 -0.155 0.000 0.997 9 D CA 3.349 57.322 54.000 -0.044 0.000 0.863 9 D CB -0.278 40.523 40.800 0.000 0.000 0.928 9 D HN 0.086 8.288 8.370 -0.280 0.000 0.458 10 D N -2.740 117.495 120.400 -0.274 0.000 2.205 10 D HA -0.289 4.206 4.640 -0.243 0.000 0.190 10 D C 0.975 177.046 176.300 -0.382 0.000 1.002 10 D CA 2.286 56.077 54.000 -0.349 0.000 0.848 10 D CB -0.167 40.330 40.800 -0.505 0.000 0.975 10 D HN -0.038 8.135 8.370 -0.285 0.026 0.449 11 Y N -2.355 117.701 120.300 -0.406 0.000 2.536 11 Y HA -0.291 4.045 4.550 -0.356 0.000 0.354 11 Y C -0.280 175.257 175.900 -0.604 0.000 1.266 11 Y CA 0.854 58.574 58.100 -0.634 0.000 1.494 11 Y CB 0.299 37.888 38.460 -1.453 0.000 1.355 11 Y HN -0.625 7.157 8.280 -0.830 0.000 0.683 12 D N -1.670 118.481 120.400 -0.416 0.000 2.414 12 D HA 0.022 4.559 4.640 -0.172 0.000 0.237 12 D C 1.265 177.411 176.300 -0.256 0.000 0.975 12 D CA 2.486 56.350 54.000 -0.227 0.000 0.917 12 D CB 0.842 41.617 40.800 -0.042 0.000 1.061 12 D HN 0.079 8.209 8.370 -0.401 0.000 0.480 13 W N -2.729 118.555 121.300 -0.026 0.000 2.305 13 W HA -0.328 4.144 4.660 -0.471 -0.094 0.308 13 W C 0.528 176.957 176.519 -0.151 0.000 1.226 13 W CA 1.158 58.318 57.345 -0.308 0.000 1.253 13 W CB -1.212 27.929 29.460 -0.532 0.000 1.146 13 W HN -0.434 7.519 8.180 -0.378 0.000 0.507 14 F N 1.303 121.063 119.950 -0.316 0.000 2.506 14 F HA -0.131 4.626 4.527 0.142 -0.145 0.353 14 F C -0.796 174.925 175.800 -0.132 0.000 1.194 14 F CA -0.099 57.805 58.000 -0.160 0.000 1.048 14 F CB -0.774 37.965 39.000 -0.437 0.000 1.160 14 F HN -0.458 7.260 8.300 -0.958 0.007 0.598 15 A N 7.893 130.487 122.820 -0.377 0.000 1.930 15 A HA -0.057 4.150 4.320 -0.188 0.000 0.215 15 A C -0.176 177.162 177.584 -0.411 0.000 1.176 15 A CA 0.772 52.630 52.037 -0.299 0.000 0.632 15 A CB 0.845 19.720 19.000 -0.208 0.000 0.819 15 A HN 0.105 8.056 8.150 -0.332 0.000 0.445 16 G N -0.712 107.610 108.800 -0.796 0.000 2.527 16 G HA2 -0.317 3.085 3.960 -0.930 0.000 0.227 16 G HA3 -0.317 3.442 3.960 -0.335 0.000 0.227 16 G C -2.154 172.592 174.900 -0.257 0.000 1.291 16 G CA -0.346 44.392 45.100 -0.605 0.000 0.904 16 G HN -0.398 7.276 8.290 -1.026 0.000 0.577 17 N N 1.892 120.527 118.700 -0.108 0.000 2.411 17 N HA -0.251 4.460 4.740 -0.049 0.000 0.282 17 N C -0.393 175.077 175.510 -0.068 0.000 1.322 17 N CA 0.774 53.790 53.050 -0.057 0.000 0.943 17 N CB -0.700 37.778 38.487 -0.015 0.000 1.266 17 N HN 0.023 8.367 8.380 -0.060 0.000 0.486 18 I N -3.015 117.513 120.570 -0.071 0.000 2.686 18 I HA 0.372 4.507 4.170 -0.058 0.000 0.295 18 I C -1.373 174.712 176.117 -0.052 0.000 1.114 18 I CA -1.793 59.467 61.300 -0.066 0.000 1.038 18 I CB 3.586 41.535 38.000 -0.084 0.000 1.238 18 I HN -0.469 7.699 8.210 -0.070 0.000 0.420 19 S N 2.871 118.544 115.700 -0.046 0.000 2.548 19 S HA 0.066 4.513 4.470 -0.038 0.000 0.277 19 S C 1.268 175.840 174.600 -0.047 0.000 1.315 19 S CA -1.629 56.546 58.200 -0.042 0.000 1.050 19 S CB 1.086 64.264 63.200 -0.037 0.000 0.918 19 S HN 0.328 8.611 8.310 -0.046 0.000 0.497 20 R N 7.340 127.810 120.500 -0.049 0.000 2.174 20 R HA -0.321 3.982 4.340 -0.061 0.000 0.253 20 R C 1.353 177.622 176.300 -0.053 0.000 1.165 20 R CA 3.141 59.207 56.100 -0.057 0.000 0.984 20 R CB -0.458 29.802 30.300 -0.066 0.000 0.873 20 R HN 0.714 8.957 8.270 -0.046 0.000 0.456 21 S N -0.845 114.827 115.700 -0.047 0.000 2.387 21 S HA -0.173 4.269 4.470 -0.046 0.000 0.226 21 S C 1.992 176.562 174.600 -0.050 0.000 1.026 21 S CA 3.377 61.550 58.200 -0.046 0.000 0.972 21 S CB -0.249 62.928 63.200 -0.039 0.000 0.814 21 S HN -0.271 7.983 8.310 -0.044 