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 1nhn_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 4.185 4.740 -0.924 0.000 0.220 3 N C 0.000 175.197 175.510 -0.522 0.000 1.280 3 N CA 0.000 52.729 53.050 -0.534 0.000 0.885 3 N CB 0.000 38.338 38.487 -0.249 0.000 1.341 4 A N 0.712 123.091 122.820 -0.736 0.000 1.594 4 A HA -0.130 4.004 4.320 -0.309 0.000 0.309 4 A C -1.734 175.744 177.584 -0.178 0.000 1.079 4 A CA 0.325 52.170 52.037 -0.321 0.000 1.316 4 A CB -0.846 18.108 19.000 -0.076 0.000 0.863 4 A HN 0.345 7.703 8.150 -1.321 0.000 0.223 5 P HA -0.245 4.165 4.420 -0.016 0.000 0.269 5 P C -1.149 176.292 177.300 0.234 0.000 1.185 5 P CA 0.103 63.175 63.100 -0.046 0.000 0.769 5 P CB 0.601 32.139 31.700 -0.271 0.000 0.809 6 K N -0.358 120.230 120.400 0.315 0.000 2.626 6 K HA 0.161 4.652 4.320 0.285 0.000 0.223 6 K C -1.069 175.497 176.600 -0.057 0.000 0.992 6 K CA -1.604 54.802 56.287 0.199 0.000 1.024 6 K CB -0.388 32.143 32.500 0.051 0.000 1.225 6 K HN -0.140 8.253 8.250 0.238 0.000 0.498 7 R N 2.288 122.536 120.500 -0.419 0.000 4.209 7 R HA -0.303 3.181 4.340 -1.426 0.000 0.120 7 R C -1.753 174.269 176.300 -0.463 0.000 0.331 7 R CA -0.114 55.530 56.100 -0.760 0.000 0.776 7 R CB -2.014 28.008 30.300 -0.464 0.000 1.228 7 R HN 0.262 8.383 8.270 -0.248 0.000 0.322 8 P HA 0.106 4.300 4.420 -0.375 0.000 0.274 8 P C -1.868 175.167 177.300 -0.441 0.000 1.264 8 P CA -1.103 61.782 63.100 -0.358 0.000 0.795 8 P CB -0.199 31.372 31.700 -0.215 0.000 1.064 9 P HA -0.137 3.843 4.420 -0.732 0.000 0.272 9 P C -0.974 176.228 177.300 -0.163 0.000 1.210 9 P CA 1.128 63.980 63.100 -0.414 0.000 0.789 9 P CB 0.589 32.161 31.700 -0.213 0.000 0.849 10 S N -2.033 113.646 115.700 -0.036 0.000 2.937 10 S HA -0.039 4.427 4.470 -0.006 0.000 0.252 10 S C 0.359 174.963 174.600 0.007 0.000 1.022 10 S CA 0.195 58.396 58.200 0.002 0.000 1.079 10 S CB 0.235 63.455 63.200 0.034 0.000 1.035 10 S HN 0.320 8.663 8.310 0.055 0.000 0.594 11 A N 1.294 124.105 122.820 -0.014 0.000 2.169 11 A HA -0.359 4.225 4.320 0.181 -0.155 0.222 11 A C -0.719 176.438 177.584 -0.712 0.000 0.622 11 A CA 1.872 53.909 52.037 0.001 0.000 1.238 11 A CB -1.850 17.346 19.000 0.328 0.000 1.378 11 A HN 0.187 8.341 8.150 0.006 0.000 0.701 12 F N 0.411 119.690 119.950 -1.118 0.000 2.367 12 F HA -0.101 2.594 4.527 -3.052 0.000 0.298 12 F C 0.471 175.861 175.800 -0.683 0.000 1.094 12 F CA 0.993 57.994 58.000 -1.664 0.000 1.409 12 F CB 0.579 38.810 39.000 -1.282 0.000 1.064 12 F HN -0.565 7.378 8.300 -0.386 0.125 0.528 13 F N 0.754 120.312 119.950 -0.654 0.000 2.134 13 F HA -0.412 3.712 4.527 -0.672 0.000 0.299 13 F C 0.769 176.302 175.800 -0.444 0.000 1.097 13 F CA 4.370 62.049 58.000 -0.535 