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 1hsm_1_A DATA FIRST_RESID 3 DATA SEQUENCE NAPKRPPSAF FLFCSEYRPK IKGEHPGLSI GDVAKKLGEM WNNTAADDKQ DATA SEQUENCE PYEKKAAKLK EKYEKDIAAY RAKGKPDAA 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 3 N HA 0.000 4.889 4.740 0.248 0.000 0.220 3 N C 0.000 175.329 175.510 -0.302 0.000 1.280 3 N CA 0.000 53.028 53.050 -0.036 0.000 0.885 3 N CB 0.000 38.526 38.487 0.065 0.000 1.341 4 A N -1.663 120.555 122.820 -1.003 0.000 2.320 4 A HA -0.101 3.469 4.320 -1.249 0.000 0.644 4 A C -2.634 174.661 177.584 -0.482 0.000 0.171 4 A CA -0.634 50.915 52.037 -0.813 0.000 0.247 4 A CB -0.639 18.213 19.000 -0.247 0.000 3.713 4 A HN -0.345 6.990 8.150 -1.358 0.000 0.532 5 P HA -0.102 4.162 4.420 -0.261 0.000 0.256 5 P C -1.061 175.994 177.300 -0.409 0.000 1.173 5 P CA 0.218 63.170 63.100 -0.246 0.000 0.768 5 P CB 0.504 32.231 31.700 0.046 0.000 0.758 6 K N 3.893 123.976 120.400 -0.528 0.000 2.760 6 K HA -0.009 4.019 4.320 -0.486 0.000 0.285 6 K C -0.645 175.325 176.600 -1.050 0.000 1.016 6 K CA -0.663 55.268 56.287 -0.594 0.000 1.087 6 K CB 1.331 33.633 32.500 -0.330 0.000 1.427 6 K HN -0.054 7.954 8.250 -0.405 0.000 0.524 7 R N -1.432 118.693 120.500 -0.625 0.000 2.540 7 R HA 0.184 4.112 4.340 -0.687 0.000 0.287 7 R C -1.513 174.590 176.300 -0.328 0.000 0.980 7 R CA -2.033 53.781 56.100 -0.478 0.000 0.966 7 R CB -0.163 30.022 30.300 -0.192 0.000 1.106 7 R HN 0.227 8.257 8.270 -0.400 0.000 0.480 8 P HA 0.463 4.654 4.420 -0.382 0.000 0.310 8 P C -1.893 175.152 177.300 -0.425 0.000 1.309 8 P CA -1.956 60.948 63.100 -0.326 0.000 0.769 8 P CB -1.385 30.184 31.700 -0.219 0.000 1.327 9 P HA -0.193 3.594 4.420 -1.056 0.000 0.277 9 P C -0.647 176.540 177.300 -0.188 0.000 1.237 9 P CA 0.693 63.389 63.100 -0.674 0.000 0.819 9 P CB 0.338 31.703 31.700 -0.558 0.000 0.841 10 S N -0.649 115.024 115.700 -0.045 0.000 2.613 10 S HA -0.010 4.469 4.470 0.015 0.000 0.235 10 S C -0.294 174.329 174.600 0.039 0.000 1.073 10 S CA 1.126 59.330 58.200 0.006 0.000 0.899 10 S CB 1.496 64.695 63.200 -0.002 0.000 0.818 10 S HN 0.223 8.560 8.310 0.045 0.000 0.484 11 A N -2.092 120.717 122.820 -0.017 0.000 3.264 11 A HA -0.129 4.270 4.320 0.131 0.000 0.197 11 A C -0.708 176.519 177.584 -0.595 0.000 1.144 11 A CA 0.758 52.799 52.037 0.007 0.000 1.539 11 A CB -1.435 17.776 19.000 0.352 0.000 0.876 11 A HN -0.480 7.708 8.150 -0.022 -0.051 0.498 12 F N 1.251 120.451 119.950 -1.249 0.000 2.069 12 F HA -0.343 2.259 4.527 -3.208 0.000 0.298 12 F C 0.453 175.818 175.800 -0.725 0.000 1.113 12 F CA 1.656 58.569 58.000 -1.812 0.000 1.214 12 F CB -0.798 37.442 39.000 -1.267 0.000 0.978 12 F HN -0.007 7.936 8.300 -0.481 0.068 0.474 13 F N -1.618 118.046 119.950 -0.477 