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 1st7_1_A DATA FIRST_RESID 1 DATA SEQUENCE VSQLFEEKAK AVNELPTKPS TDELLELYAL YKQATVGDND KEKPGIFNMK DATA SEQUENCE DRYKWEAWEN LKGKSQEDAE KEYIALVDQL IAKYSS 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 V HA 0.000 4.124 4.120 0.007 0.000 0.244 1 V C 0.000 176.129 176.094 0.059 0.000 1.182 1 V CA 0.000 62.318 62.300 0.030 0.000 1.235 1 V CB 0.000 31.839 31.823 0.027 0.000 1.184 2 S N 0.415 116.136 115.700 0.036 0.000 2.660 2 S HA -0.084 4.469 4.470 0.138 0.000 0.223 2 S C 1.580 176.288 174.600 0.180 0.000 0.963 2 S CA 1.480 59.732 58.200 0.087 0.000 0.932 2 S CB -0.209 62.963 63.200 -0.047 0.000 0.775 2 S HN 0.363 8.772 8.310 -0.006 -0.103 0.531 3 Q N 2.282 122.151 119.800 0.115 0.000 2.020 3 Q HA -0.200 4.195 4.340 0.091 0.000 0.198 3 Q C 1.524 177.586 176.000 0.103 0.000 0.974 3 Q CA 3.048 58.908 55.803 0.095 0.000 0.829 3 Q CB -0.451 28.323 28.738 0.060 0.000 0.894 3 Q HN 0.185 8.415 8.270 0.085 0.092 0.433 4 L N -3.822 117.471 121.223 0.116 0.000 2.201 4 L HA -0.195 4.190 4.340 0.076 0.000 0.212 4 L C 1.600 178.558 176.870 0.147 0.000 1.105 4 L CA 2.428 57.336 54.840 0.113 0.000 0.775 4 L CB -0.979 41.149 42.059 0.115 0.000 0.913 4 L HN -0.774 7.526 8.230 0.117 0.000 0.440 5 F N 1.744 121.728 119.950 0.056 0.000 2.069 5 F HA -0.450 4.159 4.527 0.136 0.000 0.298 5 F C 0.792 176.580 175.800 -0.021 0.000 1.113 5 F CA 4.218 62.216 58.000 -0.002 0.000 1.214 5 F CB 0.193 39.119 39.000 -0.123 0.000 0.978 5 F HN -0.720 7.670 8.300 0.313 0.098 0.474 6 E N -3.899 116.229 120.200 -0.121 0.000 2.427 6 E HA -0.237 3.899 4.350 -0.358 0.000 0.196 6 E C 1.965 178.512 176.600 -0.089 0.000 1.028 6 E CA 1.926 58.233 56.400 -0.156 0.000 0.864 6 E CB -0.433 29.279 29.700 0.019 0.000 0.813 6 E HN -0.510 7.854 8.360 0.142 0.082 0.514 7 E N 0.029 120.207 120.200 -0.036 0.000 2.015 7 E HA -0.196 4.145 4.350 -0.015 0.000 0.191 7 E C 1.655 178.237 176.600 -0.030 0.000 0.991 7 E CA 2.561 58.952 56.400 -0.016 0.000 0.802 7 E CB -0.023 29.686 29.700 0.016 0.000 0.759 7 E HN -0.339 7.881 8.360 -0.001 0.140 0.447 8 K N -2.227 118.168 120.400 -0.010 0.000 2.137 8 K HA -0.160 4.166 4.320 0.010 0.000 0.202 8 K C 2.206 178.817 176.600 0.018 0.000 1.052 8 K CA 2.643 58.946 56.287 0.028 0.000 0.961 8 K CB 0.386 32.944 32.500 0.098 0.000 0.741 8 K HN -0.136 8.120 8.250 0.010 0.000 0.452 9 A N -1.066 121.713 122.820 -0.068 0.000 1.930 9 A HA -0.130 4.277 4.320 0.144 0.000 0.217 9 A C 1.498 178.911 177.584 -0.285 0.000 1.175 9 A CA 3.035 54.975 52.037 -0.162 0.000 0.627 9 A CB -0.363 18.223 19.000 -0.690 0.000 0.815 9 A HN 0.450 8.355 8.150 -0.225 0.109 0.443 10 K N -4.530 115.736 120.400 -0.223 0.000 2.283 10 K HA -0.200 3.986 4.320 -0.223 0.000 0.202 10 K C 0.783 177.304 176.600 -0.132 0.000 1.048 10 K CA 1.993 58.177 56.287 -0.171 0.000 0.948 10 K CB -0.454 31.990 32.500 -0.094 0.000 0.742 10 K HN 0.051 8.179 8.250 -0.203 0.000 0.458 11 A N -2.128 120.631 122.820 -0.101 0.000 1.855 11 A HA 0.003 4.283 4.320 -0.067 