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 2afe_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMKTIQPA SVEDIQSWLI DQFAQQLDVD PDDIDMEESF DNYDLNSSKA DATA SEQUENCE LILLGRLEKW LGKELNPVLI FNYPTIAQLA KRLGELYL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.974 3.960 0.024 0.000 0.244 1 G C 0.000 174.936 174.900 0.061 0.000 0.946 1 G CA 0.000 45.120 45.100 0.034 0.000 0.502 2 S N -0.960 114.773 115.700 0.054 0.000 3.521 2 S HA -0.288 4.202 4.470 0.034 0.000 0.362 2 S C -0.816 173.833 174.600 0.082 0.000 1.044 2 S CA 0.928 59.157 58.200 0.049 0.000 1.091 2 S CB -0.955 62.261 63.200 0.028 0.000 0.908 2 S HN 0.103 8.438 8.310 0.043 0.000 0.473 3 H N -0.432 118.629 119.070 -0.015 0.000 2.771 3 H HA -0.208 4.338 4.556 -0.016 0.000 0.364 3 H C -1.300 174.005 175.328 -0.037 0.000 1.133 3 H CA 0.722 56.758 56.048 -0.021 0.000 1.423 3 H CB 0.983 30.735 29.762 -0.017 0.000 1.425 3 H HN -0.042 8.337 8.280 0.175 0.007 0.606 4 M N 1.085 120.405 119.600 -0.466 0.000 2.721 4 M HA -0.043 4.452 4.480 -0.399 -0.254 0.114 4 M C -2.060 174.019 176.300 -0.369 0.000 0.849 4 M CA 0.164 55.246 55.300 -0.364 0.000 0.642 4 M CB 0.593 33.083 32.600 -0.183 0.000 2.803 4 M HN 0.261 8.006 8.290 -0.908 0.000 0.298 5 K N 0.733 120.865 120.400 -0.445 0.000 3.042 5 K HA 0.196 4.378 4.320 -0.230 0.000 0.351 5 K C -1.253 175.193 176.600 -0.256 0.000 1.227 5 K CA -0.148 55.974 56.287 -0.276 0.000 0.969 5 K CB 2.448 34.857 32.500 -0.152 0.000 1.306 5 K HN 0.112 8.317 8.250 -0.551 -0.286 0.407 6 T N -0.346 114.110 114.554 -0.164 0.000 2.748 6 T HA -0.016 4.259 4.350 -0.125 0.000 0.304 6 T C -0.635 174.169 174.700 0.173 0.000 1.041 6 T CA 0.300 62.375 62.100 -0.042 0.000 1.033 6 T CB 0.464 69.319 68.868 -0.022 0.000 0.995 6 T HN 0.144 8.297 8.240 -0.145 0.000 0.536 7 I N -1.702 119.105 120.570 0.395 0.000 3.420 7 I HA 0.223 4.582 4.170 0.315 0.000 0.154 7 I C -1.584 174.945 176.117 0.687 0.000 0.455 7 I CA -0.855 60.714 61.300 0.449 0.000 2.981 7 I CB 1.467 39.700 38.000 0.389 0.000 1.407 7 I HN 0.055 8.549 8.210 0.474 0.000 0.504 8 Q N -3.994 116.143 119.800 0.561 0.000 2.378 8 Q HA 0.391 4.594 4.340 -0.228 0.000 0.262 8 Q C -2.837 173.063 176.000 -0.167 0.000 0.978 8 Q CA -1.925 53.925 55.803 0.078 0.000 0.918 8 Q CB 0.996 29.724 28.738 -0.017 0.000 1.415 8 Q HN -0.394 8.360 8.270 0.511 -0.177 0.409 9 P HA -0.038 4.199 4.420 -0.305 0.000 0.266 9 P C -1.723 175.418 177.300 -0.266 0.000 1.419 9 P CA 0.182 62.937 63.100 -0.575 0.000 1.112 9 P CB -0.494 30.630 31.700 -0.960 0.000 1.438 10 A N 4.318 127.075 122.820 -0.105 0.000 2.324 10 A HA 0.151 4.420 4.320 -0.086 0.000 0.220 10 A C -1.202 176.363 177.584 -0.032 0.000 1.209 10 A CA 0.808 52.809 52.037 -0.061 0.000 0.918 10 A CB 0.935 19.922 19.000 -0.020 0.000 0.959 10 A HN -0.017 8.112 8.150 -0.035 0.000 0.507 11 S N -6.184 109.506 115.700 -0.017 0.000 2.636 11 S HA 0.007 4.466 4.470 -0.018 0.000 0.266 11 S C -0.018 174.590 174.600 0.014 0.000 1.147 11 S CA -0.590 57.608 58.200 -0.004 0.000 0.815 11 S CB 1.548 64.753 63.200 0.007 0.000 1.119 11 S HN -0.922 