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 1esx_20_A DATA FIRST_RESID 1 DATA SEQUENCE MEQAPEDQGP QREPYNDWTL ELLEELKNEA VRHFPRIWLH SLGQHIYETY DATA SEQUENCE GDTWTGVEAL IRILQQLLFI HFRIGCRHSR IGIIQQRRTR NGASKS 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 4.498 4.480 0.029 0.000 0.227 1 M C 0.000 176.315 176.300 0.024 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 E N 0.250 120.464 120.200 0.023 0.000 2.407 2 E HA 0.257 4.617 4.350 0.017 0.000 0.279 2 E C -1.832 174.779 176.600 0.018 0.000 1.012 2 E CA -0.396 56.017 56.400 0.021 0.000 0.800 2 E CB 1.651 31.366 29.700 0.026 0.000 1.276 2 E HN 0.111 8.485 8.360 0.023 0.000 0.452 3 Q N 3.230 123.039 119.800 0.015 0.000 3.184 3 Q HA -0.042 4.306 4.340 0.012 0.000 0.288 3 Q C -1.506 174.503 176.000 0.015 0.000 1.412 3 Q CA -0.357 55.453 55.803 0.013 0.000 0.991 3 Q CB -0.973 27.771 28.738 0.010 0.000 1.688 3 Q HN 0.174 8.749 8.270 0.014 -0.296 0.554 4 A N 2.599 125.429 122.820 0.017 0.000 2.604 4 A HA 0.374 4.704 4.320 0.016 0.000 0.295 4 A C -2.079 175.516 177.584 0.018 0.000 1.067 4 A CA -1.813 50.236 52.037 0.019 0.000 0.683 4 A CB 1.016 20.030 19.000 0.024 0.000 1.281 4 A HN -0.128 7.979 8.150 0.017 0.053 0.407 5 P HA -0.165 4.262 4.420 0.012 0.000 0.216 5 P C -0.929 176.382 177.300 0.018 0.000 1.153 5 P CA 2.141 65.250 63.100 0.015 0.000 0.848 5 P CB 0.571 32.279 31.700 0.013 0.000 0.787 6 E N -6.998 113.217 120.200 0.025 0.000 2.447 6 E HA -0.054 4.316 4.350 0.035 0.000 0.244 6 E C -2.384 174.247 176.600 0.051 0.000 1.098 6 E CA -0.346 56.075 56.400 0.035 0.000 1.724 6 E CB 0.787 30.505 29.700 0.029 0.000 3.247 6 E HN -0.167 8.209 8.360 0.026 0.000 1.055 7 D N -2.677 117.750 120.400 0.045 0.000 2.523 7 D HA 0.250 5.050 4.640 0.056 -0.126 0.236 7 D C -1.494 174.828 176.300 0.036 0.000 1.094 7 D CA -1.416 52.613 54.000 0.049 0.000 0.942 7 D CB 2.694 43.527 40.800 0.055 0.000 1.447 7 D HN -0.458 7.934 8.370 0.036 0.000 0.479 8 Q N 1.530 121.350 119.800 0.034 0.000 2.399 8 Q HA 0.139 4.493 4.340 0.023 0.000 0.181 8 Q C -0.686 175.329 176.000 0.025 0.000 0.699 8 Q CA 0.103 55.922 55.803 0.026 0.000 0.910 8 Q CB 3.514 32.266 28.738 0.023 0.000 1.256 8 Q HN 0.090 8.384 8.270 0.039 0.000 0.414 9 G N -0.733 108.084 108.800 0.027 0.000 3.400 9 G HA2 -0.029 3.948 3.960 0.029 0.000 0.111 9 G HA3 -0.029 3.944 3.960 0.021 0.000 0.111 9 G C -2.260 172.653 174.900 0.021 0.000 2.370 9 G CA 1.177 46.292 45.100 0.025 0.000 1.153 9 G HN -0.152 8.156 8.290 0.029 0.000 0.329 10 P HA -0.153 4.273 4.420 0.010 0.000 0.211 10 P C -0.329 176.979 177.300 0.013 0.000 1.179 10 P CA 1.053 64.161 63.100 0.012 0.000 0.910 10 P CB 0.220 31.926 31.700 0.010 0.000 0.785 11 Q N 0.670 120.480 119.800 0.016 0.000 2.281 11 Q HA -0.174 4.176 4.340 0.016 0.000 0.267 11 Q C -1.174 174.844 176.000 0.029 0.000 1.053 11 Q CA 0.890 56.705 55.803 0.020 0.000 0.905 11 Q CB 0.107 28.857 28.738 0.020 0.000 1.195 11 Q HN 0.150 8.429 8.270 0.016 0.000 0.398 12 R N 4.824 125.343 120.500 0.031 0.000 2.523 12 R HA 0.462 4.993 4.340 0.058 -0.157 0.278 12 R C -1.579 174.748 176.300 0.045 0.000 1.150 12 R CA -0.694 55.432 56.100 0.045 0.000 0.987 12 R CB 3.165 33.489 30.300 0.039 0.000 1.232 12 R HN 0.321 8.605 8.270 0.023 0.000 0.424 13 E N 6.235 126.484 120.200 0.080 0.000 2.345 13 E HA 0.389 4.774 4.350 0.058 0.000 0.259 13 E C -1.108 175.521 176.600 