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 2kl1_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNEAKGVYVM SVLPNMPAAG RLEAGDRIAA IDGQPINTSE QIVSYVREKQ DATA SEQUENCE AGDRVRVTFI RDRKQHEAEL VLKPFPHHPN QIGLGVT 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 4.476 4.480 -0.006 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 N N -0.047 118.649 118.700 -0.007 0.000 2.471 2 N HA -0.004 4.734 4.740 -0.003 0.000 0.264 2 N C -1.563 173.945 175.510 -0.002 0.000 1.493 2 N CA -0.085 52.962 53.050 -0.005 0.000 0.932 2 N CB -0.049 38.433 38.487 -0.008 0.000 1.405 2 N HN -0.211 8.165 8.380 -0.008 0.000 0.505 3 E N -0.871 119.329 120.200 0.001 0.000 2.560 3 E HA -0.181 4.176 4.350 0.013 0.000 0.158 3 E C -0.773 175.827 176.600 0.000 0.000 1.709 3 E CA -0.187 56.218 56.400 0.007 0.000 0.653 3 E CB -0.329 29.378 29.700 0.012 0.000 1.090 3 E HN 0.172 8.533 8.360 0.002 0.000 0.355 4 A N 2.299 125.113 122.820 -0.009 0.000 1.835 4 A HA -0.258 4.049 4.320 -0.022 0.000 0.215 4 A C -0.125 177.445 177.584 -0.023 0.000 1.199 4 A CA 1.238 53.261 52.037 -0.024 0.000 0.615 4 A CB 0.365 19.341 19.000 -0.041 0.000 0.838 4 A HN -0.050 8.095 8.150 -0.008 0.000 0.444 5 K N -1.724 118.660 120.400 -0.026 0.000 5.829 5 K HA -0.306 4.010 4.320 -0.007 0.000 0.459 5 K C -0.616 175.952 176.600 -0.053 0.000 1.139 5 K CA -0.401 55.878 56.287 -0.013 0.000 1.349 5 K CB -0.706 31.814 32.500 0.033 0.000 1.801 5 K HN 0.018 8.250 8.250 -0.030 0.000 0.385 6 G N -0.353 108.361 108.800 -0.144 0.000 2.887 6 G HA2 0.452 4.366 3.960 -0.077 0.000 0.210 6 G HA3 0.452 4.322 3.960 -0.150 0.000 0.210 6 G C -1.167 173.640 174.900 -0.156 0.000 1.964 6 G CA -0.535 44.484 45.100 -0.135 0.000 0.738 6 G HN -0.256 7.889 8.290 -0.241 0.000 0.790 7 V N 1.602 121.374 119.914 -0.237 0.000 2.841 7 V HA 0.287 4.383 4.120 -0.041 0.000 0.310 7 V C -1.455 174.457 176.094 -0.303 0.000 1.090 7 V CA -0.916 61.288 62.300 -0.159 0.000 0.930 7 V CB 3.362 35.150 31.823 -0.057 0.000 1.014 7 V HN -0.245 7.792 8.190 -0.255 0.000 0.425 8 Y N 3.237 123.538 120.300 0.001 0.000 2.335 8 Y HA -0.008 4.546 4.550 0.006 0.000 0.339 8 Y C 0.234 176.129 175.900 -0.008 0.000 0.987 8 Y CA -0.907 57.193 58.100 -0.000 0.000 1.140 8 Y CB 0.408 38.867 38.460 -0.003 0.000 1.173 8 Y HN 0.040 8.474 8.280 0.257 0.000 0.486 9 V N 4.094 124.063 119.914 0.091 0.000 3.388 9 V HA -0.290 3.841 4.120 0.017 0.000 0.301 9 V C -0.898 175.226 176.094 0.051 0.000 1.160 9 V CA 1.493 63.816 62.300 0.038 0.000 1.277 9 V CB 0.783 32.601 31.823 -0.009 0.000 1.018 9 V HN -0.054 8.173 8.190 0.061 0.000 0.504 10 M N 4.065 123.677 119.600 0.020 0.000 2.731 10 M HA 0.122 4.614 4.480 0.021 0.000 0.231 10 M C 0.424 176.726 176.300 0.004 0.000 1.295 10 M CA -0.080 55.228 55.300 0.013 0.000 1.283 10 M CB 0.549 33.151 32.600 0.003 0.000 1.146 10 M HN 0.245 8.538 8.290 0.006 0.000 0.523 11 S N -3.219 112.479 115.700 -0.003 0.000 2.672 11 S HA 0.239 4.705 4.470 -0.007 0.000 0.271 11 S C -1.739 172.855 174.600 -0.010 0.000 1.171 