0.000 1.264 13 F CB -0.360 38.466 39.000 -0.290 0.000 1.001 13 F HN -0.715 7.522 8.300 -0.182 -0.046 0.479 14 L N -2.604 118.554 121.223 -0.108 0.000 1.970 14 L HA -0.374 4.020 4.340 0.090 0.000 0.212 14 L C 2.136 178.862 176.870 -0.240 0.000 1.071 14 L CA 2.510 57.324 54.840 -0.043 0.000 0.751 14 L CB -1.813 40.342 42.059 0.159 0.000 0.889 14 L HN -0.353 7.816 8.230 -0.102 0.000 0.432 15 F N 0.282 119.785 119.950 -0.745 0.000 2.087 15 F HA -0.398 3.873 4.527 -0.427 0.000 0.299 15 F C 1.420 176.997 175.800 -0.373 0.000 1.100 15 F CA 3.704 61.336 58.000 -0.614 0.000 1.226 15 F CB -0.479 38.129 39.000 -0.654 0.000 0.983 15 F HN -0.843 7.034 8.300 -0.705 0.000 0.479 16 C N -1.104 117.799 119.300 -0.661 0.000 2.393 16 C HA -0.683 3.383 4.460 -0.657 0.000 0.276 16 C C 1.811 176.496 174.990 -0.509 0.000 1.215 16 C CA 6.170 64.742 59.018 -0.744 0.000 1.743 16 C CB -0.623 26.466 27.740 -1.086 0.000 2.044 16 C HN 0.347 7.938 8.230 -0.736 0.198 0.464 17 S N -0.274 115.155 115.700 -0.452 0.000 2.351 17 S HA -0.384 3.918 4.470 -0.279 0.000 0.220 17 S C 2.578 177.069 174.600 -0.182 0.000 1.035 17 S CA 4.027 62.066 58.200 -0.270 0.000 1.031 17 S CB -0.234 62.869 63.200 -0.160 0.000 0.928 17 S HN -0.493 7.501 8.310 -0.526 0.000 0.433 18 E N 1.270 121.388 120.200 -0.136 0.000 2.097 18 E HA -0.337 3.973 4.350 -0.067 0.000 0.196 18 E C 1.752 178.256 176.600 -0.161 0.000 1.000 18 E CA 2.715 59.069 56.400 -0.077 0.000 0.804 18 E CB 0.041 29.787 29.700 0.077 0.000 0.740 18 E HN -0.423 7.855 8.360 -0.137 0.000 0.454 19 Y N -3.874 116.185 120.300 -0.401 0.000 2.476 19 Y HA 0.007 4.421 4.550 -0.227 0.000 0.283 19 Y C 1.509 177.268 175.900 -0.234 0.000 1.109 19 Y CA 1.634 59.523 58.100 -0.351 0.000 1.246 19 Y CB 0.649 38.758 38.460 -0.584 0.000 1.068 19 Y HN -0.343 7.821 8.280 -0.193 0.000 0.552 20 R N 1.055 121.492 120.500 -0.105 0.000 2.191 20 R HA -0.490 3.823 4.340 -0.046 0.000 0.248 20 R C -1.283 174.988 176.300 -0.048 0.000 1.127 20 R CA 5.726 61.780 56.100 -0.077 0.000 0.943 20 R CB -1.921 28.307 30.300 -0.120 0.000 0.891 20 R HN 0.204 8.368 8.270 -0.178 0.000 0.439 21 P HA 0.055 4.447 4.420 -0.048 0.000 0.242 21 P C 0.018 177.271 177.300 -0.079 0.000 1.197 21 P CA 1.252 64.312 63.100 -0.067 0.000 0.765 21 P CB -0.600 31.055 31.700 -0.075 0.000 0.936 22 K N -0.818 119.525 120.400 -0.094 0.000 2.172 22 K HA -0.088 4.162 4.320 -0.118 0.000 0.203 22 K C 2.454 179.014 176.600 -0.066 0.000 1.040 22 K CA 2.511 58.730 56.287 -0.114 0.000 0.974 22 K CB 0.980 33.350 32.500 -0.216 0.000 0.857 22 K HN -0.156 7.839 8.250 -0.088 0.202 0.464 23 I N -1.268 119.312 120.570 0.017 0.000 2.163 23 I HA -0.418 3.760 4.170 0.013 0.000 0.240 23 I C 1.774 177.932 176.117 0.068 