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 1fes_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEIKHYQFN VVMTCSGCSG AVNKVLTKLE PDVSKIDISL EKQLVDVYTT DATA SEQUENCE LPYDFILEKI KKTGKEVRSG KQL 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 M HA 0.000 4.481 4.480 0.001 0.000 0.000 1 M C 0.000 176.302 176.300 0.003 0.000 0.000 1 M CA 0.000 55.301 55.300 0.002 0.000 0.000 1 M CB 0.000 32.600 32.600 0.001 0.000 0.000 2 A N 2.871 125.694 122.820 0.005 0.000 2.444 2 A HA 0.031 4.351 4.320 -0.000 0.000 0.273 2 A C -0.874 176.717 177.584 0.013 0.000 1.136 2 A CA 0.403 52.444 52.037 0.007 0.000 0.799 2 A CB 0.006 19.013 19.000 0.013 0.000 1.081 2 A HN 0.012 8.165 8.150 0.006 0.000 0.509 3 E N 2.800 123.007 120.200 0.012 0.000 2.586 3 E HA 0.155 4.520 4.350 0.025 0.000 0.232 3 E C -0.074 176.545 176.600 0.031 0.000 0.854 3 E CA -2.124 54.289 56.400 0.021 0.000 0.938 3 E CB 2.807 32.517 29.700 0.017 0.000 1.518 3 E HN -0.008 8.354 8.360 0.003 0.000 0.400 4 I N 1.322 121.920 120.570 0.047 0.000 3.197 4 I HA -0.388 3.915 4.170 0.095 -0.076 0.293 4 I C -0.177 175.963 176.117 0.038 0.000 1.227 4 I CA 1.462 62.807 61.300 0.074 0.000 1.369 4 I CB -1.264 36.792 38.000 0.094 0.000 1.441 4 I HN 0.300 8.536 8.210 0.044 0.000 0.539 5 K N 9.127 129.504 120.400 -0.038 0.000 2.118 5 K HA 0.010 4.218 4.320 -0.187 0.000 0.240 5 K C -1.319 175.172 176.600 -0.181 0.000 1.035 5 K CA -0.642 55.498 56.287 -0.244 0.000 0.899 5 K CB 0.951 33.027 32.500 -0.707 0.000 1.085 5 K HN 0.259 8.387 8.250 0.012 0.129 0.498 6 H N 1.065 119.867 119.070 -0.447 0.000 2.786 6 H HA 0.366 4.669 4.556 -0.652 -0.138 0.284 6 H C -1.055 173.932 175.328 -0.569 0.000 1.104 6 H CA -2.298 53.432 56.048 -0.530 0.000 1.339 6 H CB -0.203 29.340 29.762 -0.364 0.000 1.427 6 H HN 0.111 8.150 8.280 -0.402 0.000 0.497 7 Y N 5.990 126.246 120.300 -0.073 0.000 2.316 7 Y HA 0.340 4.821 4.550 -0.326 -0.127 0.324 7 Y C -0.990 174.764 175.900 -0.243 0.000 1.267 7 Y CA -0.259 57.721 58.100 -0.199 0.000 1.311 7 Y CB 1.882 40.365 38.460 0.039 0.000 1.267 7 Y HN 1.081 9.247 8.280 -0.015 0.105 0.516 8 Q N 0.289 119.869 119.800 -0.366 0.000 2.289 8 Q HA 0.872 5.424 4.340 0.023 -0.198 0.270 8 Q C -1.920 173.796 176.000 -0.474 0.000 1.038 8 Q CA -1.168 54.498 55.803 -0.228 0.000 0.812 8 Q CB 4.271 32.926 28.738 -0.139 0.000 1.300 8 Q HN 0.885 8.842 8.270 -0.521 0.000 0.427 9 F N 3.514 123.523 119.950 0.097 0.000 2.551 9 F HA 0.433 5.116 4.527 0.080 -0.108 0.316 9 F C -1.207 174.623 175.800 0.049 0.000 1.089 9 F CA -2.163 55.879 58.000 0.070 0.000 