0.048 0.000 1.117 13 E CA -2.975 53.483 56.400 0.097 0.000 0.913 13 E CB -0.299 29.516 29.700 0.192 0.000 1.057 13 E HN 0.497 9.261 8.360 0.101 -0.344 0.432 14 P HA -0.090 4.170 4.420 -0.267 0.000 0.301 14 P C -1.868 175.018 177.300 -0.691 0.000 1.560 14 P CA 0.547 63.432 63.100 -0.358 0.000 0.784 14 P CB -1.088 30.351 31.700 -0.435 0.000 1.715 15 Y N -5.173 115.234 120.300 0.178 0.000 2.966 15 Y HA 0.041 4.776 4.550 0.310 0.000 0.235 15 Y C -0.834 175.177 175.900 0.185 0.000 2.373 15 Y CA -0.447 57.778 58.100 0.209 0.000 0.920 15 Y CB 1.150 39.681 38.460 0.119 0.000 1.791 15 Y HN -0.379 7.779 8.280 0.079 0.170 0.441 16 N N -2.422 116.456 118.700 0.296 0.000 1.222 16 N HA -0.481 4.342 4.740 0.138 0.000 0.134 16 N C 0.970 176.568 175.510 0.147 0.000 0.787 16 N CA 1.684 54.840 53.050 0.177 0.000 0.929 16 N CB -0.797 37.780 38.487 0.149 0.000 1.170 16 N HN 0.376 8.961 8.380 0.342 0.000 0.541 17 D N 2.690 123.171 120.400 0.135 0.000 2.264 17 D HA -0.196 4.488 4.640 0.073 0.000 0.208 17 D C 1.011 177.405 176.300 0.156 0.000 0.966 17 D CA 2.720 56.788 54.000 0.114 0.000 0.864 17 D CB -0.326 40.535 40.800 0.101 0.000 0.933 17 D HN 0.235 8.683 8.370 0.130 0.000 0.499 18 W N 0.918 122.223 121.300 0.007 0.000 2.338 18 W HA -0.273 4.520 4.660 -0.013 -0.142 0.304 18 W C 1.109 177.633 176.519 0.009 0.000 1.212 18 W CA 2.881 60.220 57.345 -0.010 0.000 1.264 18 W CB 0.197 29.626 29.460 -0.053 0.000 1.142 18 W HN 0.207 8.546 8.180 0.327 0.037 0.512 19 T N 0.989 115.493 114.554 -0.083 0.000 2.684 19 T HA -0.458 3.697 4.350 -0.324 0.000 0.267 19 T C 1.756 176.330 174.700 -0.210 0.000 1.036 19 T CA 4.278 66.273 62.100 -0.176 0.000 1.148 19 T CB -0.258 68.622 68.868 0.019 0.000 0.863 19 T HN -0.705 7.521 8.240 0.149 0.104 0.436 20 L N 0.339 121.493 121.223 -0.114 0.000 2.017 20 L HA -0.436 3.849 4.340 -0.092 0.000 0.208 20 L C 1.912 178.682 176.870 -0.166 0.000 1.073 20 L CA 3.171 57.950 54.840 -0.102 0.000 0.745 20 L CB -0.690 41.345 42.059 -0.041 0.000 0.894 20 L HN -0.703 7.417 8.230 -0.046 0.082 0.432 21 E N -0.935 119.143 120.200 -0.202 0.000 2.118 21 E HA -0.400 3.868 4.350 -0.137 0.000 0.195 21 E C 2.820 179.151 176.600 -0.449 0.000 0.992 21 E CA 3.211 59.460 56.400 -0.252 0.000 0.804 21 E CB -0.230 29.380 29.700 -0.149 0.000 0.741 21 E HN -0.377 7.834 8.360 -0.145 0.062 0.458 22 L N -0.365 120.432 121.223 -0.711 0.000 2.093 22 L HA -0.234 3.700 4.340 -0.677 0.000 0.208 22 L C 1.632 178.312 176.870 -0.317 0.000 1.085 22 L CA 2.992 57.437 54.840 -0.658 0.000 0.755 22 L CB 0.130 41.691 42.059 -0.830 0.000 0.904 22 L HN 0.243 7.794 8.230 -0.789 0.205 0.435 23 L N -1.061 120.019 121.223 -0.239 0.000 2.109 23 L HA -0.357 3.912 4.340 -0.119 0.000 0.207 23 L C 1.714 178.517 176.870 -0.113 0.000 1.086 23 L CA 3.204 57.960 54.840 -0.140 0.000 0.760 23 L CB -0.267 41.728 42.059 -0.107 0.000 0.910 23 L HN -0.026 7.938 8.230 -0.269 0.105 0.437 24 E N -1.047 119.080 120.200 -0.122 0.000 2.072 24 E HA -0.385 3.925 4.350 -0.066 0.000 0.191 24 E C 2.423 178.977 176.600 -0.077 0.000 0.985 24 E CA 3.336 59.684 56.400 -0.085 0.000 0.801 24 E CB -0.594 29.060 29.700 -0.077 0.000 0.750 24 E HN 0.367 8.443 8.360 -0.158 0.190 0.452 25 E N 0.374 120.510 120.200 -0.106 0.000 2.077 25 E HA -0.278 4.045 4.350 -0.046 0.000 0.193 25 E C 2.402 178.967 176.600 -0.058 0.000 0.989 25 E CA 2.875 59.229 56.400 -0.077 