0.029 0.477 22 Q N 1.388 121.159 119.800 -0.050 0.000 1.969 22 Q HA -0.143 4.165 4.340 -0.053 0.000 0.198 22 Q C 2.503 178.467 176.000 -0.060 0.000 0.978 22 Q CA 2.381 58.152 55.803 -0.053 0.000 0.830 22 Q CB -0.274 28.433 28.738 -0.051 0.000 0.896 22 Q HN 0.045 8.169 8.270 -0.047 0.118 0.431 23 S N -0.412 115.253 115.700 -0.058 0.000 2.414 23 S HA -0.427 4.007 4.470 -0.061 0.000 0.241 23 S C 2.319 176.885 174.600 -0.057 0.000 1.079 23 S CA 3.305 61.471 58.200 -0.056 0.000 1.087 23 S CB -0.462 62.709 63.200 -0.049 0.000 0.927 23 S HN -0.075 8.201 8.310 -0.057 0.000 0.456 24 E N 1.268 121.430 120.200 -0.062 0.000 2.006 24 E HA -0.234 4.067 4.350 -0.082 0.000 0.192 24 E C 2.420 178.948 176.600 -0.120 0.000 0.993 24 E CA 2.509 58.857 56.400 -0.086 0.000 0.808 24 E CB -0.754 28.901 29.700 -0.075 0.000 0.764 24 E HN -0.842 7.473 8.360 -0.058 0.010 0.449 25 Q N -0.677 119.065 119.800 -0.097 0.000 2.096 25 Q HA -0.321 3.952 4.340 -0.112 0.000 0.208 25 Q C 2.869 178.810 176.000 -0.098 0.000 0.993 25 Q CA 2.908 58.653 55.803 -0.097 0.000 0.862 25 Q CB -0.281 28.415 28.738 -0.071 0.000 0.915 25 Q HN -0.666 7.556 8.270 -0.080 0.000 0.416 26 L N -2.486 118.687 121.223 -0.082 0.000 2.141 26 L HA -0.261 4.039 4.340 -0.066 0.000 0.209 26 L C 2.638 179.463 176.870 -0.076 0.000 1.094 26 L CA 2.673 57.470 54.840 -0.072 0.000 0.763 26 L CB -0.534 41.486 42.059 -0.064 0.000 0.908 26 L HN 0.457 8.533 8.230 -0.076 0.109 0.437 27 L N -3.136 118.033 121.223 -0.090 0.000 2.240 27 L HA -0.287 4.038 4.340 -0.026 0.000 0.211 27 L C 1.624 178.373 176.870 -0.202 0.000 1.106 27 L CA 2.395 57.186 54.840 -0.082 0.000 0.793 27 L CB -0.370 41.667 42.059 -0.038 0.000 0.927 27 L HN -0.286 7.767 8.230 -0.094 0.121 0.446 28 R N -1.843 118.491 120.500 -0.277 0.000 2.055 28 R HA -0.219 3.760 4.340 -0.602 0.000 0.221 28 R C 2.648 178.836 176.300 -0.186 0.000 1.154 28 R CA 2.944 58.824 56.100 -0.367 0.000 0.975 28 R CB 0.203 30.299 30.300 -0.340 0.000 0.869 28 R HN 0.256 8.167 8.270 -0.214 0.231 0.437 29 Q N -0.104 119.621 119.800 -0.126 0.000 2.156 29 Q HA -0.417 3.880 4.340 -0.072 0.000 0.211 29 Q C 2.092 178.060 176.000 -0.053 0.000 0.995 29 Q CA 2.776 58.533 55.803 -0.077 0.000 0.877 29 Q CB -0.578 28.122 28.738 -0.063 0.000 0.920 29 Q HN 0.376 8.462 8.270 -0.131 0.106 0.416 30 K N 0.305 120.677 120.400 -0.046 0.000 2.089 30 K HA -0.309 4.001 4.320 -0.017 0.000 0.210 30 K C 1.032 177.636 176.600 0.006 0.000 1.048 30 K CA 0.854 57.133 56.287 -0.014 0.000 0.926 30 K CB -0.025 32.481 32.500 0.010 0.000 0.714 30 K HN -0.732 7.473 8.250 -0.061 0.008 0.448 31 G N -1.797 107.008 108.800 0.009 0.000 2.246 31 G HA2 -0.398 3.589 3.960 0.045 0.000 0.273 31 G HA3 -0.398 3.578 3.960 0.027 0.000 0.273 31 G C -0.727 174.230 174.900 0.095 0.000 1.055 31 G CA 0.328 45.454 45.100 0.044 0.000 0.851 31 G HN 0.041 8.199 8.290 -0.027 0.115 0.500 32 K N -0.398 120.089 120.400 0.145 0.000 2.621 32 K HA 0.225 4.626 4.320 0.136 0.000 0.233 32 K C -1.205 175.538 176.600 0.238 0.000 0.972 32 K CA -1.527 54.859 56.287 0.165 0.000 0.988 32 K CB 0.812 33.396 32.500 0.141 0.000 1.187 32 K HN -0.124 8.217 8.250 0.151 0.000 0.471 33 E N 4.874 125.197 120.200 0.204 0.000 2.498 33 E HA -0.278 4.154 4.350 0.137 0.000 0.252 33 E C 0.100 176.738 176.600 0.063 0.000 1.025 33 E CA 1.665 58.129 56.400 0.107 0.000 0.938 33 E CB -0.412 29.292 29.700 0.007 0.000 0.947 33 E HN 0.791 9.254 8.360 0.171 0.000 0.478 34 G N 2.243 111.072 108.800 0.049 0.000 2.255 34 G HA2 -0.356 3.653 3.960 0.006 0.000 0.196 34 G HA3 -0.356 3.637 3.960 0.056 0.000 0.196 34 G C -0.959 174.046 174.900 0.175 0.000 0.998 34 G CA -0.492 44.647 45.100 0.064 0.000 0.656 34 G HN -0.374 7.933 8.290 0.029 0.000 0.490 35 A N 2.775 125.745 122.820 0.249 0.000 2.565 35 A HA 0.170 4.874 4.320 0.356 -0.170 0.237 35 A C -1.636 176.150 177.584 0.337 0.000 1.053 35 A CA 1.189 53.408 52.037 0.302 0.000 0.755 35 A CB 0.666 19.811 19.000 0.242 0.000 0.980 35 A HN -0.311 7.930 8.150 0.254 0.061 0.506 36 F N -0.759 119.261 119.950 0.116 0.000 2.654 36 F HA 0.576 5.161 4.527 0.097 0.000 0.334 36 F C -2.517 173.354 175.800 0.118 0.000 1.078 36 F CA -2.532 55.524 58.000 0.092 0.000 0.986 36 F CB 3.868 42.888 39.000 0.034 0.000 1.362 36 F HN 0.711 9.329 8.300 0.529 0.000 0.498 37 M N -6.093 113.387 119.600 -0.199 0.000 2.790 37 M HA 0.374 4.656 4.480 -0.518 -0.112 0.272 37 M C -2.549 173.746 176.300 -0.009 0.000 1.168 37 M CA 0.004 55.150 55.300 -0.258 0.000 0.829 37 M CB 4.278 36.795 32.600 -0.139 0.000 1.675 37 M HN 0.449 8.836 8.290 0.162 0.000 0.505 38 V N -0.460 119.471 119.914 0.030 0.000 2.525 38 V HA 0.479 4.789 4.120 0.094 -0.133 0.299 38 V C -1.474 174.532 176.094 -0.148 0.000 1.034 38 V CA -0.621 61.732 62.300 0.088 0.000 0.863 38 V CB 2.963 35.003 31.823 0.363 0.000 0.999 38 V HN 0.117 8.301 8.190 -0.011 0.000 0.423 39 R N 5.427 125.876 120.500 -0.086 0.000 2.832 39 R HA 0.495 4.780 4.340 -0.386 -0.176 0.271 39 R C -1.837 174.473 176.300 0.017 0.000 0.996 39 R CA -2.681 53.322 56.100 -0.161 0.000 0.977 39 R CB 3.039 33.278 30.300 -0.101 0.000 1.168 39 R HN 0.587 8.864 8.270 0.011 0.000 0.482 40 N N -0.348 118.358 118.700 0.009 0.000 2.479 40 N HA -0.130 4.812 4.740 0.337 0.000 0.257 40 N C 0.205 175.756 175.510 0.069 0.000 1.232 40 N CA 0.635 53.770 53.050 0.142 0.000 0.920 40 N CB 0.575 39.130 38.487 0.114 0.000 1.105 40 N HN 0.247 8.449 8.380 -0.106 0.114 0.444 41 S N 3.546 119.257 115.700 0.018 0.000 2.632 41 S HA 0.136 4.643 4.470 0.062 0.000 0.271 41 S C 0.507 175.104 174.600 -0.005 0.000 1.260 41 S CA -0.866 57.341 58.200 0.012 0.000 1.010 41 S CB 1.213 64.396 63.200 -0.027 0.000 0.965 41 S HN -0.287 7.988 8.310 -0.059 0.000 0.534 42 S N 2.988 118.694 115.700 0.010 0.000 2.378 42 S HA -0.272 4.199 4.470 0.000 0.000 0.229 42 S C 0.478 175.070 174.600 -0.014 0.000 1.052 42 S CA 3.261 61.460 58.200 -0.001 0.000 1.084 42 S CB 0.244 63.444 63.200 0.000 0.000 0.950 42 S HN 0.522 8.853 8.310 0.035 0.000 0.440 43 Q N -0.346 119.438 119.800 -0.027 0.000 2.256 43 Q HA 0.103 4.429 4.340 -0.023 0.000 0.257 43 Q C -1.018 174.946 176.000 -0.060 0.000 0.936 43 Q CA -0.785 54.998 55.803 -0.033 0.000 0.903 43 Q CB 1.394 30.114 28.738 -0.030 0.000 1.263 43 Q HN -0.257 7.997 8.270 -0.027 0.000 0.440 44 V N 3.679 123.565 119.914 -0.047 0.000 2.506 44 V HA -0.277 3.796 4.120 -0.078 0.000 0.296 44 V C 0.451 176.488 176.094 -0.095 0.000 1.004 44 V CA 2.168 64.431 62.300 -0.062 0.000 1.150 44 V CB -0.382 31.430 31.823 -0.018 0.000 0.911 44 V HN 0.385 8.559 8.190 -0.027 0.000 0.476 45 G N 7.209 115.886 108.800 -0.204 0.000 2.893 45 G HA2 -0.160 3.716 3.960 -0.139 0.000 0.160 45 G HA3 -0.160 3.732 3.960 -0.112 0.000 0.160 45 G C -0.929 173.726 174.900 -0.409 0.000 2.432 45 G CA -0.147 44.829 45.100 -0.207 0.000 1.388 45 G HN -0.073 8.038 8.290 -0.298 0.000 0.415 46 M N 2.403 121.836 119.600 -0.279 0.000 2.167 46 M HA -0.014 4.392 4.480 -0.124 0.000 0.300 46 M C -1.454 174.592 176.300 -0.424 0.000 1.171 46 M CA 0.802 55.972 55.300 -0.217 0.000 1.171 46 M CB 1.272 33.845 32.600 -0.046 0.000 1.396 46 M HN -0.224 7.961 8.290 -0.175 0.000 0.466 47 Y N -3.185 117.168 120.300 0.088 0.000 2.457 