0.915 9 F CB 3.697 42.723 39.000 0.043 0.000 1.186 9 F HN 1.146 9.633 8.300 0.312 0.000 0.456 10 N N 3.514 122.336 118.700 0.203 0.000 2.482 10 N HA 0.190 5.168 4.740 0.116 -0.169 0.242 10 N C -1.975 173.608 175.510 0.122 0.000 1.100 10 N CA 0.426 53.554 53.050 0.130 0.000 0.946 10 N CB 1.018 39.556 38.487 0.085 0.000 1.227 10 N HN 0.664 9.049 8.380 0.203 0.116 0.508 11 V N 6.958 126.934 119.914 0.104 0.000 2.417 11 V HA 0.476 4.785 4.120 0.045 -0.162 0.291 11 V C -1.448 174.669 176.094 0.038 0.000 1.024 11 V CA -2.958 59.377 62.300 0.058 0.000 0.861 11 V CB 3.088 34.935 31.823 0.041 0.000 0.985 11 V HN 0.612 8.865 8.190 0.105 0.000 0.436 12 V N 10.088 130.014 119.914 0.021 0.000 2.381 12 V HA -0.137 4.120 4.120 0.023 -0.123 0.257 12 V C -0.843 175.257 176.094 0.011 0.000 1.057 12 V CA 0.672 62.982 62.300 0.017 0.000 1.013 12 V CB -1.869 29.961 31.823 0.011 0.000 1.069 12 V HN 0.460 8.545 8.190 0.013 0.114 0.484 13 M N 8.196 127.806 119.600 0.017 0.000 2.098 13 M HA -0.102 4.383 4.480 0.009 0.000 0.262 13 M C 0.669 176.975 176.300 0.009 0.000 1.072 13 M CA 1.356 56.664 55.300 0.014 0.000 1.133 13 M CB 0.982 33.594 32.600 0.021 0.000 1.344 13 M HN 0.312 8.840 8.290 0.023 -0.224 0.414 14 T N 2.316 116.877 114.554 0.011 0.000 3.110 14 T HA -0.357 3.999 4.350 0.011 0.000 0.445 14 T C -0.255 174.450 174.700 0.008 0.000 0.772 14 T CA 1.147 63.253 62.100 0.009 0.000 2.271 14 T CB -1.435 67.436 68.868 0.006 0.000 1.657 14 T HN 0.086 8.729 8.240 0.015 -0.394 0.594 15 C N 1.582 120.888 119.300 0.010 0.000 0.168 15 C HA -0.421 4.045 4.460 0.011 0.000 0.017 15 C C 0.838 175.832 174.990 0.008 0.000 0.171 15 C CA 0.885 59.908 59.018 0.009 0.000 0.499 15 C CB -0.301 27.443 27.740 0.007 0.000 3.212 15 C HN 0.025 8.262 8.230 0.013 0.000 1.118 16 S N -1.582 114.122 115.700 0.007 0.000 1.577 16 S HA -0.366 4.107 4.470 0.004 0.000 0.240 16 S C 0.711 175.315 174.600 0.005 0.000 0.755 16 S CA 2.713 60.916 58.200 0.005 0.000 1.398 16 S CB -1.469 61.733 63.200 0.002 0.000 1.552 16 S HN 0.487 8.801 8.310 0.007 0.000 0.510 17 G N 0.251 109.054 108.800 0.006 0.000 2.514 17 G HA2 -0.228 3.733 3.960 0.002 0.000 0.217 17 G HA3 -0.228 3.735 3.960 0.006 0.000 0.217 17 G C -0.499 174.406 174.900 0.008 0.000 1.198 17 G CA 0.906 46.009 45.100 0.005 0.000 0.780 17 G HN 0.335 8.557 8.290 0.006 0.071 0.565 18 C N -1.409 117.898 119.300 0.013 0.000 3.200 18 C HA -0.425 4.047 4.460 0.020 0.000 0.263 18 C C 0.513 175.513 174.990 0.016 0.000 1.345 18 C CA -0.060 58.967 59.018 0.016 0.000 2.274 18 C CB -0.705 27.043 27.740 0.013 