0.000 0.800 25 E CB 0.030 29.668 29.700 -0.105 0.000 0.746 25 E HN -0.189 7.970 8.360 -0.161 0.105 0.452 26 L N -0.190 120.988 121.223 -0.074 0.000 2.012 26 L HA -0.234 4.084 4.340 -0.036 0.000 0.210 26 L C 2.106 178.957 176.870 -0.032 0.000 1.073 26 L CA 2.850 57.661 54.840 -0.048 0.000 0.748 26 L CB -0.958 41.067 42.059 -0.056 0.000 0.891 26 L HN -0.142 7.952 8.230 -0.107 0.072 0.431 27 K N -0.578 119.797 120.400 -0.041 0.000 2.026 27 K HA -0.410 3.888 4.320 -0.037 0.000 0.208 27 K C 2.131 178.719 176.600 -0.020 0.000 1.048 27 K CA 2.743 59.008 56.287 -0.036 0.000 0.929 27 K CB -0.641 31.832 32.500 -0.046 0.000 0.713 27 K HN 0.191 8.302 8.250 -0.056 0.106 0.439 28 N N -0.944 117.747 118.700 -0.017 0.000 2.069 28 N HA -0.354 4.386 4.740 0.000 0.000 0.191 28 N C 2.090 177.612 175.510 0.020 0.000 1.031 28 N CA 3.210 56.260 53.050 -0.000 0.000 0.852 28 N CB -0.198 38.287 38.487 -0.003 0.000 1.018 28 N HN -0.127 8.165 8.380 -0.028 0.071 0.423 29 E N 0.243 120.453 120.200 0.017 0.000 2.017 29 E HA -0.342 4.032 4.350 0.040 0.000 0.193 29 E C 1.924 178.571 176.600 0.077 0.000 0.997 29 E CA 3.195 59.615 56.400 0.033 0.000 0.804 29 E CB 0.101 29.803 29.700 0.004 0.000 0.757 29 E HN -0.091 8.269 8.360 -0.000 0.000 0.448 30 A N -0.659 122.199 122.820 0.063 0.000 1.908 30 A HA -0.321 4.099 4.320 0.167 0.000 0.218 30 A C 2.146 179.814 177.584 0.140 0.000 1.181 30 A CA 3.220 55.321 52.037 0.107 0.000 0.627 30 A CB -0.498 18.525 19.000 0.038 0.000 0.818 30 A HN 0.234 8.294 8.150 0.026 0.106 0.445 31 V N -1.434 118.521 119.914 0.069 0.000 2.488 31 V HA -0.261 3.884 4.120 0.042 0.000 0.246 31 V C 1.666 177.839 176.094 0.132 0.000 1.046 31 V CA 2.701 65.038 62.300 0.061 0.000 1.053 31 V CB -0.453 31.363 31.823 -0.012 0.000 0.679 31 V HN 0.017 8.216 8.190 0.038 0.014 0.458 32 R N 0.073 120.642 120.500 0.115 0.000 2.073 32 R HA -0.250 4.145 4.340 0.092 0.000 0.234 32 R C 1.790 178.184 176.300 0.157 0.000 1.134 32 R CA 2.262 58.431 56.100 0.114 0.000 0.952 32 R CB -0.373 29.981 30.300 0.089 0.000 0.850 32 R HN -0.515 7.811 8.270 0.092 0.000 0.433 33 H N -1.658 117.458 119.070 0.076 0.000 2.521 33 H HA -0.127 4.459 4.556 0.049 0.000 0.286 33 H C 1.370 176.751 175.328 0.088 0.000 1.034 33 H CA 1.580 57.668 56.048 0.066 0.000 1.278 33 H CB 0.201 29.990 29.762 0.044 0.000 1.386 33 H HN -0.079 8.360 8.280 0.265 0.000 0.567 34 F N 0.662 120.553 119.950 -0.099 0.000 2.269 34 F HA -0.138 4.246 4.527 -0.239 0.000 0.301 34 F C -0.933 174.787 175.800 -0.133 0.000 1.082 34 F CA 3.531 61.446 58.000 -0.141 0.000 1.360 34 F CB -1.721 37.239 39.000 -0.067 0.000 1.041 34 F HN -0.570 7.718 8.300 0.278 0.179 0.512 35 P HA 0.094 4.361 4.420 -0.254 0.000 0.251 35 P C 0.004 177.180 177.300 -0.206 0.000 1.223 35 P CA 0.653 63.639 63.100 -0.189 0.000 0.796 35 P CB 0.135 31.800 31.700 -0.058 0.000 1.068 36 R N 0.038 120.399 120.500 -0.233 0.000 2.040 36 R HA 0.018 4.291 4.340 -0.112 0.000 0.209 36 R C 0.855 177.026 176.300 -0.214 0.000 1.281 36 R CA -0.308 55.688 56.100 -0.173 0.000 1.064 36 R CB 1.181 31.435 30.300 -0.077 0.000 0.950 36 R HN -0.659 7.270 8.270 -0.283 0.171 0.462 37 I N 2.141 122.421 120.570 -0.483 0.000 2.746 37 I HA -0.415 3.528 4.170 -0.378 0.000 0.134 37 I C -1.329 174.804 176.117 0.028 0.000 0.886 37 I CA 1.155 62.226 61.300 -0.382 0.000 2.771 37 I CB -0.452 37.236 38.000 -0.519 0.000 0.564 