0.000 1.081 23 I CA 3.711 65.082 61.300 0.118 0.000 1.353 23 I CB -0.295 37.876 38.000 0.285 0.000 1.054 23 I HN -0.467 7.760 8.210 0.028 0.000 0.407 24 K N 0.344 120.792 120.400 0.080 0.000 2.103 24 K HA -0.315 4.198 4.320 0.149 -0.103 0.207 24 K C 2.018 178.612 176.600 -0.011 0.000 1.048 24 K CA 2.984 59.311 56.287 0.066 0.000 0.930 24 K CB -0.286 32.228 32.500 0.022 0.000 0.716 24 K HN 0.302 8.589 8.250 0.062 0.000 0.444 25 G N -1.871 106.896 108.800 -0.055 0.000 2.556 25 G HA2 -0.233 3.692 3.960 -0.058 0.000 0.220 25 G HA3 -0.233 3.787 3.960 -0.089 -0.114 0.220 25 G C 0.240 175.076 174.900 -0.106 0.000 1.156 25 G CA 1.924 46.977 45.100 -0.078 0.000 0.766 25 G HN 0.279 8.405 8.290 -0.048 0.135 0.583 26 E N -2.165 117.913 120.200 -0.204 0.000 2.415 26 E HA -0.028 4.226 4.350 -0.161 0.000 0.197 26 E C 0.586 177.017 176.600 -0.281 0.000 1.007 26 E CA 0.484 56.715 56.400 -0.281 0.000 0.890 26 E CB 1.340 30.799 29.700 -0.401 0.000 0.891 26 E HN -0.590 7.517 8.360 -0.240 0.109 0.496 27 H N 0.780 119.851 119.070 0.001 0.000 2.421 27 H HA 0.432 4.990 4.556 0.004 0.000 0.241 27 H C -1.101 174.225 175.328 -0.003 0.000 1.428 27 H CA -3.310 52.739 56.048 0.003 0.000 1.136 27 H CB -0.454 29.313 29.762 0.009 0.000 1.612 27 H HN 0.093 7.987 8.280 -0.210 0.260 0.537 28 P HA 0.162 4.603 4.420 0.035 0.000 0.249 28 P C -0.639 176.684 177.300 0.039 0.000 1.593 28 P CA 0.499 63.621 63.100 0.037 0.000 0.896 28 P CB -0.417 31.290 31.700 0.012 0.000 1.581 29 G N -0.748 108.088 108.800 0.059 0.000 2.797 29 G HA2 0.152 4.128 3.960 0.028 0.000 0.209 29 G HA3 0.152 4.140 3.960 0.046 0.000 0.209 29 G C -0.537 174.380 174.900 0.030 0.000 1.080 29 G CA -0.147 44.978 45.100 0.041 0.000 0.897 29 G HN 0.191 8.370 8.290 0.093 0.167 0.641 30 L N -0.510 120.737 121.223 0.040 0.000 2.488 30 L HA 0.282 4.618 4.340 -0.006 0.000 0.249 30 L C -1.180 175.695 176.870 0.008 0.000 1.151 30 L CA -0.083 54.763 54.840 0.010 0.000 0.806 30 L CB 1.115 43.170 42.059 -0.006 0.000 1.261 30 L HN -0.685 7.480 8.230 0.076 0.111 0.484 31 S N -1.582 114.117 115.700 -0.003 0.000 2.759 31 S HA 0.267 4.735 4.470 -0.003 0.000 0.310 31 S C -0.352 174.243 174.600 -0.008 0.000 1.123 31 S CA -0.968 57.229 58.200 -0.005 0.000 0.959 31 S CB 2.252 65.449 63.200 -0.006 0.000 1.172 31 S HN -0.226 8.078 8.310 -0.010 0.000 0.539 32 I N 0.861 121.422 120.570 -0.014 0.000 3.752 32 I HA 0.057 4.211 4.170 -0.027 0.000 0.313 32 I C -0.875 175.232 176.117 -0.017 0.000 1.304 32 I CA -0.035 61.251 61.300 -0.025 0.000 1.171 32 I CB -0.326 37.653 38.000 -0.035 0.000 1.038 32 I HN 0.009 8.211 8.210 -0.013 0.000 0.427 33 G N -0.611 108.184 108.800 -0.009 0.000 2.739 33 G HA2 0.125 4.086 3.960 0.003 0.000 0.200 33 G HA3 