0.000 1.459 18 C HN 0.108 8.346 8.230 0.014 0.000 0.501 19 S N -3.132 112.580 115.700 0.020 0.000 2.298 19 S HA -0.444 4.042 4.470 0.026 0.000 0.240 19 S C -0.379 174.230 174.600 0.014 0.000 1.197 19 S CA 1.551 59.764 58.200 0.021 0.000 1.575 19 S CB -0.730 62.485 63.200 0.025 0.000 2.016 19 S HN 0.183 8.507 8.310 0.023 0.000 0.604 20 G N 0.023 108.828 108.800 0.009 0.000 2.484 20 G HA2 -0.169 3.794 3.960 0.004 0.000 0.235 20 G HA3 -0.169 3.793 3.960 0.002 0.000 0.235 20 G C -0.202 174.697 174.900 -0.002 0.000 1.282 20 G CA 0.264 45.366 45.100 0.004 0.000 0.857 20 G HN -0.438 7.673 8.290 0.009 0.185 0.571 21 A N 3.618 126.435 122.820 -0.006 0.000 1.344 21 A HA -0.442 3.869 4.320 -0.015 0.000 0.222 21 A C 1.713 179.288 177.584 -0.016 0.000 0.364 21 A CA 2.108 54.136 52.037 -0.014 0.000 1.096 21 A CB -1.510 17.479 19.000 -0.019 0.000 1.468 21 A HN 0.282 8.430 8.150 -0.004 0.000 0.722 22 V N 0.332 120.238 119.914 -0.014 0.000 2.332 22 V HA -0.521 3.578 4.120 -0.034 0.000 0.248 22 V C 1.807 177.902 176.094 0.002 0.000 1.055 22 V CA 4.853 67.144 62.300 -0.015 0.000 1.038 22 V CB -0.079 31.741 31.823 -0.005 0.000 0.651 22 V HN -0.066 8.042 8.190 -0.010 0.076 0.450 23 N N -1.122 117.585 118.700 0.012 0.000 2.080 23 N HA -0.299 4.461 4.740 0.033 0.000 0.189 23 N C 1.826 177.346 175.510 0.016 0.000 1.036 23 N CA 3.195 56.258 53.050 0.022 0.000 0.846 23 N CB 0.200 38.701 38.487 0.023 0.000 1.015 23 N HN 0.208 8.495 8.380 0.010 0.099 0.423 24 K N 0.243 120.647 120.400 0.007 0.000 2.034 24 K HA -0.402 3.923 4.320 0.008 0.000 0.214 24 K C 2.432 179.033 176.600 0.001 0.000 1.051 24 K CA 3.207 59.496 56.287 0.004 0.000 0.931 24 K CB -0.211 32.288 32.500 -0.002 0.000 0.715 24 K HN -0.325 7.928 8.250 0.004 0.000 0.446 25 V N -1.640 118.268 119.914 -0.009 0.000 2.720 25 V HA -0.304 3.805 4.120 -0.018 0.000 0.256 25 V C 0.347 176.440 176.094 -0.001 0.000 1.082 25 V CA 2.387 64.676 62.300 -0.019 0.000 1.101 25 V CB -0.530 31.267 31.823 -0.044 0.000 0.693 25 V HN 0.109 8.291 8.190 -0.014 0.000 0.479 26 L N -5.576 115.656 121.223 0.015 0.000 2.341 26 L HA 0.070 4.441 4.340 0.052 0.000 0.214 26 L C 2.162 179.060 176.870 0.047 0.000 1.115 26 L CA 1.517 56.382 54.840 0.042 0.000 0.820 26 L CB -0.285 41.807 42.059 0.056 0.000 0.944 26 L HN -0.316 7.770 8.230 0.012 0.152 0.452 27 T N 0.094 114.669 114.554 0.034 0.000 2.699 27 T HA -0.360 4.012 4.350 0.036 0.000 0.268 27 T C 1.910 176.632 174.700 0.037 0.000 1.036 27 T CA 3.900 66.019 62.100 0.033 0.000 1.147 27 T CB -0.987 67.894 68.868 0.022 0.000 0.862 27 T