37 I HN -0.191 7.505 8.210 -0.857 0.000 0.352 38 W N 6.761 128.033 121.300 -0.047 0.000 4.754 38 W HA 0.121 4.779 4.660 -0.004 0.000 0.168 38 W C 0.132 176.708 176.519 0.095 0.000 3.340 38 W CA 0.865 58.216 57.345 0.011 0.000 1.592 38 W CB 0.579 30.028 29.460 -0.019 0.000 1.796 38 W HN -0.560 7.760 8.180 0.233 0.000 0.674 39 L N -1.479 119.830 121.223 0.143 0.000 2.085 39 L HA -0.576 3.565 4.340 -0.332 0.000 0.218 39 L C 1.810 178.676 176.870 -0.006 0.000 1.080 39 L CA 3.911 58.733 54.840 -0.031 0.000 0.776 39 L CB -1.224 40.926 42.059 0.152 0.000 0.891 39 L HN -0.118 8.413 8.230 0.503 0.000 0.437 40 H N 0.412 119.517 119.070 0.058 0.000 2.267 40 H HA -0.370 4.215 4.556 0.047 0.000 0.291 40 H C 2.501 177.832 175.328 0.005 0.000 1.094 40 H CA 3.790 59.884 56.048 0.077 0.000 1.227 40 H CB -0.074 29.844 29.762 0.260 0.000 1.351 40 H HN 0.269 8.751 8.280 0.367 0.018 0.483 41 S N -1.357 114.393 115.700 0.083 0.000 2.456 41 S HA 0.006 4.449 4.470 -0.046 0.000 0.224 41 S C 1.837 176.385 174.600 -0.087 0.000 1.035 41 S CA 2.689 60.897 58.200 0.013 0.000 0.940 41 S CB 0.298 63.574 63.200 0.126 0.000 0.799 41 S HN -0.309 8.122 8.310 0.202 0.000 0.508 42 L N 3.190 124.260 121.223 -0.255 0.000 1.989 42 L HA -0.290 3.878 4.340 -0.286 0.000 0.211 42 L C 1.367 178.112 176.870 -0.210 0.000 1.071 42 L CA 2.881 57.487 54.840 -0.390 0.000 0.749 42 L CB -0.829 40.625 42.059 -1.009 0.000 0.890 42 L HN 0.356 8.289 8.230 -0.312 0.110 0.431 43 G N -3.653 105.023 108.800 -0.206 0.000 2.459 43 G HA2 -0.476 3.401 3.960 -0.137 0.000 0.217 43 G HA3 -0.476 3.398 3.960 -0.142 0.000 0.217 43 G C 0.662 175.534 174.900 -0.046 0.000 1.183 43 G CA 1.856 46.876 45.100 -0.134 0.000 0.776 43 G HN 0.091 8.130 8.290 -0.240 0.107 0.552 44 Q N 1.928 121.702 119.800 -0.042 0.000 2.096 44 Q HA -0.403 3.990 4.340 0.088 0.000 0.204 44 Q C 2.023 178.101 176.000 0.129 0.000 0.982 44 Q CA 3.099 58.930 55.803 0.046 0.000 0.850 44 Q CB -0.013 28.710 28.738 -0.025 0.000 0.901 44 Q HN -0.447 7.763 8.270 -0.101 0.000 0.422 45 H N 0.879 119.943 119.070 -0.010 0.000 2.270 45 H HA -0.258 4.304 4.556 0.012 0.000 0.299 45 H C 2.074 177.422 175.328 0.033 0.000 1.077 45 H CA 3.362 59.410 56.048 -0.000 0.000 1.294 45 H CB 0.022 29.761 29.762 -0.039 0.000 1.371 45 H HN 0.005 8.255 8.280 0.122 0.103 0.491 46 I N -0.847 119.665 120.570 -0.097 0.000 2.163 46 I HA -0.611 3.422 4.170 -0.228 0.000 0.243 46 I C 1.376 177.465 176.117 -0.047 0.000 1.085 46 I CA 3.608 64.822 61.300 -0.144 0.000 1.347 46 I CB 0.128 38.040 38.000 -0.146 0.000 1.044 46 I HN -0.308 7.915 8.210 0.022 0.000 0.408 47 Y N -1.638 118.593 120.300 -0.115 0.000 2.081 47 Y HA -0.578 3.931 4.550 -0.069 0.000 0.280 47 Y C 0.921 176.799 175.900 -0.036 0.000 1.163 47 Y CA 3.020 61.078 58.100 -0.070 0.000 1.135 47 Y CB -0.010 38.410 38.460 -0.067 0.000 0.970 47 Y HN -0.420 7.927 8.280 0.113 0.000 0.498 48 E N -3.006 117.102 120.200 -0.154 0.000 1.999 48 E HA -0.191 3.925 4.350 -0.389 0.000 0.194 48 E C 0.155 176.647 176.600 -0.181 0.000 0.995 48 E CA 2.370 58.638 56.400 -0.220 0.000 0.825 48 E CB 1.560 31.229 29.700 -0.052 0.000 0.777 48 E HN -0.264 8.114 8.360 0.029 0.000 0.459 49 T N -5.029 109.415 114.554 -0.184 0.000 3.078 49 T HA 0.401 4.740 4.350 -0.150 -0.079 0.328 49 T C -0.772 173.722 174.700 -0.345 0.000 0.987 49 T CA -1.656 60.326 62.100 -0.197 0.000 1.049 49 T CB 