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 1hsn_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 4.468 4.740 -0.453 0.000 0.220 3 N C 0.000 175.277 175.510 -0.389 0.000 1.280 3 N CA 0.000 52.798 53.050 -0.419 0.000 0.885 3 N CB 0.000 38.162 38.487 -0.542 0.000 1.341 4 A N -1.796 120.645 122.820 -0.632 0.000 1.677 4 A HA -0.202 4.094 4.320 -0.039 0.000 0.219 4 A C -1.649 175.884 177.584 -0.085 0.000 1.295 4 A CA 0.280 52.213 52.037 -0.173 0.000 0.647 4 A CB -1.200 17.796 19.000 -0.006 0.000 1.201 4 A HN 0.341 7.652 8.150 -1.398 0.000 0.214 5 P HA -0.207 4.196 4.420 -0.028 0.000 0.223 5 P C -1.338 175.922 177.300 -0.066 0.000 1.140 5 P CA 0.467 63.590 63.100 0.039 0.000 0.783 5 P CB 0.362 32.178 31.700 0.193 0.000 0.759 6 K N -4.939 115.370 120.400 -0.151 0.000 1.501 6 K HA -0.308 3.835 4.320 -0.295 0.000 0.829 6 K C -1.713 174.421 176.600 -0.775 0.000 2.218 6 K CA 0.136 56.216 56.287 -0.346 0.000 1.473 6 K CB 0.316 32.688 32.500 -0.214 0.000 2.755 6 K HN -0.191 7.928 8.250 -0.024 0.117 0.179 7 R N 1.286 121.404 120.500 -0.638 0.000 2.215 7 R HA 0.267 4.011 4.340 -0.994 0.000 0.336 7 R C -1.898 174.174 176.300 -0.380 0.000 0.996 7 R CA -2.225 53.490 56.100 -0.642 0.000 0.847 7 R CB 0.224 30.273 30.300 -0.418 0.000 1.127 7 R HN 0.071 8.086 8.270 -0.426 0.000 0.465 8 P HA 0.110 4.337 4.420 -0.321 0.000 0.278 8 P C -2.077 175.044 177.300 -0.297 0.000 1.270 8 P CA -0.968 61.973 63.100 -0.265 0.000 0.800 8 P CB -0.524 31.093 31.700 -0.139 0.000 1.142 9 P HA -0.166 4.053 4.420 -0.336 0.000 0.270 9 P C -0.959 176.317 177.300 -0.041 0.000 1.181 9 P CA 1.389 64.370 63.100 -0.199 0.000 0.767 9 P CB 0.461 32.130 31.700 -0.052 0.000 0.799 10 S N 0.681 116.408 115.700 0.044 0.000 2.629 10 S HA 0.052 4.538 4.470 0.026 0.000 0.236 10 S C -0.464 174.147 174.600 0.018 0.000 1.010 10 S CA -0.184 58.032 58.200 0.027 0.000 0.981 10 S CB 0.477 63.673 63.200 -0.007 0.000 0.919 10 S HN 0.382 8.781 8.310 0.149 0.000 0.514 11 A N -2.015 120.807 122.820 0.003 0.000 2.903 11 A HA -0.289 4.122 4.320 0.151 0.000 0.211 11 A C -0.304 176.890 177.584 -0.649 0.000 0.682 11 A CA 0.965 52.978 52.037 -0.039 0.000 1.715 11 A CB -1.332 17.840 19.000 0.287 0.000 1.088 11 A HN -0.309 7.808 8.150 0.056 0.066 0.659 12 F N -1.191 118.049 119.950 -1.184 0.000 2.699 12 F HA -0.199 3.096 4.527 -2.054 0.000 0.298 12 F C 0.177 175.821 175.800 -0.261 0.000 1.154 12 F CA 0.984 58.213 58.000 -1.284 0.000 1.457 12 F CB -0.236 38.049 39.000 -1.192 0.000 1.106 12 F HN -0.008 7.858 8.300 -0.503 0.132 0.585 13 F N 0.130 120.010 119.950 -0.117 0.000 2.220 13 F HA -0.265 4.247 4.527 -0.025 0.000 0.290 13 F C 0.618 176.327 175.800 -0.151 0.000 1.080 13 F CA 4.097 62.057 58.000 -0.067 0.000 1.318 13 F CB -0.090 38.894 39.000 -0.027 0.000 1.063 13 F HN -0.253 8.114 8.300 0.097 -0.009 0.498 14 L N -1.692 119.552 121.223 0.034 0.000 1.970 14 L HA -0.347 3.965 4.340 -0.046 0.000 0.212 14 L C 2.273 178.927 176.870 -0.360 0.000 1.071 14 L CA 2.935 57.687 54.840 -0.147 0.000 0.751 14 L CB -1.727 40.224 42.059 -0.180 0.000 0.889 14 L HN -0.294 7.994 8.230 0.097 0.000 0.432 15 F N -1.750 117.827 119.950 -0.622 0.000 2.134 15 F HA -0.233 4.005 4.527 -0.482 0.000 0.299 15 F C 1.118 176.789 175.800 -0.215 0.000 1.097 15 F CA 2.655 60.419 58.000 -0.394 0.000 1.264 15 F CB -1.349 37.651 39.000 0.000 0.000 1.001 15 F HN -0.647 7.528 8.300 -0.207 0.000 0.479 16 C N 0.967 119.862 119.300 -0.676 0.000 2.393 16 C HA -0.544 3.031 4.460 -1.476 0.000 0.276 16 C C 2.252 176.799 174.990 -0.739 0.000 1.215 16 C CA 3.054 61.469 59.018 -1.006 0.000 1.743 16 C CB -1.764 25.454 27.740 -0.871 0.000 2.044 16 C HN -0.482 7.525 8.230 -0.203 0.101 0.464 17 S N 1.371 116.733 115.700 -0.563 0.000 2.359 17 S HA -0.463 3.759 4.470 -0.414 0.000 0.222 17 S C 2.113 176.551 174.600 -0.271 0.000 1.038 17 S CA 3.858 61.822 58.200 -0.393 0.000 1.051 17 S CB -0.482 62.547 63.200 -0.284 0.000 0.944 17 S HN 0.073 8.041 8.310 -0.570 0.000 0.433 18 E N 1.818 121.896 120.200 -0.204 0.000 2.172 18 E HA -0.446 3.869 4.350 -0.058 0.000 0.213 18 E C 0.676 177.283 176.600 0.011 0.000 1.051 18 E CA 2.836 59.194 56.400 -0.069 0.000 0.860 18 E CB 0.376 30.050 29.700 -0.043 0.000 0.755 18 E HN -0.483 7.729 8.360 -0.247 0.000 0.462 19 Y N -8.690 111.429 120.300 -0.302 0.000 2.577 19 Y HA 0.347 4.792 4.550 -0.176 0.000 0.307 19 Y C -1.351 174.393 175.900 -0.261 0.000 0.940 19 Y CA -2.861 55.094 58.100 -0.241 0.000 1.132 19 Y CB -1.167 37.165 38.460 -0.212 0.000 1.184 19 Y HN -0.803 7.449 8.280 -0.039 0.004 0.611 20 R N 2.462 122.700 120.500 -0.437 0.000 2.064 20 R HA 0.092 4.077 4.340 -0.592 0.000 0.221 20 R C -1.480 174.669 176.300 -0.252 0.000 1.136 20 R CA 4.019 59.853 56.100 -0.444 0.000 0.980 20 R CB -1.560 28.497 30.300 -0.405 0.000 0.876 20 R HN -0.425 7.651 8.270 -0.324 0.000 0.437 21 P HA -0.122 4.233 4.420 -0.107 0.000 0.223 21 P C 0.511 177.758 177.300 -0.089 0.000 1.144 21 P CA 2.456 65.489 63.100 -0.112 0.000 0.783 21 P CB -0.699 30.949 31.700 -0.087 0.000 0.771 22 K N -6.169 114.180 120.400 -0.086 0.000 2.211 22 K HA -0.133 4.163 4.320 -0.041 0.000 0.201 22 K C 1.847 178.420 176.600 -0.044 0.000 1.052 22 K CA 2.111 58.375 56.287 -0.039 0.000 0.973 22 K CB -0.480 32.040 32.500 0.033 0.000 0.766 22 K HN 0.106 8.191 8.250 -0.116 0.096 0.466 23 I N -4.636 115.887 120.570 -0.080 0.000 3.030 23 I HA 0.015 4.208 4.170 0.038 0.000 0.270 23 I C 1.207 177.312 