0.000 2.079 13 F HA -0.458 3.758 4.527 -0.520 0.000 0.296 13 F C 1.166 176.799 175.800 -0.279 0.000 1.084 13 F CA 3.247 61.009 58.000 -0.396 0.000 1.236 13 F CB -0.428 38.405 39.000 -0.279 0.000 0.984 13 F HN 0.229 8.416 8.300 -0.188 0.000 0.488 14 L N -3.154 118.100 121.223 0.052 0.000 1.973 14 L HA -0.366 4.049 4.340 0.125 0.000 0.208 14 L C 1.994 178.658 176.870 -0.343 0.000 1.073 14 L CA 2.229 57.053 54.840 -0.027 0.000 0.746 14 L CB -1.586 40.536 42.059 0.106 0.000 0.891 14 L HN -0.771 7.462 8.230 0.030 0.015 0.433 15 F N 0.424 119.880 119.950 -0.824 0.000 2.147 15 F HA -0.487 3.409 4.527 -1.052 0.000 0.301 15 F C 1.716 177.197 175.800 -0.531 0.000 1.084 15 F CA 3.827 61.319 58.000 -0.847 0.000 1.268 15 F CB -0.249 38.397 39.000 -0.591 0.000 1.009 15 F HN -0.739 7.214 8.300 -0.578 0.000 0.486 16 C N -0.985 118.125 119.300 -0.318 0.000 2.442 16 C HA -0.495 3.829 4.460 -0.226 0.000 0.279 16 C C 1.982 176.790 174.990 -0.303 0.000 1.237 16 C CA 2.630 61.495 59.018 -0.255 0.000 1.722 16 C CB -1.577 25.959 27.740 -0.340 0.000 2.056 16 C HN 0.643 8.651 8.230 -0.161 0.125 0.469 17 S N 2.120 117.607 115.700 -0.355 0.000 2.368 17 S HA -0.442 3.861 4.470 -0.279 0.000 0.226 17 S C 2.373 176.899 174.600 -0.124 0.000 1.044 17 S CA 3.638 61.685 58.200 -0.255 0.000 1.062 17 S CB -0.930 62.144 63.200 -0.209 0.000 0.931 17 S HN -0.011 8.044 8.310 -0.426 0.000 0.440 18 E N 0.337 120.470 120.200 -0.111 0.000 2.171 18 E HA -0.321 4.048 4.350 0.031 0.000 0.197 18 E C 1.910 178.594 176.600 0.140 0.000 0.997 18 E CA 2.663 59.071 56.400 0.014 0.000 0.810 18 E CB 0.047 29.750 29.700 0.005 0.000 0.738 18 E HN -0.465 7.785 8.360 -0.181 0.002 0.467 19 Y N -2.812 117.335 120.300 -0.255 0.000 2.343 19 Y HA 0.010 4.450 4.550 -0.183 0.000 0.294 19 Y C 1.676 177.490 175.900 -0.143 0.000 1.122 19 Y CA -0.555 57.408 58.100 -0.227 0.000 1.173 19 Y CB 0.292 38.542 38.460 -0.349 0.000 1.077 19 Y HN -0.616 7.480 8.280 -0.044 0.157 0.542 20 R N -0.120 120.394 120.500 0.023 0.000 2.259 20 R HA -0.473 3.859 4.340 -0.015 0.000 0.247 20 R C -0.852 175.434 176.300 -0.024 0.000 1.114 20 R CA 5.566 61.650 56.100 -0.027 0.000 0.926 20 R CB -1.862 28.386 30.300 -0.086 0.000 0.937 20 R HN 0.374 8.639 8.270 -0.008 0.000 0.434 21 P HA -0.202 4.197 4.420 -0.035 0.000 0.212 21 P C 0.994 178.264 177.300 -0.050 0.000 1.180 21 P CA 2.254 65.332 63.100 -0.037 0.000 0.906 21 P CB -0.698 30.981 31.700 -0.036 0.000 0.782 22 K N -1.991 118.367 120.400 -0.070 0.000 2.127 22 K HA -0.301 3.955 4.320 -0.107 0.000 0.212 22 K C 2.534 179.067 176.600 -0.113 0.000 1.050 22 K CA 3.173 59.389 56.287 -0.118 0.000 0.929 22 K CB -0.279 32.099 32.500 -0.203 0.000 0.715 22 K HN 0.102 8.316 8.250 -0.060 0.000 0.457 23 I N -9.742 110.794 120.570 -0.058 0.000 3.462 23 I HA 0.159 4.388 4.170 0.098 0.000 0.290 23 I C 1.159 177.327 176.117 0.086 0.000 1.236 23 I CA 1.512 62.855 61.300 0.071 0.000 1.418 23 I CB 0.323 38.385 38.000 0.103 0.000 1.102 23 I HN -0.243 7.911 8.210 -0.049 0.026 0.441 24 K N 2.407 122.820 120.400 0.022 0.000 2.296 24 K HA -0.124 4.222 4.320 0.044 0.000 0.200 24 K C 1.595 178.183 176.600 -0.019 0.000 1.048 24 K CA 2.793 59.089 56.287 0.015 0.000 0.966 24 K CB 0.020 32.518 32.500 -0.003 0.000 0.754 24 K HN -0.249 7.911 8.250 -0.001 0.090 0.466 25 G N -1.915 106.853 108.800 -0.054 0.000 2.441 25 G HA2 -0.074 3.851 3.960 -0.059 0.000 0.212 25 G HA3 -0.074 3.839 3.960 -0.078 0.000 0.212 25 G C 0.970 175.787 174.900 -0.138 0.000 1.164 25 G CA 1.208 46.261 45.100 -0.078 0.000 0.811 25 G HN 0.177 8.400 8.290 -0.055 0.034 0.535 26 E N -0.260 119.803 120.200 -0.228 0.000 2.158 26 E HA -0.100 4.053 4.350 -0.328 0.000 0.191 26 E C 0.064 176.247 176.600 -0.695 0.000 0.982 26 E CA 1.223 57.340 56.400 -0.472 0.000 0.823 26 E CB 0.611 29.952 29.700 -0.598 0.000 0.766 26 E HN -0.533 7.718 8.360 -0.182 0.000 0.468 27 H N -1.737 117.316 119.070 -0.029 0.000 2.348 27 H HA 0.422 4.968 4.556 -0.016 0.000 0.232 27 H C -1.796 173.522 175.328 -0.016 0.000 1.419 27 H CA -3.296 52.740 56.048 -0.018 0.000 1.416 27 H CB 0.022 29.776 29.762 -0.014 0.000 1.510 27 H HN -0.291 7.744 8.280 -0.189 0.132 0.507 28 P HA 0.247 4.798 4.420 0.014 -0.122 0.254 28 P C -0.583 176.731 177.300 0.024 0.000 1.631 28 P CA 0.265 63.373 63.100 0.012 0.000 0.861 28 P CB -1.379 30.312 31.700 -0.014 0.000 1.663 29 G N -0.642 108.186 108.800 0.046 0.000 3.695 29 G HA2 0.091 4.065 3.960 0.024 0.000 0.277 29 G HA3 0.091 4.076 3.960 0.041 0.000 0.277 29 G C -0.884 174.037 174.900 0.034 0.000 1.001 29 G CA -0.080 45.041 45.100 0.036 0.000 0.837 29 G HN -0.026 8.167 8.290 0.075 0.143 0.492 30 L N -0.276 120.971 121.223 0.040 0.000 2.313 30 L HA 0.289 4.644 4.340 0.024 0.000 0.268 30 L C -1.053 175.829 176.870 0.020 0.000 1.010 30 L CA -1.073 53.785 54.840 0.031 0.000 0.814 30 L CB 2.103 44.188 42.059 0.043 0.000 1.304 30 L HN -0.821 7.374 8.230 0.048 0.063 0.441 31 S N -0.923 114.786 115.700 0.015 0.000 2.766 31 S HA 0.262 4.734 4.470 0.003 0.000 0.307 31 S C 0.233 174.835 174.600 0.004 0.000 1.121 31 S CA -1.465 56.739 58.200 0.006 0.000 0.980 31 S CB 2.114 65.317 63.200 0.005 0.000 1.159 31 S HN -0.254 8.290 8.310 0.017 -0.224 0.546 32 I N 1.436 122.002 120.570 -0.006 0.000 3.010 32 I HA -0.115 4.044 4.170 -0.019 0.000 0.271 32 I C -0.241 175.870 176.117 -0.010 0.000 1.293 32 I CA 1.432 62.722 61.300 -0.017 0.000 1.452 32 I CB -0.318 37.664 38.000 -0.030 0.000 1.082 32 I HN 0.000 8.205 8.210 -0.008 0.000 0.484 