11 S CA -0.978 57.219 58.200 -0.005 0.000 0.817 11 S CB 1.904 65.104 63.200 -0.001 0.000 1.150 11 S HN -0.485 7.823 8.310 -0.003 0.000 0.478 12 V N 2.352 122.260 119.914 -0.011 0.000 2.326 12 V HA 0.150 4.260 4.120 -0.018 0.000 0.281 12 V C -0.779 175.315 176.094 -0.000 0.000 1.015 12 V CA -0.772 61.519 62.300 -0.014 0.000 0.823 12 V CB 0.555 32.363 31.823 -0.024 0.000 1.009 12 V HN 0.216 8.401 8.190 -0.008 0.000 0.436 13 L N 8.404 129.633 121.223 0.010 0.000 2.334 13 L HA 0.528 4.879 4.340 0.017 0.000 0.277 13 L C -1.606 175.273 176.870 0.015 0.000 1.075 13 L CA -2.866 51.985 54.840 0.019 0.000 0.804 13 L CB 0.192 42.273 42.059 0.038 0.000 1.174 13 L HN 0.121 8.357 8.230 0.011 0.000 0.438 14 P HA 0.063 4.487 4.420 0.006 0.000 0.274 14 P C -0.447 176.861 177.300 0.013 0.000 1.237 14 P CA -0.353 62.753 63.100 0.010 0.000 0.793 14 P CB 0.650 32.355 31.700 0.009 0.000 0.977 15 N N -0.669 118.037 118.700 0.009 0.000 2.725 15 N HA -0.450 4.294 4.740 0.005 0.000 0.249 15 N C -1.657 173.859 175.510 0.010 0.000 1.103 15 N CA 1.307 54.362 53.050 0.008 0.000 0.707 15 N CB -0.664 37.828 38.487 0.008 0.000 1.043 15 N HN 0.290 8.674 8.380 0.006 0.000 0.553 16 M N -2.731 116.876 119.600 0.012 0.000 2.602 16 M HA 0.448 4.936 4.480 0.014 0.000 0.312 16 M C -1.412 174.895 176.300 0.013 0.000 1.181 16 M CA -2.346 52.963 55.300 0.016 0.000 0.910 16 M CB 1.928 34.544 32.600 0.027 0.000 1.723 16 M HN -0.433 7.839 8.290 0.010 0.024 0.459 17 P HA -0.147 4.282 4.420 0.015 0.000 0.225 17 P C -0.445 176.865 177.300 0.017 0.000 1.148 17 P CA 1.848 64.958 63.100 0.018 0.000 0.779 17 P CB 0.133 31.846 31.700 0.022 0.000 0.780 18 A N -3.232 119.596 122.820 0.012 0.000 2.081 18 A HA 0.009 4.325 4.320 -0.006 0.000 0.214 18 A C -0.895 176.672 177.584 -0.027 0.000 1.158 18 A CA -0.103 51.929 52.037 -0.007 0.000 0.724 18 A CB -0.408 18.588 19.000 -0.007 0.000 0.826 18 A HN 0.182 8.287 8.150 0.018 0.055 0.463 19 A N -1.799 121.013 122.820 -0.014 0.000 2.488 19 A HA -0.139 4.163 4.320 -0.030 0.000 0.249 19 A C 0.522 178.096 177.584 -0.017 0.000 1.083 19 A CA 0.781 52.807 52.037 -0.018 0.000 0.768 19 A CB -0.141 18.855 19.000 -0.007 0.000 1.017 19 A HN -0.796 7.210 8.150 -0.002 0.143 0.496 20 G N 3.696 112.480 108.800 -0.025 0.000 2.268 20 G HA2 -0.380 3.570 3.960 -0.017 0.000 0.240 20 G HA3 -0.380 3.576 3.960 -0.007 0.000 0.240 20 G C 0.165 175.057 174.900 -0.014 0.000 1.010 20 G CA 0.971 46.061 45.100 -0.016 0.000 0.618 20 G HN 0.251 8.520 8.290 -0.035 0.000 0.516 21 R N -1.130 119.356 120.500 -0.023 0.000 2.164 21 R HA 0.082 4.456 4.340 0.057 0.000 0.198 21 R C -0.748 175.464 176.300 -0.146 0.000 1.028 21 R CA 1.060 57.162 56.100 0.003 0.000 1.083 21 R CB 1.996 32.322 30.300 0.043 0.000 1.026 21 R HN -0.537 7.603 8.270 -0.033 0.110 0.514 22 L N -0.287 120.794 121.223 -0.237 0.000 2.346 22 L HA 0.166 3.963 4.340 -0.906 0.000 0.274 22 L C -2.292 174.410 176.870 -0.281 0.000 1.007 22 L CA -1.460 53.103 54.840 -0.462 0.000 0.818 22 L CB 2.700 44.554 42.059 -0.342 0.000 1.284 22 L HN 0.090 8.130 8.230 -0.138 0.107 0.424 23 E N 2.389 122.409 120.200 -0.300 0.000 2.369 23 E HA 0.302 4.587 4.350 -0.108 0.000 0.270 23 E C -1.452 175.083 176.600 -0.108 0.000 0.909 23 E CA -2.208 54.104 56.400 -0.146 0.000 0.775 23 E CB 4.353 33.996 29.700 -0.095 0.000 1.270 23 E HN -0.247 8.043 8.360 -0.459 -0.205 0.445 24 A N 0.640 123.428 122.820 -0.054 0.000 2.488 24 A HA -0.109 4.198 4.320 -0.022 0.000 0.249 24 A C 0.238 177.822 177.584 0.000 0.000 1.083 24 A CA 1.803 53.827 52.037 -0.022 0.000 0.768 24 A CB -0.000 18.994 19.000 -0.009 0.000 1.017 24 A HN 0.370 8.493 8.150 -0.046 0.000 0.496 25 G N 2.200 111.017 108.800 0.029 0.000 2.278 25 G HA2 -0.225 3.790 3.960 0.091 0.000 0.210 25 G HA3 -0.225 3.766 3.960 0.052 0.000 0.210 25 G C -0.406 174.540 174.900 0.077 0.000 1.000 25 G CA -0.210 44.929 45.100 0.064 0.000 0.635 25 G HN 0.363 8.674 8.290 0.035 0.000 0.495 26 D N 3.029 123.447 120.400 0.030 0.000 2.345 26 D HA 0.263 4.967 4.640 0.107 0.000 0.247 26 D C -0.676 175.641 176.300 0.029 0.000 1.108 26 D CA 0.477 54.505 54.000 0.048 0.000 0.894 26 D CB 0.737 41.501 40.800 -0.060 0.000 1.203 26 D HN -0.644 7.637 8.370 -0.012 0.082 0.430 27 R N -1.747 118.775 120.500 0.037 0.000 2.828 27 R HA 0.719 5.102 4.340 -0.115 -0.113 0.264 27 R C -0.914 175.392 176.300 0.009 0.000 1.022 27 R CA -1.882 54.172 56.100 -0.075 0.000 1.021 27 R CB 3.151 33.309 30.300 -0.236 0.000 1.163 27 R HN -0.430 7.895 8.270 0.093 0.000 0.494 28 I N -0.232 120.310 120.570 -0.048 0.000 2.304 28 I HA 0.320 4.698 4.170 0.080 -0.160 0.291 28 I C -0.052 176.038 176.117 -0.045 0.000 1.018 28 I CA -2.932 58.366 61.300 -0.003 0.000 1.260 28 I CB -1.419 36.569 38.000 -0.021 0.000 1.390 28 I HN -0.127 8.009 8.210 -0.122 0.000 0.475 29 A N 7.100 129.904 122.820 -0.028 0.000 2.195 29 A HA 0.042 4.322 4.320 -0.067 0.000 0.210 29 A C -1.241 176.307 177.584 -0.061 0.000 1.165 29 A CA 0.269 52.273 52.037 -0.055 0.000 0.806 29 A CB 1.204 20.168 19.000 -0.059 0.000 0.847 29 A HN 0.066 8.222 8.150 0.009 0.000 0.482 30 A N -5.311 117.473 122.820 -0.059 0.000 2.489 30 A HA 0.397 4.767 4.320 -0.092 -0.105 0.293 30 A C -2.705 174.820 177.584 -0.099 0.000 1.004 30 A CA 0.134 52.122 52.037 -0.081 0.000 0.626 30 A CB 1.938 20.895 19.000 -0.073 0.000 1.345 30 A HN -0.809 7.271 8.150 -0.040 0.045 0.447 31 I N -1.145 119.328 120.570 -0.160 0.000 2.534 31 I HA 0.400 4.569 4.170 -0.141 -0.084 0.288 31 I C -0.369 175.629 176.117 -0.199 0.000 1.077 31 I CA -0.640 60.520 61.300 -0.234 0.000 1.051 31 I CB 4.130 41.831 38.000 -0.498 0.000 1.234 31 I HN 0.649 8.646 8.210 -0.159 0.118 0.425 32 D N 6.655 127.006 120.400 -0.082 0.000 2.931 32 D HA -0.302 4.353 4.640 0.025 0.000 0.228 32 D C -0.569 175.724 176.300 -0.012 0.000 1.180 32 D CA 1.586 55.586 54.000 0.001 0.000 0.784 32 D CB -1.077 39.782 40.800 0.099 0.000 1.093 32 D HN 1.105 9.340 8.370 -0.053 0.103 0.421 33 G N -5.112 103.663 108.800 -0.042 0.000 2.195 33 G HA2 -0.343 3.594 3.960 -0.039 0.000 0.224 