176.117 -0.020 0.000 1.211 23 I CA 2.266 63.554 61.300 -0.020 0.000 1.479 23 I CB -0.170 37.778 38.000 -0.086 0.000 1.105 23 I HN -0.549 7.462 8.210 -0.155 0.106 0.447 24 K N 1.767 122.123 120.400 -0.072 0.000 2.228 24 K HA 0.010 4.495 4.320 -0.024 -0.180 0.202 24 K C 1.944 178.506 176.600 -0.063 0.000 1.051 24 K CA 1.543 57.796 56.287 -0.057 0.000 0.960 24 K CB -0.580 31.871 32.500 -0.083 0.000 0.743 24 K HN -0.054 8.097 8.250 -0.108 0.034 0.458 25 G N -2.287 106.464 108.800 -0.083 0.000 2.396 25 G HA2 -0.163 3.755 3.960 -0.070 0.000 0.214 25 G HA3 -0.163 3.749 3.960 -0.080 0.000 0.214 25 G C 0.944 175.761 174.900 -0.138 0.000 1.166 25 G CA 1.529 46.576 45.100 -0.088 0.000 0.793 25 G HN -0.591 7.565 8.290 -0.084 0.083 0.533 26 E N -0.147 119.916 120.200 -0.228 0.000 2.076 26 E HA -0.082 4.076 4.350 -0.320 0.000 0.190 26 E C 0.203 176.413 176.600 -0.650 0.000 0.979 26 E CA 1.305 57.421 56.400 -0.473 0.000 0.807 26 E CB 0.729 30.047 29.700 -0.637 0.000 0.761 26 E HN -0.557 7.691 8.360 -0.187 0.000 0.454 27 H N -1.663 117.395 119.070 -0.019 0.000 2.418 27 H HA 0.421 4.969 4.556 -0.013 0.000 0.238 27 H C -1.747 173.564 175.328 -0.028 0.000 1.403 27 H CA -3.448 52.589 56.048 -0.019 0.000 1.419 27 H CB 0.017 29.770 29.762 -0.016 0.000 1.463 27 H HN -0.234 7.781 8.280 -0.253 0.114 0.515 28 P HA 0.137 4.609 4.420 -0.002 -0.054 0.254 28 P C -0.825 176.488 177.300 0.020 0.000 1.631 28 P CA 0.388 63.492 63.100 0.007 0.000 0.861 28 P CB -1.217 30.474 31.700 -0.014 0.000 1.663 29 G N -0.743 108.084 108.800 0.044 0.000 4.424 29 G HA2 0.142 4.112 3.960 0.018 0.000 0.287 29 G HA3 0.142 4.125 3.960 0.039 0.000 0.287 29 G C -1.150 173.764 174.900 0.023 0.000 1.023 29 G CA -0.135 44.984 45.100 0.032 0.000 0.790 29 G HN -0.658 7.529 8.290 0.075 0.148 0.468 30 L N 0.271 121.506 121.223 0.020 0.000 2.352 30 L HA 0.346 4.688 4.340 0.003 0.000 0.269 30 L C -0.985 175.883 176.870 -0.004 0.000 1.034 30 L CA -1.307 53.536 54.840 0.005 0.000 0.806 30 L CB 1.863 43.923 42.059 0.001 0.000 1.244 30 L HN -0.616 7.627 8.230 0.021 0.000 0.447 31 S N 0.197 115.895 115.700 -0.004 0.000 2.823 31 S HA 0.156 4.622 4.470 -0.007 0.000 0.316 31 S C 0.412 175.010 174.600 -0.004 0.000 1.116 31 S CA -1.020 57.177 58.200 -0.004 0.000 0.911 31 S CB 3.248 66.448 63.200 -0.001 0.000 1.276 31 S HN -0.611 7.831 8.310 -0.002 -0.133 0.565 32 I N -0.249 120.320 120.570 -0.001 0.000 3.444 32 I HA 0.026 4.198 4.170 0.003 0.000 0.287 32 I C -0.302 175.824 176.117 0.016 0.000 1.302 32 I CA -0.723 60.580 61.300 0.006 0.000 1.368 32 I CB -0.719 37.284 38.000 0.006 0.000 1.048 32 I HN 0.291 8.501 8.210 -0.001 0.000 0.487 33 G N -1.142 107.666 108.800 0.013 0.000 2.848 33 G HA2 0.224 4.195 