HN 0.014 8.147 8.240 0.025 0.122 0.446 28 K N 1.835 122.258 120.400 0.038 0.000 2.173 28 K HA -0.230 4.111 4.320 0.036 0.000 0.207 28 K C 0.649 177.286 176.600 0.061 0.000 1.046 28 K CA 2.562 58.876 56.287 0.045 0.000 0.929 28 K CB 0.022 32.547 32.500 0.043 0.000 0.720 28 K HN -0.228 8.032 8.250 0.030 0.009 0.453 29 L N -7.523 113.745 121.223 0.074 0.000 3.288 29 L HA 0.383 4.763 4.340 0.066 0.000 0.293 29 L C 0.510 177.422 176.870 0.069 0.000 1.294 29 L CA -1.251 53.638 54.840 0.081 0.000 1.006 29 L CB -1.125 41.008 42.059 0.123 0.000 1.407 29 L HN -0.162 7.959 8.230 0.072 0.152 0.592 30 E N 3.352 123.585 120.200 0.056 0.000 2.095 30 E HA -0.307 4.077 4.350 0.056 0.000 0.212 30 E C -0.733 175.894 176.600 0.045 0.000 1.044 30 E CA 5.341 61.770 56.400 0.049 0.000 0.857 30 E CB -2.547 27.175 29.700 0.037 0.000 0.764 30 E HN 0.360 8.636 8.360 0.051 0.115 0.462 31 P HA -0.086 4.351 4.420 0.027 0.000 0.228 31 P C -0.453 176.867 177.300 0.032 0.000 1.151 31 P CA 1.661 64.778 63.100 0.030 0.000 0.770 31 P CB -0.563 31.150 31.700 0.022 0.000 0.786 32 D N -2.296 118.129 120.400 0.041 0.000 2.398 32 D HA 0.213 4.873 4.640 0.033 0.000 0.210 32 D C -1.511 174.833 176.300 0.073 0.000 1.094 32 D CA 0.457 54.483 54.000 0.043 0.000 0.839 32 D CB 2.332 43.147 40.800 0.025 0.000 0.963 32 D HN 0.124 8.331 8.370 0.049 0.193 0.506 33 V N -0.322 119.642 119.914 0.083 0.000 2.604 33 V HA 0.115 4.318 4.120 0.139 0.000 0.305 33 V C -1.438 174.714 176.094 0.096 0.000 1.043 33 V CA -0.889 61.478 62.300 0.112 0.000 0.888 33 V CB 2.522 34.415 31.823 0.117 0.000 0.995 33 V HN -0.198 7.848 8.190 0.068 0.184 0.429 34 S N 5.559 121.331 115.700 0.120 0.000 2.371 34 S HA -0.004 4.497 4.470 0.051 0.000 0.219 34 S C 0.070 174.711 174.600 0.069 0.000 1.040 34 S CA 1.692 59.942 58.200 0.083 0.000 0.958 34 S CB 0.897 64.152 63.200 0.091 0.000 0.860 34 S HN 0.773 9.077 8.310 0.167 0.106 0.487 35 K N -3.186 117.297 120.400 0.138 0.000 2.755 35 K HA 0.124 4.498 4.320 0.090 0.000 0.294 35 K C -2.505 174.251 176.600 0.260 0.000 1.060 35 K CA -0.807 55.554 56.287 0.123 0.000 0.845 35 K CB 2.617 35.105 32.500 -0.019 0.000 1.539 35 K HN -0.411 7.976 8.250 0.229 0.000 0.379 36 I N -1.807 118.894 120.570 0.217 0.000 2.892 36 I HA 0.599 5.089 4.170 0.313 -0.132 0.306 36 I C -1.109 175.146 176.117 0.229 0.000 1.078 36 I CA -1.854 59.592 61.300 0.244 0.000 1.032 36 I CB 2.997 41.087 38.000 0.149 0.000 1.229 36 I HN 0.095 8.389 8.210 0.139 0.000 0.435 37 D N 1.783 122.328 120.400 0.242 0.000 2.570 37 D HA 0.282 4.992 4.640 0.118 0.000 