0.000 0.213 11 A C 2.383 179.913 177.584 -0.090 0.000 1.195 11 A CA 2.451 54.444 52.037 -0.073 0.000 0.610 11 A CB 0.246 19.223 19.000 -0.038 0.000 0.837 11 A HN -0.650 7.295 8.150 -0.092 0.149 0.444 12 V N -4.349 115.507 119.914 -0.096 0.000 2.759 12 V HA -0.406 3.657 4.120 -0.095 0.000 0.256 12 V C 0.631 176.619 176.094 -0.177 0.000 1.080 12 V CA 2.697 64.931 62.300 -0.110 0.000 1.101 12 V CB -1.300 30.488 31.823 -0.059 0.000 0.698 12 V HN -0.677 7.464 8.190 -0.082 0.000 0.477 13 N N -1.010 117.555 118.700 -0.225 0.000 2.453 13 N HA -0.240 4.366 4.740 -0.222 0.000 0.183 13 N C 0.200 175.616 175.510 -0.157 0.000 1.041 13 N CA 3.022 55.932 53.050 -0.234 0.000 0.900 13 N CB 0.656 38.945 38.487 -0.330 0.000 0.961 13 N HN -0.502 7.704 8.380 -0.246 0.026 0.443 14 E N -4.493 115.629 120.200 -0.130 0.000 3.067 14 E HA 0.124 4.420 4.350 -0.091 0.000 0.188 14 E C -0.398 176.153 176.600 -0.082 0.000 0.964 14 E CA -1.190 55.154 56.400 -0.094 0.000 1.286 14 E CB 0.810 30.466 29.700 -0.073 0.000 1.051 14 E HN -0.408 7.705 8.360 -0.133 0.168 0.465 15 L N 2.074 123.239 121.223 -0.098 0.000 2.452 15 L HA 0.090 4.400 4.340 -0.050 0.000 0.267 15 L C -1.073 175.753 176.870 -0.074 0.000 1.188 15 L CA -2.131 52.664 54.840 -0.075 0.000 0.821 15 L CB 0.168 42.177 42.059 -0.082 0.000 1.102 15 L HN -0.635 7.520 8.230 -0.125 0.000 0.470 16 P HA 0.021 4.417 4.420 -0.040 0.000 0.225 16 P C -0.455 176.821 177.300 -0.040 0.000 1.156 16 P CA 1.067 64.146 63.100 -0.035 0.000 0.787 16 P CB 0.476 32.167 31.700 -0.014 0.000 0.802 17 T N 3.044 117.574 114.554 -0.040 0.000 3.471 17 T HA 0.093 4.426 4.350 -0.028 0.000 0.355 17 T C -1.299 173.253 174.700 -0.247 0.000 1.775 17 T CA -0.991 61.084 62.100 -0.042 0.000 1.305 17 T CB -1.006 67.931 68.868 0.115 0.000 1.171 17 T HN -0.357 7.829 8.240 -0.029 0.037 0.776 18 K N 4.853 125.115 120.400 -0.229 0.000 2.440 18 K HA -0.102 4.022 4.320 -0.327 0.000 0.270 18 K C -1.857 174.459 176.600 -0.475 0.000 0.980 18 K CA -0.405 55.698 56.287 -0.307 0.000 0.953 18 K CB -0.889 31.510 32.500 -0.169 0.000 0.925 18 K HN -0.676 7.443 8.250 -0.138 0.048 0.497 19 P HA -0.114 3.576 4.420 -1.217 0.000 0.268 19 P C -0.850 176.323 177.300 -0.210 0.000 1.205 19 P CA 0.381 63.153 63.100 -0.546 0.000 0.771 19 P CB 0.359 31.897 31.700 -0.270 0.000 0.858 20 S N 3.809 119.497 115.700 -0.020 0.000 2.593 20 S HA -0.050 4.435 4.470 0.024 0.000 0.269 20 S C 1.320 175.949 174.600 0.048 0.000 1.334 20 S CA 0.222 58.462 58.200 0.066 0.000 1.015 20 S CB 1.007 64.304 63.200 0.163 0.000 0.912 20 S HN 0.256 8.654 8.310 0.147 0.000 0.541 21 T N 1.684 116.259 114.554 0.035 0.000 2.684 21 T HA -0.357 4.003 4.350 0.018 0.000 0.267 21 T C 0.926 175.642 174.700 0.028 0.000 1.036 21 T CA 4.376 66.491 62.100 0.024 0.000 1.148 21 T CB -0.033 68.846 68.868 0.018 0.000 0.863 21 T HN 0.446 8.706 8.240 0.035 0.000 0.436 22 D N -3.486 116.933 120.400 0.031 0.000 2.305 22 D HA -0.077 4.573 4.640 0.018 0.000 0.206 22 D C 1.947 178.272 176.300 0.042 0.000 0.974 22 D CA 2.389 