0.125 4.083 3.960 -0.003 0.000 0.200 33 G C -0.236 174.664 174.900 0.001 0.000 1.069 33 G CA 0.659 45.758 45.100 -0.001 0.000 0.768 33 G HN -0.216 7.881 8.290 -0.009 0.188 0.565 34 D N 1.961 122.356 120.400 -0.007 0.000 2.566 34 D HA 0.155 4.788 4.640 -0.012 0.000 0.253 34 D C 1.333 177.625 176.300 -0.014 0.000 0.992 34 D CA 1.985 55.975 54.000 -0.017 0.000 0.940 34 D CB 1.666 42.445 40.800 -0.036 0.000 1.095 34 D HN -0.753 7.494 8.370 -0.010 0.117 0.480 35 V N 0.976 120.883 119.914 -0.012 0.000 2.469 35 V HA -0.435 3.684 4.120 -0.002 0.000 0.251 35 V C 0.877 176.996 176.094 0.040 0.000 1.064 35 V CA 3.163 65.470 62.300 0.012 0.000 1.066 35 V CB -0.426 31.412 31.823 0.025 0.000 0.667 35 V HN -0.050 8.132 8.190 -0.013 0.000 0.461 36 A N -1.715 121.122 122.820 0.029 0.000 1.873 36 A HA -0.310 4.044 4.320 0.057 0.000 0.215 36 A C 1.661 179.313 177.584 0.112 0.000 1.186 36 A CA 3.468 55.540 52.037 0.058 0.000 0.616 36 A CB -0.744 18.269 19.000 0.022 0.000 0.823 36 A HN -0.041 8.154 8.150 0.010 -0.039 0.442 37 K N -1.310 119.127 120.400 0.062 0.000 2.063 37 K HA -0.389 3.963 4.320 0.054 0.000 0.208 37 K C 2.422 179.062 176.600 0.066 0.000 1.048 37 K CA 3.169 59.486 56.287 0.051 0.000 0.928 37 K CB -0.224 32.286 32.500 0.016 0.000 0.713 37 K HN -0.611 7.562 8.250 0.035 0.098 0.442 38 K N -0.089 120.352 120.400 0.067 0.000 1.978 38 K HA -0.289 4.066 4.320 0.059 0.000 0.214 38 K C 2.316 179.017 176.600 0.168 0.000 1.049 38 K CA 2.803 59.141 56.287 0.086 0.000 0.939 38 K CB -0.438 32.104 32.500 0.071 0.000 0.721 38 K HN -0.228 8.042 8.250 0.047 0.008 0.441 39 L N -1.748 119.626 121.223 0.251 0.000 1.990 39 L HA -0.490 4.198 4.340 0.579 0.000 0.213 39 L C 2.020 179.178 176.870 0.480 0.000 1.072 39 L CA 3.091 58.242 54.840 0.518 0.000 0.755 39 L CB -0.464 41.877 42.059 0.469 0.000 0.889 39 L HN -0.068 8.277 8.230 0.192 0.000 0.432 40 G N -3.748 105.241 108.800 0.314 0.000 2.596 40 G HA2 -0.407 3.169 3.960 -0.640 0.000 0.223 40 G HA3 -0.407 3.592 3.960 -0.033 -0.059 0.223 40 G C 0.376 175.137 174.900 -0.232 0.000 1.120 40 G CA 2.254 47.266 45.100 -0.148 0.000 0.752 40 G HN 0.309 8.712 8.290 0.366 0.107 0.596 41 E N -0.002 120.169 120.200 -0.048 0.000 2.110 41 E HA 0.122 4.416 4.350 -0.093 0.000 0.193 41 E C 2.255 178.833 176.600 -0.037 0.000 0.950 41 E CA 1.204 57.573 56.400 -0.051 0.000 0.840 41 E CB 0.536 30.226 29.700 -0.016 0.000 0.809 41 E HN -0.669 7.554 8.360 0.041 0.160 0.465 42 M N -0.097 119.532 119.600 0.049 0.000 2.143 42 M HA -0.459 4.021 4.480 0.001 0.000 0.258 42 M C 1.159 177.364 176.300 -0.159 0.000 1.071 42 M CA 4.124 59.445 55.300 0.035 0.000 1.088 42 M CB -0.017 32.713 32.600 0.216 0.000 1.360 42 M HN 0.027 8.380 8.290 0.105 0.000 