3.960 0.019 0.000 0.213 33 G HA3 0.224 4.190 3.960 0.011 0.000 0.213 33 G C 0.082 174.995 174.900 0.022 0.000 1.101 33 G CA 0.467 45.577 45.100 0.016 0.000 0.778 33 G HN -0.360 7.792 8.290 0.007 0.142 0.536 34 D N 2.010 122.419 120.400 0.015 0.000 2.431 34 D HA 0.208 4.858 4.640 0.016 0.000 0.235 34 D C 1.845 178.155 176.300 0.016 0.000 0.980 34 D CA 2.342 56.349 54.000 0.011 0.000 0.912 34 D CB 1.716 42.515 40.800 -0.003 0.000 1.056 34 D HN -0.536 7.701 8.370 0.009 0.139 0.494 35 V N 0.853 120.770 119.914 0.004 0.000 2.594 35 V HA -0.397 3.696 4.120 -0.045 0.000 0.253 35 V C 1.371 177.490 176.094 0.042 0.000 1.069 35 V CA 4.354 66.641 62.300 -0.022 0.000 1.082 35 V CB -0.415 31.375 31.823 -0.055 0.000 0.680 35 V HN 0.345 8.536 8.190 0.001 0.000 0.469 36 A N -1.852 121.024 122.820 0.094 0.000 1.935 36 A HA -0.169 4.378 4.320 0.378 0.000 0.214 36 A C 1.626 179.334 177.584 0.207 0.000 1.178 36 A CA 3.101 55.259 52.037 0.201 0.000 0.640 36 A CB -0.592 18.470 19.000 0.103 0.000 0.825 36 A HN 0.031 8.250 8.150 0.057 -0.035 0.447 37 K N -1.341 119.130 120.400 0.120 0.000 2.062 37 K HA -0.279 4.108 4.320 0.112 0.000 0.205 37 K C 2.148 178.836 176.600 0.146 0.000 1.051 37 K CA 2.906 59.260 56.287 0.110 0.000 0.941 37 K CB -0.074 32.462 32.500 0.059 0.000 0.719 37 K HN -0.642 7.465 8.250 0.081 0.192 0.440 38 K N -0.771 119.697 120.400 0.115 0.000 1.991 38 K HA -0.279 4.102 4.320 0.101 0.000 0.212 38 K C 2.239 178.967 176.600 0.213 0.000 1.049 38 K CA 2.751 59.105 56.287 0.112 0.000 0.932 38 K CB -0.353 32.171 32.500 0.039 0.000 0.717 38 K HN -0.080 8.107 8.250 0.082 0.112 0.441 39 L N -2.089 119.267 121.223 0.222 0.000 2.046 39 L HA -0.136 4.467 4.340 0.439 0.000 0.208 39 L C 2.423 179.729 176.870 0.726 0.000 1.077 39 L CA 2.679 57.747 54.840 0.380 0.000 0.747 39 L CB -0.304 41.742 42.059 -0.022 0.000 0.896 39 L HN -0.486 7.829 8.230 0.142 0.000 0.432 40 G N -3.527 105.693 108.800 0.700 0.000 2.532 40 G HA2 -0.366 3.993 3.960 0.665 0.000 0.222 40 G HA3 -0.366 3.823 3.960 0.303 -0.048 0.222 40 G C 0.282 175.416 174.900 0.390 0.000 1.102 40 G CA 1.812 47.231 45.100 0.531 0.000 0.742 40 G HN 0.043 8.488 8.290 0.548 0.174 0.577 41 E N -0.720 119.685 120.200 0.341 0.000 2.083 41 E HA 0.153 4.614 4.350 0.184 0.000 0.193 41 E C 2.332 179.091 176.600 0.265 0.000 0.950 41 E CA 0.822 57.363 56.400 0.234 0.000 0.849 41 E CB 0.759 30.564 29.700 0.174 0.000 0.827 41 E HN -0.736 7.640 8.360 0.359 0.199 0.465 42 M N -1.036 118.776 119.600 0.354 0.000 2.103 42 M HA -0.342 4.307 4.480 0.283 0.000 0.255 42 M C 1.607 178.137 176.300 0.383 0.000 1.074 42 M CA 3.243 58.797 55.300 0.423 0.000 1.090 42 M CB -0.655 32.331 32.600 0.644 0.000 1.325 42 M HN 0.151 8.654 