56.404 54.000 0.026 0.000 0.871 22 D CB -0.644 40.164 40.800 0.012 0.000 0.947 22 D HN 0.237 8.628 8.370 0.034 0.000 0.516 23 E N 0.807 121.044 120.200 0.062 0.000 2.107 23 E HA -0.197 4.192 4.350 0.065 0.000 0.191 23 E C 2.140 178.789 176.600 0.082 0.000 0.982 23 E CA 2.207 58.655 56.400 0.080 0.000 0.809 23 E CB -0.152 29.628 29.700 0.133 0.000 0.756 23 E HN -0.841 7.559 8.360 0.067 0.000 0.459 24 L N 0.549 121.812 121.223 0.067 0.000 2.043 24 L HA -0.301 4.076 4.340 0.061 0.000 0.212 24 L C 1.371 178.309 176.870 0.113 0.000 1.075 24 L CA 3.798 58.679 54.840 0.068 0.000 0.752 24 L CB -0.219 41.863 42.059 0.038 0.000 0.891 24 L HN 0.485 8.749 8.230 0.057 0.000 0.432 25 L N -2.596 118.685 121.223 0.096 0.000 2.017 25 L HA -0.455 3.953 4.340 0.114 0.000 0.208 25 L C 1.575 178.546 176.870 0.168 0.000 1.073 25 L CA 3.600 58.510 54.840 0.117 0.000 0.745 25 L CB -0.939 41.159 42.059 0.066 0.000 0.894 25 L HN -0.373 7.898 8.230 0.068 0.000 0.432 26 E N -0.781 119.496 120.200 0.128 0.000 2.051 26 E HA -0.362 4.071 4.350 0.137 0.000 0.192 26 E C 2.606 179.306 176.600 0.167 0.000 0.991 26 E CA 3.315 59.793 56.400 0.130 0.000 0.799 26 E CB -0.167 29.584 29.700 0.085 0.000 0.748 26 E HN -0.703 7.716 8.360 0.098 0.000 0.449 27 L N -1.106 120.213 121.223 0.160 0.000 2.083 27 L HA -0.367 4.135 4.340 0.269 0.000 0.209 27 L C 2.136 179.161 176.870 0.258 0.000 1.083 27 L CA 2.956 57.920 54.840 0.207 0.000 0.752 27 L CB -0.379 41.755 42.059 0.125 0.000 0.899 27 L HN 0.122 8.428 8.230 0.127 0.000 0.433 28 Y N 0.531 120.891 120.300 0.099 0.000 2.070 28 Y HA -0.545 4.065 4.550 0.101 0.000 0.280 28 Y C 1.008 176.880 175.900 -0.046 0.000 1.148 28 Y CA 3.720 61.854 58.100 0.056 0.000 1.125 28 Y CB -0.319 38.169 38.460 0.047 0.000 0.975 28 Y HN 0.465 8.814 8.280 0.306 0.115 0.492 29 A N -0.559 122.395 122.820 0.223 0.000 1.873 29 A HA -0.416 3.928 4.320 0.040 0.000 0.218 29 A C 2.176 179.698 177.584 -0.103 0.000 1.193 29 A CA 3.219 55.305 52.037 0.083 0.000 0.629 29 A CB -0.600 18.530 19.000 0.216 0.000 0.826 29 A HN 0.279 8.649 8.150 0.367 0.000 0.447 30 L N -3.493 117.773 121.223 0.072 0.000 2.109 30 L HA -0.211 4.168 4.340 0.064 0.000 0.207 30 L C 2.207 179.141 176.870 0.108 0.000 1.086 30 L CA 2.501 57.426 54.840 0.143 0.000 0.760 30 L CB -1.500 40.789 42.059 0.382 0.000 0.910 30 L HN -0.006 8.320 8.230 0.160 0.000 0.437 31 Y N 1.194 121.510 120.300 0.027 0.000 2.114 31 Y HA -0.522 4.106 4.550 0.129 0.000 0.284 31 Y C 2.166 177.916 175.900 -0.250 0.000 1.143 31 Y CA 3.761 61.836 58.100 -0.042 0.000 1.135 31 Y CB -0.116 38.283 38.460 -0.101 0.000 0.980 31 Y HN 0.360 8.707 8.280 0.290 0.107 0.499 32 K N -2.181 117.685 120.400 -0.890 0.000 2.103 32 K HA -0.416 3.198 4.320 -1.177 0.000 0.207 32 K C 2.513 178.522 176.600 -0.984 0.000 1.048 32 K CA 2.401 57.845 56.287 -1.406 0.000 0.930 32 K CB -1.061 29.842 32.500 -2.662 0.000 0.716 32 K HN 0.283 8.053 8.250 -0.799 0.000 0.444 33 Q N -0.723 118.676 119.800 -0.669 0.000 1.998 33 Q HA -0.357 4.163 4.340 0.301 0.000 