47 Y HA 0.194 4.813 4.550 0.114 0.000 0.343 47 Y C -0.570 175.378 175.900 0.080 0.000 0.994 47 Y CA -0.802 57.358 58.100 0.100 0.000 1.031 47 Y CB 3.678 42.208 38.460 0.117 0.000 1.246 47 Y HN 0.031 8.384 8.280 0.121 0.000 0.449 48 T N 6.233 120.920 114.554 0.221 0.000 2.753 48 T HA 0.394 4.963 4.350 0.013 -0.211 0.297 48 T C -0.925 173.818 174.700 0.071 0.000 0.981 48 T CA -0.902 61.247 62.100 0.081 0.000 0.956 48 T CB 0.154 69.046 68.868 0.040 0.000 0.936 48 T HN 0.393 8.778 8.240 0.243 0.000 0.463 49 V N 10.132 130.082 119.914 0.059 0.000 2.304 49 V HA 0.246 4.559 4.120 0.108 -0.129 0.262 49 V C -0.751 175.413 176.094 0.116 0.000 1.061 49 V CA -1.708 60.653 62.300 0.102 0.000 0.872 49 V CB -1.154 30.718 31.823 0.082 0.000 1.077 49 V HN 0.379 8.588 8.190 0.031 0.000 0.480 50 S N 8.381 124.129 115.700 0.080 0.000 2.578 50 S HA 0.730 5.363 4.470 0.009 -0.157 0.283 50 S C -1.436 173.240 174.600 0.126 0.000 1.195 50 S CA -0.471 57.765 58.200 0.060 0.000 1.050 50 S CB 1.726 64.943 63.200 0.028 0.000 1.012 50 S HN 0.009 8.357 8.310 0.064 0.000 0.511 51 L N -2.652 118.652 121.223 0.135 0.000 2.545 51 L HA 0.453 4.973 4.340 0.214 -0.052 0.258 51 L C -2.477 174.518 176.870 0.208 0.000 0.942 51 L CA -0.003 54.961 54.840 0.206 0.000 0.855 51 L CB 3.232 45.454 42.059 0.272 0.000 1.374 51 L HN 0.070 8.343 8.230 0.071 0.000 0.411 52 F N 3.077 123.069 119.950 0.070 0.000 2.370 52 F HA 0.382 4.926 4.527 0.028 0.000 0.324 52 F C -1.771 174.062 175.800 0.055 0.000 1.116 52 F CA -1.135 56.893 58.000 0.047 0.000 1.123 52 F CB 2.821 41.845 39.000 0.039 0.000 1.238 52 F HN 0.121 8.628 8.300 0.344 0.000 0.536 53 S N 0.553 115.646 115.700 -1.012 0.000 2.611 53 S HA 0.141 4.227 4.470 -0.640 0.000 0.270 53 S C -2.357 171.759 174.600 -0.807 0.000 1.131 53 S CA -0.464 57.296 58.200 -0.733 0.000 0.826 53 S CB 2.638 65.674 63.200 -0.274 0.000 1.095 53 S HN -0.167 7.272 8.310 -1.453 0.000 0.461 54 K N -0.688 119.444 120.400 -0.447 0.000 2.444 54 K HA 0.271 4.439 4.320 -0.253 0.000 0.252 54 K C -0.952 175.567 176.600 -0.135 0.000 0.993 54 K CA -1.256 54.873 56.287 -0.263 0.000 0.847 54 K CB 2.621 35.010 32.500 -0.186 0.000 1.340 54 K HN 0.055 8.104 8.250 -0.336 0.000 0.446 55 A N 0.820 123.593 122.820 -0.079 0.000 2.387 55 A HA 0.392 4.682 4.320 -0.051 0.000 0.298 55 A C 0.432 178.000 177.584 -0.027 0.000 1.165 55 A CA -0.839 51.170 52.037 -0.047 0.000 0.814 55 A CB 1.305 20.284 19.000 -0.035 0.000 1.357 55 A HN 0.256 8.366 8.150 -0.067 0.000 0.443 56 V N -0.971 118.932 119.914 -0.019 0.000 2.220 56 V HA -0.308 3.806 4.120 -0.010 0.000 0.246 56 V C 0.680 176.771 176.094 -0.005 0.000 1.049 56 V CA 1.691 63.985 62.300 -0.010 0.000 1.003 56 V CB 0.046 31.864 31.823 -0.007 0.000 0.634 56 V HN -0.003 8.176 8.190 -0.020 0.000 0.444 57 N N 1.446 120.144 118.700 -0.003 0.000 2.767 57 N HA 0.040 4.782 4.740 0.003 0.000 0.238 57 N C -1.746 173.766 175.510 0.003 0.000 1.083 57 N CA -0.012 53.039 53.050 0.002 0.000 0.964 57 N CB -0.820 37.669 38.487 0.002 0.000 1.252 57 N HN -0.254 8.123 8.380 -0.005 0.000 0.512 58 D N 4.282 124.686 120.400 0.006 0.000 2.878 58 D HA 0.152 4.801 4.640 0.014 0.000 0.211 58 D C -0.351 175.962 176.300 0.022 0.000 1.271 58 D CA -0.009 53.998 54.000 0.012 0.000 0.845 58 D CB 2.420 43.223 40.800 0.006 0.000 1.679 58 D HN -0.429 7.945 8.370 0.007 0.000 0.536 59 K N 3.245 123.662 120.400 0.028 0.000 2.044 59 K HA -0.179 4.160 4.320 0.030 0.000 0.204 59 K C -0.000 176.632 176.600 0.053 0.000 1.049 59 K CA 1.382 57.689 56.287 0.034 0.000 0.945 59 K CB 0.415 32.932 32.500 0.028 0.000 0.724 59 K