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 2jys_1_A DATA FIRST_RESID 8 DATA SEQUENCE QPLEAEIKGT KLKAHWDSGA TITCVPEAFL EDERPIQTML IKTIHGEKQQ DATA SEQUENCE DVYYLTFKVQ GRKVEAEVLA SPYDYILLNP SDVPWLMKKP L 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 8 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 8 Q C 0.000 175.980 176.000 -0.033 0.000 1.003 8 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 8 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 9 P HA 0.141 4.154 4.420 -0.792 -0.069 0.275 9 P C -1.377 175.794 177.300 -0.214 0.000 1.228 9 P CA -0.413 62.439 63.100 -0.413 0.000 0.786 9 P CB 0.858 32.312 31.700 -0.411 0.000 0.927 10 L N 2.555 123.658 121.223 -0.201 0.000 2.454 10 L HA 0.268 4.587 4.340 -0.036 0.000 0.256 10 L C 0.236 177.087 176.870 -0.031 0.000 1.136 10 L CA -0.379 54.427 54.840 -0.056 0.000 0.804 10 L CB 1.353 43.422 42.059 0.015 0.000 1.181 10 L HN 0.702 8.637 8.230 -0.316 0.106 0.469 11 E N -1.581 118.630 120.200 0.017 0.000 2.191 11 E HA 0.328 4.690 4.350 0.020 0.000 0.278 11 E C -1.071 175.572 176.600 0.071 0.000 0.972 11 E CA -0.658 55.762 56.400 0.034 0.000 0.804 11 E CB 1.479 31.199 29.700 0.034 0.000 1.110 11 E HN 0.216 8.595 8.360 0.031 0.000 0.394 12 A N 2.474 125.336 122.820 0.070 0.000 2.594 12 A HA 0.803 5.397 4.320 0.160 -0.178 0.295 12 A C -2.799 174.839 177.584 0.089 0.000 1.071 12 A CA -1.305 50.799 52.037 0.112 0.000 0.685 12 A CB 4.681 23.729 19.000 0.080 0.000 1.285 12 A HN 0.491 8.672 8.150 0.052 0.000 0.405 13 E N 1.880 122.159 120.200 0.131 0.000 2.191 13 E HA 1.011 5.630 4.350 0.084 -0.218 0.263 13 E C -1.312 175.354 176.600 0.110 0.000 0.881 13 E CA -2.144 54.317 56.400 0.101 0.000 0.757 13 E CB 3.202 32.956 29.700 0.090 0.000 1.147 13 E HN 0.163 8.537 8.360 0.201 0.107 0.414 14 I N 6.658 127.239 120.570 0.017 0.000 2.378 14 I HA 0.257 4.470 4.170 0.072 0.000 0.291 14 I C 0.037 176.234 176.117 0.134 0.000 0.992 14 I CA -0.727 60.532 61.300 -0.069 0.000 1.154 14 I CB 1.883 39.407 38.000 -0.794 0.000 1.315 14 I HN 1.094 9.230 8.210 0.033 0.093 0.448 15 K N 4.624 125.111 120.400 0.145 0.000 3.020 15 K HA -0.415 3.987 4.320 0.136 0.000 0.266 15 K C -0.287 176.405 176.600 0.155 0.000 1.067 15 K CA 1.449 57.841 56.287 0.174 0.000 0.780 15 K CB -2.136 30.517 32.500 0.256 0.000 1.220 15 K HN 0.481 8.803 8.250 0.121 0.000 0.483 16 G N -5.401 103.475 108.800 0.127 0.000 2.225 16 G HA2 -0.391 3.828 3.960 0.082 0.000 0.254 16 G HA3 -0.391 3.624 3.960 0.092 0.000 0.254 16 G C -0.078 174.897 174.900 0.124 0.000 0.988 16 G CA -0.140 45.022 45.100 0.103 0.000 0.625 16 G HN 0.255 8.586 8.290 0.118 0.030 0.527 17 T N 4.703 119.371 114.554 0.189 0.000 2.794 17 T HA -0.087 4.357 4.350 0.156 0.000 0.296 17 T C -1.428 173.382 174.700 0.183 0.000 0.949 17 T CA 1.506 63.738 62.100 0.220 0.000 1.101 17 T CB 0.634 69.746 68.868 0.407 0.000 0.905 17 T HN 0.292 8.446 8.240 0.233 0.226 0.516 18 K N 8.526 129.008 120.400 0.136 0.000 2.211 18 K HA 0.366 4.892 4.320 0.096 -0.148 0.275 18 K C -1.287 175.381 176.600 0.115 0.000 1.024 18 K CA -0.306 56.044 56.287 0.105 0.000 0.887 18 K CB 0.952 33.497 32.500 0.075 0.000 1.084 18 K HN 