7.378 8.310 -0.017 0.000 0.470 12 V N 2.787 122.710 119.914 0.016 0.000 2.453 12 V HA -0.364 3.775 4.120 0.032 0.000 0.252 12 V C 1.864 177.998 176.094 0.066 0.000 1.068 12 V CA 3.446 65.767 62.300 0.034 0.000 1.070 12 V CB -0.159 31.678 31.823 0.022 0.000 0.664 12 V HN 0.530 8.725 8.190 0.008 0.000 0.461 13 E N -1.325 118.910 120.200 0.058 0.000 2.097 13 E HA -0.413 3.973 4.350 0.061 0.000 0.196 13 E C 2.088 178.756 176.600 0.113 0.000 1.000 13 E CA 3.712 60.153 56.400 0.068 0.000 0.804 13 E CB -0.677 29.052 29.700 0.047 0.000 0.740 13 E HN -0.047 8.313 8.360 0.042 0.025 0.454 14 D N -0.473 120.011 120.400 0.140 0.000 2.103 14 D HA -0.134 4.643 4.640 0.229 0.000 0.199 14 D C 2.358 178.890 176.300 0.386 0.000 0.978 14 D CA 3.262 57.407 54.000 0.241 0.000 0.829 14 D CB 0.362 41.290 40.800 0.214 0.000 0.981 14 D HN -0.421 7.866 8.370 0.103 0.144 0.464 15 I N -0.197 120.574 120.570 0.336 0.000 2.208 15 I HA -0.627 3.990 4.170 0.745 0.000 0.245 15 I C 2.084 178.408 176.117 0.344 0.000 1.097 15 I CA 3.517 65.063 61.300 0.411 0.000 1.363 15 I CB -0.565 37.545 38.000 0.184 0.000 1.051 15 I HN -0.553 7.774 8.210 0.195 0.000 0.413 16 Q N 0.214 120.146 119.800 0.221 0.000 1.975 16 Q HA -0.430 4.005 4.340 0.158 0.000 0.205 16 Q C 2.801 178.902 176.000 0.168 0.000 0.990 16 Q CA 3.573 59.474 55.803 0.163 0.000 0.845 16 Q CB -0.159 28.639 28.738 0.100 0.000 0.913 16 Q HN 0.364 8.735 8.270 0.180 0.007 0.420 17 S N -0.299 115.502 115.700 0.170 0.000 2.419 17 S HA -0.293 4.240 4.470 0.105 0.000 0.235 17 S C 1.944 176.641 174.600 0.161 0.000 1.019 17 S CA 3.154 61.446 58.200 0.153 0.000 0.982 17 S CB -0.616 62.673 63.200 0.148 0.000 0.789 17 S HN -0.387 8.023 8.310 0.167 0.000 0.490 18 W N 3.796 125.078 121.300 -0.030 0.000 2.378 18 W HA -0.275 4.209 4.660 -0.292 0.000 0.313 18 W C 1.245 177.648 176.519 -0.195 0.000 1.197 18 W CA 4.911 62.094 57.345 -0.270 0.000 1.304 18 W CB -0.018 29.007 29.460 -0.724 0.000 1.148 18 W HN 0.301 8.678 8.180 0.368 0.024 0.494 19 L N -1.406 119.977 121.223 0.267 0.000 2.012 19 L HA -0.581 3.820 4.340 0.102 0.000 0.210 19 L C 2.582 179.473 176.870 0.035 0.000 1.073 19 L CA 3.548 58.497 54.840 0.182 0.000 0.748 19 L CB -0.164 42.078 42.059 0.306 0.000 0.891 19 L HN -0.033 8.448 8.230 0.418 0.000 0.431 20 I N -1.953 118.626 120.570 0.015 0.000 2.142 20 I HA -0.536 3.589 4.170 -0.074 0.000 0.240 20 I C 1.960 178.062 176.117 -0.026 0.000 1.078 20 I CA 3.450 64.739 61.300 -0.018 0.000 1.343 20 I CB -1.215 36.785 38.000 -0.001 0.000 1.046 20 I HN 0.335 8.576 8.210 0.064 0.007 0.405 21 D N 0.125 120.469 120.400 -0.093 0.000 2.117 21 D HA -0.332 4.260 4.640 -0.079 0.000 0.198 21 D C 2.076 178.209 176.300 -0.278 0.000 0.982 21 D CA 3.576 57.482 54.000 -0.157 0.000 0.828 21 D CB -0.077 40.596 40.800 -0.212 0.000 0.967 21 D HN 0.163 8.380 8.370 -0.073 0.109 0.464 22 Q N -1.619 117.896 119.800 -0.474 0.000 2.364 22 Q HA -0.251 3.762 4.340 -0.545 0.000 0.209 22 Q C 1.642 177.402 176.000 -0.399 0.000 0.977 22 Q CA 2.596 58.051 55.803 -0.580 0.000 0.885 22 Q CB -0.065 28.059 