HN 0.239 8.504 8.250 0.026 0.000 0.440 60 K N -1.105 119.334 120.400 0.064 0.000 2.426 60 K HA 0.141 4.535 4.320 0.123 0.000 0.254 60 K C -0.479 176.206 176.600 0.142 0.000 0.936 60 K CA -1.138 55.212 56.287 0.105 0.000 0.801 60 K CB 2.198 34.747 32.500 0.082 0.000 1.139 60 K HN -0.746 7.623 8.250 0.053 -0.087 0.424 61 G N 1.334 110.280 108.800 0.244 0.000 2.647 61 G HA2 -0.135 3.947 3.960 0.020 0.000 0.234 61 G HA3 -0.135 3.997 3.960 0.164 -0.074 0.234 61 G C -0.191 174.898 174.900 0.314 0.000 1.252 61 G CA -0.067 45.156 45.100 0.205 0.000 0.846 61 G HN 0.142 8.620 8.290 0.312 0.000 0.589 62 T N 1.662 116.305 114.554 0.150 0.000 2.807 62 T HA 0.093 4.557 4.350 0.190 0.000 0.279 62 T C -0.826 173.982 174.700 0.179 0.000 0.993 62 T CA -0.461 61.732 62.100 0.155 0.000 0.970 62 T CB 2.115 71.020 68.868 0.062 0.000 0.950 62 T HN -0.417 7.815 8.240 -0.014 0.000 0.441 63 V N 5.467 125.507 119.914 0.210 0.000 2.455 63 V HA -0.248 4.034 4.120 0.270 0.000 0.273 63 V C -0.485 175.653 176.094 0.074 0.000 1.045 63 V CA 0.496 62.908 62.300 0.187 0.000 0.976 63 V CB 0.224 32.132 31.823 0.140 0.000 0.993 63 V HN 0.284 8.580 8.190 0.177 0.000 0.475 64 K N 7.585 127.981 120.400 -0.006 0.000 2.098 64 K HA 0.340 4.567 4.320 -0.154 0.000 0.258 64 K C -1.878 174.577 176.600 -0.240 0.000 0.973 64 K CA -1.654 54.512 56.287 -0.201 0.000 0.898 64 K CB 2.059 34.335 32.500 -0.372 0.000 1.057 64 K HN -0.070 8.196 8.250 0.028 0.000 0.447 65 H N -1.778 117.001 119.070 -0.486 0.000 3.013 65 H HA 0.229 4.582 4.556 -0.340 0.000 0.326 65 H C -1.616 173.354 175.328 -0.595 0.000 0.973 65 H CA -1.556 54.229 56.048 -0.438 0.000 1.369 65 H CB 0.844 30.436 29.762 -0.283 0.000 1.598 65 H HN 0.021 7.834 8.280 -0.778 0.000 0.518 66 Y N 3.577 123.715 120.300 -0.271 0.000 2.419 66 Y HA 0.200 4.556 4.550 -0.323 0.000 0.328 66 Y C -0.654 175.009 175.900 -0.395 0.000 1.162 66 Y CA -0.823 57.092 58.100 -0.309 0.000 1.174 66 Y CB 2.699 41.037 38.460 -0.203 0.000 1.228 66 Y HN 0.024 8.074 8.280 -0.200 0.110 0.473 67 H N -0.708 118.382 119.070 0.033 0.000 2.569 67 H HA 0.468 5.174 4.556 -0.004 -0.153 0.357 67 H C -0.297 174.830 175.328 -0.335 0.000 1.153 67 H CA -1.414 54.578 56.048 -0.095 0.000 1.193 67 H CB 3.515 33.242 29.762 -0.058 0.000 1.602 67 H HN 0.187 8.501 8.280 0.057 0.000 0.523 68 V N 3.699 123.545 119.914 -0.113 0.000 2.294 68 V HA 0.229 4.300 4.120 -0.388 -0.184 0.272 68 V C -1.099 174.822 176.094 -0.289 0.000 1.027 68 V CA -1.061 61.095 62.300 -0.240 0.000 0.823 68 V CB 0.131 31.951 31.823 -0.005 0.000 1.030 68 V HN -0.170 8.054 8.190 0.057 0.000 0.457 69 H N 8.295 127.118 119.070 -0.412 0.000 2.629 69 H HA 0.141 4.589 4.556 -0.179 0.000 0.357 69 H C -0.640 174.424 175.328 -0.440 0.000 1.121 69 H CA -0.454 55.343 56.048 -0.418 0.000 1.406 69 H CB 1.242 30.765 29.762 -0.398 0.000 1.456 69 H HN -0.344 7.335 8.280 -1.002 0.000 0.579 70 T N 2.945 117.533 114.554 0.057 0.000 2.795 70 T HA 0.377 5.029 4.350 0.173 -0.199 0.282 70 T C -0.618 174.255 174.700 0.288 0.000 0.980 70 T CA -0.728 61.468 62.100 0.160 0.000 1.012 70 T CB 1.312 70.249 68.868 0.115 0.000 0.936 70 T HN 0.059 8.361 8.240 0.102 0.000 0.457 71 N N 5.720 124.639 118.700 0.365 0.000 2.434 71 N HA -0.022 4.884 4.740 0.277 0.000 0.266 71 N C 0.884 176.485 175.510 0.151 0.000 1.223 71 N CA -0.454 52.759 53.050 0.272 0.000 0.972 71 N CB 1.882 40.500 38.487 0.219 0.000 1.207 71 N HN 0.277 8.825 8.380 0.373 0.056 0.525 72 A N 2.022 124.903 122.820 0.101 0.000 1.958 72 A HA -0.158 4.203 4.320 0.067 0.000 0.221 72 A C 0.643 178.267 177.584 0.067 0.000 1.178 72 A