0.364 8.686 8.250 0.120 0.000 0.463 19 L N 4.208 125.492 121.223 0.102 0.000 2.491 19 L HA 0.405 4.808 4.340 0.105 0.000 0.254 19 L C -1.732 175.180 176.870 0.070 0.000 1.048 19 L CA -1.367 53.538 54.840 0.107 0.000 0.855 19 L CB 4.730 46.888 42.059 0.166 0.000 1.466 19 L HN 0.660 8.938 8.230 0.080 0.000 0.409 20 K N -1.172 119.273 120.400 0.075 0.000 2.118 20 K HA 0.627 5.088 4.320 0.003 -0.139 0.264 20 K C -0.822 175.808 176.600 0.049 0.000 1.000 20 K CA -0.210 56.093 56.287 0.027 0.000 0.929 20 K CB 1.554 34.056 32.500 0.004 0.000 1.021 20 K HN 0.242 8.553 8.250 0.101 0.000 0.463 21 A N -0.575 122.224 122.820 -0.034 0.000 2.532 21 A HA 0.520 5.093 4.320 0.240 -0.109 0.290 21 A C -2.211 175.299 177.584 -0.123 0.000 1.143 21 A CA -1.729 50.338 52.037 0.050 0.000 0.728 21 A CB 3.844 22.858 19.000 0.023 0.000 1.317 21 A HN 0.940 8.913 8.150 -0.100 0.116 0.414 22 H N -2.332 116.862 119.070 0.207 0.000 2.667 22 H HA 0.386 5.010 4.556 0.113 0.000 0.353 22 H C -1.641 173.781 175.328 0.156 0.000 1.072 22 H CA -0.968 55.165 56.048 0.142 0.000 1.214 22 H CB 4.225 34.023 29.762 0.059 0.000 1.600 22 H HN 0.071 8.564 8.280 0.356 0.000 0.527 23 W N 5.912 127.261 121.300 0.081 0.000 2.322 23 W HA 0.006 4.796 4.660 0.007 -0.125 0.307 23 W C -1.142 175.392 176.519 0.025 0.000 1.220 23 W CA 0.339 57.697 57.345 0.023 0.000 1.210 23 W CB 0.660 30.110 29.460 -0.016 0.000 1.223 23 W HN 0.493 8.894 8.180 0.368 0.000 0.511 24 D N 8.800 128.798 120.400 -0.671 0.000 2.402 24 D HA 0.332 4.726 4.640 -0.411 0.000 0.252 24 D C 0.052 175.796 176.300 -0.926 0.000 1.294 24 D CA -0.508 53.137 54.000 -0.592 0.000 0.948 24 D CB 1.742 42.370 40.800 -0.287 0.000 1.202 24 D HN -0.047 7.818 8.370 -0.841 0.000 0.561 25 S N 4.473 119.489 115.700 -1.140 0.000 2.419 25 S HA -0.304 3.590 4.470 -0.959 0.000 0.235 25 S C 1.295 175.661 174.600 -0.391 0.000 1.019 25 S CA 2.748 60.456 58.200 -0.820 0.000 0.982 25 S CB 0.112 63.041 63.200 -0.451 0.000 0.789 25 S HN 0.512 8.186 8.310 -1.061 0.000 0.490 26 G N -1.127 107.495 108.800 -0.298 0.000 2.448 26 G HA2 -0.170 3.709 3.960 -0.135 0.000 0.219 26 G HA3 -0.170 3.702 3.960 -0.146 0.000 0.219 26 G C -1.038 173.759 174.900 -0.171 0.000 1.127 26 G CA 0.153 45.147 45.100 -0.177 0.000 0.766 26 G HN -0.237 7.837 8.290 -0.319 0.025 0.552 27 A N 0.713 123.397 122.820 -0.227 0.000 2.366 27 A HA 0.183 4.427 4.320 -0.127 0.000 0.272 27 A C -0.286 177.197 177.584 -0.168 0.000 1.135 27 A CA -0.100 51.830 52.037 -0.178 0.000 0.804 27 A CB 0.686 19.569 19.000 -0.196 0.000 1.064 27 A HN -0.486 7.327 8.150 -0.310 0.151 0.499 28 T N -0.076 114.415 114.554 -0.106 0.000 3.044 28 T HA -0.059 4.236 4.350 -0.092 0.000 0.250 28 T C -0.350 174.317 174.700 -0.056 0.000 1.081 28 T CA 0.974 63.028 62.100 -0.077 0.000 1.040 28 T CB 0.852 69.692 68.868 -0.046 0.000 0.962 28 T HN 0.328 8.517 8.240 -0.084 0.000 0.506 29 I N 0.131 120.666 120.570 -0.058 0.000 2.730 29 I HA 0.127 4.287 4.170 -0.017 0.000 0.298 29 I C -1.589 174.492 176.117 -0.059 0.000 1.089 29 I CA -1.585 59.696 61.300 -0.033 0.000 1.041 29 I CB 3.366 41.361 38.000 -0.007 0.000 1.235 29 I HN -0.749 7.373 8.210 -0.073 0.044 0.423 30 