28.738 -1.023 0.000 0.941 22 Q HN -0.031 7.905 8.270 -0.557 0.000 0.464 23 F N -0.752 118.985 119.950 -0.354 0.000 2.147 23 F HA -0.206 4.141 4.527 -0.300 0.000 0.291 23 F C 0.915 176.603 175.800 -0.186 0.000 1.093 23 F CA 2.689 60.517 58.000 -0.286 0.000 1.263 23 F CB 0.409 39.221 39.000 -0.315 0.000 1.036 23 F HN -0.555 7.548 8.300 -0.020 0.185 0.481 24 A N -0.173 122.661 122.820 0.023 0.000 1.884 24 A HA -0.449 3.899 4.320 0.047 0.000 0.219 24 A C 1.492 179.035 177.584 -0.069 0.000 1.197 24 A CA 3.296 55.329 52.037 -0.007 0.000 0.637 24 A CB -0.576 18.411 19.000 -0.021 0.000 0.827 24 A HN 0.472 8.539 8.150 0.039 0.106 0.450 25 Q N -3.713 116.004 119.800 -0.138 0.000 2.436 25 Q HA -0.264 4.004 4.340 -0.122 0.000 0.209 25 Q C 2.211 178.109 176.000 -0.171 0.000 0.965 25 Q CA 1.924 57.632 55.803 -0.158 0.000 0.910 25 Q CB -0.516 28.099 28.738 -0.205 0.000 0.980 25 Q HN 0.221 8.285 8.270 -0.166 0.107 0.491 26 Q N -1.924 117.750 119.800 -0.209 0.000 2.163 26 Q HA -0.145 4.080 4.340 -0.192 0.000 0.198 26 Q C 1.428 177.350 176.000 -0.130 0.000 0.954 26 Q CA 1.894 57.570 55.803 -0.212 0.000 0.851 26 Q CB 0.858 29.389 28.738 -0.344 0.000 0.928 26 Q HN -0.269 7.678 8.270 -0.215 0.193 0.459 27 L N -4.150 117.024 121.223 -0.082 0.000 2.554 27 L HA 0.011 4.340 4.340 -0.019 0.000 0.225 27 L C 0.365 177.230 176.870 -0.007 0.000 1.104 27 L CA 0.398 55.231 54.840 -0.011 0.000 0.866 27 L CB 0.956 43.067 42.059 0.086 0.000 1.047 27 L HN -0.133 7.957 8.230 -0.089 0.086 0.468 28 D N -3.947 116.437 120.400 -0.027 0.000 3.091 28 D HA -0.285 4.331 4.640 -0.040 0.000 0.216 28 D C -0.906 175.389 176.300 -0.009 0.000 1.129 28 D CA 1.672 55.657 54.000 -0.026 0.000 0.913 28 D CB -0.680 40.105 40.800 -0.025 0.000 1.101 28 D HN -0.088 8.254 8.370 -0.047 0.000 0.426 29 V N -7.204 112.714 119.914 0.006 0.000 3.284 29 V HA 0.290 4.420 4.120 0.017 0.000 0.309 29 V C -1.419 174.686 176.094 0.018 0.000 1.190 29 V CA -2.868 59.446 62.300 0.024 0.000 1.038 29 V CB 2.666 34.523 31.823 0.057 0.000 1.198 29 V HN -0.497 7.667 8.190 0.005 0.029 0.465 30 D N -1.047 119.369 120.400 0.027 0.000 2.339 30 D HA 0.201 4.852 4.640 0.018 0.000 0.245 30 D C 0.392 176.713 176.300 0.034 0.000 1.115 30 D CA -0.921 53.094 54.000 0.026 0.000 0.917 30 D CB 0.729 41.545 40.800 0.027 0.000 1.192 30 D HN 0.110 8.501 8.370 0.036 0.000 0.428 31 P HA -0.057 4.379 4.420 0.027 0.000 0.217 31 P C 0.480 177.797 177.300 0.029 0.000 1.150 31 P CA 1.903 65.024 63.100 0.035 0.000 0.832 31 P CB 0.371 32.108 31.700 0.062 0.000 0.787 32 D N -5.790 114.629 120.400 0.030 0.000 2.371 32 D HA -0.193 4.456 4.640 0.016 0.000 0.221 32 D C 0.210 176.529 176.300 0.031 0.000 0.986 32 D CA 1.646 55.660 54.000 0.023 0.000 0.899 32 D CB -0.421 40.391 40.800 0.020 0.000 0.902 32 D HN 0.255 8.630 8.370 0.033 0.015 0.530 33 D N -2.926 117.502 120.400 0.045 0.000 2.349 33 D HA -0.006 4.670 4.640 0.061 0.000 0.215 33 D C 0.060 176.424 176.300 0.106 0.000 1.016 33 D CA 0.152 54.194 54.000 0.070 0.000 0.870 33 D CB 0.759 41.602 40.800 0.073 0.000 0.917 33 D HN -0.561 7.634 