0.404 43 W N -2.455 118.581 121.300 -0.440 0.000 2.358 43 W HA -0.379 3.525 4.660 -1.260 0.000 0.303 43 W C 1.795 178.054 176.519 -0.433 0.000 1.208 43 W CA 2.746 59.650 57.345 -0.735 0.000 1.274 43 W CB 0.103 29.205 29.460 -0.597 0.000 1.138 43 W HN 0.084 8.280 8.180 0.068 0.025 0.515 44 N N -0.697 117.780 118.700 -0.372 0.000 2.058 44 N HA -0.286 4.188 4.740 -0.444 0.000 0.191 44 N C 1.301 176.601 175.510 -0.350 0.000 1.037 44 N CA 2.730 55.569 53.050 -0.353 0.000 0.848 44 N CB -0.185 38.197 38.487 -0.176 0.000 1.021 44 N HN -0.436 7.719 8.380 -0.188 0.112 0.422 45 N N -1.238 117.306 118.700 -0.259 0.000 2.758 45 N HA 0.102 4.731 4.740 -0.184 0.000 0.293 45 N C -0.865 174.520 175.510 -0.209 0.000 1.273 45 N CA -0.495 52.441 53.050 -0.191 0.000 1.022 45 N CB 0.108 38.527 38.487 -0.114 0.000 1.334 45 N HN -0.627 7.622 8.380 -0.218 0.000 0.519 46 T N 0.237 114.584 114.554 -0.344 0.000 2.990 46 T HA -0.000 4.230 4.350 -0.196 0.002 0.296 46 T C -0.623 173.949 174.700 -0.213 0.000 1.189 46 T CA -1.029 60.879 62.100 -0.319 0.000 0.938 46 T CB 1.225 69.715 68.868 -0.631 0.000 1.994 46 T HN -0.901 6.972 8.240 -0.469 0.085 0.584 47 A N 0.031 122.759 122.820 -0.153 0.000 2.366 47 A HA 0.318 4.594 4.320 -0.075 0.000 0.322 47 A C 0.172 177.673 177.584 -0.137 0.000 1.397 47 A CA -1.132 50.856 52.037 -0.081 0.000 0.984 47 A CB -0.117 18.890 19.000 0.011 0.000 1.149 47 A HN 0.249 8.314 8.150 -0.142 0.000 0.540 48 A N 4.516 127.243 122.820 -0.156 0.000 2.093 48 A HA -0.382 3.791 4.320 -0.245 0.000 0.222 48 A C 0.922 178.442 177.584 -0.107 0.000 1.162 48 A CA 2.751 54.689 52.037 -0.165 0.000 0.655 48 A CB -0.446 18.478 19.000 -0.126 0.000 0.805 48 A HN 0.590 8.658 8.150 -0.137 0.000 0.461 49 D N -5.048 115.311 120.400 -0.069 0.000 2.360 49 D HA -0.019 4.787 4.640 -0.039 -0.190 0.210 49 D C 0.491 176.770 176.300 -0.035 0.000 1.047 49 D CA 0.599 54.574 54.000 -0.041 0.000 0.854 49 D CB 0.245 41.028 40.800 -0.028 0.000 0.936 49 D HN -0.047 8.219 8.370 -0.063 0.065 0.514 50 D N -0.325 120.057 120.400 -0.031 0.000 2.366 50 D HA 0.031 4.625 4.640 -0.077 0.000 0.205 50 D C 1.138 177.462 176.300 0.041 0.000 1.022 50 D CA 1.125 55.117 54.000 -0.014 0.000 0.868 50 D CB 1.081 41.949 40.800 0.113 0.000 0.953 50 D HN 0.036 8.171 8.370 -0.048 0.206 0.514 51 K N -0.501 119.913 120.400 0.024 0.000 2.025 51 K HA -0.313 4.249 4.320 0.404 0.000 0.207 51 K C 2.070 178.780 176.600 0.183 0.000 1.049 51 K CA 3.611 59.966 56.287 0.115 0.000 0.933 51 K CB -0.298 32.112 32.500 -0.149 0.000 0.714 51 K HN -0.722 7.336 8.250 -0.065 0.153 0.438 52 Q N -1.876 117.959 119.800 0.058 0.000 2.084 52 Q HA -0.319 4.061 4.340 0.066 0.000 0.215 52 Q C -0.339 175.693 176.000 0.053 0.000 1.020 