T N 7.531 122.056 114.554 -0.048 0.000 2.940 30 T HA -0.070 4.369 4.350 -0.122 -0.162 0.309 30 T C -1.053 173.574 174.700 -0.121 0.000 1.056 30 T CA 2.386 64.427 62.100 -0.099 0.000 1.137 30 T CB 0.418 69.229 68.868 -0.095 0.000 0.976 30 T HN 0.229 8.399 8.240 -0.013 0.062 0.547 31 C N 5.812 125.010 119.300 -0.171 0.000 2.369 31 C HA 0.250 4.723 4.460 -0.109 -0.078 0.322 31 C C -1.893 172.953 174.990 -0.241 0.000 1.258 31 C CA -0.837 58.085 59.018 -0.161 0.000 1.487 31 C CB 2.312 29.970 27.740 -0.137 0.000 2.165 31 C HN 0.698 8.681 8.230 -0.198 0.128 0.483 32 V N 1.690 121.485 119.914 -0.199 0.000 3.074 32 V HA 0.881 4.833 4.120 -0.280 0.000 0.314 32 V C -2.500 173.530 176.094 -0.107 0.000 1.117 32 V CA -4.482 57.690 62.300 -0.213 0.000 1.014 32 V CB 3.370 35.042 31.823 -0.250 0.000 1.057 32 V HN 0.960 9.063 8.190 -0.145 0.000 0.438 33 P HA 0.465 5.163 4.420 -0.025 -0.293 0.280 33 P C 1.013 178.313 177.300 0.000 0.000 1.244 33 P CA -1.248 61.860 63.100 0.013 0.000 0.784 33 P CB 1.013 32.760 31.700 0.078 0.000 0.913 34 E N 5.799 125.955 120.200 -0.074 0.000 2.284 34 E HA -0.500 3.732 4.350 -0.196 0.000 0.200 34 E C 2.174 178.719 176.600 -0.093 0.000 1.008 34 E CA 3.738 60.066 56.400 -0.121 0.000 0.829 34 E CB -0.817 28.816 29.700 -0.113 0.000 0.744 34 E HN 0.030 8.342 8.360 -0.081 0.000 0.491 35 A N -0.960 121.809 122.820 -0.085 0.000 2.084 35 A HA -0.225 3.995 4.320 -0.166 0.000 0.221 35 A C 0.712 178.115 177.584 -0.302 0.000 1.161 35 A CA 2.350 54.273 52.037 -0.190 0.000 0.653 35 A CB -0.520 18.341 19.000 -0.232 0.000 0.802 35 A HN 0.358 8.428 8.150 -0.054 0.048 0.457 36 F N -6.632 113.264 119.950 -0.090 0.000 2.749 36 F HA 0.013 4.517 4.527 -0.039 0.000 0.300 36 F C -0.588 175.160 175.800 -0.087 0.000 1.103 36 F CA 1.603 59.560 58.000 -0.072 0.000 1.342 36 F CB 1.461 40.413 39.000 -0.080 0.000 1.098 36 F HN -0.102 8.102 8.300 0.110 0.162 0.586 37 L N -4.519 116.690 121.223 -0.023 0.000 2.858 37 L HA 0.228 4.576 4.340 0.012 0.000 0.251 37 L C 2.040 178.878 176.870 -0.053 0.000 1.149 37 L CA -1.099 53.666 54.840 -0.125 0.000 0.955 37 L CB -0.120 41.549 42.059 -0.649 0.000 1.289 37 L HN -0.054 7.923 8.230 -0.060 0.218 0.542 38 E N 3.031 123.200 120.200 -0.052 0.000 2.097 38 E HA -0.348 3.985 4.350 -0.029 0.000 0.196 38 E C -0.019 176.591 176.600 0.016 0.000 1.000 38 E CA 3.214 59.596 56.400 -0.029 0.000 0.804 38 E CB 0.059 29.727 29.700 -0.054 0.000 0.740 38 E HN -0.021 8.244 8.360 -0.070 0.052 0.454 39 D N -4.173 116.243 120.400 0.028 0.000 2.559 39 D HA 0.219 4.889 4.640 0.049 0.000 0.234 39 D C -0.866 175.491 176.300 0.095 0.000 1.226 39 D CA -0.654 53.377 54.000 0.051 0.000 0.830 39 D CB -0.522 40.297 40.800 0.032 0.000 1.028 39 D HN 0.202 8.577 8.370 0.015 0.003 0.492 40 E N -0.466 119.821 120.200 0.144 0.000 2.664 40 E HA 0.199 4.653 4.350 0.174 0.000 0.245 40 E C -1.306 175.462 176.600 0.280 0.000 1.016 40 E CA -1.341 55.194 56.400 0.225 0.000 0.963 40 E CB 2.222 32.106 29.700 0.307 0.000 1.360 40 E HN -0.249 7.975 8.360 0.128 0.213 0.472 41 R N -1.993 118.666 120.500 0.265 0.000 2.522 41 R HA 0.400 4.810 4.340 0.116 0.000 0.283 41 R C -2.846 173.262 176.300 -0.319 