33 G HA3 -0.343 3.606 3.960 -0.018 0.000 0.224 33 G C 0.142 175.014 174.900 -0.045 0.000 0.990 33 G CA -0.170 44.910 45.100 -0.035 0.000 0.639 33 G HN 0.307 8.503 8.290 -0.059 0.058 0.514 34 Q N 1.690 121.446 119.800 -0.073 0.000 2.279 34 Q HA 0.394 4.708 4.340 -0.044 0.000 0.256 34 Q C -2.003 173.945 176.000 -0.087 0.000 0.937 34 Q CA -2.993 52.765 55.803 -0.075 0.000 0.933 34 Q CB 0.110 28.786 28.738 -0.103 0.000 1.189 34 Q HN 0.416 8.414 8.270 -0.097 0.214 0.417 35 P HA 0.174 4.555 4.420 -0.065 0.000 0.282 35 P C -1.429 175.835 177.300 -0.060 0.000 1.262 35 P CA -0.552 62.513 63.100 -0.058 0.000 0.773 35 P CB 0.559 32.234 31.700 -0.042 0.000 0.879 36 I N 4.279 124.808 120.570 -0.068 0.000 2.321 36 I HA 0.086 4.224 4.170 -0.054 0.000 0.291 36 I C -0.731 175.358 176.117 -0.046 0.000 0.998 36 I CA -1.930 59.334 61.300 -0.061 0.000 1.227 36 I CB -0.392 37.563 38.000 -0.075 0.000 1.368 36 I HN 0.145 8.311 8.210 -0.072 0.000 0.466 37 N N 6.056 124.737 118.700 -0.031 0.000 2.257 37 N HA 0.110 4.835 4.740 -0.026 0.000 0.200 37 N C -1.275 174.229 175.510 -0.010 0.000 1.163 37 N CA 0.168 53.205 53.050 -0.021 0.000 0.891 37 N CB 2.192 40.670 38.487 -0.015 0.000 1.067 37 N HN 0.500 8.863 8.380 -0.027 0.000 0.497 38 T N -4.313 110.236 114.554 -0.008 0.000 2.906 38 T HA 0.182 4.536 4.350 0.006 0.000 0.295 38 T C -0.698 174.003 174.700 0.002 0.000 1.075 38 T CA -1.771 60.330 62.100 0.001 0.000 1.005 38 T CB 3.010 71.880 68.868 0.004 0.000 1.136 38 T HN -0.797 7.435 8.240 -0.013 0.000 0.498 39 S N 0.613 116.318 115.700 0.008 0.000 2.406 39 S HA -0.183 4.292 4.470 0.008 0.000 0.228 39 S C 1.929 176.536 174.600 0.012 0.000 1.020 39 S CA 2.639 60.845 58.200 0.010 0.000 0.965 39 S CB 0.005 63.212 63.200 0.011 0.000 0.798 39 S HN 0.385 8.702 8.310 0.011 0.000 0.488 40 E N 1.122 121.328 120.200 0.011 0.000 2.150 40 E HA -0.216 4.142 4.350 0.012 0.000 0.193 40 E C 1.571 178.187 176.600 0.026 0.000 0.985 40 E CA 2.799 59.208 56.400 0.014 0.000 0.814 40 E CB -0.724 28.982 29.700 0.010 0.000 0.752 40 E HN 0.310 8.658 8.360 0.009 0.018 0.466 41 Q N -1.092 118.722 119.800 0.023 0.000 2.181 41 Q HA -0.243 4.120 4.340 0.038 0.000 0.205 41 Q C 1.871 177.907 176.000 0.060 0.000 0.980 41 Q CA 2.542 58.364 55.803 0.032 0.000 0.862 41 Q CB -0.514 28.229 28.738 0.009 0.000 0.905 41 Q HN -0.609 7.554 8.270 0.014 0.116 0.429 42 I N -2.530 118.071 120.570 0.052 0.000 2.546 42 I HA -0.290 3.946 4.170 0.110 0.000 0.255 42 I C 1.429 177.624 176.117 0.131 0.000 1.163 42 I CA 1.441 62.796 61.300 0.092 0.000 1.457 42 I CB -1.061 36.972 38.000 0.055 0.000 1.092 42 I HN -0.510 7.585 8.210 0.031 0.134 0.434 43 V N 0.461 120.422 119.914 0.079 0.000 2.358 43 V HA -0.402 3.756 4.120 0.062 0.000 0.246 43 V C 2.152 178.288 176.094 0.070 0.000 1.047 43 V CA 4.352 66.689 62.300 0.062 0.000 1.035 43 V CB -0.383 31.457 31.823 0.028 0.000 0.658 43 V HN -0.293 7.782 8.190 0.057 0.150 0.452 44 S N 0.992 116.740 115.700 0.080 0.000 2.368 44 S HA -0.389 4.108 4.470 0.044 0.000 