0.209 33 Q C 2.128 177.966 176.000 -0.270 0.000 1.002 33 Q CA 3.382 59.100 55.803 -0.141 0.000 0.858 33 Q CB -0.025 28.664 28.738 -0.082 0.000 0.932 33 Q HN -0.179 7.635 8.270 -0.760 0.000 0.416 34 A N -5.348 117.126 122.820 -0.576 0.000 2.072 34 A HA -0.107 3.883 4.320 -0.549 0.000 0.216 34 A C 1.642 178.847 177.584 -0.632 0.000 1.156 34 A CA 1.764 53.282 52.037 -0.864 0.000 0.701 34 A CB -0.274 17.640 19.000 -1.810 0.000 0.816 34 A HN -0.464 7.332 8.150 -0.591 0.000 0.458 35 T N -0.018 114.265 114.554 -0.452 0.000 2.614 35 T HA -0.291 4.002 4.350 -0.096 0.000 0.263 35 T C 1.766 176.346 174.700 -0.200 0.000 1.055 35 T CA 3.904 65.822 62.100 -0.303 0.000 1.162 35 T CB 0.496 68.973 68.868 -0.652 0.000 0.863 35 T HN -0.201 7.729 8.240 -0.517 0.000 0.414 36 V N -4.377 115.442 119.914 -0.160 0.000 2.878 36 V HA 0.118 4.221 4.120 -0.029 0.000 0.250 36 V C 1.259 177.351 176.094 -0.003 0.000 1.075 36 V CA -0.359 61.929 62.300 -0.021 0.000 1.096 36 V CB 0.533 32.416 31.823 0.099 0.000 0.724 36 V HN -0.357 7.703 8.190 -0.216 0.000 0.467 37 G N -0.868 107.920 108.800 -0.021 0.000 2.217 37 G HA2 -0.286 3.762 3.960 -0.084 0.000 0.246 37 G HA3 -0.286 3.643 3.960 -0.052 0.000 0.246 37 G C -1.429 173.477 174.900 0.011 0.000 0.990 37 G CA 0.618 45.696 45.100 -0.037 0.000 0.627 37 G HN -0.044 8.215 8.290 -0.052 0.000 0.522 38 D N -2.025 118.413 120.400 0.064 0.000 2.570 38 D HA 0.374 5.155 4.640 -0.029 -0.159 0.244 38 D C -1.069 175.200 176.300 -0.051 0.000 1.178 38 D CA -1.138 52.864 54.000 0.003 0.000 0.881 38 D CB 4.321 45.115 40.800 -0.009 0.000 1.453 38 D HN -0.610 7.766 8.370 0.127 0.069 0.447 39 N N 0.916 119.461 118.700 -0.258 0.000 2.386 39 N HA -0.271 3.905 4.740 -0.939 0.000 0.273 39 N C -0.922 174.501 175.510 -0.145 0.000 1.331 39 N CA 1.105 53.899 53.050 -0.428 0.000 0.891 39 N CB -0.257 38.008 38.487 -0.371 0.000 1.139 39 N HN 0.092 8.332 8.380 -0.233 0.000 0.487 40 D N 3.468 123.810 120.400 -0.096 0.000 2.999 40 D HA -0.079 4.604 4.640 0.071 0.000 0.273 40 D C 0.242 176.629 176.300 0.146 0.000 1.485 40 D CA 1.211 55.272 54.000 0.103 0.000 1.101 40 D CB 1.545 42.500 40.800 0.258 0.000 1.109 40 D HN 0.175 8.300 8.370 -0.408 0.000 0.368 41 K N 1.024 121.585 120.400 0.268 0.000 2.180 41 K HA 0.114 4.463 4.320 0.048 0.000 0.250 41 K C -0.370 176.126 176.600 -0.173 0.000 1.135 41 K CA -1.195 55.173 56.287 0.135 0.000 1.037 41 K CB -1.482 31.156 32.500 0.229 0.000 1.624 41 K HN 0.084 8.590 8.250 0.427 0.000 0.382 42 E N 4.470 124.516 120.200 -0.256 0.000 2.773 42 E HA -0.072 3.408 4.350 -1.450 0.000 0.302 42 E C -0.989 175.259 176.600 -0.587 0.000 1.574 42 E CA 0.125 56.150 56.400 -0.626 0.000 1.775 42 E CB -0.964 28.590 29.700 -0.244 0.000 1.413 42 E HN -0.082 8.225 8.360 -0.088 0.000 0.471 43 K N 1.207 121.234 120.400 -0.622 0.000 2.865 43 K HA 0.347 4.371 4.320 -0.493 0.000 0.259 43 K C -2.152 174.192 176.600 -0.427 0.000 1.236 43 K CA -2.578 53.433 56.287 -0.461 0.000 1.024 43 K CB 1.039 33.379 32.500 -0.267 0.000 1.344 43 K HN -0.113 7.597 