33 G N -3.158 105.644 108.800 0.003 0.000 3.020 33 G HA2 0.050 4.019 3.960 0.015 0.000 0.217 33 G HA3 0.050 4.017 3.960 0.012 0.000 0.217 33 G C -0.248 174.671 174.900 0.030 0.000 1.144 33 G CA 0.187 45.296 45.100 0.015 0.000 0.760 33 G HN -0.094 8.100 8.290 0.003 0.097 0.548 34 D N 0.913 121.330 120.400 0.028 0.000 2.615 34 D HA 0.176 4.835 4.640 0.033 0.000 0.259 34 D C 1.068 177.393 176.300 0.043 0.000 0.999 34 D CA 2.257 56.276 54.000 0.031 0.000 0.938 34 D CB 1.781 42.593 40.800 0.021 0.000 1.121 34 D HN -0.304 7.887 8.370 0.020 0.191 0.487 35 V N 0.306 120.245 119.914 0.041 0.000 2.594 35 V HA -0.364 3.792 4.120 0.061 0.000 0.253 35 V C 1.703 177.851 176.094 0.089 0.000 1.069 35 V CA 4.028 66.362 62.300 0.055 0.000 1.082 35 V CB -0.747 31.096 31.823 0.034 0.000 0.680 35 V HN 0.440 8.648 8.190 0.030 0.000 0.469 36 A N -1.606 121.266 122.820 0.087 0.000 1.911 36 A HA -0.178 4.272 4.320 0.216 0.000 0.212 36 A C 1.511 179.235 177.584 0.233 0.000 1.189 36 A CA 3.086 55.218 52.037 0.159 0.000 0.639 36 A CB -0.432 18.602 19.000 0.056 0.000 0.839 36 A HN 0.105 8.328 8.150 0.056 -0.040 0.449 37 K N -0.829 119.653 120.400 0.137 0.000 2.026 37 K HA -0.304 4.104 4.320 0.146 0.000 0.208 37 K C 1.901 178.560 176.600 0.098 0.000 1.048 37 K CA 3.191 59.548 56.287 0.118 0.000 0.929 37 K CB -0.267 32.275 32.500 0.070 0.000 0.713 37 K HN -0.658 7.459 8.250 0.094 0.190 0.439 38 K N -1.004 119.444 120.400 0.080 0.000 1.973 38 K HA -0.295 4.212 4.320 0.039 -0.164 0.212 38 K C 2.279 178.940 176.600 0.102 0.000 1.047 38 K CA 3.205 59.528 56.287 0.060 0.000 0.937 38 K CB -0.039 32.475 32.500 0.022 0.000 0.721 38 K HN 0.025 8.209 8.250 0.075 0.111 0.440 39 L N -2.634 118.680 121.223 0.151 0.000 2.131 39 L HA -0.192 4.316 4.340 0.279 0.000 0.210 39 L C 1.695 178.596 176.870 0.053 0.000 1.092 39 L CA 3.190 58.153 54.840 0.205 0.000 0.759 39 L CB -0.694 41.498 42.059 0.222 0.000 0.903 39 L HN -0.693 7.627 8.230 0.150 0.000 0.435 40 G N -0.863 107.921 108.800 -0.028 0.000 2.476 40 G HA2 -0.445 2.406 3.960 -1.848 0.000 0.218 40 G HA3 -0.445 3.526 3.960 -0.043 -0.037 0.218 40 G C 0.898 175.677 174.900 -0.202 0.000 1.164 40 G CA 2.259 47.084 45.100 -0.459 0.000 0.768 40 G HN 0.246 8.445 8.290 0.173 0.195 0.560 41 E N 2.481 122.662 120.200 -0.032 0.000 2.038 41 E HA -0.414 3.924 4.350 -0.020 0.000 0.195 41 E C 2.517 179.107 176.600 -0.016 0.000 1.000 41 E CA 3.111 59.505 56.400 -0.011 0.000 0.803 41 E CB -0.184 29.526 29.700 0.015 0.000 0.750 41 E HN -0.510 7.859 8.360 0.015 0.000 0.448 42 M N -1.803 117.838 119.600 0.068 0.000 2.088 42 M HA -0.354 4.178 4.480 0.088 0.000 0.256 42 M C 1.477 177.742 176.300 -0.057 0.000 1.071 42 M CA 2.931 58.314 55.300 0.140 0.000 1.097 42 M CB -0.736 