8.290 0.355 0.000 0.403 43 W N -1.954 119.442 121.300 0.160 0.000 2.333 43 W HA -0.432 3.546 4.660 -1.137 0.000 0.316 43 W C 1.765 178.197 176.519 -0.144 0.000 1.215 43 W CA 2.240 59.288 57.345 -0.494 0.000 1.278 43 W CB 0.334 29.569 29.460 -0.376 0.000 1.154 43 W HN 0.217 8.727 8.180 0.746 0.118 0.486 44 N N -0.520 118.147 118.700 -0.054 0.000 2.272 44 N HA -0.354 4.211 4.740 -0.292 0.000 0.185 44 N C 0.862 176.271 175.510 -0.169 0.000 1.014 44 N CA 2.537 55.502 53.050 -0.141 0.000 0.870 44 N CB 0.013 38.537 38.487 0.062 0.000 0.975 44 N HN -0.249 8.241 8.380 0.283 0.060 0.433 45 N N -3.164 115.485 118.700 -0.085 0.000 2.541 45 N HA 0.104 4.788 4.740 -0.094 0.000 0.297 45 N C -0.488 174.987 175.510 -0.058 0.000 1.503 45 N CA -0.311 52.702 53.050 -0.061 0.000 0.919 45 N CB 0.018 38.512 38.487 0.011 0.000 1.305 45 N HN 0.014 8.232 8.380 0.000 0.163 0.501 46 T N -0.223 114.233 114.554 -0.164 0.000 3.107 46 T HA -0.014 4.352 4.350 0.026 0.000 0.249 46 T C -0.719 173.919 174.700 -0.104 0.000 1.096 46 T CA 0.765 62.812 62.100 -0.089 0.000 1.012 46 T CB 0.266 69.040 68.868 -0.157 0.000 0.977 46 T HN -0.340 7.648 8.240 -0.326 0.056 0.527 47 A N -0.931 121.804 122.820 -0.141 0.000 2.746 47 A HA -0.206 4.064 4.320 -0.084 0.000 0.198 47 A C -1.499 175.995 177.584 -0.151 0.000 0.849 47 A CA 0.710 52.679 52.037 -0.113 0.000 1.744 47 A CB -0.672 18.276 19.000 -0.087 0.000 1.043 47 A HN -0.354 7.609 8.150 -0.169 0.086 0.614 48 A N -3.897 118.789 122.820 -0.224 0.000 3.269 48 A HA -0.372 3.720 4.320 -0.379 0.000 0.213 48 A C -0.789 176.691 177.584 -0.173 0.000 0.724 48 A CA 0.832 52.720 52.037 -0.249 0.000 1.874 48 A CB -1.262 17.636 19.000 -0.171 0.000 0.916 48 A HN 0.178 8.107 8.150 -0.253 0.070 0.648 49 D N -0.880 119.444 120.400 -0.125 0.000 2.328 49 D HA -0.076 4.516 4.640 -0.080 0.000 0.226 49 D C -0.670 175.573 176.300 -0.096 0.000 1.066 49 D CA 1.674 55.619 54.000 -0.090 0.000 0.861 49 D CB -0.142 40.617 40.800 -0.068 0.000 0.912 49 D HN 0.130 8.299 8.370 -0.120 0.129 0.521 50 D N -1.527 118.803 120.400 -0.118 0.000 2.454 50 D HA -0.041 4.526 4.640 -0.122 0.000 0.219 50 D C 0.916 177.154 176.300 -0.104 0.000 1.081 50 D CA 0.883 54.819 54.000 -0.107 0.000 0.867 50 D CB 0.581 41.349 40.800 -0.054 0.000 1.054 50 D HN -0.038 8.202 8.370 -0.149 0.040 0.500 51 K N 0.129 120.448 120.400 -0.135 0.000 1.980 51 K HA -0.278 4.202 4.320 0.267 0.000 0.208 51 K C 2.083 178.738 176.600 0.091 0.000 1.043 51 K CA 3.104 59.379 56.287 -0.020 0.000 0.938 51 K CB -0.105 32.209 32.500 -0.308 0.000 0.724 51 K HN -0.283 7.712 8.250 -0.198 0.137 0.438 52 Q N -1.427 118.376 119.800 0.004 0.000 2.135 52 Q HA -0.326 4.043 4.340 0.048 0.000 0.218 52 Q C -0.396 175.611 