52 Q CA 5.151 60.983 55.803 0.048 0.000 0.887 52 Q CB -2.634 26.108 28.738 0.006 0.000 0.975 52 Q HN 0.093 8.368 8.270 0.008 0.000 0.413 53 P HA -0.198 4.216 4.420 -0.009 0.000 0.213 53 P C 1.586 178.918 177.300 0.054 0.000 1.170 53 P CA 2.855 65.926 63.100 -0.050 0.000 0.898 53 P CB -0.451 31.138 31.700 -0.184 0.000 0.787 54 Y N -1.784 118.636 120.300 0.201 0.000 2.102 54 Y HA -0.505 4.159 4.550 0.190 0.000 0.280 54 Y C 2.682 178.698 175.900 0.194 0.000 1.178 54 Y CA 2.955 61.200 58.100 0.241 0.000 1.146 54 Y CB -1.124 37.605 38.460 0.448 0.000 0.968 54 Y HN -0.823 7.342 8.280 -0.192 0.000 0.504 55 E N -1.804 118.623 120.200 0.378 0.000 2.012 55 E HA -0.467 4.040 4.350 0.262 0.000 0.197 55 E C 2.530 179.225 176.600 0.158 0.000 1.007 55 E CA 3.406 59.956 56.400 0.251 0.000 0.816 55 E CB -0.566 29.260 29.700 0.210 0.000 0.762 55 E HN 0.296 8.798 8.360 0.413 0.107 0.451 56 K N -1.683 118.789 120.400 0.121 0.000 2.228 56 K HA -0.371 3.993 4.320 0.072 0.000 0.205 56 K C 2.745 179.392 176.600 0.079 0.000 1.045 56 K CA 3.092 59.428 56.287 0.081 0.000 0.931 56 K CB -0.241 32.294 32.500 0.058 0.000 0.727 56 K HN -0.166 8.157 8.250 0.120 0.000 0.458 57 K N -0.890 119.571 120.400 0.102 0.000 2.017 57 K HA -0.172 4.186 4.320 0.063 0.000 0.207 57 K C 1.651 178.293 176.600 0.070 0.000 1.035 57 K CA 2.539 58.878 56.287 0.086 0.000 0.947 57 K CB 0.007 32.576 32.500 0.115 0.000 0.749 57 K HN -0.563 7.629 8.250 0.134 0.138 0.443 58 A N -1.090 121.784 122.820 0.089 0.000 1.927 58 A HA -0.341 3.977 4.320 -0.002 0.000 0.220 58 A C 2.006 179.607 177.584 0.029 0.000 1.185 58 A CA 3.021 55.081 52.037 0.040 0.000 0.639 58 A CB -0.916 18.118 19.000 0.055 0.000 0.820 58 A HN -0.052 8.181 8.150 0.138 0.000 0.451 59 A N -2.010 120.845 122.820 0.058 0.000 1.865 59 A HA -0.506 3.842 4.320 0.045 0.000 0.217 59 A C 1.408 179.016 177.584 0.040 0.000 1.191 59 A CA 3.418 55.486 52.037 0.051 0.000 0.623 59 A CB -0.949 18.090 19.000 0.065 0.000 0.826 59 A HN 0.490 8.682 8.150 0.085 0.008 0.444 60 K N -1.161 119.263 120.400 0.041 0.000 2.020 60 K HA -0.296 4.046 4.320 0.036 0.000 0.212 60 K C 2.442 179.060 176.600 0.029 0.000 1.050 60 K CA 3.003 59.311 56.287 0.034 0.000 0.929 60 K CB -0.196 32.324 32.500 0.033 0.000 0.714 60 K HN -0.770 7.509 8.250 0.048 0.000 0.443 61 L N -2.875 118.358 121.223 0.017 0.000 2.017 61 L HA -0.404 3.945 4.340 0.015 0.000 0.208 61 L C 2.110 178.990 176.870 0.016 0.000 1.073 61 L CA 3.081 57.924 54.840 0.004 0.000 0.745 61 L CB -0.327 41.714 42.059 -0.030 0.000 0.894 61 L HN -0.356 7.884 8.230 0.017 0.000 0.432 62 K N -2.290 118.105 120.400 -0.008 0.000 2.148 62 K HA -0.354 3.935 4.320 -0.052 0.000 0.204 62 K C 1.911 178.569 176.600 0.097 0.000 