0.000 1.074 41 R CA -2.576 53.557 56.100 0.055 0.000 0.925 41 R CB 0.725 31.038 30.300 0.022 0.000 1.205 41 R HN 0.005 8.445 8.270 0.282 0.000 0.436 42 P HA 0.256 3.951 4.420 -1.469 -0.156 0.276 42 P C -0.208 176.850 177.300 -0.404 0.000 1.253 42 P CA -0.489 61.937 63.100 -1.123 0.000 0.766 42 P CB 0.563 31.613 31.700 -1.084 0.000 0.845 43 I N -0.457 119.967 120.570 -0.243 0.000 2.353 43 I HA -0.104 4.007 4.170 -0.100 0.000 0.248 43 I C 0.271 176.332 176.117 -0.092 0.000 1.119 43 I CA 1.114 62.348 61.300 -0.110 0.000 1.417 43 I CB 0.641 38.615 38.000 -0.044 0.000 1.078 43 I HN 0.090 8.160 8.210 -0.234 0.000 0.421 44 Q N -2.721 117.024 119.800 -0.092 0.000 2.495 44 Q HA 0.422 4.731 4.340 -0.051 0.000 0.287 44 Q C -1.863 174.106 176.000 -0.052 0.000 1.078 44 Q CA -1.765 54.006 55.803 -0.052 0.000 0.793 44 Q CB 4.363 33.091 28.738 -0.016 0.000 1.459 44 Q HN -0.571 7.631 8.270 -0.113 0.000 0.422 45 T N -3.164 111.376 114.554 -0.024 0.000 2.916 45 T HA 0.579 5.026 4.350 0.003 -0.095 0.292 45 T C -1.222 173.485 174.700 0.011 0.000 1.064 45 T CA -2.008 60.089 62.100 -0.004 0.000 1.011 45 T CB 2.729 71.594 68.868 -0.006 0.000 1.152 45 T HN 0.073 8.301 8.240 -0.019 0.000 0.510 46 M N 1.096 120.709 119.600 0.023 0.000 2.530 46 M HA 0.269 4.759 4.480 0.017 0.000 0.307 46 M C -1.786 174.526 176.300 0.021 0.000 1.161 46 M CA -0.574 54.739 55.300 0.022 0.000 0.903 46 M CB 4.333 36.950 32.600 0.028 0.000 1.711 46 M HN 0.995 9.185 8.290 0.032 0.119 0.451 47 L N 1.598 122.831 121.223 0.016 0.000 2.282 47 L HA 0.200 4.550 4.340 0.017 0.000 0.288 47 L C -0.894 175.985 176.870 0.015 0.000 1.033 47 L CA -0.233 54.616 54.840 0.015 0.000 0.807 47 L CB 0.528 42.594 42.059 0.010 0.000 1.209 47 L HN 0.251 8.490 8.230 0.014 0.000 0.423 48 I N 4.281 124.862 120.570 0.018 0.000 2.498 48 I HA 0.240 4.419 4.170 0.015 0.000 0.290 48 I C -1.821 174.306 176.117 0.017 0.000 1.032 48 I CA -1.155 60.156 61.300 0.017 0.000 1.073 48 I CB 3.661 41.673 38.000 0.021 0.000 1.251 48 I HN 1.111 9.222 8.210 0.019 0.111 0.426 49 K N 7.650 128.059 120.400 0.015 0.000 2.185 49 K HA 0.179 4.507 4.320 0.013 0.000 0.269 49 K C -1.072 175.540 176.600 0.019 0.000 0.987 49 K CA -0.593 55.703 56.287 0.013 0.000 0.865 49 K CB 1.223 33.727 32.500 0.008 0.000 1.090 49 K HN 0.372 8.629 8.250 0.013 0.000 0.450 50 T N 3.409 117.979 114.554 0.026 0.000 2.916 50 T HA 0.356 4.725 4.350 0.032 0.000 0.292 50 T C 0.171 174.895 174.700 0.040 0.000 1.064 50 T CA -1.936 60.188 62.100 0.039 0.000 1.011 50 T CB 2.332 71.236 68.868 0.060 0.000 1.152 50 T HN 0.314 8.461 8.240 0.023 0.107 0.510 51 I N -4.122 116.478 120.570 0.049 0.000 2.286 51 I HA -0.351 3.833 4.170 0.023 0.000 0.248 51 I C 0.821 176.974 176.117 0.061 0.000 1.115 51 I CA 1.996 63.322 61.300 0.044 0.000 1.392 51 I CB -0.121 37.907 38.000 0.047 0.000 1.065 51 I HN -0.006 8.234 8.210 0.049 0.000 0.418 52 H N 1.574 120.643 119.070 -0.001 0.000 2.423 52 H HA 0.010 4.566 4.556 -0.001 0.000 0.297 52 H C -0.059 175.268 175.328 -0.001 0.000 1.075 52 H CA 0.692 56.739 56.048 -0.001 0.000 1.342 52 H CB 0.743 30.504 29.762 -0.002 0.000 1.395 52 H HN -0.124 8.255 8.280 0.179 0.008 0.530 