8.370 0.045 0.202 0.524 34 I N 0.207 120.813 120.570 0.059 0.000 2.416 34 I HA -0.187 4.029 4.170 0.077 0.000 0.288 34 I C -0.144 175.943 176.117 -0.051 0.000 1.051 34 I CA -2.011 59.279 61.300 -0.018 0.000 1.375 34 I CB -1.334 36.579 38.000 -0.145 0.000 1.407 34 I HN -0.469 7.599 8.210 0.035 0.163 0.516 35 D N 10.090 130.486 120.400 -0.006 0.000 2.416 35 D HA 0.116 4.767 4.640 0.019 0.000 0.240 35 D C 1.008 177.223 176.300 -0.141 0.000 1.250 35 D CA 0.538 54.542 54.000 0.007 0.000 0.967 35 D CB -0.225 40.687 40.800 0.187 0.000 1.059 35 D HN 0.192 8.654 8.370 0.154 0.000 0.512 36 M N 0.290 119.816 119.600 -0.122 0.000 2.706 36 M HA -0.310 4.086 4.480 -0.141 0.000 0.253 36 M C 0.090 176.350 176.300 -0.066 0.000 1.063 36 M CA 2.928 58.167 55.300 -0.101 0.000 1.067 36 M CB -0.185 32.383 32.600 -0.055 0.000 1.423 36 M HN -0.618 7.620 8.290 -0.087 0.000 0.530 37 E N -4.200 115.976 120.200 -0.040 0.000 2.514 37 E HA 0.110 4.433 4.350 -0.044 0.000 0.215 37 E C -0.649 175.945 176.600 -0.010 0.000 0.946 37 E CA -0.267 56.117 56.400 -0.026 0.000 1.038 37 E CB 0.720 30.418 29.700 -0.004 0.000 1.069 37 E HN 0.038 8.290 8.360 -0.024 0.093 0.503 38 E N 0.538 120.759 120.200 0.035 0.000 2.343 38 E HA 0.102 4.500 4.350 0.080 0.000 0.269 38 E C -1.279 175.380 176.600 0.098 0.000 1.047 38 E CA -1.144 55.323 56.400 0.111 0.000 0.874 38 E CB 1.341 31.198 29.700 0.261 0.000 1.033 38 E HN -0.762 7.499 8.360 0.025 0.114 0.409 39 S N 3.065 118.831 115.700 0.110 0.000 2.549 39 S HA 0.048 4.659 4.470 -0.084 -0.191 0.283 39 S C 2.053 176.848 174.600 0.326 0.000 1.320 39 S CA -0.289 57.962 58.200 0.085 0.000 1.058 39 S CB 0.500 63.741 63.200 0.069 0.000 0.882 39 S HN 0.120 8.500 8.310 0.117 0.000 0.498 40 F N 6.872 126.920 119.950 0.164 0.000 2.307 40 F HA -0.231 4.488 4.527 0.320 0.000 0.301 40 F C 1.262 177.238 175.800 0.294 0.000 1.076 40 F CA 0.015 58.179 58.000 0.273 0.000 1.383 40 F CB -1.022 38.151 39.000 0.289 0.000 1.055 40 F HN 0.968 9.146 8.300 -0.021 0.109 0.526 41 D N -3.385 117.248 120.400 0.387 0.000 2.310 41 D HA -0.176 4.624 4.640 0.267 0.000 0.212 41 D C 0.960 177.394 176.300 0.223 0.000 0.965 41 D CA 2.266 56.426 54.000 0.266 0.000 0.879 41 D CB -0.256 40.655 40.800 0.185 0.000 0.921 41 D HN -0.684 7.823 8.370 0.315 0.052 0.510 42 N N -2.611 116.245 118.700 0.260 0.000 2.405 42 N HA -0.038 4.764 4.740 0.103 0.000 0.175 42 N C 0.166 175.753 175.510 0.129 0.000 1.051 42 N CA 0.359 53.507 53.050 0.162 0.000 0.899 42 N CB 1.068 39.630 38.487 0.125 0.000 1.000 42 N HN -0.406 8.016 8.380 0.336 0.159 0.451 43 Y N 0.059 120.472 120.300 0.188 0.000 2.230 43 Y HA -0.112 4.523 4.550 0.143 0.000 0.354 43 Y C 0.188 176.158 175.900 0.116 0.000 1.343 43 Y CA 0.692 58.906 58.100 0.189 0.000 1.693 43 Y CB 0.697 39.379 38.460 0.369 0.000 1.553 43 Y HN -0.778 7.773 8.280 0.652 0.121 0.599 44 D N -1.608 118.928 120.400 0.226 0.000 2.403 44 D HA -0.140 4.531 4.640 0.052 0.000 0.227 44 D C 1.230 177.546 176.300 0.026 0.000 0.995 44 D CA 1.489 55.531 54.000 0.071 0.000 0.928 44 D CB -0.494 40.314 40.800 0.013 0.000 