1.050 62 K CA 3.024 59.306 56.287 -0.009 0.000 0.942 62 K CB -0.571 31.891 32.500 -0.063 0.000 0.724 62 K HN 0.117 8.358 8.250 -0.016 0.000 0.446 63 E N 1.720 121.962 120.200 0.070 0.000 2.023 63 E HA -0.375 4.024 4.350 0.081 0.000 0.196 63 E C 1.880 178.533 176.600 0.088 0.000 1.003 63 E CA 2.967 59.412 56.400 0.075 0.000 0.809 63 E CB -0.381 29.350 29.700 0.051 0.000 0.755 63 E HN 0.028 8.400 8.360 0.046 0.016 0.449 64 K N -1.325 119.120 120.400 0.075 0.000 2.034 64 K HA -0.425 3.920 4.320 0.042 0.000 0.214 64 K C 1.862 178.512 176.600 0.084 0.000 1.051 64 K CA 3.360 59.685 56.287 0.063 0.000 0.931 64 K CB -0.168 32.362 32.500 0.050 0.000 0.715 64 K HN -0.675 7.613 8.250 0.062 0.000 0.446 65 Y N -0.404 119.886 120.300 -0.017 0.000 1.956 65 Y HA -0.599 3.935 4.550 -0.027 0.000 0.258 65 Y C 1.721 177.618 175.900 -0.006 0.000 1.152 65 Y CA 3.412 61.500 58.100 -0.020 0.000 1.093 65 Y CB -0.162 38.280 38.460 -0.031 0.000 0.945 65 Y HN -0.584 7.818 8.280 0.205 0.000 0.488 66 E N -3.629 116.715 120.200 0.240 0.000 2.208 66 E HA -0.520 3.844 4.350 0.024 0.000 0.202 66 E C 2.700 179.282 176.600 -0.029 0.000 1.014 66 E CA 3.018 59.470 56.400 0.087 0.000 0.819 66 E CB -0.575 29.218 29.700 0.155 0.000 0.735 66 E HN -0.044 8.602 8.360 0.476 0.000 0.469 67 K N -1.621 118.772 120.400 -0.011 0.000 2.044 67 K HA -0.121 4.193 4.320 -0.010 0.000 0.204 67 K C 2.111 178.685 176.600 -0.043 0.000 1.045 67 K CA 2.269 58.546 56.287 -0.016 0.000 0.951 67 K CB -0.154 32.349 32.500 0.006 0.000 0.738 67 K HN -0.620 7.505 8.250 0.024 0.140 0.443 68 D N -0.288 120.074 120.400 -0.062 0.000 2.218 68 D HA -0.212 4.413 4.640 -0.025 0.000 0.204 68 D C 2.425 178.669 176.300 -0.092 0.000 0.976 68 D CA 3.012 56.972 54.000 -0.065 0.000 0.853 68 D CB 0.134 40.888 40.800 -0.077 0.000 0.939 68 D HN -0.224 8.114 8.370 -0.053 0.000 0.481 69 I N -1.194 119.253 120.570 -0.205 0.000 2.277 69 I HA -0.320 3.755 4.170 -0.158 0.000 0.243 69 I C 1.217 177.292 176.117 -0.070 0.000 1.094 69 I CA 1.767 62.934 61.300 -0.223 0.000 1.393 69 I CB -0.544 37.122 38.000 -0.557 0.000 1.078 69 I HN 0.208 8.233 8.210 -0.254 0.032 0.417 70 A N -1.090 121.687 122.820 -0.072 0.000 1.978 70 A HA -0.312 3.993 4.320 -0.024 0.000 0.220 70 A C 1.841 179.420 177.584 -0.008 0.000 1.170 70 A CA 3.156 55.176 52.037 -0.028 0.000 0.636 70 A CB -0.866 18.122 19.000 -0.020 0.000 0.810 70 A HN -0.512 7.575 8.150 -0.106 0.000 0.448 71 A N -3.680 119.142 122.820 0.004 0.000 2.119 71 A HA -0.037 4.286 4.320 0.005 0.000 0.216 71 A C 0.633 178.253 177.584 0.060 0.000 1.152 71 A CA 1.869 53.919 52.037 0.023 0.000 0.708 71 A CB -0.264 18.751 19.000 0.025 0.000 0.805 71 A HN -0.122 7.904 8.150 -0.011 0.118 0.460 72 Y N -2.377 