53 G N -3.338 105.449 108.800 -0.022 0.000 2.321 53 G HA2 -0.130 3.773 3.960 -0.095 0.000 0.296 53 G HA3 -0.130 3.762 3.960 -0.114 0.000 0.296 53 G C -3.126 171.775 174.900 0.001 0.000 1.287 53 G CA -0.360 44.698 45.100 -0.071 0.000 0.846 53 G HN -0.556 7.673 8.290 0.075 0.106 0.508 54 E N 0.750 120.947 120.200 -0.005 0.000 2.174 54 E HA 0.189 4.645 4.350 0.014 -0.097 0.282 54 E C -1.168 175.444 176.600 0.021 0.000 0.992 54 E CA -0.399 56.007 56.400 0.009 0.000 0.803 54 E CB 1.533 31.234 29.700 0.001 0.000 1.090 54 E HN 0.141 8.488 8.360 -0.021 0.000 0.396 55 K N 5.785 126.201 120.400 0.027 0.000 2.318 55 K HA 0.415 4.753 4.320 0.031 0.000 0.249 55 K C -1.553 175.063 176.600 0.026 0.000 0.942 55 K CA -1.559 54.746 56.287 0.030 0.000 0.808 55 K CB 3.112 35.634 32.500 0.037 0.000 1.189 55 K HN 0.985 9.148 8.250 0.026 0.103 0.428 56 Q N 1.272 121.088 119.800 0.028 0.000 2.312 56 Q HA 0.567 5.051 4.340 0.026 -0.129 0.263 56 Q C -0.753 175.270 176.000 0.039 0.000 0.995 56 Q CA -0.906 54.914 55.803 0.029 0.000 0.853 56 Q CB 2.505 31.258 28.738 0.025 0.000 1.300 56 Q HN 0.278 8.565 8.270 0.028 0.000 0.448 57 Q N 2.835 122.661 119.800 0.043 0.000 2.307 57 Q HA 0.219 4.598 4.340 0.066 0.000 0.262 57 Q C -1.157 174.893 176.000 0.084 0.000 0.961 57 Q CA -1.350 54.491 55.803 0.062 0.000 0.882 57 Q CB 2.553 31.324 28.738 0.054 0.000 1.264 57 Q HN 0.797 8.981 8.270 0.037 0.108 0.446 58 D N 3.615 124.098 120.400 0.138 0.000 2.313 58 D HA 0.128 4.802 4.640 0.058 0.000 0.247 58 D C -0.880 175.549 176.300 0.215 0.000 1.094 58 D CA 0.287 54.380 54.000 0.156 0.000 0.925 58 D CB 1.502 42.469 40.800 0.278 0.000 1.188 58 D HN 0.362 8.823 8.370 0.153 0.000 0.430 59 V N -0.404 119.544 119.914 0.057 0.000 2.495 59 V HA 0.060 4.330 4.120 0.250 0.000 0.298 59 V C -1.511 174.593 176.094 0.016 0.000 1.031 59 V CA -0.905 61.473 62.300 0.129 0.000 0.871 59 V CB 1.690 33.552 31.823 0.065 0.000 0.988 59 V HN 0.710 8.771 8.190 -0.074 0.085 0.432 60 Y N 4.591 124.933 120.300 0.070 0.000 2.376 60 Y HA 0.303 4.919 4.550 0.111 0.000 0.340 60 Y C -1.495 174.481 175.900 0.126 0.000 0.965 60 Y CA -1.664 56.493 58.100 0.095 0.000 1.078 60 Y CB 3.426 41.928 38.460 0.069 0.000 1.193 60 Y HN 0.617 9.177 8.280 0.466 0.000 0.452 61 Y N 5.346 125.738 120.300 0.153 0.000 2.454 61 Y HA 0.191 4.970 4.550 0.141 -0.144 0.345 61 Y C -1.563 174.430 175.900 0.154 0.000 0.970 61 Y CA -0.149 58.029 58.100 0.131 0.000 1.204 61 Y CB -0.002 38.503 38.460 0.075 0.000 1.122 61 Y HN 0.420 8.884 8.280 0.307 0.000 0.514 62 L N 7.254 128.407 121.223 -0.117 0.000 2.279 62 L HA 0.495 4.915 4.340 0.134 0.000 0.262 62 L C -1.044 175.807 176.870 -0.032 0.000 1.019 62 L CA -1.917 52.942 54.840 0.032 0.000 0.823 62 L CB 3.841 45.947 42.059 0.078 0.000 1.358 62 L HN 0.111 8.200 8.230 -0.236 0.000 0.432 63 T N 1.268 115.868 114.554 0.078 0.000 2.792 63 T HA 0.350 4.607 4.350 -0.155 0.000 0.280 63 T C -1.275 173.479 174.700 0.090 0.000 0.990 63 T CA 0.260 62.360 62.100 -0.000 0.000 0.960 63 T CB 0.596 69.477 68.868 0.022 0.000 0.939 63 T HN 0.029 8.338 8.240 0.115 0.000 0.439 64 F N 3.298 123.204 119.950 -0.074 0.000 2.645 64 F HA 0.960 5.553 