0.244 37 D C -1.981 174.402 176.300 0.137 0.000 1.178 37 D CA -1.768 52.333 54.000 0.167 0.000 0.881 37 D CB 4.124 45.035 40.800 0.185 0.000 1.453 37 D HN 0.572 8.985 8.370 0.238 0.100 0.447 38 I N -0.756 119.874 120.570 0.100 0.000 2.607 38 I HA 0.308 4.669 4.170 0.100 -0.131 0.290 38 I C -0.846 175.314 176.117 0.071 0.000 1.129 38 I CA -1.028 60.324 61.300 0.086 0.000 1.042 38 I CB 3.024 41.064 38.000 0.067 0.000 1.242 38 I HN 0.117 8.378 8.210 0.086 0.000 0.421 39 S N 6.584 122.327 115.700 0.071 0.000 2.542 39 S HA 0.412 4.912 4.470 0.050 0.000 0.245 39 S C 0.715 175.345 174.600 0.050 0.000 1.325 39 S CA -1.237 56.998 58.200 0.058 0.000 1.176 39 S CB 0.088 63.326 63.200 0.063 0.000 1.045 39 S HN 0.794 9.046 8.310 0.080 0.106 0.481 40 L N 5.274 126.522 121.223 0.041 0.000 2.034 40 L HA -0.548 3.813 4.340 0.035 0.000 0.217 40 L C 1.834 178.723 176.870 0.032 0.000 1.077 40 L CA 4.553 59.413 54.840 0.034 0.000 0.769 40 L CB -0.029 42.047 42.059 0.027 0.000 0.890 40 L HN 0.430 8.684 8.230 0.040 0.000 0.435 41 E N -1.219 119.000 120.200 0.030 0.000 2.095 41 E HA -0.396 3.968 4.350 0.023 0.000 0.212 41 E C 0.549 177.166 176.600 0.028 0.000 1.044 41 E CA 2.437 58.853 56.400 0.027 0.000 0.857 41 E CB -0.342 29.374 29.700 0.027 0.000 0.764 41 E HN 0.265 8.643 8.360 0.031 0.000 0.462 42 K N -4.396 116.025 120.400 0.034 0.000 2.440 42 K HA 0.143 4.481 4.320 0.030 0.000 0.206 42 K C -1.345 175.280 176.600 0.042 0.000 1.025 42 K CA -0.896 55.411 56.287 0.035 0.000 1.135 42 K CB -0.076 32.445 32.500 0.036 0.000 0.856 42 K HN -0.649 7.625 8.250 0.039 0.000 0.502 43 Q N -3.983 115.843 119.800 0.043 0.000 2.453 43 Q HA -0.456 3.911 4.340 0.045 0.000 0.294 43 Q C -1.385 174.655 176.000 0.067 0.000 1.295 43 Q CA 1.025 56.856 55.803 0.048 0.000 0.853 43 Q CB -2.757 26.005 28.738 0.040 0.000 1.193 43 Q HN 0.051 8.134 8.270 0.038 0.210 0.461 44 L N -3.187 118.081 121.223 0.075 0.000 2.334 44 L HA 0.742 5.329 4.340 0.112 -0.179 0.275 44 L C -1.258 175.684 176.870 0.119 0.000 1.036 44 L CA -1.035 53.865 54.840 0.099 0.000 0.807 44 L CB 2.761 44.873 42.059 0.088 0.000 1.231 44 L HN 0.119 8.290 8.230 0.066 0.099 0.438 45 V N 1.333 121.349 119.914 0.169 0.000 2.638 45 V HA 0.545 4.896 4.120 0.151 -0.141 0.306 45 V C -2.457 173.781 176.094 0.240 0.000 1.052 45 V CA -2.892 59.522 62.300 0.190 0.000 0.885 45 V CB 4.195 36.127 31.823 0.182 0.000 0.999 45 V HN 0.892 9.203 8.190 0.200 0.000 0.424 46 D N 9.091 129.605 120.400 0.189 0.000 2.193 46 D HA 0.656 5.561 4.640 0.154 -0.172 0.249 46 D C -0.928 175.446 176.300 