8.250 -0.722 0.107 0.558 44 P HA 0.195 4.512 4.420 -0.172 0.000 0.274 44 P C -0.613 176.544 177.300 -0.238 0.000 1.231 44 P CA -0.617 62.324 63.100 -0.265 0.000 0.790 44 P CB 1.161 32.763 31.700 -0.163 0.000 0.951 45 G N -2.120 106.549 108.800 -0.219 0.000 2.553 45 G HA2 0.056 3.832 3.960 -0.307 0.000 0.278 45 G HA3 0.056 3.777 3.960 -0.399 0.000 0.278 45 G C 0.559 175.214 174.900 -0.408 0.000 1.349 45 G CA -1.244 43.654 45.100 -0.336 0.000 1.037 45 G HN 0.062 8.257 8.290 -0.157 0.000 0.508 46 I N -2.966 117.218 120.570 -0.644 0.000 2.556 46 I HA -0.022 3.971 4.170 -0.295 0.000 0.251 46 I C -0.301 175.602 176.117 -0.356 0.000 1.105 46 I CA 1.820 62.844 61.300 -0.459 0.000 1.436 46 I CB 0.495 38.270 38.000 -0.375 0.000 1.139 46 I HN 0.075 7.710 8.210 -0.957 0.000 0.438 47 F N -4.279 115.653 119.950 -0.031 0.000 2.765 47 F HA 0.281 4.791 4.527 -0.027 0.000 0.302 47 F C -0.088 175.697 175.800 -0.025 0.000 1.111 47 F CA -1.689 56.297 58.000 -0.024 0.000 1.359 47 F CB -0.989 38.003 39.000 -0.014 0.000 1.097 47 F HN -0.512 6.653 8.300 -1.891 0.000 0.577 48 N N 3.744 122.360 118.700 -0.139 0.000 3.254 48 N HA 0.099 4.939 4.740 0.167 0.000 0.308 48 N C 0.144 175.640 175.510 -0.023 0.000 1.281 48 N CA -0.692 52.348 53.050 -0.017 0.000 1.212 48 N CB -2.072 36.347 38.487 -0.114 0.000 1.478 48 N HN 0.148 8.175 8.380 -0.416 0.104 0.548 49 M N 1.461 121.066 119.600 0.008 0.000 2.213 49 M HA -0.326 4.050 4.480 -0.173 0.000 0.263 49 M C 1.065 177.362 176.300 -0.006 0.000 1.062 49 M CA 3.581 58.846 55.300 -0.060 0.000 1.105 49 M CB -0.648 31.950 32.600 -0.004 0.000 1.385 49 M HN -0.074 8.185 8.290 0.070 0.074 0.417 50 K N -0.810 119.646 120.400 0.092 0.000 2.002 50 K HA -0.362 4.094 4.320 0.225 0.000 0.209 50 K C 1.938 178.586 176.600 0.080 0.000 1.048 50 K CA 2.942 59.306 56.287 0.128 0.000 0.930 50 K CB -1.088 31.468 32.500 0.093 0.000 0.714 50 K HN -0.221 8.067 8.250 0.091 0.016 0.438 51 D N 0.525 120.945 120.400 0.033 0.000 2.144 51 D HA -0.155 4.449 4.640 -0.061 0.000 0.200 51 D C 2.569 178.921 176.300 0.086 0.000 0.978 51 D CA 2.793 56.805 54.000 0.020 0.000 0.833 51 D CB -0.523 40.300 40.800 0.038 0.000 0.961 51 D HN -0.704 7.885 8.370 0.039 -0.195 0.470 52 R N -0.684 119.832 120.500 0.027 0.000 2.105 52 R HA -0.396 4.017 4.340 0.122 0.000 0.239 52 R C 2.581 178.920 176.300 0.065 0.000 1.135 52 R CA 3.585 59.696 56.100 0.018 0.000 0.967 52 R CB -0.077 30.133 30.300 -0.151 0.000 0.861 52 R HN 0.289 8.542 8.270 -0.027 0.000 0.442 53 Y N -0.996 119.356 120.300 0.086 0.000 2.184 53 Y HA -0.295 4.309 4.550 0.090 0.000 0.290 53 Y C 2.090 178.036 175.900 0.076 0.000 1.129 53 Y CA 2.800 60.945 58.100 0.075 0.000 1.144 53 Y CB -0.533 37.953 38.460 0.042 0.000 0.995 53 Y HN -0.525 7.707 8.280 0.066 0.088 0.513 54 K N 0.020 120.522 120.400 0.170 0.000 2.063 54 K HA -0.353 4.010 4.320 0.072 0.000 0.208 54 K C 2.222 178.937 176.600 0.191 0.000 1.048 54 K CA 3.692 59.973 56.287 -0.010 0.000 0.928 54 K CB -0.600 31.565 32.500 -0.558 0.000 0.713 54 K HN -0.284 