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 1nhm_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 4.072 4.740 -1.114 0.000 0.220 3 N C 0.000 175.000 175.510 -0.850 0.000 1.280 3 N CA 0.000 52.569 53.050 -0.801 0.000 0.885 3 N CB 0.000 38.185 38.487 -0.504 0.000 1.341 4 A N -0.664 121.290 122.820 -1.444 0.000 1.600 4 A HA -0.194 3.905 4.320 -0.369 0.000 0.269 4 A C -1.901 175.559 177.584 -0.207 0.000 1.116 4 A CA 0.067 51.785 52.037 -0.533 0.000 1.028 4 A CB -1.108 17.756 19.000 -0.227 0.000 1.026 4 A HN 0.280 6.451 8.150 -3.299 0.000 0.277 5 P HA -0.235 4.201 4.420 0.027 0.000 0.272 5 P C -1.289 176.180 177.300 0.283 0.000 1.194 5 P CA 0.407 63.547 63.100 0.066 0.000 0.777 5 P CB 0.804 32.496 31.700 -0.012 0.000 0.814 6 K N -1.578 118.969 120.400 0.244 0.000 2.592 6 K HA 0.176 4.561 4.320 0.108 0.000 0.212 6 K C -1.216 175.267 176.600 -0.196 0.000 1.013 6 K CA -1.389 54.937 56.287 0.065 0.000 1.034 6 K CB -0.075 32.433 32.500 0.013 0.000 1.292 6 K HN -0.038 8.334 8.250 0.204 0.000 0.521 7 R N 2.268 122.360 120.500 -0.681 0.000 2.902 7 R HA -0.279 3.029 4.340 -1.719 0.000 0.154 7 R C -1.439 174.579 176.300 -0.471 0.000 0.422 7 R CA 0.327 55.866 56.100 -0.935 0.000 0.570 7 R CB -2.303 27.660 30.300 -0.561 0.000 1.534 7 R HN 0.414 8.269 8.270 -0.692 0.000 0.500 8 P HA 0.003 4.185 4.420 -0.396 0.000 0.273 8 P C -1.988 175.039 177.300 -0.455 0.000 1.252 8 P CA -0.773 62.104 63.100 -0.371 0.000 0.809 8 P CB -0.057 31.500 31.700 -0.238 0.000 1.017 9 P HA -0.172 3.659 4.420 -0.982 0.000 0.269 9 P C -1.395 175.772 177.300 -0.222 0.000 1.185 9 P CA 1.355 64.049 63.100 -0.677 0.000 0.769 9 P CB 0.529 31.849 31.700 -0.633 0.000 0.809 10 S N -0.095 115.569 115.700 -0.060 0.000 2.749 10 S HA 0.091 4.556 4.470 -0.009 0.000 0.246 10 S C 0.189 174.814 174.600 0.042 0.000 1.023 10 S CA -0.106 58.098 58.200 0.008 0.000 1.012 10 S CB 0.283 63.505 63.200 0.037 0.000 0.942 10 S HN 0.304 8.632 8.310 0.030 0.000 0.531 11 A N 0.631 123.469 122.820 0.029 0.000 1.321 11 A HA -0.337 4.102 4.320 0.199 0.000 0.205 11 A C -0.202 177.133 177.584 -0.414 0.000 0.631 11 A CA 1.097 53.166 52.037 0.053 0.000 1.118 11 A CB -1.398 17.773 19.000 0.285 0.000 1.462 11 A HN -0.211 7.952 8.150 0.021 0.000 0.721 12 F N 0.235 119.568 119.950 -1.027 0.000 2.091 12 F HA -0.350 2.419 4.527 -2.930 0.000 0.299 12 F C 0.644 176.118 175.800 -0.545 0.000 1.103 12 F CA 1.562 58.649 58.000 -1.521 0.000 1.228 12 F CB -0.391 37.936 39.000 -1.120 0.000 0.984 12 F HN -0.467 7.537 8.300 -0.409 0.051 0.477 13 F N -2.082 117.498 119.950 -0.617 0.000 2.082 13 F HA -0.468 3.680 4.527 -0.632 0.000 0.298 13 F C 1.181 176.715 175.800 -0.443 0.000 1.091 13 F CA 2.971 60.663 58.000 -0.513 0.000 