0.123 0.000 1.034 46 D CA -1.138 52.925 54.000 0.105 0.000 0.902 46 D CB 2.397 43.152 40.800 -0.076 0.000 1.182 46 D HN 0.595 8.943 8.370 0.176 0.127 0.436 47 V N 1.152 121.131 119.914 0.110 0.000 2.447 47 V HA 0.210 4.477 4.120 0.246 0.000 0.292 47 V C -1.683 174.481 176.094 0.116 0.000 1.021 47 V CA -0.975 61.464 62.300 0.232 0.000 0.850 47 V CB 1.386 33.463 31.823 0.425 0.000 1.005 47 V HN 0.946 9.078 8.190 0.076 0.104 0.426 48 Y N 7.756 128.168 120.300 0.187 0.000 2.504 48 Y HA 0.719 5.558 4.550 0.126 -0.214 0.339 48 Y C -0.660 175.322 175.900 0.137 0.000 0.974 48 Y CA -1.425 56.746 58.100 0.119 0.000 1.232 48 Y CB 0.614 39.085 38.460 0.018 0.000 1.108 48 Y HN 1.049 9.477 8.280 0.429 0.109 0.509 49 T N 2.982 117.697 114.554 0.268 0.000 2.830 49 T HA 0.294 4.757 4.350 0.188 0.000 0.322 49 T C -0.651 174.179 174.700 0.217 0.000 1.501 49 T CA -0.702 61.540 62.100 0.237 0.000 1.036 49 T CB 1.992 71.020 68.868 0.267 0.000 1.379 49 T HN 0.332 8.700 8.240 0.214 0.000 0.493 50 T N 6.506 121.155 114.554 0.158 0.000 3.054 50 T HA 0.141 4.724 4.350 0.117 -0.163 0.259 50 T C 0.410 175.202 174.700 0.153 0.000 1.092 50 T CA -0.544 61.632 62.100 0.126 0.000 1.121 50 T CB 0.331 69.240 68.868 0.069 0.000 0.912 50 T HN 0.071 8.391 8.240 0.134 0.000 0.489 51 L N 2.463 123.776 121.223 0.151 0.000 2.529 51 L HA -0.110 4.212 4.340 -0.029 0.000 0.287 51 L C -1.819 175.164 176.870 0.188 0.000 1.241 51 L CA -0.567 54.325 54.840 0.085 0.000 0.857 51 L CB -0.717 41.389 42.059 0.079 0.000 1.113 51 L HN -0.750 7.543 8.230 0.155 0.030 0.504 52 P HA -0.017 4.548 4.420 0.242 0.000 0.268 52 P C -0.012 177.369 177.300 0.135 0.000 1.204 52 P CA -0.847 62.355 63.100 0.170 0.000 0.768 52 P CB 0.709 32.481 31.700 0.120 0.000 0.842 53 Y N 5.655 125.855 120.300 -0.168 0.000 2.038 53 Y HA -0.627 3.252 4.550 -1.118 0.000 0.266 53 Y C 0.906 176.718 175.900 -0.146 0.000 1.220 53 Y CA 5.178 63.009 58.100 -0.449 0.000 1.107 53 Y CB -0.127 38.202 38.460 -0.219 0.000 0.932 53 Y HN -0.236 8.196 8.280 0.254 0.000 0.500 54 D N -1.461 118.965 120.400 0.043 0.000 2.133 54 D HA -0.466 4.069 4.640 -0.175 0.000 0.192 54 D C 2.239 178.516 176.300 -0.038 0.000 1.001 54 D CA 3.310 57.285 54.000 -0.041 0.000 0.844 54 D CB -0.712 40.130 40.800 0.070 0.000 0.944 54 D HN -0.087 8.406 8.370 0.205 0.000 0.447 55 F N -0.600 119.293 119.950 -0.095 0.000 2.095 55 F HA -0.350 4.131 4.527 -0.076 0.000 0.298 55 F C 1.799 177.518 175.800 -0.136 0.000 1.104 55 F CA 3.990 61.939 58.000 -0.084 0.000 1.232 55 F CB 0.046 39.028 39.000 -0.031 0.000 0.987 55 F