8.048 8.250 0.137 0.000 0.442 55 W N -0.677 120.728 121.300 0.175 0.000 2.402 55 W HA -0.300 4.829 4.660 0.780 0.000 0.286 55 W C 1.466 178.145 176.519 0.267 0.000 1.221 55 W CA 4.563 62.136 57.345 0.380 0.000 1.257 55 W CB 0.347 29.948 29.460 0.235 0.000 1.120 55 W HN 0.663 8.931 8.180 0.334 0.113 0.551 56 E N 0.103 120.466 120.200 0.272 0.000 2.072 56 E HA -0.426 3.995 4.350 0.119 0.000 0.190 56 E C 1.894 178.546 176.600 0.087 0.000 0.982 56 E CA 3.061 59.559 56.400 0.163 0.000 0.803 56 E CB -0.385 29.445 29.700 0.217 0.000 0.755 56 E HN -0.460 7.976 8.360 0.327 0.120 0.453 57 A N -1.438 121.476 122.820 0.157 0.000 2.121 57 A HA -0.166 4.220 4.320 0.111 0.000 0.218 57 A C 0.895 178.585 177.584 0.178 0.000 1.154 57 A CA 2.320 54.447 52.037 0.151 0.000 0.679 57 A CB -0.743 18.360 19.000 0.173 0.000 0.795 57 A HN -0.274 8.000 8.150 0.208 0.000 0.458 58 W N -0.784 120.466 121.300 -0.083 0.000 2.539 58 W HA -0.077 4.527 4.660 -0.094 0.000 0.299 58 W C 1.163 177.489 176.519 -0.322 0.000 1.165 58 W CA 0.074 57.305 57.345 -0.191 0.000 1.400 58 W CB 0.591 29.913 29.460 -0.229 0.000 1.123 58 W HN -0.736 7.384 8.180 0.198 0.179 0.533 59 E N 0.286 120.131 120.200 -0.590 0.000 2.267 59 E HA -0.461 3.388 4.350 -0.835 0.000 0.197 59 E C 2.660 179.100 176.600 -0.267 0.000 0.998 59 E CA 3.079 59.097 56.400 -0.637 0.000 0.830 59 E CB -0.723 28.585 29.700 -0.654 0.000 0.751 59 E HN 0.253 8.222 8.360 -0.652 0.000 0.491 60 N N 0.659 119.284 118.700 -0.124 0.000 2.192 60 N HA -0.267 4.450 4.740 -0.039 0.000 0.188 60 N C 1.369 176.854 175.510 -0.042 0.000 1.013 60 N CA 2.605 55.628 53.050 -0.045 0.000 0.863 60 N CB 0.215 38.709 38.487 0.011 0.000 0.990 60 N HN -0.360 7.931 8.380 -0.098 0.030 0.430 61 L N -2.674 118.522 121.223 -0.046 0.000 3.014 61 L HA 0.249 4.574 4.340 -0.025 0.000 0.263 61 L C 0.377 177.206 176.870 -0.068 0.000 1.207 61 L CA -1.441 53.383 54.840 -0.025 0.000 1.017 61 L CB 0.255 42.335 42.059 0.035 0.000 1.360 61 L HN -0.041 8.009 8.230 -0.056 0.146 0.560 62 K N 1.412 121.714 120.400 -0.164 0.000 2.184 62 K HA -0.422 3.693 4.320 -0.342 0.000 0.210 62 K C 1.218 177.743 176.600 -0.125 0.000 1.048 62 K CA 3.470 59.627 56.287 -0.216 0.000 0.931 62 K CB -1.010 31.360 32.500 -0.217 0.000 0.718 62 K HN -0.482 7.465 8.250 -0.199 0.183 0.465 63 G N -2.179 106.575 108.800 -0.076 0.000 2.727 63 G HA2 0.108 4.036 3.960 -0.054 0.000 0.203 63 G HA3 0.108 4.040 3.960 -0.046 0.000 0.203 63 G C 0.037 174.912 174.900 -0.040 0.000 1.117 63 G CA 0.366 45.434 45.100 -0.053 0.000 0.817 63 G HN 0.274 8.487 8.290 -0.070 0.036 0.553 64 K N -0.039 120.339 120.400 -0.035 0.000 2.374 64 K HA 0.181 4.481 4.320 -0.033 0.000 0.196 64 K C 1.822 178.401 176.600 -0.035 0.000 1.023 64 K CA 0.495 56.763 56.287 -0.031 0.000 1.103 64 K CB 0.143 32.629 32.500 -0.024 0.000 0.848 64 K HN -0.649 7.579 8.250 -0.036 0.000 0.528 65 S N 2.455 118.138 115.700 -0.029 0.000 2.425 65 S HA -0.514 3.953 4.470 -0.005 0.000 0.256 65 S C 1.433 175.982 174.600 -0.085 0.000 1.101 65 S CA 