32.122 32.600 0.429 0.000 1.315 42 M HN -0.507 7.841 8.290 0.096 0.000 0.406 43 W N -1.695 119.418 121.300 -0.312 0.000 2.302 43 W HA -0.493 3.293 4.660 -1.456 0.000 0.320 43 W C 1.918 178.155 176.519 -0.469 0.000 1.241 43 W CA 2.433 59.316 57.345 -0.771 0.000 1.264 43 W CB 0.179 29.141 29.460 -0.829 0.000 1.154 43 W HN 0.055 8.355 8.180 0.200 0.000 0.483 44 N N -1.504 116.951 118.700 -0.409 0.000 2.094 44 N HA -0.379 4.064 4.740 -0.495 0.000 0.191 44 N C 1.111 176.390 175.510 -0.385 0.000 1.023 44 N CA 3.107 55.928 53.050 -0.380 0.000 0.857 44 N CB -0.173 38.232 38.487 -0.136 0.000 1.013 44 N HN -0.339 7.876 8.380 -0.160 0.069 0.426 45 N N -3.068 115.459 118.700 -0.288 0.000 2.635 45 N HA 0.154 4.758 4.740 -0.226 0.000 0.307 45 N C -0.334 175.034 175.510 -0.236 0.000 1.433 45 N CA -0.402 52.517 53.050 -0.218 0.000 0.973 45 N CB -0.733 37.687 38.487 -0.113 0.000 1.304 45 N HN -0.242 7.909 8.380 -0.232 0.089 0.507 46 T N -0.489 113.821 114.554 -0.407 0.000 3.086 46 T HA 0.001 4.238 4.350 -0.189 0.000 0.250 46 T C -0.408 174.139 174.700 -0.254 0.000 1.074 46 T CA 0.128 62.010 62.100 -0.363 0.000 0.988 46 T CB 0.093 68.511 68.868 -0.751 0.000 0.988 46 T HN -0.310 7.523 8.240 -0.579 0.060 0.530 47 A N -0.863 121.804 122.820 -0.256 0.000 2.746 47 A HA -0.202 4.037 4.320 -0.134 0.000 0.198 47 A C -1.568 175.893 177.584 -0.205 0.000 0.849 47 A CA 0.807 52.738 52.037 -0.177 0.000 1.744 47 A CB -0.626 18.299 19.000 -0.125 0.000 1.043 47 A HN -0.295 7.599 8.150 -0.300 0.076 0.614 48 A N -3.986 118.664 122.820 -0.283 0.000 2.903 48 A HA -0.373 3.718 4.320 -0.382 0.000 0.211 48 A C -0.987 176.485 177.584 -0.186 0.000 0.682 48 A CA 1.139 53.013 52.037 -0.271 0.000 1.715 48 A CB -1.210 17.680 19.000 -0.182 0.000 1.088 48 A HN 0.244 8.189 8.150 -0.342 0.000 0.659 49 D N -0.326 119.991 120.400 -0.138 0.000 2.363 49 D HA -0.102 4.492 4.640 -0.077 0.000 0.220 49 D C -0.024 176.225 176.300 -0.086 0.000 0.994 49 D CA 2.999 56.945 54.000 -0.090 0.000 0.890 49 D CB -0.279 40.481 40.800 -0.067 0.000 0.906 49 D HN 0.350 8.521 8.370 -0.138 0.116 0.530 50 D N -3.692 116.638 120.400 -0.117 0.000 2.407 50 D HA 0.026 4.636 4.640 -0.050 0.000 0.208 50 D C 0.456 176.735 176.300 -0.035 0.000 1.083 50 D CA 0.393 54.351 54.000 -0.069 0.000 0.844 50 D CB 0.043 40.812 40.800 -0.051 0.000 0.967 50 D HN -0.059 8.224 8.370 -0.170 -0.015 0.506 51 K N -0.411 119.894 120.400 -0.159 0.000 2.063 51 K HA -0.096 4.293 4.320 0.115 0.000 0.204 51 K C 1.811 178.516 176.600 0.175 0.000 1.039 51 K CA 2.634 58.859 56.287 -0.102 0.000 0.957 51 K CB 0.281 32.483 32.500 -0.497 0.000 0.764 51 K HN -0.843 7.071 8.250 -0.210 0.210 0.447 52 Q N -0.509 119.310 119.800 0.032 0.000 2.105 52 Q HA -0.313 4.221 4.340 