0.887 44 D HN 0.171 8.720 8.370 0.300 0.000 0.529 45 L N -0.362 120.901 121.223 0.067 0.000 2.855 45 L HA -0.187 4.113 4.340 -0.066 0.000 0.257 45 L C -0.270 176.653 176.870 0.089 0.000 1.206 45 L CA -0.484 54.376 54.840 0.033 0.000 1.042 45 L CB -2.402 39.713 42.059 0.094 0.000 1.321 45 L HN -0.264 7.970 8.230 0.192 0.111 0.417 46 N N 0.122 118.864 118.700 0.071 0.000 2.204 46 N HA -0.467 4.326 4.740 0.088 0.000 0.192 46 N C 0.081 175.647 175.510 0.094 0.000 0.938 46 N CA 3.072 56.167 53.050 0.076 0.000 0.904 46 N CB 0.231 38.745 38.487 0.045 0.000 1.069 46 N HN -0.195 8.070 8.380 0.050 0.145 0.711 47 S N -5.605 110.146 115.700 0.086 0.000 4.428 47 S HA 0.090 4.652 4.470 0.155 0.000 0.199 47 S C 0.322 174.983 174.600 0.101 0.000 1.156 47 S CA 0.068 58.337 58.200 0.116 0.000 1.134 47 S CB 0.167 63.430 63.200 0.106 0.000 1.531 47 S HN 0.088 8.436 8.310 0.063 0.000 0.551 48 S N 2.206 117.947 115.700 0.068 0.000 2.447 48 S HA -0.194 4.318 4.470 0.069 0.000 0.233 48 S C 1.921 176.539 174.600 0.030 0.000 1.006 48 S CA 2.422 60.654 58.200 0.053 0.000 0.957 48 S CB -0.079 63.144 63.200 0.038 0.000 0.773 48 S HN 0.192 8.537 8.310 0.058 0.000 0.507 49 K N 2.783 123.191 120.400 0.014 0.000 2.107 49 K HA -0.343 3.951 4.320 -0.044 0.000 0.211 49 K C 1.546 178.132 176.600 -0.024 0.000 1.049 49 K CA 2.517 58.788 56.287 -0.027 0.000 0.927 49 K CB -0.617 31.852 32.500 -0.052 0.000 0.714 49 K HN -0.222 8.009 8.250 0.024 0.032 0.452 50 A N -1.122 121.712 122.820 0.024 0.000 1.917 50 A HA -0.263 4.076 4.320 0.031 0.000 0.219 50 A C 2.334 179.935 177.584 0.028 0.000 1.182 50 A CA 3.065 55.127 52.037 0.042 0.000 0.633 50 A CB -0.838 18.212 19.000 0.083 0.000 0.819 50 A HN -0.408 7.759 8.150 0.054 0.015 0.448 51 L N -3.590 117.649 121.223 0.027 0.000 2.093 51 L HA -0.232 4.126 4.340 0.031 0.000 0.208 51 L C 2.476 179.360 176.870 0.023 0.000 1.085 51 L CA 2.612 57.469 54.840 0.028 0.000 0.755 51 L CB -1.379 40.699 42.059 0.031 0.000 0.904 51 L HN -0.317 7.835 8.230 0.033 0.098 0.435 52 I N -0.461 120.111 120.570 0.004 0.000 2.091 52 I HA -0.489 3.683 4.170 0.004 0.000 0.239 52 I C 2.309 178.431 176.117 0.009 0.000 1.061 52 I CA 4.237 65.533 61.300 -0.007 0.000 1.317 52 I CB -0.247 37.727 38.000 -0.042 0.000 1.031 52 I HN -0.904 7.304 8.210 -0.005 0.000 0.401 53 L N -1.585 119.632 121.223 -0.010 0.000 2.240 53 L HA -0.179 4.174 4.340 0.022 0.000 0.211 53 L C 1.704 178.661 176.870 0.145 0.000 1.106 53 L CA 1.957 56.810 54.840 0.021 0.000 0.793 53 L CB -0.325 41.674 42.059 -0.101 0.000 0.927 53 L HN -0.753 7.452 8.230 -0.042 0.000 0.446 54 L N -0.237 121.049 121.223 0.104 0.000 1.970 54 L HA -0.446 3.976 4.340 0.137 0.000 0.212 54 L C 1.844 178.779 176.870 0.108 0.000 1.071 54 L CA 3.849 58.755 54.840 0.109 0.000 0.751 54 L CB -0.673 41.426 42.059 0.067 0.000 0.889 54 L HN 0.635 8.802 8.230 0.062 0.101 0.432 55 G N -3.964 104.887 108.800 0.084 0.000 2.586 55 G HA2 -0.258 3.746 3.960 0.073 0.000 0.215 55 G HA3 -0.258 3.739 3.960 0.061 0.000 0.215 55 G C 0.292 175.257 174.900 0.108 0.000 1.128 55 G CA 