117.884 120.300 -0.065 0.000 2.462 72 Y HA 0.068 4.591 4.550 -0.045 0.000 0.261 72 Y C -0.098 175.772 175.900 -0.049 0.000 1.146 72 Y CA 1.251 59.316 58.100 -0.057 0.000 1.283 72 Y CB 1.494 39.910 38.460 -0.073 0.000 1.090 72 Y HN -0.535 7.624 8.280 0.120 0.194 0.526 73 R N -0.286 120.194 120.500 -0.033 0.000 2.102 73 R HA -0.069 4.209 4.340 -0.102 0.000 0.208 73 R C 0.964 177.214 176.300 -0.083 0.000 1.131 73 R CA 0.722 56.782 56.100 -0.065 0.000 1.054 73 R CB 0.766 31.057 30.300 -0.015 0.000 0.954 73 R HN -0.666 7.441 8.270 0.013 0.171 0.465 74 A N -0.964 121.823 122.820 -0.055 0.000 1.985 74 A HA -0.270 4.027 4.320 -0.038 0.000 0.223 74 A C -0.332 177.211 177.584 -0.068 0.000 1.189 74 A CA 2.494 54.502 52.037 -0.048 0.000 0.658 74 A CB -0.141 18.840 19.000 -0.033 0.000 0.820 74 A HN -0.257 7.871 8.150 -0.036 0.000 0.464 75 K N -4.153 116.184 120.400 -0.104 0.000 2.279 75 K HA 0.166 4.432 4.320 -0.091 0.000 0.238 75 K C -0.850 175.635 176.600 -0.191 0.000 1.084 75 K CA -1.862 54.353 56.287 -0.121 0.000 0.885 75 K CB 2.223 34.660 32.500 -0.105 0.000 1.319 75 K HN -0.643 7.499 8.250 -0.121 0.035 0.494 76 G N -2.484 106.214 108.800 -0.171 0.000 2.697 76 G HA2 -0.262 3.577 3.960 -0.201 0.000 0.200 76 G HA3 -0.262 3.547 3.960 -0.250 0.000 0.200 76 G C 0.061 174.893 174.900 -0.114 0.000 1.106 76 G CA 0.730 45.715 45.100 -0.192 0.000 0.748 76 G HN 0.324 8.538 8.290 -0.126 0.000 0.503 77 K N 0.362 120.706 120.400 -0.093 0.000 2.273 77 K HA 0.282 4.569 4.320 -0.055 0.000 0.206 77 K C -0.801 175.770 176.600 -0.047 0.000 1.072 77 K CA 0.618 56.868 56.287 -0.061 0.000 0.953 77 K CB -0.376 32.093 32.500 -0.053 0.000 1.043 77 K HN 0.322 8.445 8.250 -0.103 0.065 0.477 78 P HA -0.100 4.302 4.420 -0.030 0.000 0.219 78 P C -0.394 176.887 177.300 -0.033 0.000 1.150 78 P CA 0.851 63.929 63.100 -0.035 0.000 0.814 78 P CB 0.106 31.786 31.700 -0.033 0.000 0.787 79 D N -2.676 117.699 120.400 -0.041 0.000 2.764 79 D HA -0.360 4.255 4.640 -0.042 0.000 0.225 79 D C -0.986 175.298 176.300 -0.027 0.000 1.190 79 D CA 1.141 55.119 54.000 -0.038 0.000 0.612 79 D CB -0.822 39.955 40.800 -0.038 0.000 1.024 79 D HN -0.029 8.274 8.370 -0.050 0.037 0.411 80 A N -2.187 120.618 122.820 -0.025 0.000 2.897 80 A HA 0.086 4.396 4.320 -0.017 0.000 0.230 80 A C -1.611 175.963 177.584 -0.017 0.000 0.896 80 A CA -0.225 51.801 52.037 -0.019 0.000 1.114 80 A CB 0.201 19.191 19.000 -0.016 0.000 1.230 80 A HN -0.330 7.771 8.150 -0.027 0.033 0.481 81 A N 0.000 122.808 122.820 -0.019 0.000 2.254 81 A HA 0.000 4.309 4.320 -0.018 0.000 0.244 81 A CA 0.000 52.027 52.037 -0.017 0.000 0.836 81 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 81 A HN 0.000 8.137 8.150 -0.022 0.000 0.486