HN -0.114 8.219 8.300 0.255 0.120 0.475 56 I N -1.008 119.560 120.570 -0.003 0.000 2.142 56 I HA -0.538 3.596 4.170 -0.061 0.000 0.240 56 I C 1.515 177.417 176.117 -0.360 0.000 1.078 56 I CA 3.450 64.665 61.300 -0.143 0.000 1.343 56 I CB -0.432 37.505 38.000 -0.105 0.000 1.046 56 I HN -0.776 7.348 8.210 0.014 0.094 0.405 57 L N -0.833 120.128 121.223 -0.437 0.000 1.997 57 L HA -0.601 3.350 4.340 -0.649 0.000 0.216 57 L C 2.277 178.935 176.870 -0.353 0.000 1.074 57 L CA 4.129 58.681 54.840 -0.480 0.000 0.763 57 L CB -0.881 40.916 42.059 -0.437 0.000 0.890 57 L HN 0.289 8.280 8.230 -0.398 0.000 0.434 58 E N -1.089 118.930 120.200 -0.303 0.000 2.086 58 E HA -0.475 3.729 4.350 -0.244 0.000 0.205 58 E C 2.693 179.125 176.600 -0.280 0.000 1.027 58 E CA 3.561 59.786 56.400 -0.293 0.000 0.830 58 E CB -0.501 28.973 29.700 -0.378 0.000 0.751 58 E HN 0.017 8.206 8.360 -0.285 0.000 0.456 59 K N -1.320 118.906 120.400 -0.291 0.000 2.026 59 K HA -0.249 3.947 4.320 -0.207 0.000 0.208 59 K C 2.947 179.424 176.600 -0.204 0.000 1.048 59 K CA 2.743 58.897 56.287 -0.222 0.000 0.929 59 K CB -0.334 32.068 32.500 -0.163 0.000 0.713 59 K HN -0.550 7.429 8.250 -0.309 0.085 0.439 60 I N -0.206 120.202 120.570 -0.270 0.000 2.163 60 I HA -0.592 3.451 4.170 -0.211 0.000 0.243 60 I C 1.809 177.803 176.117 -0.206 0.000 1.085 60 I CA 3.820 64.958 61.300 -0.270 0.000 1.347 60 I CB -0.346 37.391 38.000 -0.440 0.000 1.044 60 I HN 0.251 8.262 8.210 -0.331 0.000 0.408 61 K N 0.952 121.224 120.400 -0.214 0.000 2.034 61 K HA -0.335 3.899 4.320 -0.143 0.000 0.214 61 K C 2.738 179.261 176.600 -0.129 0.000 1.051 61 K CA 3.318 59.509 56.287 -0.161 0.000 0.931 61 K CB -0.559 31.843 32.500 -0.164 0.000 0.715 61 K HN 0.423 8.409 8.250 -0.258 0.109 0.446 62 K N -1.956 118.361 120.400 -0.138 0.000 2.281 62 K HA -0.189 4.071 4.320 -0.099 0.000 0.203 62 K C 1.851 178.399 176.600 -0.087 0.000 1.046 62 K CA 2.455 58.676 56.287 -0.110 0.000 0.938 62 K CB -0.569 31.860 32.500 -0.119 0.000 0.737 62 K HN 0.096 8.067 8.250 -0.167 0.179 0.458 63 T N -4.510 109.990 114.554 -0.090 0.000 2.995 63 T HA -0.114 4.202 4.350 -0.057 0.000 0.269 63 T C 1.533 176.199 174.700 -0.057 0.000 1.091 63 T CA 0.874 62.933 62.100 -0.067 0.000 1.128 63 T CB 0.685 69.513 68.868 -0.067 0.000 0.891 63 T HN -0.263 7.745 8.240 -0.110 0.166 0.492 64 G N 2.415 111.176 108.800 -0.064 0.000 2.176 64 G HA2 -0.383 3.544 3.960 -0.055 0.000 0.253 64 G HA3 -0.383 3.551 3.960 -0.044 0.000 0.253 64 G C -0.491 174.381 174.900 -0.047 0.000 0.979 64 G CA 0.156 45.225 45.100 -0.052 