1.432 46.580 45.100 0.079 0.000 0.774 55 G HN 0.132 8.353 8.290 0.065 0.109 0.543 56 R N 0.194 120.790 120.500 0.161 0.000 2.052 56 R HA -0.029 4.435 4.340 0.206 0.000 0.224 56 R C 1.622 178.096 176.300 0.290 0.000 1.149 56 R CA 2.015 58.271 56.100 0.260 0.000 0.962 56 R CB 0.027 30.514 30.300 0.312 0.000 0.856 56 R HN -0.703 7.472 8.270 0.160 0.191 0.433 57 L N 0.367 121.766 121.223 0.293 0.000 1.971 57 L HA -0.401 3.580 4.340 -0.599 0.000 0.215 57 L C 1.613 178.437 176.870 -0.077 0.000 1.072 57 L CA 3.217 58.024 54.840 -0.054 0.000 0.758 57 L CB -0.500 41.609 42.059 0.084 0.000 0.889 57 L HN 0.338 8.701 8.230 0.411 0.113 0.433 58 E N -2.498 117.703 120.200 0.001 0.000 2.058 58 E HA -0.416 3.904 4.350 -0.051 0.000 0.194 58 E C 2.482 179.087 176.600 0.009 0.000 0.997 58 E CA 3.121 59.523 56.400 0.004 0.000 0.801 58 E CB -0.915 28.823 29.700 0.063 0.000 0.746 58 E HN 0.311 8.704 8.360 0.055 0.000 0.450 59 K N -0.003 120.428 120.400 0.052 0.000 2.097 59 K HA -0.239 4.107 4.320 0.044 0.000 0.206 59 K C 2.182 178.826 176.600 0.074 0.000 1.049 59 K CA 2.803 59.129 56.287 0.065 0.000 0.933 59 K CB -0.482 32.074 32.500 0.093 0.000 0.717 59 K HN -0.189 8.104 8.250 0.071 0.000 0.442 60 W N -0.046 121.169 121.300 -0.141 0.000 2.338 60 W HA -0.328 4.264 4.660 -0.113 0.000 0.304 60 W C 1.086 177.452 176.519 -0.256 0.000 1.212 60 W CA 3.426 60.636 57.345 -0.226 0.000 1.264 60 W CB -0.259 28.903 29.460 -0.498 0.000 1.142 60 W HN 0.057 8.161 8.180 0.182 0.185 0.512 61 L N -4.704 116.291 121.223 -0.381 0.000 2.418 61 L HA -0.171 3.727 4.340 -0.736 0.000 0.218 61 L C 1.061 177.809 176.870 -0.204 0.000 1.125 61 L CA 0.964 55.518 54.840 -0.476 0.000 0.835 61 L CB 0.601 42.334 42.059 -0.544 0.000 0.953 61 L HN -0.443 7.556 8.230 -0.206 0.107 0.454 62 G N -2.988 105.751 108.800 -0.101 0.000 2.144 62 G HA2 -0.344 3.599 3.960 -0.028 0.000 0.218 62 G HA3 -0.344 3.584 3.960 -0.054 0.000 0.218 62 G C -0.618 174.290 174.900 0.012 0.000 0.988 62 G CA -0.049 45.028 45.100 -0.038 0.000 0.659 62 G HN -0.057 8.033 8.290 -0.086 0.148 0.522 63 K N -1.133 119.301 120.400 0.057 0.000 1.850 63 K HA 0.385 4.729 4.320 0.040 0.000 0.251 63 K C -2.242 174.408 176.600 0.083 0.000 0.971 63 K CA -1.736 54.602 56.287 0.084 0.000 0.853 63 K CB 1.914 34.513 32.500 0.165 0.000 1.870 63 K HN 0.071 8.252 8.250 0.051 0.100 0.704 64 E N -2.550 117.703 120.200 0.088 0.000 2.405 64 E HA 0.216 4.608 4.350 0.069 0.000 0.249 64 E C -0.850 175.832 176.600 0.136 0.000 1.028 64 E CA -1.247 55.201 56.400 0.081 0.000 0.897 64 E CB 1.758 31.485 29.700 0.044 0.000 1.262 64 E HN -0.072 8.336 8.360 0.079 0.000 0.442 65 L N -1.571 119.714 121.223 0.103 0.000 2.205 65 L HA 0.432 4.873 4.340 0.168 0.000 0.242 65 L C -0.842 176.067 176.870 0.065 0.000 1.115 65 L CA -1.323 53.585 54.840 0.114 0.000 0.987 65 L CB 3.767 45.885 42.059 0.098 0.000 1.568 65 L HN 0.209 8.483 8.230 0.072 0.000 0.450 66 N N -1.882 116.847 118.700 0.049 0.000 2.308 66 N HA 0.346 5.099 4.740 0.022 0.000 0.283 66 N C -1.722 173.763 175.510 -0.043 0.000 1.105 66 N CA -2.191 50.871 