4.527 -0.061 -0.103 0.310 64 F C -2.410 173.374 175.800 -0.027 0.000 1.102 64 F CA -2.735 55.222 58.000 -0.071 0.000 0.952 64 F CB 3.265 42.185 39.000 -0.133 0.000 1.326 64 F HN 0.672 8.504 8.300 -0.779 0.000 0.456 65 K N 0.451 120.902 120.400 0.085 0.000 2.258 65 K HA 0.230 4.586 4.320 -0.111 -0.102 0.284 65 K C -0.416 176.280 176.600 0.160 0.000 1.051 65 K CA -0.354 55.942 56.287 0.014 0.000 0.923 65 K CB 1.091 33.605 32.500 0.023 0.000 1.046 65 K HN 0.676 8.910 8.250 0.164 0.114 0.474 66 V N 5.491 125.481 119.914 0.127 0.000 2.288 66 V HA 0.040 4.377 4.120 0.362 0.000 0.266 66 V C -0.584 175.637 176.094 0.211 0.000 1.048 66 V CA -0.155 62.330 62.300 0.308 0.000 0.842 66 V CB -0.425 31.734 31.823 0.561 0.000 1.064 66 V HN 0.692 8.758 8.190 -0.010 0.118 0.472 67 Q N 4.227 124.122 119.800 0.159 0.000 2.481 67 Q HA -0.365 4.024 4.340 0.082 0.000 0.283 67 Q C -0.710 175.308 176.000 0.031 0.000 1.292 67 Q CA 0.886 56.749 55.803 0.100 0.000 0.819 67 Q CB -1.772 27.054 28.738 0.146 0.000 1.202 67 Q HN -0.170 8.197 8.270 0.162 0.000 0.446 68 G N -5.192 103.618 108.800 0.017 0.000 2.182 68 G HA2 -0.356 3.595 3.960 -0.015 0.000 0.248 68 G HA3 -0.356 3.588 3.960 -0.027 0.000 0.248 68 G C -1.197 173.654 174.900 -0.082 0.000 1.042 68 G CA -0.004 45.081 45.100 -0.025 0.000 0.775 68 G HN 0.251 8.567 8.290 0.043 0.000 0.501 69 R N -1.456 118.983 120.500 -0.103 0.000 2.507 69 R HA 0.145 4.358 4.340 -0.213 0.000 0.298 69 R C -0.960 175.217 176.300 -0.206 0.000 1.087 69 R CA -1.497 54.472 56.100 -0.218 0.000 0.917 69 R CB 2.276 32.325 30.300 -0.418 0.000 1.173 69 R HN -0.317 7.923 8.270 -0.046 0.003 0.472 70 K N 6.319 126.610 120.400 -0.183 0.000 2.453 70 K HA -0.249 3.963 4.320 -0.179 0.000 0.280 70 K C -1.158 175.291 176.600 -0.252 0.000 1.045 70 K CA 1.274 57.450 56.287 -0.185 0.000 1.059 70 K CB 0.090 32.514 32.500 -0.127 0.000 0.901 70 K HN 0.366 8.519 8.250 -0.161 0.000 0.475 71 V N 6.106 125.792 119.914 -0.379 0.000 2.777 71 V HA 0.200 4.183 4.120 -0.229 0.000 0.306 71 V C -1.946 173.774 176.094 -0.623 0.000 1.112 71 V CA -0.889 61.173 62.300 -0.396 0.000 0.917 71 V CB 4.652 36.309 31.823 -0.277 0.000 1.018 71 V HN 0.624 8.531 8.190 -0.471 0.000 0.426 72 E N 5.782 125.787 120.200 -0.325 0.000 2.195 72 E HA 0.680 4.877 4.350 -0.468 -0.128 0.271 72 E C -1.276 175.116 176.600 -0.346 0.000 0.923 72 E CA -1.173 55.016 56.400 -0.353 0.000 0.790 72 E CB 2.697 32.363 29.700 -0.057 0.000 1.155 72 E HN 0.347 8.614 8.360 -0.156 0.000 0.402 73 A N 3.048 125.576 122.820 -0.487 0.000 2.601 73 A HA 0.241 4.463 4.320 -0.164 0.000 0.291 73 A C -2.749 174.650 177.584 -0.308 0.000 1.075 73 A CA -0.611 51.276 52.037 -0.250 0.000 0.671 73 A CB 3.168 22.228 19.000 0.101 0.000 1.277 73 A HN 0.407 8.273 8.150 -0.474 0.000 0.417 74 E N 0.016 120.192 120.200 -0.040 0.000 2.313 74 E HA 0.566 5.073 4.350 0.064 -0.118 0.276 74 E C -0.707 175.924 176.600 0.052 0.000 1.031 74 E CA -0.216 56.228 56.400 0.072 0.000 0.857 74 E CB 0.715 30.522 29.700 0.177 0.000 1.040 74 E HN 0.136 8.535 8.360 0.066 0.000 0.408 75 V N -3.003 116.953 119.914 0.069 0.000 2.914 75 V HA 0.971 5.341 4.120 -0.017 -0.261 0.314 75 V C -1.959 174.178 176.094 0.071 0.000 1.084 75 V CA -3.178 59.127 62.300 0.009 0.000 0.963 75 V CB 3.199 34.964 31.823 -0.098 0.000 1.025 75 V HN 1.068 9.207 8.190 0.128 0.128 0.432 76 L N 1.853 123.088 121.223 0.020 0.000 2.344 76 L HA 0.438 4.868 4.340 0.149 0.000 0.272 76 L C -0.341 176.496 176.870 -0.056 0.000 1.035 76 L CA -1.571 53.295 54.840 0.045 0.000 0.807 76 L CB 2.006 44.091 42.059 0.042 0.000 1.237 76 L HN -0.184 8.032 8.230 -0.024 0.000 0.442 77 A N 1.144 123.900 122.820 -0.107 0.000 2.363 77 A HA 0.335 4.707 4.320 -0.188 -0.165 0.270 77 A C -0.732 176.799 177.584 -0.088 0.000 1.121 77 A CA 0.011 51.945 52.037 -0.170 0.000 0.800 77 A CB 0.647 19.491 19.000 -0.261 0.000 1.052 77 A HN 0.448 8.571 8.150 -0.046 0.000 0.493 78 S N 1.349 117.000 115.700 -0.082 0.000 2.564 78 S HA 0.393 4.787 4.470 -0.128 0.000 0.274 78 S C -1.388 173.112 174.600 -0.167 0.000 1.124 78 S CA -2.604 55.536 58.200 -0.100 0.000 0.869 78 S CB 2.382 65.630 63.200 0.081 0.000 1.105 78 S HN -0.169 8.153 8.310 -0.085 -0.063 0.472 79 P HA 0.113 4.439 4.420 -0.157 0.000 0.242 79 P C -1.460 175.697 177.300 -0.238 0.000 1.197 79 P CA 0.440 63.382 63.100 -0.265 0.000 0.765 79 P CB -0.050 31.473 31.700 -0.295 0.000 0.936 80 Y N 0.019 120.309 120.300 -0.017 0.000 2.279 80 Y HA -0.143 4.471 4.550 0.108 0.000 0.350 80 Y C 0.278 176.221 175.900 0.073 0.000 1.288 80 Y CA -0.137 57.997 58.100 0.056 0.000 1.547 80 Y CB 0.792 39.251 38.460 -0.002 0.000 1.381 80 Y HN -0.664 7.300 8.280 -0.361 0.100 0.630 81 D N -2.238 118.404 120.400 0.403 0.000 2.501 81 D HA 0.120 4.864 4.640 0.174 0.000 0.226 81 D C -1.316 175.196 176.300 0.353 0.000 1.198 81 D CA -0.365 53.798 54.000 0.272 0.000 0.830 81 D CB 0.481 41.406 40.800 0.207 0.000 1.014 81 D HN 0.166 8.892 8.370 0.594 0.000 0.496 82 Y N -6.105 114.284 120.300 0.148 0.000 3.141 82 Y HA 0.243 4.864 4.550 0.119 0.000 0.290 82 Y C -2.733 173.212 175.900 0.075 0.000 1.817 82 Y CA -1.950 56.221 58.100 0.119 0.000 1.067 82 Y CB 0.994 39.544 38.460 0.149 0.000 1.645 82 Y HN -0.873 7.491 8.280 0.262 0.073 0.470 83 I N -2.272 118.170 120.570 -0.214 0.000 2.785 83 I HA 0.404 4.382 4.170 -0.500 -0.109 0.302 83 I C -1.341 174.590 176.117 -0.310 0.000 1.069 83 I CA -1.344 59.724 61.300 -0.387 0.000 1.045 83 I CB 3.874 41.704 38.000 -0.283 0.000 1.236 83 I HN -0.420 7.983 8.210 0.321 0.000 0.429 84 L N 2.339 123.367 121.223 -0.326 0.000 2.356 84 L HA 0.524 5.046 4.340 0.065 -0.143 0.277 84 L C -1.065 175.719 176.870 -0.143 0.000 0.996 84 L CA -0.807 53.949 54.840 -0.140 0.000 0.822 84 L CB 2.505 44.444 42.059 -0.200 0.000 1.256 84 L HN 1.047 8.937 8.230 -0.371 0.117 0.413 85 L N 3.045 124.223 121.223 -0.076 0.000 2.325 85 L HA 0.376 4.667 4.340 -0.082 0.000 0.278 85 L C -1.162 175.588 176.870 -0.199 0.000 1.023 85 L CA -2.078 52.724 54.840 -0.064 0.000 0.811 85 L CB -0.178 41.947 42.059 0.110 0.000 1.249 85 L HN 0.747 8.974 8.230 -0.005 0.000 0.431 86 N N 1.015 119.619 118.700 -0.160 0.000 2.477 86 N HA 0.597 5.075 4.740 -0.436 0.000 0.284 86 N C -0.860 174.548 175.510 -0.171 0.000 1.182 86 N CA -3.055 49.840 53.050 -0.259 0.000 0.949 86 N CB -0.098 38.301 38.487 -0.147 0.000 