1.846 70.628 68.868 -0.144 0.000 1.011 49 T HN -0.219 7.882 8.240 -0.231 0.000 0.463 50 Y N 1.812 121.887 120.300 -0.376 0.000 2.201 50 Y HA 0.019 4.187 4.550 -0.635 0.000 0.292 50 Y C 0.009 175.784 175.900 -0.208 0.000 1.119 50 Y CA 1.605 59.485 58.100 -0.367 0.000 1.127 50 Y CB -0.262 38.076 38.460 -0.203 0.000 1.019 50 Y HN -0.271 8.081 8.280 0.120 0.000 0.514 51 G N -2.950 105.681 108.800 -0.282 0.000 2.595 51 G HA2 -0.229 3.662 3.960 -0.114 0.000 0.213 51 G HA3 -0.229 3.461 3.960 -0.449 0.000 0.213 51 G C -0.785 173.952 174.900 -0.271 0.000 1.141 51 G CA -0.351 44.578 45.100 -0.286 0.000 0.806 51 G HN -0.048 7.878 8.290 -0.726 -0.072 0.530 52 D N -2.444 117.782 120.400 -0.289 0.000 2.983 52 D HA -0.299 4.217 4.640 -0.207 0.000 0.225 52 D C -1.464 174.659 176.300 -0.295 0.000 1.174 52 D CA 1.172 55.039 54.000 -0.222 0.000 0.831 52 D CB -0.426 40.308 40.800 -0.109 0.000 1.104 52 D HN 0.071 8.283 8.370 -0.342 -0.047 0.421 53 T N -0.331 113.943 114.554 -0.467 0.000 3.201 53 T HA 0.185 4.163 4.350 -0.620 0.000 0.338 53 T C -0.766 173.303 174.700 -1.052 0.000 1.095 53 T CA -0.792 60.822 62.100 -0.811 0.000 1.426 53 T CB 0.406 68.699 68.868 -0.959 0.000 0.956 53 T HN -0.552 7.343 8.240 -0.489 0.051 0.551 54 W N 1.346 122.571 121.300 -0.126 0.000 6.554 54 W HA -0.272 4.316 4.660 -0.120 0.000 0.398 54 W C -1.803 174.611 176.519 -0.175 0.000 1.492 54 W CA 0.336 57.606 57.345 -0.126 0.000 1.078 54 W CB -2.799 26.610 29.460 -0.084 0.000 2.653 54 W HN 0.144 8.270 8.180 -0.089 0.000 1.591 55 T N -3.257 111.130 114.554 -0.279 0.000 3.636 55 T HA 0.015 4.156 4.350 -0.349 0.000 0.279 55 T C 0.759 174.958 174.700 -0.835 0.000 0.977 55 T CA 0.426 62.211 62.100 -0.525 0.000 1.139 55 T CB 0.524 69.035 68.868 -0.594 0.000 1.147 55 T HN -0.540 7.464 8.240 -0.322 0.042 0.442 56 G N 2.064 110.445 108.800 -0.699 0.000 2.492 56 G HA2 0.027 3.690 3.960 -0.495 0.000 0.214 56 G HA3 0.027 3.866 3.960 -0.367 -0.099 0.214 56 G C 0.861 175.619 174.900 -0.238 0.000 1.147 56 G CA 1.573 46.386 45.100 -0.477 0.000 0.809 56 G HN -0.128 7.948 8.290 -0.556 -0.120 0.533 57 V N 1.584 121.381 119.914 -0.195 0.000 2.407 57 V HA -0.385 3.683 4.120 -0.087 0.000 0.248 57 V C 1.532 177.586 176.094 -0.067 0.000 1.055 57 V CA 3.683 65.927 62.300 -0.093 0.000 1.049 57 V CB -0.240 31.565 31.823 -0.031 0.000 0.662 57 V HN -0.015 8.028 8.190 -0.245 0.000 0.455 58 E N -1.347 118.809 120.200 -0.073 0.000 2.110 58 E HA -0.275 4.066 4.350 -0.015 0.000 0.193 58 E C 2.215 178.791 176.600 -0.041 0.000 0.988 58 E CA 3.299 59.675 56.400 -0.040 0.000 0.804 58 E CB -0.979 28.703 29.700 -0.031 0.000 0.745 58 E HN 0.485 8.855 8.360 -0.115 -0.079 0.458 59 A N -0.270 122.518 122.820 -0.053 0.000 1.902 59 A HA -0.216 4.114 4.320 0.016 0.000 0.217 59 A C 2.287 179.801 177.584 -0.117 0.000 1.181 59 A CA 2.802 54.827 52.037 -0.021 0.000 0.623 59 A CB -0.742 18.314 19.000 0.094 0.000 0.818 59 A HN -0.640 7.324 8.150 -0.120 0.114 0.443 60 L N -0.894 120.252 121.223 -0.127 0.000 2.046 60 L HA -0.293 3.923 4.340 -0.207 0.000 0.208 60 L C 2.067 178.879 176.870 -0.096 0.000 1.077 60 L CA 3.136 57.893 54.840 -0.139 0.000 0.747 60 L CB -0.107 41.889 42.059 -0.104 0.000 0.896 60 L HN 0.133 8.187 8.230 -0.114 0.107 0.432 61 I N -1.448 119.085 120.570 -0.061 0.000 2.286 61 I HA -0.492 3.661 4.170 -0.029 0.000 0.248 61 I C 2.254 178.348 176.117 -0.038 0.000 1.115 61 I CA 3.187 64.465 61.300 -0.036 0.000 1.392 61 I CB -1.468 36.520 38.000 -0.021 0.000 1.065 61 I HN 0.115 8.289 8.210 -0.060 0.000 0.418 62 R N 0.025 120.495 120.500 -0.049 0.000 2.081 62 R HA -0.256 4.066 4.340 -0.031 0.000 0.235 62 R C 2.803 179.074 176.300 -0.048 0.000 1.131 62 R CA 2.736 58.811 56.100 -0.043 0.000 0.960 62 R CB -0.847 29.433 30.300 -0.033 0.000 0.856 62 R HN -0.252 7.872 8.270 -0.055 0.112 0.436 63 I N -0.119 120.393 120.570 -0.097 0.000 2.226 63 I HA -0.445 3.703 4.170 -0.038 0.000 0.245 63 I C 1.951 178.052 176.117 -0.027 0.000 1.100 63 I CA 4.145 65.392 61.300 -0.087 0.000 1.374 63 I CB -0.289 37.583 38.000 -0.213 0.000 1.057 63 I HN -0.257 7.784 8.210 -0.136 0.087 0.413 64 L N -0.571 120.636 121.223 -0.027 0.000 2.046 64 L HA -0.510 3.841 4.340 0.018 0.000 0.208 64 L C 1.649 178.526 176.870 0.011 0.000 1.077 64 L CA 3.265 58.108 54.840 0.004 0.000 0.747 64 L CB -0.282 41.780 42.059 0.005 0.000 0.896 64 L HN -0.212 7.913 8.230 -0.048 0.075 0.432 65 Q N -1.024 118.778 119.800 0.003 0.000 2.084 65 Q HA -0.448 3.905 4.340 0.022 0.000 0.202 65 Q C 2.222 178.248 176.000 0.044 0.000 0.978 65 Q CA 3.539 59.350 55.803 0.013 0.000 0.844 65 Q CB -0.310 28.422 28.738 -0.010 0.000 0.898 65 Q HN 0.074 8.131 8.270 -0.011 0.206 0.426 66 Q N -0.056 119.764 119.800 0.032 0.000 2.077 66 Q HA -0.320 4.077 4.340 0.095 0.000 0.206 66 Q C 2.478 178.514 176.000 0.059 0.000 0.989 66 Q CA 3.117 58.963 55.803 0.071 0.000 0.853 66 Q CB -0.300 28.470 28.738 0.053 0.000 0.907 66 Q HN -0.125 8.151 8.270 0.009 0.000 0.418 67 L N 0.172 121.375 121.223 -0.035 0.000 1.994 67 L HA -0.301 3.894 4.340 -0.240 0.000 0.208 67 L C 2.293 178.846 176.870 -0.529 0.000 1.071 67 L CA 3.225 57.931 54.840 -0.224 0.000 0.745 67 L CB -0.298 41.720 42.059 -0.068 0.000 0.892 67 L HN -0.487 7.656 8.230 -0.004 0.085 0.431 68 L N -0.961 120.159 121.223 -0.172 0.000 2.012 68 L HA -0.386 4.007 4.340 0.088 0.000 0.210 68 L C 1.923 178.802 176.870 0.016 0.000 1.073 68 L CA 3.229 58.059 54.840 -0.016 0.000 0.748 68 L CB -1.147 40.955 42.059 0.070 0.000 0.891 68 L HN 0.145 8.345 8.230 -0.049 0.000 0.431 69 F N 0.541 120.447 119.950 -0.072 0.000 2.091 69 F HA -0.430 4.104 4.527 0.011 0.000 0.299 69 F C 1.903 177.717 175.800 0.024 0.000 1.103 69 F CA 3.733 61.723 58.000 -0.017 0.000 1.228 69 F CB -0.168 38.802 39.000 -0.050 0.000 0.984 69 F HN 0.080 8.366 8.300 0.156 0.108 0.477 70 I N -1.431 118.974 120.570 -0.275 0.000 2.179 70 I HA -0.588 3.331 4.170 -0.418 0.000 0.242 70 I C 2.078 178.085 176.117 -0.184 0.000 1.088 70 I CA 3.471 64.590 61.300 -0.301 0.000 1.357 70 I CB -1.427 36.477 38.000 -0.160 0.000 1.051 70 I HN -0.289 7.776 8.210 -0.105 0.082 0.409 71 H N -0.542 118.505 119.070 -0.038 0.000 2.353 71 H HA -0.274 4.261 4.556 -0.036 0.000 0.300 71 H C 2.767 178.070 175.328 -0.041 0.000 1.090 71 H CA 2.409 58.446 56.048 -0.019 0.000 1.327 71 H CB -0.582 29.198 29.762 0.031 0.000 1.383 71 H HN -0.212 7.738 8.280 -0.549 0.000 0.508 72 F N 1.161 121.077 119.950 -0.057 0.000 2.095 72 F HA -0.421 4.084 4.527 -0.037 0.000 0.298 72 F C 1.582 177.269 175.800 -0.189 0.000 1.104 72 F CA 3.891 61.828 58.000 -0.104 0.000 1.232 72 F CB 0.163 39.099 39.000 -0.107 0.000 0.987 72 F HN 0.462 8.873 8.300 0.185 0.000 0.475 73 R N -0.491 119.897 120.500 -0.187 0.000 2.083 73 R HA -0.435 3.783 4.340 -0.204 