53.050 0.021 0.000 0.840 66 N CB 2.090 40.602 38.487 0.040 0.000 1.633 66 N HN -0.101 8.312 8.380 0.056 0.000 0.476 67 P HA 0.109 4.321 4.420 -0.347 0.000 0.223 67 P C 1.287 178.179 177.300 -0.680 0.000 1.151 67 P CA 1.687 64.578 63.100 -0.349 0.000 0.787 67 P CB 0.333 31.922 31.700 -0.185 0.000 0.788 68 V N -1.752 118.043 119.914 -0.198 0.000 2.453 68 V HA -0.382 3.889 4.120 0.253 0.000 0.252 68 V C 0.885 176.961 176.094 -0.030 0.000 1.068 68 V CA 2.962 65.270 62.300 0.012 0.000 1.070 68 V CB -0.484 31.413 31.823 0.123 0.000 0.664 68 V HN -0.213 7.918 8.190 -0.047 0.030 0.461 69 L N -3.826 117.388 121.223 -0.016 0.000 2.217 69 L HA -0.234 4.316 4.340 0.350 0.000 0.211 69 L C 2.121 179.038 176.870 0.079 0.000 1.107 69 L CA 1.919 56.856 54.840 0.162 0.000 0.783 69 L CB -0.128 42.044 42.059 0.188 0.000 0.919 69 L HN -0.670 7.500 8.230 -0.052 0.029 0.442 70 I N -0.820 119.660 120.570 -0.151 0.000 2.127 70 I HA -0.352 3.870 4.170 0.087 0.000 0.241 70 I C 1.048 177.198 176.117 0.056 0.000 1.075 70 I CA 2.061 63.297 61.300 -0.106 0.000 1.334 70 I CB -0.616 37.178 38.000 -0.344 0.000 1.040 70 I HN -0.315 7.537 8.210 -0.365 0.140 0.405 71 F N -6.081 113.895 119.950 0.044 0.000 2.769 71 F HA -0.023 4.499 4.527 -0.009 0.000 0.304 71 F C -0.020 175.723 175.800 -0.096 0.000 1.158 71 F CA -2.001 55.992 58.000 -0.010 0.000 1.398 71 F CB -0.785 38.221 39.000 0.011 0.000 1.094 71 F HN -0.622 7.324 8.300 -0.457 0.079 0.553 72 N N -1.647 117.019 118.700 -0.056 0.000 2.160 72 N HA -0.034 4.498 4.740 -0.347 0.000 0.242 72 N C -1.310 173.654 175.510 -0.909 0.000 1.204 72 N CA 1.090 53.874 53.050 -0.443 0.000 0.813 72 N CB 2.388 40.614 38.487 -0.435 0.000 1.384 72 N HN -0.725 7.443 8.380 -0.017 0.202 0.476 73 Y N -1.449 118.839 120.300 -0.019 0.000 2.511 73 Y HA 0.468 4.963 4.550 -0.092 0.000 0.356 73 Y C -1.701 174.068 175.900 -0.218 0.000 1.002 73 Y CA -3.437 54.614 58.100 -0.083 0.000 1.127 73 Y CB 0.824 39.264 38.460 -0.033 0.000 1.137 73 Y HN 0.013 8.164 8.280 -0.020 0.118 0.652 74 P HA 0.163 4.248 4.420 -0.557 0.000 0.235 74 P C -1.749 174.777 177.300 -1.290 0.000 1.725 74 P CA -0.211 62.541 63.100 -0.580 0.000 0.894 74 P CB -2.108 29.480 31.700 -0.187 0.000 1.704 75 T N -7.350 106.461 114.554 -1.239 0.000 2.853 75 T HA 0.346 4.049 4.350 -1.077 0.000 0.311 75 T C 0.008 174.485 174.700 -0.372 0.000 1.307 75 T CA -2.383 59.182 62.100 -0.892 0.000 1.019 75 T CB 3.452 72.115 68.868 -0.341 0.000 1.264 75 T HN -0.719 6.974 8.240 -0.767 0.087 0.497 76 I N 2.452 123.025 120.570 0.004 0.000 2.179 76 I HA -0.408 3.927 4.170 0.276 0.000 0.242 76 I C 1.238 177.388 176.117 0.055 0.000 1.088 76 I CA 4.611 65.989 61.300 0.129 0.000 1.357 76 I CB -0.041 37.995 38.000 0.060 0.000 1.051 76 I HN 0.872 9.086 8.210 0.006 0.000 0.409 77 A N -4.741 118.083 122.820 0.006 0.000 2.248 77 A HA -0.169 4.167 4.320 0.027 0.000 0.210 77 A C -0.228 177.376 177.584 0.033 0.000 1.174 77 A CA 1.701 53.747 52.037 0.015 0.000 0.750 77 A CB -0.466 18.534 19.000 -0.000 0.000 0.780 77 A HN -0.094 7.933 8.150 -0.025 0.108 0.478 78 Q