1.230 13 F CB -0.467 38.371 39.000 -0.270 0.000 0.983 13 F HN 0.088 8.312 8.300 -0.121 0.004 0.485 14 L N -2.967 118.242 121.223 -0.024 0.000 1.961 14 L HA -0.403 3.983 4.340 0.076 0.000 0.210 14 L C 2.000 178.692 176.870 -0.295 0.000 1.072 14 L CA 2.370 57.167 54.840 -0.072 0.000 0.749 14 L CB -1.636 40.420 42.059 -0.005 0.000 0.889 14 L HN -0.680 7.517 8.230 -0.031 0.015 0.432 15 F N 0.658 120.215 119.950 -0.654 0.000 2.115 15 F HA -0.455 3.875 4.527 -0.508 -0.108 0.300 15 F C 1.403 177.068 175.800 -0.225 0.000 1.092 15 F CA 3.708 61.434 58.000 -0.455 0.000 1.245 15 F CB -0.382 38.519 39.000 -0.166 0.000 0.995 15 F HN -0.891 7.131 8.300 -0.464 0.000 0.481 16 C N -1.095 117.876 119.300 -0.549 0.000 2.388 16 C HA -0.677 3.411 4.460 -0.620 0.000 0.277 16 C C 1.860 176.560 174.990 -0.484 0.000 1.210 16 C CA 6.038 64.651 59.018 -0.675 0.000 1.743 16 C CB -0.764 26.387 27.740 -0.982 0.000 2.047 16 C HN 0.484 8.371 8.230 -0.550 0.013 0.458 17 S N -0.167 115.267 115.700 -0.444 0.000 2.369 17 S HA -0.380 3.910 4.470 -0.300 0.000 0.225 17 S C 2.203 176.647 174.600 -0.259 0.000 1.043 17 S CA 3.267 61.284 58.200 -0.305 0.000 1.074 17 S CB -0.560 62.513 63.200 -0.213 0.000 0.962 17 S HN -0.585 7.424 8.310 -0.502 0.000 0.433 18 E N 0.774 120.804 120.200 -0.284 0.000 2.114 18 E HA -0.396 3.798 4.350 -0.260 0.000 0.199 18 E C 2.538 178.859 176.600 -0.465 0.000 1.008 18 E CA 2.922 59.116 56.400 -0.344 0.000 0.810 18 E CB 0.140 29.620 29.700 -0.367 0.000 0.739 18 E HN -0.448 7.743 8.360 -0.282 0.000 0.456 19 Y N -3.265 116.827 120.300 -0.347 0.000 2.441 19 Y HA -0.048 4.387 4.550 -0.190 0.000 0.288 19 Y C 1.621 177.396 175.900 -0.209 0.000 1.118 19 Y CA 2.001 59.926 58.100 -0.291 0.000 1.215 19 Y CB 0.353 38.540 38.460 -0.455 0.000 1.118 19 Y HN -0.550 7.507 8.280 -0.347 0.014 0.547 20 R N 0.884 121.329 120.500 -0.091 0.000 2.206 20 R HA -0.456 3.855 4.340 -0.048 0.000 0.240 20 R C -1.197 175.080 176.300 -0.039 0.000 1.117 20 R CA 5.553 61.607 56.100 -0.076 0.000 0.915 20 R CB -2.048 28.168 30.300 -0.140 0.000 0.888 20 R HN 0.326 8.490 8.270 -0.177 0.000 0.432 21 P HA -0.071 4.327 4.420 -0.038 0.000 0.225 21 P C 0.635 177.916 177.300 -0.032 0.000 1.148 21 P CA 2.309 65.380 63.100 -0.048 0.000 0.779 21 P CB -0.607 31.054 31.700 -0.066 0.000 0.780 22 K N -2.906 117.482 120.400 -0.021 0.000 2.029 22 K HA -0.136 4.170 4.320 -0.022 0.000 0.205 22 K C 2.563 179.175 176.600 0.020 0.000 1.042 22 K CA 1.299 57.587 56.287 0.001 0.000 0.949 22 K CB -0.069 32.447 32.500 0.028 0.000 0.740 22 K HN -0.291 7.763 8.250 -0.026 0.181 0.442 23 I N -1.347 119.271 120.570 0.081 0.000 2.179 23 I HA -0.488 3.723 4.170 0.067 0.000 0.242 23 I C 2.034 178.210 176.117 0.099 0.000 