0.000 0.641 64 G HN 0.001 8.081 8.290 -0.079 0.163 0.530 65 K N 1.377 121.747 120.400 -0.051 0.000 2.298 65 K HA -0.010 4.292 4.320 -0.030 0.000 0.280 65 K C 0.020 176.593 176.600 -0.045 0.000 1.032 65 K CA -0.207 56.056 56.287 -0.041 0.000 0.958 65 K CB 0.413 32.892 32.500 -0.036 0.000 0.978 65 K HN -0.492 7.657 8.250 -0.061 0.065 0.472 66 E N 2.018 122.200 120.200 -0.029 0.000 2.436 66 E HA -0.183 4.148 4.350 -0.031 0.000 0.262 66 E C -0.416 176.173 176.600 -0.019 0.000 1.063 66 E CA 0.935 57.321 56.400 -0.024 0.000 0.944 66 E CB 0.933 30.627 29.700 -0.010 0.000 0.950 66 E HN 0.202 8.549 8.360 -0.022 0.000 0.444 67 V N 3.930 123.835 119.914 -0.015 0.000 2.445 67 V HA 0.264 4.548 4.120 0.031 -0.145 0.283 67 V C -0.521 175.594 176.094 0.035 0.000 1.014 67 V CA -0.751 61.554 62.300 0.008 0.000 0.852 67 V CB 1.140 32.941 31.823 -0.037 0.000 1.021 67 V HN 0.299 8.480 8.190 -0.015 0.000 0.435 68 R N 5.346 125.878 120.500 0.053 0.000 2.093 68 R HA -0.142 4.217 4.340 0.033 0.000 0.224 68 R C 0.300 176.638 176.300 0.064 0.000 1.101 68 R CA 1.651 57.780 56.100 0.048 0.000 0.979 68 R CB 0.836 31.162 30.300 0.043 0.000 0.877 68 R HN 0.812 9.120 8.270 0.063 0.000 0.441 69 S N -5.135 110.624 115.700 0.098 0.000 2.636 69 S HA 0.136 4.673 4.470 0.113 0.000 0.266 69 S C -2.251 172.452 174.600 0.171 0.000 1.147 69 S CA 0.029 58.296 58.200 0.111 0.000 0.815 69 S CB 3.282 66.524 63.200 0.069 0.000 1.119 69 S HN -0.846 7.536 8.310 0.119 0.000 0.470 70 G N -1.554 107.332 108.800 0.144 0.000 2.489 70 G HA2 0.439 4.413 3.960 -0.071 0.000 0.291 70 G HA3 0.439 4.342 3.960 -0.082 0.007 0.291 70 G C -2.381 172.516 174.900 -0.006 0.000 1.487 70 G CA 0.637 45.730 45.100 -0.012 0.000 0.795 70 G HN -0.030 8.342 8.290 0.137 0.000 0.513 71 K N -3.490 116.798 120.400 -0.186 0.000 2.499 71 K HA 0.363 4.577 4.320 -0.178 0.000 0.277 71 K C -2.655 173.797 176.600 -0.247 0.000 1.025 71 K CA -1.484 54.692 56.287 -0.185 0.000 0.900 71 K CB 3.225 35.632 32.500 -0.155 0.000 1.494 71 K HN 0.924 8.953 8.250 -0.367 0.000 0.442 72 Q N 0.154 119.795 119.800 -0.265 0.000 2.257 72 Q HA 0.410 4.593 4.340 -0.262 0.000 0.262 72 Q C -1.596 174.202 176.000 -0.336 0.000 0.997 72 Q CA -0.959 54.681 55.803 -0.271 0.000 0.873 72 Q CB 2.516 31.122 28.738 -0.220 0.000 1.312 72 Q HN 0.183 8.281 8.270 -0.288 0.000 0.450 73 L N 0.000 120.961 121.223 -0.437 0.000 2.949 73 L HA 0.000 4.173 4.340 -0.279 0.000 0.249 73 L CA 0.000 54.614 54.840 -0.376 0.000 0.813 73 L CB 0.000 41.727 42.059 -0.553 0.000 0.961 73 L HN 0.000 7.798 8.230 -0.555 0.099 0.502