0.000 0.237 73 R C 2.535 178.667 176.300 -0.280 0.000 1.137 73 R CA 3.889 59.818 56.100 -0.284 0.000 0.951 73 R CB -0.192 29.835 30.300 -0.455 0.000 0.851 73 R HN -0.091 8.036 8.270 -0.239 0.000 0.434 74 I N -1.780 118.647 120.570 -0.238 0.000 2.179 74 I HA -0.490 3.448 4.170 -0.387 0.000 0.242 74 I C 1.895 177.815 176.117 -0.328 0.000 1.088 74 I CA 3.662 64.796 61.300 -0.276 0.000 1.357 74 I CB -0.320 37.622 38.000 -0.096 0.000 1.051 74 I HN 0.013 8.113 8.210 -0.183 0.000 0.409 75 G N -1.229 107.438 108.800 -0.222 0.000 2.446 75 G HA2 -0.374 3.538 3.960 -0.080 0.000 0.217 75 G HA3 -0.374 3.436 3.960 -0.250 0.000 0.217 75 G C 0.288 175.026 174.900 -0.270 0.000 1.168 75 G CA 2.118 47.094 45.100 -0.207 0.000 0.771 75 G HN -0.038 8.138 8.290 -0.189 0.000 0.551 76 C N 1.025 120.089 119.300 -0.393 0.000 2.446 76 C HA -0.331 3.951 4.460 -0.296 0.000 0.277 76 C C 1.277 176.138 174.990 -0.216 0.000 1.275 76 C CA 1.762 60.585 59.018 -0.325 0.000 1.727 76 C CB 0.178 27.704 27.740 -0.356 0.000 2.010 76 C HN -0.079 7.865 8.230 -0.476 0.000 0.486 77 R N 0.052 120.386 120.500 -0.278 0.000 2.096 77 R HA -0.344 3.893 4.340 -0.172 0.000 0.240 77 R C 1.963 178.149 176.300 -0.189 0.000 1.139 77 R CA 2.993 58.922 56.100 -0.284 0.000 0.952 77 R CB -0.014 30.018 30.300 -0.446 0.000 0.854 77 R HN 0.039 8.111 8.270 -0.330 0.000 0.436 78 H N -1.200 117.823 119.070 -0.079 0.000 2.672 78 H HA 0.259 4.784 4.556 -0.051 0.000 0.262 78 H C -1.335 173.950 175.328 -0.072 0.000 1.577 78 H CA -1.280 54.729 56.048 -0.065 0.000 1.183 78 H CB -2.421 27.304 29.762 -0.062 0.000 1.546 78 H HN -0.301 7.673 8.280 -0.374 0.082 0.502 79 S N -0.713 114.998 115.700 0.019 0.000 4.476 79 S HA 0.146 4.614 4.470 -0.003 0.000 0.193 79 S C 1.036 175.626 174.600 -0.016 0.000 1.131 79 S CA 1.312 59.502 58.200 -0.016 0.000 1.198 79 S CB 0.327 63.490 63.200 -0.063 0.000 1.566 79 S HN -0.082 8.140 8.310 0.006 0.092 0.507 80 R N 1.453 121.936 120.500 -0.029 0.000 2.237 80 R HA -0.118 4.213 4.340 -0.015 0.000 0.219 80 R C 2.359 178.657 176.300 -0.005 0.000 1.080 80 R CA 1.484 57.573 56.100 -0.018 0.000 0.995 80 R CB -0.320 29.965 30.300 -0.025 0.000 0.875 80 R HN -0.078 8.162 8.270 -0.051 0.000 0.462 81 I N -7.406 113.167 120.570 0.005 0.000 3.176 81 I HA -0.063 4.112 4.170 0.010 0.000 0.275 81 I C 0.473 176.596 176.117 0.010 0.000 1.298 81 I CA 0.678 61.986 61.300 0.014 0.000 1.445 81 I CB -0.502 37.518 38.000 0.035 0.000 1.075 81 I HN -0.927 7.244 8.210 0.008 0.044 0.482 82 G N 0.140 108.944 108.800 0.006 0.000 4.775 82 G HA2 0.225 4.186 3.960 0.002 0.000 0.222 82 G HA3 0.225 4.186 3.960 0.003 0.000 0.222 82 G C -0.322 174.577 174.900 -0.001 0.000 0.974 82 G CA -0.287 44.814 45.100 0.002 0.000 0.614 82 G HN -0.489 7.625 8.290 0.004 0.179 0.427 83 I N 0.943 121.512 120.570 -0.002 0.000 2.151 83 I HA -0.398 3.769 4.170 -0.006 0.000 0.243 83 I C 0.202 176.317 176.117 -0.003 0.000 1.080 83 I CA 3.217 64.515 61.300 -0.003 0.000 1.339 83 I CB 0.456 38.455 38.000 -0.002 0.000 1.039 83 I HN -0.381 7.829 8.210 -0.001 0.000 0.409 84 I N -4.710 115.859 120.570 -0.002 0.000 3.626 84 I HA 0.054 4.223 4.170 -0.002 0.000 0.345 84 I C -0.869 175.246 176.117 -0.003 0.000 1.502 84 I CA -1.415 59.884 61.300 -0.002 0.000 1.135 84 I CB -1.767 36.232 38.000 -0.001 0.000 1.456 84 I HN -0.560 7.639 8.210 -0.001 0.010 0.460 85 Q N 3.753 123.551 