1.088 23 I CA 3.919 65.303 61.300 0.140 0.000 1.357 23 I CB -0.632 37.511 38.000 0.240 0.000 1.051 23 I HN -0.015 8.256 8.210 0.102 0.000 0.409 24 K N 0.032 120.486 120.400 0.091 0.000 2.152 24 K HA -0.300 4.250 4.320 0.146 -0.142 0.206 24 K C 1.958 178.560 176.600 0.002 0.000 1.048 24 K CA 2.883 59.213 56.287 0.071 0.000 0.933 24 K CB -0.273 32.244 32.500 0.028 0.000 0.721 24 K HN 0.086 8.380 8.250 0.072 0.000 0.447 25 G N -2.047 106.733 108.800 -0.034 0.000 2.442 25 G HA2 -0.166 3.771 3.960 -0.039 0.000 0.219 25 G HA3 -0.166 3.812 3.960 -0.053 -0.050 0.219 25 G C 0.495 175.335 174.900 -0.100 0.000 1.141 25 G CA 1.617 46.684 45.100 -0.056 0.000 0.763 25 G HN -0.364 7.760 8.290 -0.020 0.154 0.554 26 E N -1.887 118.190 120.200 -0.205 0.000 2.340 26 E HA 0.017 4.239 4.350 -0.213 0.000 0.194 26 E C 0.489 176.828 176.600 -0.434 0.000 0.996 26 E CA 0.567 56.749 56.400 -0.362 0.000 0.869 26 E CB 1.391 30.766 29.700 -0.541 0.000 0.835 26 E HN -0.530 7.569 8.360 -0.203 0.139 0.493 27 H N -0.440 118.631 119.070 0.002 0.000 2.375 27 H HA 0.439 4.995 4.556 0.001 0.000 0.230 27 H C -1.403 173.922 175.328 -0.004 0.000 1.511 27 H CA -3.287 52.761 56.048 -0.000 0.000 1.215 27 H CB -0.227 29.536 29.762 0.001 0.000 1.580 27 H HN -0.075 7.817 8.280 -0.217 0.258 0.537 28 P HA 0.162 4.601 4.420 0.032 0.000 0.254 28 P C -0.614 176.709 177.300 0.038 0.000 1.631 28 P CA 0.518 63.639 63.100 0.035 0.000 0.861 28 P CB -0.465 31.241 31.700 0.010 0.000 1.663 29 G N -1.725 107.111 108.800 0.060 0.000 2.958 29 G HA2 0.083 4.060 3.960 0.028 0.000 0.225 29 G HA3 0.083 4.072 3.960 0.049 0.000 0.225 29 G C -0.851 174.067 174.900 0.029 0.000 1.036 29 G CA 0.040 45.165 45.100 0.042 0.000 0.880 29 G HN 0.220 8.404 8.290 0.093 0.161 0.557 30 L N -0.404 120.842 121.223 0.040 0.000 2.347 30 L HA 0.463 4.803 4.340 0.000 0.000 0.268 30 L C -0.999 175.877 176.870 0.011 0.000 1.019 30 L CA -0.811 54.038 54.840 0.015 0.000 0.806 30 L CB 1.920 43.984 42.059 0.009 0.000 1.339 30 L HN -0.593 7.575 8.230 0.068 0.102 0.463 31 S N -1.515 114.185 115.700 -0.001 0.000 2.751 31 S HA 0.264 4.731 4.470 -0.005 0.000 0.310 31 S C -0.268 174.325 174.600 -0.012 0.000 1.128 31 S CA -1.123 57.073 58.200 -0.006 0.000 0.931 31 S CB 2.349 65.543 63.200 -0.009 0.000 1.177 31 S HN -0.210 8.097 8.310 -0.006 0.000 0.530 32 I N 1.022 121.579 120.570 -0.022 0.000 3.684 32 I HA 0.008 4.156 4.170 -0.036 0.000 0.308 32 I C -0.853 175.245 176.117 -0.032 0.000 1.263 32 I CA 0.232 61.510 61.300 -0.036 0.000 1.174 32 I CB -0.371 37.599 38.000 -0.051 0.000 1.021 32 I HN 0.018 8.215 8.210 -0.022 0.000 0.451 33 G N -0.839 107.950 108.800 -0.018 0.000 2.728 33 G HA2 0.161 4.117 3.960 -0.006 0.000 0.203 33 G HA3 0.161 4.116 