N -4.259 115.569 119.800 0.046 0.000 2.580 78 Q HA 0.116 4.542 4.340 0.144 0.000 0.239 78 Q C 1.929 178.010 176.000 0.135 0.000 0.873 78 Q CA 1.226 57.114 55.803 0.142 0.000 0.951 78 Q CB 1.359 30.198 28.738 0.169 0.000 1.172 78 Q HN -0.786 7.291 8.270 0.012 0.200 0.616 79 L N 1.412 122.707 121.223 0.120 0.000 1.976 79 L HA -0.322 4.071 4.340 0.090 0.000 0.209 79 L C 1.142 178.042 176.870 0.051 0.000 1.071 79 L CA 3.065 57.975 54.840 0.117 0.000 0.746 79 L CB -0.309 41.887 42.059 0.228 0.000 0.890 79 L HN 0.392 8.557 8.230 0.068 0.106 0.432 80 A N -1.901 120.978 122.820 0.098 0.000 1.892 80 A HA -0.483 3.894 4.320 0.094 0.000 0.218 80 A C 1.941 179.538 177.584 0.022 0.000 1.188 80 A CA 3.379 55.465 52.037 0.083 0.000 0.631 80 A CB -1.204 17.864 19.000 0.115 0.000 0.822 80 A HN 0.116 8.240 8.150 0.128 0.103 0.447 81 K N -1.164 119.243 120.400 0.011 0.000 1.987 81 K HA -0.343 3.976 4.320 -0.001 0.000 0.216 81 K C 2.562 179.120 176.600 -0.070 0.000 1.051 81 K CA 3.050 59.329 56.287 -0.013 0.000 0.942 81 K CB -0.079 32.425 32.500 0.006 0.000 0.722 81 K HN -0.645 7.624 8.250 0.032 0.000 0.444 82 R N -1.430 118.965 120.500 -0.176 0.000 2.120 82 R HA -0.195 4.002 4.340 -0.237 0.000 0.234 82 R C 2.255 178.456 176.300 -0.166 0.000 1.123 82 R CA 1.872 57.778 56.100 -0.324 0.000 0.975 82 R CB -0.353 29.364 30.300 -0.972 0.000 0.866 82 R HN -0.082 7.977 8.270 -0.172 0.108 0.446 83 L N -1.368 119.797 121.223 -0.096 0.000 2.083 83 L HA -0.255 4.191 4.340 0.178 0.000 0.209 83 L C 1.875 178.774 176.870 0.048 0.000 1.083 83 L CA 2.687 57.526 54.840 -0.001 0.000 0.752 83 L CB -0.577 41.392 42.059 -0.151 0.000 0.899 83 L HN 0.436 8.577 8.230 -0.116 0.020 0.433 84 G N -5.749 103.045 108.800 -0.010 0.000 2.708 84 G HA2 -0.230 3.726 3.960 -0.007 0.000 0.210 84 G HA3 -0.230 3.723 3.960 -0.012 0.000 0.210 84 G C 0.016 174.918 174.900 0.003 0.000 1.141 84 G CA 1.039 46.137 45.100 -0.004 0.000 0.788 84 G HN -0.147 8.031 8.290 -0.029 0.094 0.531 85 E N -1.020 119.181 120.200 0.002 0.000 2.354 85 E HA 0.084 4.424 4.350 -0.018 0.000 0.203 85 E C 1.569 178.153 176.600 -0.027 0.000 0.841 85 E CA 0.349 56.737 56.400 -0.019 0.000 1.046 85 E CB 1.155 30.828 29.700 -0.044 0.000 1.040 85 E HN -0.502 7.646 8.360 0.001 0.213 0.504 86 L N -0.011 121.207 121.223 -0.009 0.000 2.141 86 L HA -0.299 3.950 4.340 -0.151 0.000 0.209 86 L C 1.147 177.862 176.870 -0.258 0.000 1.094 86 L CA 2.934 57.703 54.840 -0.117 0.000 0.763 86 L CB 0.306 42.319 42.059 -0.077 0.000 0.908 86 L HN 0.267 8.517 8.230 0.034 0.000 0.437 87 Y N -6.054 114.186 120.300 -0.101 0.000 2.740 87 Y HA 0.053 4.542 4.550 -0.102 0.000 0.257 87 Y C 0.680 176.517 175.900 -0.106 0.000 1.064 87 Y CA 0.802 58.835 58.100 -0.112 0.000 1.351 87 Y CB 1.424 39.797 38.460 -0.146 0.000 1.439 87 Y HN -0.585 7.818 8.280 0.253 0.029 0.488 88 L N 0.000 121.269 121.223 0.077 0.000 2.949 88 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 88 L CA 0.000 54.841 54.840 0.002 0.000 0.813 88 L CB 0.000 42.045 42.059 -0.023 0.000 0.961 88 L HN 0.000 8.296 8.230 0.110 0.000 0.502