0.224 44 S C 1.865 176.524 174.600 0.097 0.000 1.029 44 S CA 3.258 61.502 58.200 0.072 0.000 0.988 44 S CB -0.107 63.135 63.200 0.070 0.000 0.838 44 S HN -0.614 7.743 8.310 0.079 0.000 0.462 45 Y N 4.086 124.395 120.300 0.014 0.000 2.070 45 Y HA -0.443 4.116 4.550 0.015 0.000 0.280 45 Y C 1.602 177.516 175.900 0.023 0.000 1.148 45 Y CA 3.386 61.496 58.100 0.018 0.000 1.125 45 Y CB 0.220 38.691 38.460 0.019 0.000 0.975 45 Y HN -0.668 7.760 8.280 0.246 0.000 0.492 46 V N -5.258 114.672 119.914 0.026 0.000 2.392 46 V HA -0.549 3.470 4.120 -0.168 0.000 0.249 46 V C 1.197 177.246 176.094 -0.076 0.000 1.059 46 V CA 3.269 65.537 62.300 -0.053 0.000 1.051 46 V CB -0.375 31.494 31.823 0.078 0.000 0.658 46 V HN -0.505 7.814 8.190 0.214 0.000 0.455 47 R N -1.614 118.868 120.500 -0.030 0.000 2.091 47 R HA -0.359 3.975 4.340 -0.010 0.000 0.238 47 R C 1.677 177.942 176.300 -0.059 0.000 1.136 47 R CA 2.800 58.886 56.100 -0.024 0.000 0.959 47 R CB -0.029 30.271 30.300 -0.001 0.000 0.856 47 R HN -0.634 7.546 8.270 0.006 0.093 0.437 48 E N -3.332 116.808 120.200 -0.099 0.000 2.077 48 E HA -0.169 4.141 4.350 -0.066 0.000 0.193 48 E C 0.818 177.338 176.600 -0.133 0.000 0.989 48 E CA 1.766 58.100 56.400 -0.111 0.000 0.800 48 E CB 0.255 29.873 29.700 -0.138 0.000 0.746 48 E HN -0.454 7.750 8.360 -0.105 0.092 0.452 49 K N -1.509 118.769 120.400 -0.203 0.000 2.118 49 K HA -0.002 4.239 4.320 -0.131 0.000 0.264 49 K C -1.007 175.536 176.600 -0.095 0.000 1.000 49 K CA -1.099 55.088 56.287 -0.166 0.000 0.929 49 K CB 0.544 32.899 32.500 -0.243 0.000 1.021 49 K HN -0.570 7.433 8.250 -0.280 0.079 0.463 50 Q N -1.879 117.882 119.800 -0.066 0.000 2.576 50 Q HA 0.152 4.473 4.340 -0.033 0.000 0.249 50 Q C -0.523 175.455 176.000 -0.038 0.000 1.041 50 Q CA -1.668 54.111 55.803 -0.041 0.000 0.928 50 Q CB 1.103 29.822 28.738 -0.032 0.000 1.302 50 Q HN -0.082 8.148 8.270 -0.067 0.000 0.504 51 A N -1.917 120.882 122.820 -0.035 0.000 2.477 51 A HA -0.317 4.100 4.320 -0.052 -0.128 0.246 51 A C 0.703 178.264 177.584 -0.039 0.000 1.078 51 A CA 0.827 52.837 52.037 -0.045 0.000 0.770 51 A CB -0.466 18.503 19.000 -0.053 0.000 1.011 51 A HN 0.096 8.229 8.150 -0.029 0.000 0.494 52 G N 3.317 112.093 108.800 -0.039 0.000 2.176 52 G HA2 -0.456 3.487 3.960 -0.029 0.000 0.253 52 G HA3 -0.456 3.487 3.960 -0.027 0.000 0.253 52 G C -0.536 174.352 174.900 -0.021 0.000 0.979 52 G CA -0.136 44.946 45.100 -0.029 0.000 0.641 52 G HN 0.349 8.611 8.290 -0.046 0.000 0.530 53 D N 0.418 120.804 120.400 -0.024 0.000 2.393 53 D HA -0.002 4.627 4.640 -0.019 0.000 0.246 53 D C -1.913 174.386 176.300 -0.003 0.000 1.275 53 D CA 0.028 54.016 54.000 -0.021 0.000 0.979 53 D CB 1.426 42.201 40.800 -0.041 0.000 1.101 53 D HN -0.699 7.582 8.370 -0.030 0.071 0.505 54 R N -0.171 120.333 120.500 0.007 0.000 2.514 54 R HA 0.417 4.918 4.340 0.036 -0.139 0.296 54 R C -1.619 174.716 176.300 0.058 0.000 1.012 54 R CA -0.994 55.125 56.100 0.032 0.000 0.897 54 R CB 2.046 32.363 30.300 0.028 0.000 1.184 54 R