176.000 0.013 0.000 1.058 52 Q CA 4.863 60.674 55.803 0.013 0.000 0.926 52 Q CB -2.371 26.349 28.738 -0.030 0.000 1.065 52 Q HN -0.422 7.817 8.270 -0.052 0.000 0.433 53 P HA -0.230 4.159 4.420 -0.052 0.000 0.214 53 P C 1.834 179.136 177.300 0.004 0.000 1.163 53 P CA 2.959 65.988 63.100 -0.118 0.000 0.889 53 P CB -0.455 31.059 31.700 -0.310 0.000 0.790 54 Y N -2.483 117.920 120.300 0.171 0.000 2.200 54 Y HA -0.286 4.361 4.550 0.161 0.000 0.290 54 Y C 2.628 178.645 175.900 0.196 0.000 1.137 54 Y CA 1.203 59.425 58.100 0.203 0.000 1.163 54 Y CB -1.128 37.512 38.460 0.301 0.000 0.988 54 Y HN -0.145 7.994 8.280 -0.234 0.000 0.518 55 E N -0.168 120.267 120.200 0.391 0.000 2.035 55 E HA -0.548 4.002 4.350 0.334 0.000 0.204 55 E C 2.021 178.734 176.600 0.189 0.000 1.025 55 E CA 3.351 59.931 56.400 0.300 0.000 0.835 55 E CB -0.223 29.633 29.700 0.259 0.000 0.764 55 E HN 0.118 8.604 8.360 0.407 0.119 0.457 56 K N -2.521 117.964 120.400 0.142 0.000 2.173 56 K HA -0.357 4.016 4.320 0.089 0.000 0.207 56 K C 2.384 179.045 176.600 0.102 0.000 1.046 56 K CA 3.197 59.544 56.287 0.099 0.000 0.929 56 K CB -0.128 32.414 32.500 0.070 0.000 0.720 56 K HN 0.038 8.368 8.250 0.133 0.000 0.453 57 K N -1.414 119.065 120.400 0.130 0.000 2.005 57 K HA -0.224 4.151 4.320 0.092 0.000 0.206 57 K C 1.940 178.603 176.600 0.105 0.000 1.044 57 K CA 2.690 59.047 56.287 0.117 0.000 0.942 57 K CB -0.030 32.558 32.500 0.147 0.000 0.727 57 K HN -0.604 7.603 8.250 0.162 0.140 0.439 58 A N -0.745 122.151 122.820 0.128 0.000 1.915 58 A HA -0.371 3.987 4.320 0.063 0.000 0.220 58 A C 1.959 179.591 177.584 0.081 0.000 1.198 58 A CA 3.064 55.158 52.037 0.094 0.000 0.647 58 A CB -0.943 18.126 19.000 0.115 0.000 0.825 58 A HN 0.004 8.256 8.150 0.170 0.000 0.456 59 A N -1.329 121.548 122.820 0.096 0.000 1.841 59 A HA -0.489 3.882 4.320 0.084 0.000 0.216 59 A C 1.429 179.055 177.584 0.071 0.000 1.199 59 A CA 3.337 55.424 52.037 0.083 0.000 0.621 59 A CB -0.907 18.142 19.000 0.083 0.000 0.835 59 A HN 0.337 8.557 8.150 0.115 -0.000 0.445 60 K N -0.992 119.447 120.400 0.066 0.000 2.117 60 K HA -0.397 3.952 4.320 0.049 0.000 0.215 60 K C 2.522 179.154 176.600 0.053 0.000 1.053 60 K CA 3.158 59.477 56.287 0.054 0.000 0.935 60 K CB -0.109 32.423 32.500 0.054 0.000 0.719 60 K HN -0.514 7.779 8.250 0.072 0.000 0.460 61 L N -2.691 118.564 121.223 0.053 0.000 2.023 61 L HA -0.321 4.045 4.340 0.043 0.000 0.205 61 L C 1.723 178.641 176.870 0.079 0.000 1.073 61 L CA 2.654 57.521 54.840 0.046 0.000 0.745 61 L CB -0.344 41.724 42.059 0.015 0.000 0.900 61 L HN -0.152 8.098 8.230 0.055 0.013 0.435 62 K N -0.146 120.307 120.400 0.087 0.000 2.059 62 K HA -0.558 3.887 4.320 0.209 0.000 0.212 62 K C 