0.070 -0.153 0.217 52 Q C -0.663 175.361 176.000 0.040 0.000 1.029 52 Q CA 4.926 60.753 55.803 0.040 0.000 0.899 52 Q CB -2.359 26.370 28.738 -0.014 0.000 1.000 52 Q HN -0.178 8.061 8.270 -0.051 0.000 0.414 53 P HA -0.251 4.112 4.420 -0.095 0.000 0.216 53 P C 1.842 179.083 177.300 -0.098 0.000 1.157 53 P CA 2.962 65.966 63.100 -0.159 0.000 0.880 53 P CB -0.440 31.042 31.700 -0.364 0.000 0.791 54 Y N -2.287 118.123 120.300 0.183 0.000 2.176 54 Y HA -0.260 4.383 4.550 0.155 0.000 0.291 54 Y C 2.513 178.517 175.900 0.174 0.000 1.122 54 Y CA 2.383 60.603 58.100 0.200 0.000 1.128 54 Y CB -0.676 37.962 38.460 0.296 0.000 1.005 54 Y HN -0.244 8.011 8.280 -0.022 0.012 0.509 55 E N -0.192 120.253 120.200 0.408 0.000 2.068 55 E HA -0.575 3.953 4.350 0.296 0.000 0.207 55 E C 1.982 178.681 176.600 0.166 0.000 1.032 55 E CA 3.339 59.913 56.400 0.291 0.000 0.839 55 E CB -0.204 29.667 29.700 0.285 0.000 0.758 55 E HN 0.060 8.618 8.360 0.508 0.107 0.457 56 K N -2.360 118.115 120.400 0.125 0.000 2.144 56 K HA -0.412 3.947 4.320 0.066 0.000 0.209 56 K C 2.208 178.849 176.600 0.069 0.000 1.047 56 K CA 3.338 59.670 56.287 0.075 0.000 0.927 56 K CB -0.219 32.311 32.500 0.049 0.000 0.716 56 K HN -0.024 8.302 8.250 0.126 0.000 0.454 57 K N -1.835 118.618 120.400 0.089 0.000 1.973 57 K HA -0.296 4.053 4.320 0.047 0.000 0.210 57 K C 1.994 178.618 176.600 0.041 0.000 1.045 57 K CA 2.774 59.101 56.287 0.066 0.000 0.937 57 K CB -0.220 32.338 32.500 0.097 0.000 0.721 57 K HN -0.457 7.733 8.250 0.121 0.133 0.438 58 A N -0.972 121.879 122.820 0.052 0.000 1.915 58 A HA -0.383 3.901 4.320 -0.060 0.000 0.220 58 A C 2.011 179.605 177.584 0.017 0.000 1.198 58 A CA 3.010 55.051 52.037 0.006 0.000 0.647 58 A CB -0.986 18.038 19.000 0.040 0.000 0.825 58 A HN -0.498 7.712 8.150 0.099 0.000 0.456 59 A N -1.399 121.448 122.820 0.046 0.000 1.841 59 A HA -0.494 3.850 4.320 0.041 0.000 0.216 59 A C 1.480 179.081 177.584 0.027 0.000 1.199 59 A CA 3.317 55.378 52.037 0.041 0.000 0.621 59 A CB -0.892 18.137 19.000 0.049 0.000 0.835 59 A HN 0.199 8.387 8.150 0.067 0.002 0.445 60 K N -0.218 120.197 120.400 0.026 0.000 2.077 60 K HA -0.352 3.978 4.320 0.017 0.000 0.213 60 K C 2.536 179.145 176.600 0.015 0.000 1.051 60 K CA 3.119 59.417 56.287 0.018 0.000 0.929 60 K CB -0.118 32.393 32.500 0.018 0.000 0.715 60 K HN -0.519 7.750 8.250 0.032 0.000 0.451 61 L N -2.450 118.777 121.223 0.007 0.000 2.023 61 L HA -0.363 3.981 4.340 0.007 0.000 0.205 61 L C 1.692 178.589 176.870 0.045 0.000 1.073 61 L CA 2.881 57.723 54.840 0.002 0.000 0.745 61 L CB -0.405 41.624 42.059 -0.049 0.000 0.900 61 L HN -0.015 8.211 8.230 0.003 0.006 0.435 62 K N 0.001 120.431 120.400 0.050 0.000 2.044 62 K HA -0.541 3.931 4.320 0.253 