1.204 86 N HN 0.889 9.567 8.380 -0.066 -0.337 0.526 87 P HA 0.089 4.792 4.420 0.471 0.000 0.225 87 P C 0.324 177.644 177.300 0.034 0.000 1.156 87 P CA 2.030 65.194 63.100 0.108 0.000 0.787 87 P CB 0.326 32.078 31.700 0.086 0.000 0.802 88 S N -2.377 113.312 115.700 -0.017 0.000 2.414 88 S HA -0.301 4.174 4.470 0.008 0.000 0.227 88 S C 0.912 175.508 174.600 -0.007 0.000 1.022 88 S CA 2.442 60.640 58.200 -0.003 0.000 0.958 88 S CB -0.329 62.872 63.200 0.002 0.000 0.797 88 S HN 0.219 8.462 8.310 -0.051 0.037 0.493 89 D N -0.206 120.185 120.400 -0.015 0.000 2.162 89 D HA -0.142 4.537 4.640 0.066 0.000 0.205 89 D C 0.470 176.651 176.300 -0.198 0.000 0.964 89 D CA 1.798 55.805 54.000 0.012 0.000 0.847 89 D CB -0.163 40.694 40.800 0.096 0.000 0.988 89 D HN -0.568 7.790 8.370 -0.020 0.000 0.480 90 V N -4.752 114.928 119.914 -0.390 0.000 2.180 90 V HA 0.546 3.040 4.120 -2.711 0.000 0.265 90 V C -1.222 174.300 176.094 -0.953 0.000 1.214 90 V CA -3.006 58.538 62.300 -1.261 0.000 1.130 90 V CB -0.553 30.840 31.823 -0.717 0.000 1.266 90 V HN -0.560 7.536 8.190 -0.158 0.000 0.473 91 P HA 0.046 4.482 4.420 -0.123 -0.089 0.225 91 P C 0.858 178.067 177.300 -0.152 0.000 1.156 91 P CA 1.715 64.693 63.100 -0.203 0.000 0.787 91 P CB 0.494 32.197 31.700 0.005 0.000 0.802 92 W N -4.305 117.005 121.300 0.017 0.000 2.476 92 W HA -0.150 4.499 4.660 -0.018 0.000 0.281 92 W C 1.567 178.048 176.519 -0.063 0.000 1.230 92 W CA 1.007 58.340 57.345 -0.019 0.000 1.287 92 W CB -1.421 28.029 29.460 -0.017 0.000 1.108 92 W HN -0.304 7.533 8.180 -0.512 0.036 0.567 93 L N 0.854 121.697 121.223 -0.633 0.000 2.043 93 L HA -0.421 3.837 4.340 -0.136 0.000 0.212 93 L C 0.846 177.481 176.870 -0.390 0.000 1.075 93 L CA 2.759 57.344 54.840 -0.425 0.000 0.752 93 L CB 0.037 41.688 42.059 -0.681 0.000 0.891 93 L HN -0.963 6.375 8.230 -1.487 0.000 0.432 94 M N -5.164 114.209 119.600 -0.379 0.000 2.159 94 M HA -0.276 3.949 4.480 -0.424 0.000 0.263 94 M C 0.303 176.513 176.300 -0.151 0.000 1.063 94 M CA 2.264 57.393 55.300 -0.286 0.000 1.110 94 M CB 0.111 32.628 32.600 -0.139 0.000 1.374 94 M HN -0.563 7.498 8.290 -0.371 0.006 0.411 95 K N -1.383 118.971 120.400 -0.076 0.000 2.144 95 K HA 0.015 4.317 4.320 -0.030 0.000 0.270 95 K C -1.087 175.504 176.600 -0.014 0.000 1.005 95 K CA -0.751 55.523 56.287 -0.021 0.000 0.932 95 K CB 0.762 33.280 32.500 0.029 0.000 1.021 95 K HN -0.568 7.526 8.250 -0.066 0.116 0.462 96 K N 2.072 122.462 120.400 -0.016 0.000 2.382 96 K HA 0.031 4.336 4.320 -0.026 0.000 0.275 96 K C -0.986 175.621 176.600 0.011 0.000 1.009 96 K CA -1.000 55.280 56.287 -0.012 0.000 0.970 96 K CB -0.565 31.925 32.500 -0.016 0.000 0.934 96 K HN 0.059 8.299 8.250 -0.017 0.000 0.479 97 P HA 0.090 4.529 4.420 0.032 0.000 0.275 97 P C -1.609 175.694 177.300 0.005 0.000 1.228 97 P CA -0.021 63.090 63.100 0.018 0.000 0.786 97 P CB 0.606 32.315 31.700 0.015 0.000 0.927 98 L N 0.000 121.224 121.223 0.001 0.000 2.949 98 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 98 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 98 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 98 L HN 0.000 8.230 8.230 0.001 0.000 0.502