4.451 62.637 58.200 -0.022 0.000 1.188 65 S CB -0.716 62.501 63.200 0.027 0.000 1.085 65 S HN 0.041 8.267 8.310 -0.027 0.068 0.439 66 Q N 0.852 120.583 119.800 -0.116 0.000 2.135 66 Q HA -0.421 3.739 4.340 -0.300 0.000 0.204 66 Q C 2.216 178.112 176.000 -0.173 0.000 0.981 66 Q CA 3.291 58.979 55.803 -0.192 0.000 0.856 66 Q CB -0.110 28.538 28.738 -0.150 0.000 0.902 66 Q HN 0.133 8.352 8.270 -0.085 0.000 0.425 67 E N -2.526 117.614 120.200 -0.100 0.000 2.112 67 E HA -0.207 4.100 4.350 -0.072 0.000 0.190 67 E C 2.014 178.583 176.600 -0.051 0.000 0.979 67 E CA 2.644 59.004 56.400 -0.068 0.000 0.814 67 E CB -0.157 29.516 29.700 -0.044 0.000 0.762 67 E HN -0.401 7.887 8.360 -0.081 0.024 0.460 68 D N -0.291 120.084 120.400 -0.043 0.000 2.216 68 D HA -0.131 4.508 4.640 -0.003 0.000 0.208 68 D C 1.650 177.947 176.300 -0.004 0.000 0.960 68 D CA 3.301 57.293 54.000 -0.013 0.000 0.861 68 D CB 0.006 40.806 40.800 0.000 0.000 0.985 68 D HN -0.777 7.563 8.370 -0.049 0.000 0.493 69 A N 0.589 123.380 122.820 -0.049 0.000 1.849 69 A HA -0.369 3.988 4.320 0.063 0.000 0.217 69 A C 1.348 178.931 177.584 -0.001 0.000 1.202 69 A CA 3.620 55.629 52.037 -0.047 0.000 0.629 69 A CB -0.538 18.320 19.000 -0.238 0.000 0.834 69 A HN 0.329 8.431 8.150 -0.081 0.000 0.447 70 E N -3.402 116.710 120.200 -0.148 0.000 2.208 70 E HA -0.427 3.954 4.350 0.052 0.000 0.202 70 E C 2.128 178.796 176.600 0.113 0.000 1.014 70 E CA 2.800 59.189 56.400 -0.018 0.000 0.819 70 E CB -0.718 28.923 29.700 -0.098 0.000 0.735 70 E HN -0.330 7.860 8.360 -0.284 0.000 0.469 71 K N -1.738 118.708 120.400 0.077 0.000 2.166 71 K HA -0.065 4.306 4.320 0.085 0.000 0.201 71 K C 2.506 179.165 176.600 0.098 0.000 1.052 71 K CA 2.391 58.725 56.287 0.079 0.000 0.969 71 K CB 0.264 32.789 32.500 0.042 0.000 0.761 71 K HN -0.882 7.365 8.250 0.040 0.027 0.459 72 E N -0.406 119.860 120.200 0.110 0.000 2.208 72 E HA -0.233 4.159 4.350 0.070 0.000 0.193 72 E C 2.100 178.784 176.600 0.141 0.000 0.988 72 E CA 2.038 58.502 56.400 0.106 0.000 0.828 72 E CB -0.123 29.637 29.700 0.100 0.000 0.763 72 E HN -0.445 7.976 8.360 0.102 0.000 0.478 73 Y N 0.787 121.152 120.300 0.109 0.000 2.184 73 Y HA -0.311 4.325 4.550 0.144 0.000 0.290 73 Y C 1.400 177.370 175.900 0.115 0.000 1.129 73 Y CA 3.821 62.019 58.100 0.162 0.000 1.144 73 Y CB 0.266 38.939 38.460 0.354 0.000 0.995 73 Y HN 0.091 8.549 8.280 0.345 0.029 0.513 74 I N -0.605 120.095 120.570 0.217 0.000 2.143 74 I HA -0.623 3.605 4.170 0.097 0.000 0.245 74 I C 0.477 176.589 176.117 -0.009 0.000 1.068 74 I CA 3.756 65.113 61.300 0.095 0.000 1.326 74 I CB -0.049 38.019 38.000 0.112 0.000 1.028 74 I HN -0.399 8.006 8.210 0.325 0.000 0.412 75 A N -3.399 119.418 122.820 -0.005 0.000 2.119 75 A HA -0.141 4.162 4.320 -0.028 0.000 0.216 75 A C 1.771 179.314 177.584 -0.068 0.000 1.152 75 A CA 2.193 54.213 52.037 -0.028 0.000 0.708 75 A CB -0.704 18.294 19.000 -0.005 0.000 0.805 75 A HN 0.089 8.259 8.150 0.033 0.000 0.460 76 L N -1.520 119.628 121.223 -0.124 0.000 2.034 76 L HA -0.352 3.924 4.340 -0.107 0.000 0.203 76 L C 1.869 178.619 176.870 -0.199 0.000 1.074 76 L CA 2.583 57.323 54.840 -0.168 0.000 0.748 76 L CB 0.201 42.111 42.059 -0.248 0.000 0.905 76 L HN -0.648 7.348 8.230 -0.139 0.151 0.439 77 V N -1.698 118.027 119.914 -0.316 0.000 2.667 77 V HA -0.585 3.417 4.120 -0.196 0.000 0.252 77 V C 1.501 177.526 176.094 -0.115 0.000 1.065 77 V CA 4.650 66.802 62.300 -0.247 0.000 1.083 77 V CB -0.264 31.344 31.823 -0.358 0.000 0.692 77 V HN 0.254 8.183 8.190 -0.436 0.000 0.468 78 D N -0.270 120.075 120.400 -0.091 0.000 2.144 78 D HA -0.251 4.362 4.640 -0.044 0.000 0.200 78 D C 2.092 178.349 176.300 -0.072 0.000 0.978 78 D CA 4.277 58.242 54.000 -0.058 0.000 0.833 78 D CB 0.035 40.813 40.800 -0.037 0.000 0.961 78 D HN 0.067 8.379 8.370 -0.097 0.000 0.470 79 Q N -2.082 117.664 119.800 -0.089 0.000 2.435 79 Q HA -0.093 4.187 4.340 -0.100 0.000 0.207 79 Q C 1.378 177.276 176.000 -0.170 0.000 0.956 79 Q CA 1.964 57.702 55.803 -0.109 0.000 0.917 79 Q CB -0.292 28.390 28.738 -0.093 0.000 0.997 79 Q HN -0.582 7.634 8.270 -0.090 0.000 0.497 80 L N -1.606 119.518 121.223 -0.165 0.000 2.102 80 L HA -0.124 3.901 4.340 -0.525 0.000 0.202 80 L C 1.995 178.736 176.870 -0.214 0.000 1.076 80 L CA 2.240 56.935 54.840 -0.241 0.000 0.761 80 L CB 0.415 42.488 42.059 0.023 0.000 0.921 80 L HN -0.731 7.275 8.230 -0.118 0.152 0.444 81 I N -1.172 119.381 120.570 -0.029 0.000 2.335 81 I HA -0.604 3.641 4.170 0.125 0.000 0.251 81 I C 1.784 177.875 176.117 -0.043 0.000 1.129 81 I CA 4.149 65.460 61.300 0.019 0.000 1.402 81 I CB -0.469 37.540 38.000 0.016 0.000 1.069 81 I HN 0.596 8.678 8.210 -0.031 0.109 0.424 82 A N -1.283 121.478 122.820 -0.097 0.000 1.978 82 A HA -0.268 4.013 4.320 -0.065 0.000 0.220 82 A C 1.097 178.596 177.584 -0.141 0.000 1.170 82 A CA 2.820 54.795 52.037 -0.103 0.000 0.636 82 A CB -0.785 18.154 19.000 -0.103 0.000 0.810 82 A HN -0.396 7.688 8.150 -0.102 0.005 0.448 83 K N -3.805 116.427 120.400 -0.281 0.000 2.166 83 K HA -0.095 4.107 4.320 -0.198 0.000 0.201 83 K C 1.299 177.810 176.600 -0.148 0.000 1.052 83 K CA 2.326 58.413 56.287 -0.332 0.000 0.969 83 K CB 0.721 32.790 32.500 -0.718 0.000 0.761 83 K HN -0.245 7.610 8.250 -0.391 0.160 0.459 84 Y N -4.305 115.977 120.300 -0.030 0.000 2.481 84 Y HA 0.151 4.685 4.550 -0.026 0.000 0.258 84 Y C 1.654 177.538 175.900 -0.028 0.000 1.103 84 Y CA -1.014 57.068 58.100 -0.030 0.000 1.287 84 Y CB 0.370 38.808 38.460 -0.037 0.000 1.108 84 Y HN -0.242 7.859 8.280 -0.128 0.102 0.529 85 S N 1.013 116.779 115.700 0.109 0.000 2.369 85 S HA -0.373 4.132 4.470 0.057 0.000 0.225 85 S C 0.330 174.956 174.600 0.042 0.000 1.043 85 S CA 3.891 62.125 58.200 0.056 0.000 1.074 85 S CB 0.121 63.335 63.200 0.025 0.000 0.962 85 S HN 0.356 8.605 8.310 0.075 0.106 0.433 86 S N 0.000 115.722 115.700 0.037 0.000 2.498 86 S HA 0.000 4.487 4.470 0.029 0.000 0.327 86 S CA 0.000 58.216 58.200 0.027 0.000 1.107 86 S CB 0.000 63.208 63.200 0.014 0.000 0.593 86 S HN 0.000 8.331 8.310 0.035 0.000 0.517