0.000 0.210 62 K C 1.908 178.550 176.600 0.071 0.000 1.049 62 K CA 4.022 60.384 56.287 0.125 0.000 0.927 62 K CB -0.285 32.264 32.500 0.081 0.000 0.713 62 K HN 0.095 8.358 8.250 0.020 0.000 0.443 63 E N -1.334 118.880 120.200 0.024 0.000 2.033 63 E HA -0.409 3.917 4.350 -0.039 0.000 0.199 63 E C 1.912 178.509 176.600 -0.006 0.000 1.011 63 E CA 3.213 59.607 56.400 -0.010 0.000 0.815 63 E CB -0.147 29.553 29.700 0.000 0.000 0.755 63 E HN -0.089 8.287 8.360 0.027 0.001 0.451 64 K N -0.889 119.527 120.400 0.026 0.000 2.034 64 K HA -0.423 3.909 4.320 0.019 0.000 0.214 64 K C 2.098 178.740 176.600 0.070 0.000 1.051 64 K CA 3.312 59.621 56.287 0.037 0.000 0.931 64 K CB -0.183 32.340 32.500 0.037 0.000 0.715 64 K HN -0.445 7.762 8.250 0.028 0.060 0.446 65 Y N 0.139 120.418 120.300 -0.034 0.000 2.014 65 Y HA -0.517 4.005 4.550 -0.046 0.000 0.272 65 Y C 1.822 177.709 175.900 -0.023 0.000 1.164 65 Y CA 1.623 59.699 58.100 -0.040 0.000 1.114 65 Y CB -0.554 37.873 38.460 -0.055 0.000 0.961 65 Y HN 0.042 8.432 8.280 0.182 0.000 0.489 66 E N -4.605 115.306 120.200 -0.481 0.000 2.253 66 E HA -0.456 3.388 4.350 -0.844 0.000 0.202 66 E C 2.571 179.048 176.600 -0.205 0.000 1.014 66 E CA 3.206 59.295 56.400 -0.517 0.000 0.823 66 E CB -0.835 28.653 29.700 -0.354 0.000 0.736 66 E HN -0.019 8.133 8.360 -0.346 0.000 0.478 67 K N -2.260 118.084 120.400 -0.093 0.000 2.284 67 K HA -0.028 4.268 4.320 -0.039 0.000 0.198 67 K C 2.088 178.697 176.600 0.015 0.000 1.048 67 K CA 1.685 57.954 56.287 -0.030 0.000 0.987 67 K CB -0.021 32.471 32.500 -0.014 0.000 0.800 67 K HN -0.388 7.660 8.250 -0.075 0.157 0.486 68 D N 0.735 121.160 120.400 0.042 0.000 2.234 68 D HA -0.163 4.523 4.640 0.076 0.000 0.205 68 D C 2.193 178.573 176.300 0.134 0.000 0.962 68 D CA 3.315 57.367 54.000 0.087 0.000 0.855 68 D CB 0.059 40.916 40.800 0.095 0.000 0.951 68 D HN -0.313 7.972 8.370 0.034 0.105 0.500 69 I N -0.006 120.636 120.570 0.121 0.000 2.494 69 I HA -0.103 4.226 4.170 0.264 0.000 0.250 69 I C 0.275 176.480 176.117 0.146 0.000 1.112 69 I CA 1.342 62.750 61.300 0.180 0.000 1.438 69 I CB -0.244 37.844 38.000 0.146 0.000 1.111 69 I HN 0.146 8.356 8.210 0.054 0.032 0.431 70 A N -0.767 122.081 122.820 0.047 0.000 1.978 70 A HA -0.302 4.033 4.320 0.024 0.000 0.220 70 A C 1.872 179.483 177.584 0.045 0.000 1.170 70 A CA 3.174 55.226 52.037 0.025 0.000 0.636 70 A CB -1.174 17.819 19.000 -0.013 0.000 0.810 70 A HN -0.384 7.766 8.150 0.001 0.000 0.448 71 A N -2.011 120.851 122.820 0.070 0.000 1.911 71 A HA -0.081 4.261 4.320 0.037 0.000 0.212 71 A C 1.099 178.742 177.584 0.099 0.000 1.189 71 A CA 2.033 54.110 52.037 0.067 0.000 0.639 71 A CB -0.575 18.465 19.000 0.067 0.000 0.839 71 A HN -0.355 7.695 8.150 0.079 