3.960 -0.009 0.000 0.203 33 G C -0.561 174.337 174.900 -0.002 0.000 1.073 33 G CA 0.154 45.249 45.100 -0.008 0.000 0.778 33 G HN -0.347 7.738 8.290 -0.016 0.196 0.553 34 D N -0.628 119.767 120.400 -0.008 0.000 2.615 34 D HA 0.070 4.705 4.640 -0.009 0.000 0.259 34 D C 1.043 177.334 176.300 -0.016 0.000 0.999 34 D CA 1.455 55.447 54.000 -0.014 0.000 0.938 34 D CB 2.059 42.844 40.800 -0.026 0.000 1.121 34 D HN -0.706 7.541 8.370 -0.011 0.116 0.487 35 V N 1.179 121.085 119.914 -0.014 0.000 2.594 35 V HA -0.334 3.771 4.120 -0.025 0.000 0.253 35 V C 1.200 177.302 176.094 0.014 0.000 1.069 35 V CA 3.081 65.379 62.300 -0.003 0.000 1.082 35 V CB -0.216 31.619 31.823 0.020 0.000 0.680 35 V HN 0.075 8.258 8.190 -0.012 0.000 0.469 36 A N -1.076 121.750 122.820 0.012 0.000 1.898 36 A HA -0.301 4.034 4.320 0.025 0.000 0.214 36 A C 1.253 178.903 177.584 0.111 0.000 1.183 36 A CA 3.180 55.240 52.037 0.038 0.000 0.622 36 A CB -0.831 18.169 19.000 0.000 0.000 0.824 36 A HN -0.381 7.809 8.150 -0.000 -0.041 0.444 37 K N -0.860 119.578 120.400 0.063 0.000 2.059 37 K HA -0.423 3.936 4.320 0.066 0.000 0.212 37 K C 1.869 178.512 176.600 0.073 0.000 1.050 37 K CA 3.276 59.597 56.287 0.057 0.000 0.927 37 K CB -0.378 32.132 32.500 0.018 0.000 0.714 37 K HN -0.342 7.804 8.250 0.032 0.123 0.447 38 K N -1.393 119.042 120.400 0.058 0.000 2.001 38 K HA -0.318 4.160 4.320 0.039 -0.134 0.214 38 K C 2.277 178.972 176.600 0.157 0.000 1.050 38 K CA 3.203 59.528 56.287 0.063 0.000 0.934 38 K CB -0.266 32.246 32.500 0.021 0.000 0.718 38 K HN -0.357 7.912 8.250 0.034 0.001 0.443 39 L N -1.886 119.477 121.223 0.234 0.000 1.997 39 L HA -0.481 4.200 4.340 0.568 0.000 0.216 39 L C 2.017 179.244 176.870 0.595 0.000 1.074 39 L CA 2.752 57.911 54.840 0.533 0.000 0.763 39 L CB -0.454 41.857 42.059 0.419 0.000 0.890 39 L HN -0.707 7.559 8.230 0.161 0.061 0.434 40 G N -3.881 105.144 108.800 0.375 0.000 2.596 40 G HA2 -0.410 2.898 3.960 -1.086 0.000 0.223 40 G HA3 -0.410 3.559 3.960 -0.071 -0.051 0.223 40 G C 0.232 175.008 174.900 -0.207 0.000 1.120 40 G CA 2.226 47.195 45.100 -0.218 0.000 0.752 40 G HN 0.159 8.716 8.290 0.444 0.000 0.596 41 E N 0.249 120.446 120.200 -0.006 0.000 2.057 41 E HA 0.011 4.332 4.350 -0.048 0.000 0.191 41 E C 2.610 179.226 176.600 0.026 0.000 0.959 41 E CA 1.460 57.856 56.400 -0.007 0.000 0.828 41 E CB 0.304 30.008 29.700 0.007 0.000 0.800 41 E HN -0.705 7.547 8.360 0.071 0.151 0.460 42 M N -0.711 118.954 119.600 0.108 0.000 2.128 42 M HA -0.374 4.127 4.480 0.034 0.000 0.253 42 M C 1.445 177.717 176.300 -0.047 0.000 1.079 42 M CA 4.045 59.409 55.300 0.107 0.000 1.082 42 M CB -0.074 32.704 32.600 0.297 0.000 1.335 42 M HN 0.089 8.463 8.290 0.139 0.000 0.401 43 W N -2.793 118.349 121.300 -0.264 0.000 2.331 43 W HA -0.307 3.737 4.660 -1.027 0.000 0.291 43 W C 1.171 177.504 176.519 -0.310 0.000 1.214 43 W CA 2.194 59.215 57.345 -0.540 0.000 1.228 43 W CB 0.390 29.638 29.460 -0.354 0.000 1.135 43 W HN -0.068 8.258 8.180 0.279 0.022 0.537 44 N N -2.114 116.422 118.700 -0.274 0.000 2.376 44 N HA -0.086 4.416 4.740 -0.396 0.000 0.177 44 N C 0.994 176.352 175.510 -0.253 0.000 1.024 44 N CA 2.389 55.274 53.050 -0.274 0.000 0.893 44 N CB 0.109 38.528 38.487 -0.113 0.000 0.980 44 N HN -0.151 8.028 8.380 -0.097 0.142 0.439 45 N N -1.970 116.611 118.700 -0.198 0.000 2.346 45 N HA 0.108 4.769 4.740 -0.133 0.000 0.225 45 N C -0.452 174.956 175.510 -0.171 0.000 1.144 45 N CA 0.011 52.974 53.050 -0.145 0.000 0.837 45 N CB 0.053 38.493 38.487 -0.078 0.000 1.069 45 N HN -0.559 7.584 8.380 -0.167 0.136 0.487 46 T N 1.246 115.628 114.554 -0.286 0.000 2.990 46 T HA 0.127 4.387 4.350 -0.150 0.000 0.296 46 T C -0.809 173.767 174.700 -0.207 0.000 1.189 46 T CA -1.020 60.926 62.100 -0.256 0.000 0.938 46 T CB 1.664 70.267 68.868 -0.442 0.000 1.994 46 T HN -0.821 7.097 8.240 -0.400 0.082 0.584 47 A N 0.334 123.046 122.820 -0.181 0.000 2.574 47 A HA 0.158 4.405 4.320 -0.121 0.000 0.283 47 A C -0.467 177.027 177.584 -0.149 0.000 1.270 47 A CA -0.506 51.451 52.037 -0.133 0.000 0.945 47 A CB 0.004 18.960 19.000 -0.074 0.000 1.127 47 A HN 0.104 8.147 8.150 -0.178 0.000 0.522 48 A N -1.868 120.817 122.820 -0.226 0.000 2.693 48 A HA -0.398 3.756 4.320 -0.277 0.000 0.313 48 A C -1.218 176.291 177.584 -0.125 0.000 1.522 48 A CA 1.213 53.126 52.037 -0.205 0.000 0.965 48 A CB -0.871 18.026 19.000 -0.172 0.000 0.939 48 A HN 0.235 8.130 8.150 -0.308 0.071 0.484 49 D N -3.987 116.344 120.400 -0.115 0.000 2.434 49 D HA -0.036 4.564 4.640 -0.067 0.000 0.288 49 D C -0.493 175.753 176.300 -0.089 0.000 1.083 49 D CA 0.351 54.304 54.000 -0.079 0.000 0.903 49 D CB 0.779 41.543 40.800 -0.060 0.000 1.476 49 D HN -0.149 8.030 8.370 -0.136 0.110 0.502 50 D N -0.804 119.536 120.400 -0.100 0.000 2.349 50 D HA 0.024 4.595 4.640 -0.115 0.000 0.215 50 D C 1.369 177.587 176.300 -0.136 0.000 1.016 50 D CA 1.380 55.324 54.000 -0.093 0.000 0.870 50 D CB 0.174 40.976 40.800 0.004 0.000 0.917 50 D HN 0.179 8.483 8.370 -0.110 0.000 0.524 51 K N -0.253 120.071 120.400 -0.128 0.000 2.128 51 K HA -0.186 4.382 4.320 0.414 0.000 0.202 51 K C 1.546 178.199 176.600 0.089 0.000 1.050 51 K CA 3.300 59.606 56.287 0.031 0.000 0.966 51 K CB -0.657 31.697 32.500 -0.243 0.000 0.759 51 K HN -0.031 8.156 8.250 -0.157 -0.032 0.454 52 Q N -1.753 118.038 119.800 -0.016 0.000 2.105 52 Q HA -0.280 4.243 4.340 0.039 -0.160 0.217 52 Q C 0.468 176.456 176.000 -0.019 0.000 1.029 52 Q CA 