HN 0.118 8.386 8.270 -0.002 0.000 0.440 55 V N 2.279 122.251 119.914 0.097 0.000 2.588 55 V HA 0.405 4.632 4.120 0.178 0.000 0.304 55 V C -1.790 174.394 176.094 0.149 0.000 1.042 55 V CA -1.791 60.614 62.300 0.175 0.000 0.877 55 V CB 2.771 34.777 31.823 0.306 0.000 0.996 55 V HN 0.935 9.178 8.190 0.089 0.000 0.425 56 R N 5.001 125.582 120.500 0.136 0.000 2.234 56 R HA 0.287 4.803 4.340 0.092 -0.121 0.324 56 R C -0.848 175.495 176.300 0.072 0.000 1.054 56 R CA -0.990 55.166 56.100 0.092 0.000 0.912 56 R CB 0.301 30.641 30.300 0.067 0.000 1.030 56 R HN 0.696 9.060 8.270 0.157 0.000 0.455 57 V N 6.751 126.716 119.914 0.086 0.000 2.495 57 V HA 0.224 4.350 4.120 0.011 0.000 0.298 57 V C -1.086 175.078 176.094 0.117 0.000 1.031 57 V CA -0.992 61.353 62.300 0.075 0.000 0.871 57 V CB 2.729 34.611 31.823 0.099 0.000 0.988 57 V HN 1.015 9.165 8.190 0.108 0.105 0.432 58 T N 9.815 124.402 114.554 0.056 0.000 2.837 58 T HA 0.306 4.642 4.350 -0.024 0.000 0.285 58 T C -1.018 173.741 174.700 0.098 0.000 0.984 58 T CA 0.410 62.519 62.100 0.015 0.000 1.049 58 T CB 0.614 69.449 68.868 -0.054 0.000 0.947 58 T HN 0.640 8.784 8.240 0.009 0.101 0.472 59 F N 3.900 123.843 119.950 -0.013 0.000 2.631 59 F HA 0.697 5.323 4.527 -0.040 -0.123 0.308 59 F C -3.257 172.539 175.800 -0.006 0.000 1.097 59 F CA -2.005 55.986 58.000 -0.015 0.000 0.952 59 F CB 3.337 42.339 39.000 0.003 0.000 1.307 59 F HN 0.362 8.433 8.300 -0.382 0.000 0.450 60 I N 0.980 121.613 120.570 0.105 0.000 2.441 60 I HA 0.290 4.491 4.170 -0.168 -0.131 0.295 60 I C -1.733 174.503 176.117 0.198 0.000 0.994 60 I CA -1.562 59.742 61.300 0.007 0.000 1.144 60 I CB 3.590 41.574 38.000 -0.028 0.000 1.314 60 I HN -0.000 8.324 8.210 0.190 0.000 0.445 61 R N 6.330 126.933 120.500 0.172 0.000 2.514 61 R HA 0.334 4.788 4.340 0.189 0.000 0.296 61 R C -1.046 175.331 176.300 0.127 0.000 1.012 61 R CA -0.468 55.761 56.100 0.216 0.000 0.897 61 R CB 2.585 33.103 30.300 0.364 0.000 1.184 61 R HN -0.068 8.131 8.270 0.067 0.112 0.440 62 D N 6.624 127.079 120.400 0.091 0.000 2.737 62 D HA -0.372 4.299 4.640 0.052 0.000 0.233 62 D C -1.076 175.248 176.300 0.039 0.000 1.155 62 D CA 1.552 55.589 54.000 0.062 0.000 0.667 62 D CB -1.033 39.808 40.800 0.068 0.000 1.060 62 D HN 0.806 9.232 8.370 0.094 0.000 0.427 63 R N -7.720 112.792 120.500 0.021 0.000 3.963 63 R HA -0.419 3.907 4.340 -0.024 0.000 0.394 63 R C -1.433 174.839 176.300 -0.046 0.000 1.131 63 R CA 1.282 57.374 56.100 -0.013 0.000 1.059 63 R CB -0.728 29.568 30.300 -0.008 0.000 1.614 63 R HN 0.222 8.499 8.270 0.029 0.010 0.546 64 K N 0.236 120.614 120.400 -0.037 0.000 2.404 64 K HA 0.189 4.405 4.320 -0.174 0.000 0.257 64 K C -0.873 175.508 176.600 -0.366 0.000 1.026 64 K CA -1.413 54.799 56.287 -0.125 0.000 0.951 64 K CB 0.192 32.761 32.500 0.115 0.000 1.203 64 K HN 0.055 8.103 8.250 0.016 0.212 0.446 65 Q N 5.795 125.292 119.800 -0.504 0.000 2.297 65 Q HA -0.071 4.123 4.340 -0.489 -0.148 0.267 65 Q C -0.680 174.731 176.000 -0.982 0.000 1.006 65 Q