0.147 0.449 72 Y N 0.603 120.914 120.300 0.018 0.000 2.139 72 Y HA -0.493 4.069 4.550 0.020 0.000 0.282 72 Y C 1.875 177.784 175.900 0.016 0.000 1.179 72 Y CA 3.704 61.817 58.100 0.023 0.000 1.161 72 Y CB -0.069 38.414 38.460 0.039 0.000 0.970 72 Y HN -0.198 8.027 8.280 0.252 0.206 0.511 73 R N -3.216 117.272 120.500 -0.020 0.000 2.100 73 R HA -0.258 3.932 4.340 -0.250 0.000 0.220 73 R C 2.291 178.543 176.300 -0.079 0.000 1.091 73 R CA 1.868 57.905 56.100 -0.106 0.000 0.986 73 R CB -0.137 30.165 30.300 0.003 0.000 0.888 73 R HN 0.209 8.551 8.270 0.134 0.009 0.444 74 A N -1.061 121.742 122.820 -0.029 0.000 1.940 74 A HA -0.209 4.098 4.320 -0.021 0.000 0.221 74 A C 0.140 177.699 177.584 -0.042 0.000 1.190 74 A CA 2.131 54.153 52.037 -0.024 0.000 0.647 74 A CB 0.271 19.268 19.000 -0.004 0.000 0.821 74 A HN -0.538 7.437 8.150 0.005 0.177 0.457 75 K N -4.555 115.808 120.400 -0.061 0.000 2.011 75 K HA -0.090 4.167 4.320 -0.104 0.000 0.329 75 K C -1.309 175.258 176.600 -0.056 0.000 1.824 75 K CA 0.108 56.352 56.287 -0.071 0.000 0.670 75 K CB -1.013 31.462 32.500 -0.042 0.000 1.636 75 K HN -0.604 7.589 8.250 -0.062 0.020 0.322 76 G N 0.088 108.833 108.800 -0.092 0.000 2.881 76 G HA2 0.206 4.298 3.960 0.018 0.000 0.198 76 G HA3 0.206 4.202 3.960 0.060 0.000 0.198 76 G C -0.415 174.464 174.900 -0.036 0.000 1.081 76 G CA -0.142 44.951 45.100 -0.012 0.000 0.787 76 G HN 0.162 8.274 8.290 -0.181 0.069 0.622 77 K N 2.111 122.358 120.400 -0.256 0.000 2.600 77 K HA -0.303 3.945 4.320 -0.120 0.000 0.271 77 K C -0.872 175.712 176.600 -0.026 0.000 0.994 77 K CA 0.951 57.100 56.287 -0.230 0.000 1.026 77 K CB -0.596 31.672 32.500 -0.386 0.000 0.817 77 K HN -0.418 7.541 8.250 -0.484 0.000 0.492 78 P HA -0.195 4.250 4.420 0.043 0.000 0.218 78 P C -0.576 176.726 177.300 0.003 0.000 1.146 78 P CA 2.353 65.474 63.100 0.034 0.000 0.820 78 P CB 0.133 31.863 31.700 0.051 0.000 0.778 79 D N -2.912 117.475 120.400 -0.021 0.000 2.772 79 D HA 0.138 4.769 4.640 -0.015 0.000 0.272 79 D C -1.361 174.913 176.300 -0.042 0.000 1.314 79 D CA -0.588 53.396 54.000 -0.026 0.000 0.835 79 D CB -0.632 40.154 40.800 -0.024 0.000 1.080 79 D HN -0.082 8.228 8.370 -0.038 0.038 0.482 80 A N -2.980 119.813 122.820 -0.046 0.000 1.852 80 A HA 0.383 4.673 4.320 -0.050 0.000 0.205 80 A C -1.463 176.103 177.584 -0.030 0.000 1.757 80 A CA 0.179 52.184 52.037 -0.053 0.000 1.088 80 A CB 1.985 20.929 19.000 -0.094 0.000 1.079 80 A HN -0.153 7.827 8.150 -0.035 0.149 0.524 81 A N 0.000 122.808 122.820 -0.019 0.000 2.254 81 A HA 0.000 4.322 4.320 0.003 0.000 0.244 81 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 81 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 81 A HN 0.000 8.136 8.150 -0.023 0.000 0.486