4.101 59.901 55.803 -0.006 0.000 0.899 52 Q CB -2.986 25.728 28.738 -0.041 0.000 1.000 52 Q HN 0.638 8.872 8.270 -0.060 0.000 0.414 53 P HA -0.199 4.181 4.420 -0.067 0.000 0.213 53 P C 1.607 178.898 177.300 -0.015 0.000 1.170 53 P CA 2.893 65.902 63.100 -0.152 0.000 0.902 53 P CB -0.690 30.815 31.700 -0.324 0.000 0.789 54 Y N -2.218 118.203 120.300 0.202 0.000 2.114 54 Y HA -0.493 4.158 4.550 0.170 0.000 0.282 54 Y C 2.564 178.574 175.900 0.182 0.000 1.165 54 Y CA 2.182 60.418 58.100 0.226 0.000 1.148 54 Y CB -1.831 36.861 38.460 0.387 0.000 0.972 54 Y HN -0.565 7.341 8.280 -0.623 0.000 0.504 55 E N -1.128 119.286 120.200 0.356 0.000 2.023 55 E HA -0.498 4.002 4.350 0.250 0.000 0.196 55 E C 2.355 179.041 176.600 0.143 0.000 1.003 55 E CA 3.233 59.778 56.400 0.241 0.000 0.809 55 E CB -0.488 29.341 29.700 0.216 0.000 0.755 55 E HN 0.004 8.593 8.360 0.385 0.002 0.449 56 K N -1.468 118.995 120.400 0.105 0.000 2.107 56 K HA -0.426 3.930 4.320 0.059 0.000 0.211 56 K C 2.604 179.243 176.600 0.065 0.000 1.049 56 K CA 3.250 59.577 56.287 0.067 0.000 0.927 56 K CB -0.291 32.236 32.500 0.044 0.000 0.714 56 K HN -0.138 8.172 8.250 0.100 0.000 0.452 57 K N -1.259 119.192 120.400 0.085 0.000 1.973 57 K HA -0.308 4.040 4.320 0.046 0.000 0.210 57 K C 2.197 178.820 176.600 0.039 0.000 1.045 57 K CA 2.923 59.249 56.287 0.066 0.000 0.937 57 K CB -0.221 32.341 32.500 0.103 0.000 0.721 57 K HN -0.549 7.673 8.250 0.113 0.097 0.438 58 A N -1.029 121.823 122.820 0.053 0.000 1.915 58 A HA -0.399 3.880 4.320 -0.069 0.000 0.220 58 A C 1.981 179.565 177.584 -0.001 0.000 1.198 58 A CA 3.022 55.060 52.037 0.001 0.000 0.647 58 A CB -0.974 18.053 19.000 0.044 0.000 0.825 58 A HN 0.116 8.331 8.150 0.108 0.000 0.456 59 A N -1.429 121.411 122.820 0.034 0.000 1.841 59 A HA -0.479 3.861 4.320 0.032 0.000 0.216 59 A C 1.491 179.089 177.584 0.024 0.000 1.199 59 A CA 3.328 55.386 52.037 0.034 0.000 0.621 59 A CB -0.841 18.187 19.000 0.046 0.000 0.835 59 A HN 0.357 8.532 8.150 0.058 0.010 0.445 60 K N -0.832 119.582 120.400 0.023 0.000 2.052 60 K HA -0.412 3.921 4.320 0.022 0.000 0.215 60 K C 2.407 179.013 176.600 0.010 0.000 1.053 60 K CA 3.283 59.581 56.287 0.018 0.000 0.934 60 K CB -0.128 32.382 32.500 0.016 0.000 0.717 60 K HN -0.629 7.638 8.250 0.030 0.000 0.450 61 L N -2.856 118.361 121.223 -0.010 0.000 1.955 61 L HA -0.472 3.855 4.340 -0.022 0.000 0.213 61 L C 1.880 178.746 176.870 -0.007 0.000 1.072 61 L CA 3.054 57.874 54.840 -0.033 0.000 0.755 61 L CB -0.291 41.709 42.059 -0.099 0.000 0.888 61 L HN -0.023 8.198 8.230 -0.012 0.001 0.432 62 K N -2.418 117.968 120.400 -0.024 0.000 2.152 62 K HA -0.435 3.878 4.320 -0.012 0.000 0.206 62 K C 1.856 178.534 176.600 0.129 0.000 