119.800 -0.004 0.000 3.159 85 Q HA -0.099 4.239 4.340 -0.005 0.000 0.280 85 Q C -0.980 175.016 176.000 -0.006 0.000 1.403 85 Q CA -0.428 55.371 55.803 -0.005 0.000 0.957 85 Q CB -2.023 26.711 28.738 -0.006 0.000 1.729 85 Q HN -0.366 7.750 8.270 -0.004 0.152 0.551 86 Q N -1.070 118.727 119.800 -0.005 0.000 2.460 86 Q HA -0.469 3.869 4.340 -0.004 0.000 0.311 86 Q C -0.715 175.283 176.000 -0.004 0.000 1.396 86 Q CA 0.780 56.580 55.803 -0.005 0.000 0.838 86 Q CB -2.362 26.372 28.738 -0.006 0.000 1.140 86 Q HN 0.118 8.325 8.270 -0.004 0.061 0.415 87 R N -6.118 114.380 120.500 -0.004 0.000 3.225 87 R HA -0.519 3.819 4.340 -0.003 0.000 0.245 87 R C -0.648 175.649 176.300 -0.004 0.000 0.928 87 R CA 0.550 56.648 56.100 -0.003 0.000 0.632 87 R CB -1.519 28.780 30.300 -0.002 0.000 1.038 87 R HN -0.297 7.902 8.270 -0.003 0.069 0.461 88 R N -0.482 120.014 120.500 -0.006 0.000 2.112 88 R HA -0.355 3.981 4.340 -0.008 0.000 0.242 88 R C 0.150 176.445 176.300 -0.008 0.000 1.137 88 R CA 2.760 58.856 56.100 -0.007 0.000 0.944 88 R CB -0.525 29.770 30.300 -0.008 0.000 0.857 88 R HN 0.367 8.604 8.270 -0.005 0.030 0.435 89 T N -7.278 107.271 114.554 -0.007 0.000 3.046 89 T HA 0.089 4.433 4.350 -0.010 0.000 0.242 89 T C 1.180 175.878 174.700 -0.004 0.000 1.018 89 T CA 1.303 63.398 62.100 -0.008 0.000 1.131 89 T CB 1.625 70.486 68.868 -0.011 0.000 0.904 89 T HN -0.339 7.898 8.240 -0.006 0.000 0.459 90 R N 3.130 123.629 120.500 -0.002 0.000 3.688 90 R HA 0.032 4.373 4.340 0.002 0.000 0.194 90 R C -0.745 175.555 176.300 0.000 0.000 1.677 90 R CA -0.506 55.595 56.100 0.000 0.000 1.351 90 R CB -1.340 28.961 30.300 0.001 0.000 1.338 90 R HN -0.670 7.599 8.270 -0.003 0.000 0.731 91 N N 2.983 121.683 118.700 -0.000 0.000 3.243 91 N HA 0.012 4.752 4.740 -0.001 0.000 0.310 91 N C 0.105 175.616 175.510 0.001 0.000 1.313 91 N CA 0.456 53.506 53.050 -0.000 0.000 1.204 91 N CB -1.117 37.370 38.487 -0.001 0.000 1.483 91 N HN -0.061 8.269 8.380 0.000 0.050 0.553 92 G N 0.939 109.740 108.800 0.001 0.000 2.561 92 G HA2 -0.053 3.908 3.960 0.002 0.000 0.208 92 G HA3 -0.053 3.908 3.960 0.002 0.000 0.208 92 G C -0.608 174.293 174.900 0.001 0.000 1.510 92 G CA 0.483 45.584 45.100 0.002 0.000 0.941 92 G HN -0.089 8.110 8.290 0.001 0.091 0.478 93 A N 1.823 124.644 122.820 0.001 0.000 3.048 93 A HA 0.145 4.465 4.320 0.000 0.000 0.264 93 A C -0.651 176.933 177.584 -0.000 0.000 1.796 93 A CA -0.769 51.268 52.037 0.000 0.000 1.445 93 A CB -1.427 17.573 19.000 0.000 0.000 1.074 93 A HN 0.181 8.332 8.150 0.001 0.000 0.621 94 S N 2.698 118.398 115.700 -0.001 0.000 2.858 94 S HA -0.260 4.209 4.470 -0.002 0.000 0.328 94 S C -0.234 174.365 174.600 -0.002 0.000 1.149 94 S CA 1.566 59.765 58.200 -0.001 0.000 1.421 94 S CB -0.944 62.255 63.200 -0.001 0.000 1.461 94 S HN -0.080 8.170 8.310 -0.000 0.060 0.587 95 K N 3.912 124.311 120.400 -0.002 0.000 2.889 95 K HA 0.219 4.537 4.320 -0.003 0.000 0.209 95 K C -0.563 176.035 176.600 -0.003 0.000 1.651 95 K CA -0.084 56.201 56.287 -0.002 0.000 1.170 95 K CB 1.993 34.492 32.500 -0.002 0.000 1.981 95 K HN 0.069 8.318 8.250 -0.002 0.000 0.522 96 S N 0.000 115.698 115.700 -0.003 0.000 2.498 96 S HA 0.000 4.621 4.470 -0.003 -0.153 0.327 96 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 96 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 96 S HN 0.000 8.309 8.310 -0.002 0.000 0.517