CA 2.453 54.532 52.037 0.069 0.000 0.642 72 A CB -0.173 18.854 19.000 0.045 0.000 0.816 72 A HN 0.598 8.803 8.150 0.092 0.000 0.453 73 E N -3.441 116.801 120.200 0.070 0.000 2.359 73 E HA -0.030 4.352 4.350 0.054 0.000 0.187 73 E C -1.296 175.356 176.600 0.087 0.000 1.081 73 E CA -0.688 55.751 56.400 0.065 0.000 0.929 73 E CB -0.335 29.395 29.700 0.051 0.000 1.086 73 E HN -0.231 8.157 8.360 0.073 0.016 0.462 74 N N -2.428 116.335 118.700 0.104 0.000 2.741 74 N HA -0.396 4.451 4.740 0.122 -0.033 0.250 74 N C -1.846 173.756 175.510 0.154 0.000 1.115 74 N CA 1.288 54.409 53.050 0.119 0.000 0.724 74 N CB -1.219 37.326 38.487 0.097 0.000 1.090 74 N HN 0.190 8.425 8.380 0.102 0.207 0.558 75 K N -2.271 118.242 120.400 0.187 0.000 2.276 75 K HA -0.049 4.392 4.320 0.202 0.000 0.283 75 K C -1.103 175.714 176.600 0.362 0.000 1.044 75 K CA -0.104 56.326 56.287 0.239 0.000 0.944 75 K CB 0.721 33.340 32.500 0.199 0.000 1.012 75 K HN -0.326 8.004 8.250 0.177 0.026 0.472 76 L N 2.664 124.089 121.223 0.337 0.000 2.309 76 L HA 0.673 5.294 4.340 0.202 -0.159 0.282 76 L C -1.013 176.127 176.870 0.451 0.000 1.036 76 L CA -1.191 53.826 54.840 0.294 0.000 0.806 76 L CB 1.338 43.515 42.059 0.197 0.000 1.220 76 L HN 0.507 8.911 8.230 0.290 0.000 0.429 77 Y N -3.368 117.041 120.300 0.181 0.000 2.558 77 Y HA 0.395 5.120 4.550 0.293 0.000 0.333 77 Y C -1.977 173.956 175.900 0.055 0.000 1.125 77 Y CA -0.969 57.262 58.100 0.219 0.000 1.039 77 Y CB 1.352 39.994 38.460 0.303 0.000 1.331 77 Y HN -0.323 7.819 8.280 -0.229 0.000 0.456 78 L N 0.501 121.746 121.223 0.037 0.000 2.470 78 L HA 0.195 4.545 4.340 -0.230 -0.148 0.219 78 L C -0.016 176.844 176.870 -0.016 0.000 1.071 78 L CA -0.047 54.704 54.840 -0.148 0.000 0.850 78 L CB 1.241 43.081 42.059 -0.364 0.000 1.040 78 L HN 0.504 8.806 8.230 0.121 0.000 0.475 79 A N -2.703 120.237 122.820 0.199 0.000 2.342 79 A HA 0.175 4.581 4.320 0.144 0.000 0.323 79 A C -1.290 176.550 177.584 0.426 0.000 1.125 79 A CA -1.722 50.451 52.037 0.227 0.000 0.785 79 A CB 1.541 20.602 19.000 0.101 0.000 1.221 79 A HN -0.672 7.674 8.150 0.327 0.000 0.463 80 E N 5.684 126.099 120.200 0.358 0.000 2.442 80 E HA -0.236 4.332 4.350 0.362 0.000 0.262 80 E C -0.198 176.536 176.600 0.224 0.000 1.004 80 E CA 1.011 57.593 56.400 0.304 0.000 0.928 80 E CB 0.341 30.178 29.700 0.229 0.000 0.937 80 E HN 0.363 8.893 8.360 0.283 0.000 0.446 81 N N -3.330 115.390 118.700 0.033 0.000 2.815 81 N HA -0.246 4.381 4.740 -0.189 0.000 0.249 81 N C -1.631 173.691 175.510 -0.315 0.000 1.114 81 N CA 1.125 54.096 53.050 -0.132 0.000 0.717 81 N CB -1.276 37.146 38.487 -0.109 0.000 1.074 81 N HN 0.393 8.750 8.380 -0.039 0.000 0.555 82 Y N -2.270 117.964 120.300 -0.109 0.000 2.519 82 Y HA 0.086 4.530 4.550 -0.177 0.000 0.336 82 Y C -1.550 174.298 175.900 -0.086 0.000 1.089 82 Y CA -0.570 57.471 58.100 -0.098 0.000 1.025 82 Y CB 3.542 42.029 38.460 0.045 0.000 1.318 82 Y HN -0.664 7.577 8.280 -0.029 0.022 0.452 83 C N 1.018 120.292 119.300 -0.043 0.000 2.626 83 C HA 0.109 4.729 4.460 0.266 0.000 0.310 83 C C -1.543 173.361 174.990 -0.143 0.000 1.191 83 C CA -1.233 57.801 59.018 0.027 0.000 1.517 83 C CB 2.935 30.640 27.740 -0.059 0.000 2.102 83 C HN 0.343 8.468 8.230 -0.175 0.000 0.479 84 F N 2.298 122.315 119.950 0.113 0.000 2.712 84 F HA 0.289 4.826 4.527 0.017 0.000 0.367 84 F C 0.400 176.255 175.800 0.092 0.000 1.132 84 F CA -1.170 56.876 58.000 0.077 0.000 1.066 84 F CB 2.711 41.769 39.000 0.097 0.000 1.416 84 F HN 0.041 8.642 8.300 0.502 0.000 0.515 85 D N -0.110 120.483 120.400 0.321 0.000 2.149 85 D HA -0.080 4.660 4.640 0.166 0.000 0.206 85 D C 0.347 176.764 176.300 0.194 0.000 0.967 85 D CA 1.674 55.800 54.000 0.211 0.000 0.848 85 D CB 1.041 41.956 40.800 0.192 0.000 0.998 85 D HN 0.325 8.946 8.370 0.418 0.000 0.474 86 S N -5.847 109.971 115.700 0.196 0.000 2.655 86 S HA 0.087 4.642 4.470 0.142 0.000 0.266 86 S C -0.982 173.649 174.600 0.051 0.000 1.149 86 S CA -1.983 56.294 58.200 0.129 0.000 0.818 86 S CB 1.654 64.918 63.200 0.108 0.000 1.130 86 S HN -0.801 7.653 8.310 0.241 0.000 0.476 87 I N 3.270 123.831 120.570 -0.016 0.000 2.099 87 I HA -0.148 3.925 4.170 -0.162 0.000 0.239 87 I C -0.031 175.979 176.117 -0.178 0.000 1.066 87 I CA 4.394 65.610 61.300 -0.140 0.000 1.324 87 I CB -2.625 35.202 38.000 -0.288 0.000 1.037 87 I HN 0.330 8.546 8.210 0.011 0.000 0.401 88 P HA -0.044 4.176 4.420 -0.334 0.000 0.223 88 P C 1.147 178.383 177.300 -0.107 0.000 1.151 88 P CA 2.406 65.438 63.100 -0.113 0.000 0.787 88 P CB -0.679 31.114 31.700 0.155 0.000 0.788 89 K N -4.477 115.935 120.400 0.019 0.000 2.418 89 K HA -0.073 4.302 4.320 0.091 0.000 0.195 89 K C 1.093 177.824 176.600 0.217 0.000 1.035 89 K CA 1.556 57.913 56.287 0.116 0.000 1.003 89 K CB -0.648 31.950 32.500 0.164 0.000 0.793 89 K HN 0.132 8.276 8.250 0.034 0.127 0.494 90 L N -1.282 119.970 121.223 0.047 0.000 2.130 90 L HA -0.073 4.495 4.340 0.380 0.000 0.200 90 L C 1.535 178.356 176.870 -0.082 0.000 1.075 90 L CA 2.520 57.328 54.840 -0.053 0.000 0.768 90 L CB 0.818 42.523 42.059 -0.590 0.000 0.933 90 L HN -0.688 7.318 8.230 -0.077 0.178 0.451 91 I N -1.777 118.585 120.570 -0.347 0.000 2.185 91 I HA -0.603 3.264 4.170 -0.504 0.000 0.246 91 I C 1.625 177.599 176.117 -0.239 0.000 1.088 91 I CA 2.050 63.062 61.300 -0.480 0.000 1.347 91 I CB -2.261 35.155 38.000 -0.974 0.000 1.041 91 I HN -0.597 7.349 8.210 -0.441 0.000 0.415 92 H N 0.627 119.578 119.070 -0.197 0.000 2.394 92 H HA -0.417 4.060 4.556 -0.132 0.000 0.297 92 H C 2.699 178.000 175.328 -0.044 0.000 1.113 92 H CA 4.004 59.989 56.048 -0.106 0.000 1.277 92 H CB 0.219 29.936 29.762 -0.074 0.000 1.370 92 H HN -0.517 7.739 8.280 -0.026 0.008 0.506 93 Y N -2.048 118.312 120.300 0.099 0.000 2.138 93 Y HA -0.324 4.262 4.550 0.060 0.000 0.286 93 Y C 2.530 178.391 175.900 -0.066 0.000 1.115 93 Y CA 4.171 62.314 58.100 0.071 0.000 1.105 93 Y CB -0.126 38.478 38.460 0.240 0.000 1.004 93 Y HN -0.009 8.353 8.280 0.354 0.131 0.494 94 H N -1.488 117.587 119.070 0.008 0.000 2.251 94 H HA -0.289 4.379 4.556 -0.112 -0.180 0.294 94 H C 2.358 177.524 175.328 -0.270 0.000 1.078 94 H CA 3.767 59.708 56.048 -0.179 0.000 1.246 94 H CB -0.193 29.365 29.762 -0.341 0.000 1.358 94 H HN -0.760 7.706 8.280 0.310 0.000 0.488 95 Q N -2.225 117.411 119.800 -0.272 0.000 2.065 95 Q HA -0.436 3.598 4.340 -0.509 0.000 0.213 95 Q C 1.977 177.792 176.000 -0.309 0.000 1.012 95 Q CA 2.697 58.252 55.803 -0.413 0.000 0.876 95 Q CB 0.171 28.626 28.738 -0.471 0.000 0.954 95 Q HN -0.140 7.865 8.270 -0.282 0.096 0.413 96 H N -2.868 116.053 119.070 -0.248 0.000 2.352 96 H HA -0.190 4.247 4.556 -0.199 0.000 0.299 96 H C 0.099 175.330 175.328 -0.161 0.000 1.097 96 H CA 2.704 58.623 56.048 -0.215 0.000 1.311 96 H CB 0.930 30.530 29.762 -0.269 0.000 1.377 96 H HN -0.600 7.523 8.280 -0.263 0.000 0.504 97 N N -5.521 113.166 118.700 -0.022 0.000 2.554 97 N HA 0.135 4.832 4.740 -0.071 0.000 0.271 97 N C -1.347 174.091 175.510 -0.119 0.000 1.081 97 N CA -0.703 52.311 53.050 -0.061 0.000 0.994 97 N CB 1.784 40.248 38.487 -0.038 0.000 1.641 97 N HN -0.252 8.039 8.380 -0.023 0.075 0.511 98 S N 3.212 118.831 115.700 -0.133 0.000 