1.048 62 K CA 3.137 59.434 56.287 0.017 0.000 0.933 62 K CB -0.661 31.821 32.500 -0.029 0.000 0.721 62 K HN 0.129 8.352 8.250 -0.046 0.000 0.447 63 E N 1.415 121.661 120.200 0.078 0.000 2.023 63 E HA -0.416 4.177 4.350 0.082 -0.194 0.196 63 E C 1.946 178.593 176.600 0.078 0.000 1.003 63 E CA 2.888 59.333 56.400 0.074 0.000 0.809 63 E CB -0.106 29.621 29.700 0.044 0.000 0.755 63 E HN 0.150 8.522 8.360 0.046 0.016 0.449 64 K N -1.445 118.992 120.400 0.063 0.000 2.052 64 K HA -0.457 3.879 4.320 0.027 0.000 0.215 64 K C 1.849 178.486 176.600 0.062 0.000 1.053 64 K CA 3.290 59.606 56.287 0.048 0.000 0.934 64 K CB -0.155 32.367 32.500 0.038 0.000 0.717 64 K HN -0.656 7.625 8.250 0.051 0.000 0.450 65 Y N -0.536 119.749 120.300 -0.025 0.000 1.993 65 Y HA -0.585 3.948 4.550 -0.028 0.000 0.267 65 Y C 1.655 177.550 175.900 -0.007 0.000 1.155 65 Y CA 3.315 61.400 58.100 -0.024 0.000 1.105 65 Y CB -0.107 38.331 38.460 -0.036 0.000 0.960 65 Y HN -0.524 7.879 8.280 0.196 -0.005 0.486 66 E N -3.559 116.636 120.200 -0.007 0.000 2.279 66 E HA -0.503 3.686 4.350 -0.269 0.000 0.205 66 E C 2.631 179.151 176.600 -0.133 0.000 1.028 66 E CA 2.956 59.292 56.400 -0.107 0.000 0.830 66 E CB -0.569 29.176 29.700 0.075 0.000 0.736 66 E HN 0.129 8.720 8.360 0.385 0.000 0.478 67 K N -1.933 118.416 120.400 -0.086 0.000 2.128 67 K HA -0.070 4.220 4.320 -0.050 0.000 0.202 67 K C 1.998 178.553 176.600 -0.074 0.000 1.050 67 K CA 2.181 58.433 56.287 -0.059 0.000 0.966 67 K CB 0.107 32.593 32.500 -0.022 0.000 0.759 67 K HN -0.566 7.486 8.250 -0.052 0.167 0.454 68 D N -0.447 119.897 120.400 -0.092 0.000 2.269 68 D HA -0.160 4.464 4.640 -0.028 0.000 0.208 68 D C 2.086 178.328 176.300 -0.096 0.000 0.963 68 D CA 2.766 56.724 54.000 -0.069 0.000 0.864 68 D CB 0.337 41.102 40.800 -0.059 0.000 0.936 68 D HN -0.322 7.992 8.370 -0.094 0.000 0.505 69 I N -1.101 119.325 120.570 -0.241 0.000 2.400 69 I HA -0.214 3.867 4.170 -0.148 0.000 0.248 69 I C 0.805 176.860 176.117 -0.103 0.000 1.109 69 I CA 1.272 62.413 61.300 -0.265 0.000 1.425 69 I CB -0.258 37.295 38.000 -0.745 0.000 1.094 69 I HN 0.307 8.288 8.210 -0.320 0.037 0.425 70 A N -1.265 121.482 122.820 -0.121 0.000 2.015 70 A HA -0.222 4.068 4.320 -0.049 0.000 0.219 70 A C 1.785 179.353 177.584 -0.027 0.000 1.163 70 A CA 2.934 54.936 52.037 -0.059 0.000 0.646 70 A CB -0.886 18.082 19.000 -0.054 0.000 0.806 70 A HN -0.534 7.511 8.150 -0.176 0.000 0.448 71 A N -3.988 118.824 122.820 -0.014 0.000 2.123 71 A HA -0.117 4.198 4.320 -0.009 0.000 0.214 71 A C 0.244 177.852 177.584 0.041 0.000 1.152 71 A CA 1.639 53.681 52.037 0.007 0.000 0.728 71 A CB -0.248 18.759 19.000 0.012 0.000 0.814 71 A HN -0.094 7.968 8.150 -0.033 0.068 0.464 72 Y N -3.199 