2.207 178.917 176.600 0.183 0.000 1.050 62 K CA 3.995 60.382 56.287 0.167 0.000 0.927 62 K CB -0.161 32.416 32.500 0.128 0.000 0.714 62 K HN 0.184 8.473 8.250 0.065 0.000 0.447 63 E N -1.645 118.614 120.200 0.099 0.000 2.049 63 E HA -0.367 4.003 4.350 0.034 0.000 0.198 63 E C 1.851 178.476 176.600 0.043 0.000 1.007 63 E CA 3.233 59.664 56.400 0.053 0.000 0.809 63 E CB -0.736 28.990 29.700 0.043 0.000 0.749 63 E HN 0.140 8.551 8.360 0.087 0.001 0.450 64 K N -1.177 119.261 120.400 0.064 0.000 2.020 64 K HA -0.344 3.996 4.320 0.033 0.000 0.212 64 K C 2.194 178.838 176.600 0.073 0.000 1.050 64 K CA 3.013 59.334 56.287 0.056 0.000 0.929 64 K CB -0.510 32.025 32.500 0.058 0.000 0.714 64 K HN -0.889 7.313 8.250 0.069 0.089 0.443 65 Y N 0.252 120.550 120.300 -0.003 0.000 2.097 65 Y HA -0.426 4.122 4.550 -0.004 0.000 0.282 65 Y C 1.661 177.570 175.900 0.014 0.000 1.152 65 Y CA 2.315 60.414 58.100 -0.001 0.000 1.136 65 Y CB -0.174 38.278 38.460 -0.013 0.000 0.975 65 Y HN -0.299 8.113 8.280 0.221 0.000 0.498 66 E N -3.804 116.154 120.200 -0.404 0.000 2.219 66 E HA -0.358 3.535 4.350 -0.762 0.000 0.198 66 E C 2.501 178.954 176.600 -0.245 0.000 0.998 66 E CA 2.989 59.124 56.400 -0.442 0.000 0.818 66 E CB -0.667 28.919 29.700 -0.190 0.000 0.741 66 E HN 0.284 8.479 8.360 -0.099 0.106 0.477 67 K N -3.574 116.745 120.400 -0.136 0.000 2.352 67 K HA 0.106 4.381 4.320 -0.075 0.000 0.194 67 K C 1.460 178.033 176.600 -0.045 0.000 1.038 67 K CA 0.001 56.246 56.287 -0.071 0.000 1.023 67 K CB -0.274 32.207 32.500 -0.032 0.000 0.840 67 K HN -0.587 7.441 8.250 -0.104 0.159 0.519 68 D N -0.209 120.164 120.400 -0.045 0.000 2.366 68 D HA 0.006 4.662 4.640 0.026 0.000 0.205 68 D C 1.523 177.852 176.300 0.048 0.000 1.022 68 D CA 1.975 55.985 54.000 0.015 0.000 0.868 68 D CB 0.645 41.472 40.800 0.046 0.000 0.953 68 D HN -0.287 7.865 8.370 -0.079 0.171 0.514 69 I N 0.697 121.232 120.570 -0.060 0.000 2.628 69 I HA -0.019 4.288 4.170 0.229 0.000 0.255 69 I C 0.065 176.173 176.117 -0.016 0.000 1.119 69 I CA 0.740 62.039 61.300 -0.001 0.000 1.448 69 I CB -0.152 37.644 38.000 -0.340 0.000 1.133 69 I HN 0.246 8.302 8.210 -0.183 0.044 0.438 70 A N -0.233 122.529 122.820 -0.097 0.000 1.933 70 A HA -0.274 3.998 4.320 -0.080 0.000 0.218 70 A C 1.708 179.272 177.584 -0.033 0.000 1.175 70 A CA 3.371 55.363 52.037 -0.074 0.000 0.628 70 A CB -1.176 17.775 19.000 -0.081 0.000 0.814 70 A HN -0.422 7.632 8.150 -0.160 0.000 0.444 71 A N -3.015 119.804 122.820 -0.001 0.000 1.897 71 A HA -0.222 4.101 4.320 0.004 0.000 0.215 71 A C 0.789 178.415 177.584 0.070 0.000 1.181 71 A CA 2.017 54.070 52.037 0.026 0.000 0.620 71 A CB -0.534 18.487 19.000 0.035 0.000 0.821 71 A HN -0.648 7.472 8.150 -0.007 0.026 0.443 72 Y N -1.060 119.227 120.300 -0.022 0.000 2.145 72 Y HA -0.316 4.286 4.550 -0.003 -0.053 0.286 72 Y C 2.258 178.154 175.900 -0.007 0.000 1.145 72 Y CA 2.356 60.452 58.100 -0.006 0.000 1.148 72 Y CB 0.474 38.938 38.460 0.008 0.000 0.981 72 Y HN -0.722 7.480 8.280 0.189 0.191 0.507 73 R N -3.796 116.504 120.500 -0.333 0.000 2.275 73 R HA -0.133 3.817 4.340 -0.649 0.000 0.199 73 R C 0.532 176.707 176.300 -0.208 0.000 0.989 73 R CA 0.388 56.245 56.100 -0.404 0.000 1.016 73 R CB -0.506 29.645 30.300 -0.250 0.000 0.918 73 R HN 0.158 8.362 8.270 -0.108 0.000 0.473 74 A N -2.036 120.710 122.820 -0.123 0.000 2.610 74 A HA 0.143 4.416 4.320 -0.079 0.000 0.286 74 A C -1.070 176.484 177.584 -0.049 0.000 1.306 74 A CA -0.617 51.376 52.037 -0.073 0.000 0.942 74 A CB 0.150 19.120 19.000 -0.049 0.000 1.112 74 A HN -0.581 7.341 8.150 -0.097 0.169 0.527 75 K N -2.066 118.300 120.400 -0.056 0.000 3.269 75 K HA -0.207 4.099 4.320 -0.024 0.000 0.283 75 K C -0.822 175.793 176.600 0.025 0.000 1.207 75 K CA 0.304 56.581 56.287 -0.018 0.000 0.821 75 K CB -2.224 30.267 32.500 -0.014 0.000 1.366 75 K HN -0.688 7.407 8.250 -0.104 0.093 0.476 76 G N -0.757 108.086 108.800 0.073 0.000 4.699 76 G HA2 0.300 4.305 3.960 0.076 0.000 0.308 76 G HA3 0.300 4.405 3.960 0.161 -0.048 0.308 76 G C -1.458 173.537 174.900 0.158 0.000 1.399 76 G CA -0.475 44.698 45.100 0.122 0.000 1.221 76 G HN -0.423 7.906 8.290 0.066 0.000 0.596 77 K N -1.397 119.066 120.400 0.105 0.000 2.367 77 K HA 0.467 4.922 4.320 0.113 -0.068 0.198 77 K C -0.841 175.791 176.600 0.052 0.000 1.132 77 K CA 0.349 56.692 56.287 0.093 0.000 0.941 77 K CB -0.919 31.630 32.500 0.083 0.000 1.052 77 K HN -0.593 7.631 8.250 0.073 0.069 0.507 78 P HA 0.133 4.567 4.420 0.023 0.000 0.251 78 P C -1.398 175.916 177.300 0.022 0.000 1.251 78 P CA 0.064 63.180 63.100 0.025 0.000 0.763 78 P CB -0.594 31.118 31.700 0.020 0.000 1.067 79 D N -0.513 119.903 120.400 0.027 0.000 6.610 79 D HA -0.324 4.330 4.640 0.023 0.000 0.176 79 D C -0.387 175.921 176.300 0.013 0.000 1.245 79 D CA 0.820 54.832 54.000 0.020 0.000 0.811 79 D CB -1.463 39.345 40.800 0.014 0.000 1.423 79 D HN -0.176 8.065 8.370 0.037 0.152 0.787 80 A N -1.746 121.082 122.820 0.013 0.000 2.089 80 A HA -0.295 4.031 4.320 0.010 0.000 0.265 80 A C -0.424 177.164 177.584 0.008 0.000 1.315 80 A CA 0.588 52.631 52.037 0.010 0.000 0.768 80 A CB -1.124 17.881 19.000 0.009 0.000 1.112 80 A HN 0.121 8.281 8.150 0.016 0.000 0.336 81 A N 0.000 122.825 122.820 0.008 0.000 2.254 81 A HA 0.000 4.323 4.320 0.006 0.000 0.244 81 A CA 0.000 52.041 52.037 0.007 0.000 0.836 81 A CB 0.000 19.005 19.000 0.008 0.000 0.831 81 A HN 0.000 8.154 8.150 0.010 0.002 0.486