CA 0.289 55.745 55.803 -0.578 0.000 0.896 65 Q CB 0.668 29.189 28.738 -0.361 0.000 1.186 65 Q HN 0.453 8.493 8.270 -0.384 0.000 0.392 66 H N 5.745 124.411 119.070 -0.675 0.000 2.974 66 H HA 0.321 4.676 4.556 -0.334 0.000 0.366 66 H C -1.425 173.488 175.328 -0.692 0.000 1.155 66 H CA -0.409 55.261 56.048 -0.629 0.000 1.186 66 H CB 4.016 33.442 29.762 -0.560 0.000 1.799 66 H HN 0.674 8.373 8.280 -0.968 0.000 0.541 67 E N 2.628 122.763 120.200 -0.107 0.000 2.277 67 E HA 0.485 5.011 4.350 0.014 -0.167 0.274 67 E C -1.263 175.462 176.600 0.209 0.000 1.022 67 E CA -0.559 55.858 56.400 0.029 0.000 0.853 67 E CB 1.762 31.476 29.700 0.025 0.000 1.086 67 E HN 0.342 8.689 8.360 -0.022 0.000 0.397 68 A N 2.758 125.741 122.820 0.272 0.000 2.343 68 A HA 0.382 4.844 4.320 0.237 0.000 0.316 68 A C -2.048 175.622 177.584 0.143 0.000 1.104 68 A CA -1.413 50.774 52.037 0.250 0.000 0.768 68 A CB 3.432 22.598 19.000 0.275 0.000 1.213 68 A HN 1.073 9.240 8.150 0.237 0.125 0.456 69 E N 5.956 126.220 120.200 0.107 0.000 2.044 69 E HA 0.201 4.602 4.350 0.085 0.000 0.282 69 E C -1.553 175.089 176.600 0.070 0.000 1.031 69 E CA -0.589 55.860 56.400 0.080 0.000 0.824 69 E CB 0.512 30.250 29.700 0.063 0.000 1.076 69 E HN 0.400 8.824 8.360 0.107 0.000 0.395 70 L N 7.460 128.730 121.223 0.078 0.000 2.334 70 L HA 0.346 4.719 4.340 0.056 0.000 0.273 70 L C -1.800 175.108 176.870 0.064 0.000 1.013 70 L CA -0.839 54.043 54.840 0.071 0.000 0.816 70 L CB 2.869 44.980 42.059 0.086 0.000 1.278 70 L HN 0.208 8.493 8.230 0.091 0.000 0.431 71 V N 1.285 121.226 119.914 0.045 0.000 2.495 71 V HA 0.259 4.549 4.120 0.029 -0.153 0.298 71 V C -0.309 175.795 176.094 0.017 0.000 1.031 71 V CA -1.844 60.471 62.300 0.026 0.000 0.871 71 V CB 1.693 33.521 31.823 0.009 0.000 0.988 71 V HN 0.090 8.305 8.190 0.041 0.000 0.432 72 L N 8.422 129.650 121.223 0.009 0.000 2.455 72 L HA -0.019 4.339 4.340 0.028 0.000 0.272 72 L C -0.662 176.171 176.870 -0.061 0.000 1.174 72 L CA 0.689 55.527 54.840 -0.004 0.000 0.869 72 L CB -0.461 41.591 42.059 -0.011 0.000 1.130 72 L HN -0.076 8.160 8.230 0.009 0.000 0.474 73 K N 2.892 123.212 120.400 -0.134 0.000 2.464 73 K HA 0.482 4.692 4.320 -0.185 0.000 0.253 73 K C -2.195 174.094 176.600 -0.518 0.000 0.933 73 K CA -3.342 52.785 56.287 -0.267 0.000 0.801 73 K CB 2.705 35.040 32.500 -0.275 0.000 1.271 73 K HN 0.110 8.296 8.250 -0.107 0.000 0.430 74 P HA 0.487 4.931 4.420 -0.224 -0.158 0.274 74 P C -0.854 176.066 177.300 -0.634 0.000 1.246 74 P CA -0.783 62.101 63.100 -0.361 0.000 0.795 74 P CB 0.725 32.344 31.700 -0.135 0.000 1.006 75 F N -1.878 118.113 119.950 0.069 0.000 2.546 75 F HA 0.402 4.972 4.527 0.072 0.000 0.320 75 F C -0.991 174.827 175.800 0.031 0.000 1.076 75 F CA -3.153 54.901 58.000 0.090 0.000 0.928 75 F CB 1.768 40.877 39.000 0.181 0.000 1.189 75 F HN -0.420 7.989 8.300 0.182 0.000 0.465 76 P HA -0.131 4.253 4.420 -0.061 0.000 0.221 76 P C -0.628 176.558 177.300 -0.191 0.000 1.150 76 P CA 2.228 65.264 63.100 -0.105 0.000 0.800 