2.586 98 S HA -0.305 4.064 4.470 -0.168 0.000 0.256 98 S C -0.713 173.719 174.600 -0.281 0.000 1.392 98 S CA 1.698 59.792 58.200 -0.178 0.000 0.983 98 S CB 0.464 63.593 63.200 -0.118 0.000 0.897 98 S HN 0.266 8.511 8.310 -0.108 0.000 0.566 99 A N 0.969 123.563 122.820 -0.378 0.000 1.989 99 A HA 0.177 4.281 4.320 -0.360 0.000 0.201 99 A C -0.366 177.010 177.584 -0.347 0.000 1.720 99 A CA 0.749 52.515 52.037 -0.451 0.000 0.956 99 A CB 1.109 19.681 19.000 -0.713 0.000 1.094 99 A HN 0.671 8.642 8.150 -0.298 0.000 0.561 100 G N -1.997 106.635 108.800 -0.281 0.000 3.088 100 G HA2 0.248 4.137 3.960 -0.118 0.000 0.197 100 G HA3 0.248 4.111 3.960 -0.162 0.000 0.197 100 G C -0.250 174.593 174.900 -0.095 0.000 1.611 100 G CA 0.283 45.286 45.100 -0.162 0.000 0.771 100 G HN -0.152 7.988 8.290 -0.250 0.000 0.789 101 M N -1.409 118.147 119.600 -0.074 0.000 2.563 101 M HA 0.123 4.583 4.480 -0.032 0.000 0.231 101 M C -0.263 175.970 176.300 -0.110 0.000 1.136 101 M CA 0.639 55.908 55.300 -0.052 0.000 1.026 101 M CB 0.110 32.709 32.600 -0.003 0.000 1.597 101 M HN -0.181 8.068 8.290 -0.067 0.000 0.495 102 I N 2.483 122.942 120.570 -0.186 0.000 2.322 102 I HA 0.071 3.917 4.170 -0.541 0.000 0.292 102 I C -0.149 175.886 176.117 -0.138 0.000 1.060 102 I CA -1.614 59.501 61.300 -0.310 0.000 1.309 102 I CB -1.617 36.192 38.000 -0.319 0.000 1.415 102 I HN -0.308 7.719 8.210 -0.149 0.095 0.492 103 T N 8.447 122.961 114.554 -0.066 0.000 2.882 103 T HA -0.303 4.030 4.350 -0.030 0.000 0.330 103 T C -0.039 174.617 174.700 -0.075 0.000 1.075 103 T CA 1.558 63.640 62.100 -0.029 0.000 1.129 103 T CB 0.742 69.628 68.868 0.030 0.000 1.071 103 T HN 0.245 8.477 8.240 -0.013 0.000 0.531 104 R N 4.670 125.123 120.500 -0.078 0.000 2.325 104 R HA -0.086 4.179 4.340 -0.126 0.000 0.323 104 R C -0.705 175.507 176.300 -0.147 0.000 1.177 104 R CA -0.740 55.292 56.100 -0.113 0.000 1.018 104 R CB -1.231 29.014 30.300 -0.093 0.000 1.070 104 R HN 0.277 8.510 8.270 -0.061 0.000 0.495 105 L N 5.363 126.431 121.223 -0.258 0.000 2.706 105 L HA -0.344 3.877 4.340 -0.199 0.000 0.282 105 L C 0.758 177.503 176.870 -0.209 0.000 1.219 105 L CA 1.389 56.015 54.840 -0.357 0.000 0.935 105 L CB -0.846 40.604 42.059 -1.014 0.000 1.204 105 L HN -0.106 7.950 8.230 -0.290 0.000 0.491 106 R N 4.814 125.291 120.500 -0.038 0.000 2.090 106 R HA 0.005 4.259 4.340 -0.143 0.000 0.219 106 R C -0.499 175.713 176.300 -0.146 0.000 1.100 106 R CA 0.215 56.282 56.100 -0.055 0.000 0.991 106 R CB 1.966 32.307 30.300 0.068 0.000 0.893 106 R HN -0.066 8.154 8.270 0.065 0.089 0.443 107 H N -4.899 114.323 119.070 0.255 0.000 3.094 107 H HA 0.341 5.063 4.556 0.277 0.000 0.335 107 H C -2.869 172.701 175.328 0.404 0.000 1.254 107 H CA -1.729 54.494 56.048 0.291 0.000 1.240 107 H CB 2.875 32.736 29.762 0.164 0.000 1.936 107 H HN -0.726 7.784 8.280 0.383 0.000 0.536 108 P HA 0.138 4.192 4.420 -0.767 -0.094 0.271 108 P C -1.743 175.539 177.300 -0.030 0.000 1.218 108 P CA 0.089 63.199 63.100 0.016 0.000 0.780 108 P CB 1.202 33.071 31.700 0.282 0.000 0.901 109 V N 0.970 120.774 119.914 -0.184 0.000 2.760 109 V HA 0.236 4.330 4.120 -0.044 0.000 0.309 109 V C -1.556 174.471 176.094 -0.111 0.000 1.077 109 V CA -1.276 60.968 62.300 -0.093 0.000 0.910 109 V CB 4.237 36.027 31.823 -0.055 0.000 1.008 109 V HN -0.161 7.789 8.190 -0.399 0.000 0.424 110 S N 0.000 115.651 115.700 -0.081 0.000 2.498 110 S HA 0.000 4.404 4.470 -0.110 0.000 0.327 110 S CA 0.000 58.147 58.200 -0.089 0.000 1.107 110 S CB 0.000 63.156 63.200 -0.073 0.000 0.593 110 S HN 0.000 8.273 8.310 -0.061 0.000 0.517