117.061 120.300 -0.066 0.000 2.444 72 Y HA -0.021 4.506 4.550 -0.039 0.000 0.249 72 Y C 0.803 176.676 175.900 -0.046 0.000 1.134 72 Y CA 1.139 59.208 58.100 -0.051 0.000 1.261 72 Y CB 1.576 40.002 38.460 -0.057 0.000 1.143 72 Y HN -0.689 7.477 8.280 0.114 0.182 0.523 73 R N -0.792 119.705 120.500 -0.004 0.000 2.146 73 R HA -0.020 4.292 4.340 -0.046 0.000 0.206 73 R C 0.272 176.528 176.300 -0.072 0.000 1.049 73 R CA 0.981 57.060 56.100 -0.034 0.000 1.029 73 R CB 1.317 31.619 30.300 0.004 0.000 0.949 73 R HN -0.160 7.956 8.270 0.023 0.168 0.471 74 A N -0.923 121.860 122.820 -0.060 0.000 2.797 74 A HA 0.181 4.469 4.320 -0.053 0.000 0.287 74 A C -2.032 175.509 177.584 -0.072 0.000 1.369 74 A CA -0.474 51.529 52.037 -0.056 0.000 0.968 74 A CB -0.160 18.819 19.000 -0.036 0.000 1.069 74 A HN -0.505 7.618 8.150 -0.045 0.000 0.571 75 K N -0.667 119.662 120.400 -0.118 0.000 2.295 75 K HA 0.061 4.328 4.320 -0.088 0.000 0.239 75 K C -0.041 176.477 176.600 -0.136 0.000 0.991 75 K CA -0.956 55.254 56.287 -0.129 0.000 0.845 75 K CB 1.374 33.766 32.500 -0.180 0.000 1.197 75 K HN -0.684 7.372 8.250 -0.151 0.103 0.441 76 G N 1.328 110.063 108.800 -0.108 0.000 2.225 76 G HA2 -0.193 3.723 3.960 -0.073 0.000 0.264 76 G HA3 -0.193 3.702 3.960 -0.109 0.000 0.264 76 G C -0.399 174.461 174.900 -0.066 0.000 1.060 76 G CA 0.731 45.777 45.100 -0.090 0.000 0.833 76 G HN 0.465 8.700 8.290 -0.092 0.000 0.498 77 K N -1.698 118.668 120.400 -0.056 0.000 2.424 77 K HA 0.104 4.400 4.320 -0.039 0.000 0.200 77 K C -0.789 175.792 176.600 -0.032 0.000 1.279 77 K CA -0.198 56.064 56.287 -0.042 0.000 0.918 77 K CB -0.272 32.204 32.500 -0.041 0.000 1.287 77 K HN 0.107 8.303 8.250 -0.058 0.019 0.502 78 P HA -0.174 4.234 4.420 -0.020 0.000 0.216 78 P C -1.286 176.001 177.300 -0.021 0.000 1.157 78 P CA 1.874 64.960 63.100 -0.023 0.000 0.880 78 P CB -0.012 31.675 31.700 -0.022 0.000 0.791 79 D N -5.328 115.057 120.400 -0.025 0.000 2.952 79 D HA -0.127 4.498 4.640 -0.025 0.000 0.247 79 D C -1.401 174.888 176.300 -0.018 0.000 1.039 79 D CA 1.103 55.090 54.000 -0.022 0.000 0.838 79 D CB -1.569 39.220 40.800 -0.019 0.000 1.033 79 D HN 0.086 8.434 8.370 -0.029 0.005 0.429 80 A N -0.276 122.533 122.820 -0.019 0.000 1.875 80 A HA -0.097 4.209 4.320 -0.024 0.000 0.233 80 A C -1.546 176.026 177.584 -0.020 0.000 2.856 80 A CA -0.294 51.729 52.037 -0.024 0.000 2.125 80 A CB -0.210 18.770 19.000 -0.033 0.000 0.263 80 A HN -0.053 8.088 8.150 -0.016 0.000 0.948 81 A N 0.000 122.811 122.820 -0.015 0.000 2.254 81 A HA 0.000 4.313 4.320 -0.011 0.000 0.244 81 A CA 0.000 52.031 52.037 -0.011 0.000 0.836 81 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 81 A HN 0.000 8.141 8.150 -0.014 0.000 0.486