76 P CB -0.009 31.558 31.700 -0.221 0.000 0.787 77 H N -4.701 114.388 119.070 0.032 0.000 2.423 77 H HA -0.090 4.342 4.556 -0.207 0.000 0.297 77 H C 0.101 175.098 175.328 -0.551 0.000 1.075 77 H CA 1.573 57.513 56.048 -0.179 0.000 1.342 77 H CB 0.196 29.933 29.762 -0.042 0.000 1.395 77 H HN 0.297 8.554 8.280 0.008 0.028 0.530 78 H N -3.357 115.842 119.070 0.216 0.000 2.562 78 H HA 0.219 4.840 4.556 0.109 0.000 0.230 78 H C -1.851 173.568 175.328 0.152 0.000 1.415 78 H CA -2.868 53.272 56.048 0.153 0.000 1.454 78 H CB 0.387 30.232 29.762 0.138 0.000 1.716 78 H HN -0.714 7.639 8.280 0.316 0.117 0.538 79 P HA -0.109 4.451 4.420 0.091 -0.086 0.218 79 P C 0.140 177.500 177.300 0.099 0.000 1.146 79 P CA 1.562 64.719 63.100 0.095 0.000 0.813 79 P CB 0.202 31.923 31.700 0.035 0.000 0.778 80 N N -4.843 113.927 118.700 0.117 0.000 2.421 80 N HA 0.005 4.784 4.740 0.065 0.000 0.201 80 N C -1.137 174.438 175.510 0.109 0.000 1.198 80 N CA 0.615 53.721 53.050 0.094 0.000 0.838 80 N CB -0.153 38.385 38.487 0.085 0.000 1.011 80 N HN 0.235 8.664 8.380 0.135 0.031 0.463 81 Q N -1.869 118.026 119.800 0.158 0.000 2.347 81 Q HA 0.219 4.622 4.340 0.106 0.000 0.271 81 Q C -2.227 173.896 176.000 0.204 0.000 1.064 81 Q CA -1.137 54.762 55.803 0.161 0.000 0.800 81 Q CB 4.099 32.941 28.738 0.172 0.000 1.304 81 Q HN -0.182 8.001 8.270 0.188 0.199 0.438 82 I N 0.218 120.882 120.570 0.156 0.000 2.433 82 I HA 0.151 4.408 4.170 0.146 0.000 0.292 82 I C 0.357 176.603 176.117 0.214 0.000 1.001 82 I CA -2.574 58.815 61.300 0.148 0.000 1.119 82 I CB 0.601 38.630 38.000 0.049 0.000 1.289 82 I HN 0.274 8.551 8.210 0.112 0.000 0.438 83 G N 5.975 114.985 108.800 0.351 0.000 2.542 83 G HA2 -0.314 3.942 3.960 0.493 0.000 0.176 83 G HA3 -0.314 3.778 3.960 0.219 0.000 0.176 83 G C -0.842 174.201 174.900 0.239 0.000 0.335 83 G CA 0.504 45.813 45.100 0.349 0.000 0.972 83 G HN -0.193 8.303 8.290 0.343 0.000 0.420 84 L N 2.682 123.995 121.223 0.151 0.000 2.607 84 L HA 0.094 4.432 4.340 -0.004 0.000 0.228 84 L C 0.624 177.486 176.870 -0.013 0.000 1.123 84 L CA -0.397 54.421 54.840 -0.036 0.000 0.890 84 L CB -0.137 41.761 42.059 -0.269 0.000 1.103 84 L HN 0.254 8.609 8.230 0.210 0.000 0.468 85 G N -1.418 107.415 108.800 0.055 0.000 2.356 85 G HA2 -0.271 3.742 3.960 0.088 0.000 0.233 85 G HA3 -0.271 3.711 3.960 0.037 0.000 0.233 85 G C -0.677 174.241 174.900 0.031 0.000 1.105 85 G CA -0.187 44.946 45.100 0.054 0.000 0.861 85 G HN -0.162 8.114 8.290 0.116 0.084 0.493 86 V N -0.083 119.864 119.914 0.055 0.000 2.630 86 V HA 0.329 4.456 4.120 0.012 0.000 0.305 86 V C -0.625 175.509 176.094 0.067 0.000 1.046 86 V CA -0.795 61.530 62.300 0.043 0.000 0.934 86 V CB 1.601 33.447 31.823 0.038 0.000 1.003 86 V HN -0.408 7.846 8.190 0.107 0.000 0.451 87 T N 0.000 114.576 114.554 0.037 0.000 3.816 87 T HA 0.000 4.365 4.350 0.026 0.000 0.228 87 T CA 0.000 62.112 62.100 0.020 0.000 1.349 87 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 87 T HN 0.000 8.254 8.240 0.023 0.000 0.658