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 2kt6_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLKGKRLFAI LRLADGSQPP FGASVTSEKG RELGMVADEG LAWLSGVTPG DATA SEQUENCE ETLSVNWDGK IQcQVNVPET AISDQQLLLP cTPQK 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 4.117 4.120 -0.005 0.000 0.244 1 V C 0.000 176.089 176.094 -0.009 0.000 1.182 1 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 1 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 2 L N 1.918 123.135 121.223 -0.010 0.000 2.709 2 L HA 0.204 4.533 4.340 -0.018 0.000 0.236 2 L C 0.133 176.993 176.870 -0.016 0.000 1.266 2 L CA -0.179 54.652 54.840 -0.015 0.000 0.987 2 L CB 0.066 42.118 42.059 -0.013 0.000 1.306 2 L HN -0.287 7.938 8.230 -0.008 0.000 0.467 3 K N 0.457 120.847 120.400 -0.017 0.000 2.190 3 K HA 0.083 4.392 4.320 -0.018 0.000 0.202 3 K C 0.666 177.250 176.600 -0.027 0.000 1.045 3 K CA -0.271 56.005 56.287 -0.019 0.000 0.976 3 K CB 0.675 33.166 32.500 -0.015 0.000 0.849 3 K HN 0.142 8.382 8.250 -0.016 0.000 0.468 4 G N -2.901 105.882 108.800 -0.028 0.000 2.561 4 G HA2 0.114 4.046 3.960 -0.047 0.000 0.310 4 G HA3 0.114 4.046 3.960 -0.047 0.000 0.310 4 G C -2.246 172.632 174.900 -0.037 0.000 1.292 4 G CA -0.387 44.689 45.100 -0.041 0.000 0.811 4 G HN -0.501 7.775 8.290 -0.023 0.000 0.482 5 K N -2.437 117.933 120.400 -0.050 0.000 1.761 5 K HA 0.301 4.607 4.320 -0.025 0.000 0.267 5 K C -2.405 174.164 176.600 -0.052 0.000 0.747 5 K CA -1.142 55.120 56.287 -0.042 0.000 0.496 5 K CB 3.057 35.532 32.500 -0.042 0.000 2.314 5 K HN -0.077 8.134 8.250 -0.065 0.000 0.786 6 R N -0.375 120.092 120.500 -0.055 0.000 2.787 6 R HA 0.584 4.912 4.340 -0.047 -0.016 0.271 6 R C -1.581 174.624 176.300 -0.159 0.000 0.993 6 R CA -0.858 55.214 56.100 -0.047 0.000 0.993 6 R CB 2.499 32.818 30.300 0.032 0.000 1.155 6 R HN 0.102 8.322 8.270 -0.084 0.000 0.486 7 L N -4.151 116.955 121.223 -0.194 0.000 2.357 7 L HA 0.828 4.663 4.340 -0.842 0.000 0.244 7 L C -1.525 175.082 176.870 -0.438 0.000 1.115 7 L CA -1.728 52.810 54.840 -0.504 0.000 0.919 7 L CB 2.636 44.472 42.059 -0.371 0.000 1.532 7 L HN 0.785 8.845 8.230 -0.064 0.131 0.416 8 F N -2.788 117.015 119.950 -0.245 0.000 2.366 8 F HA 0.383 4.480 4.527 -0.717 0.000 0.366 8 F C -0.987 174.604 175.800 -0.349 0.000 1.096 8 F CA -2.341 55.361 58.000 -0.497 0.000 1.060 8 F CB -0.348 38.297 39.000 -0.592 0.000 1.282 8 F HN 0.157 8.078 8.300 -0.632 0.000 0.450 9 A N 3.169 125.877 122.820 -0.187 0.000 2.312 9 A HA 0.827 5.256 4.320 -0.107 -0.173 0.326 9 A C -1.787 175.711 177.584 -0.144 0.000 1.172 9 A CA -2.400 49.557 52.037 -0.134 0.000 0.821 9 A CB 3.024 21.964 19.000 -0.099 0.000 1.166 9 A HN 0.961 8.953 8.150 -0.263 0.000 0.493 10 I N 2.181 122.689 120.570 -0.103 0.000 2.388 10 I HA 0.393 4.635 4.170 -0.119 -0.144 0.281 10 I C -1.183 174.892 176.117 -0.070 0.000 1.046 10 I CA -1.070 60.173 61.300 -0.096 0.000 1.187 10 I CB 0.325 38.277 38.000 -0.081 0.000 1.351 10 I HN 0.416 8.479 8.210 -0.083 0.098 0.472 11 L N 7.681 128.861 121.223 -0.071 0.000 2.276 11 L HA 0.467 4.948 4.340 -0.033 -0.161 0.286 11 L C -0.986 175.855 176.870 -0.049 0.000 1.061 11 L CA -1.085 53.727 54.840 -0.046 0.000 0.807 11 L CB -0.612 41.428 42.059 -0.031 0.000 1.177 11 L HN 0.418 8.595 8.230 -0.087 0.000 0.429 12 R N 0.988 121.472 120.500 -0.027 0.000 2.574 12 R HA 0.375 4.770 4.340 -0.046 -0.081 0.288 12 R C -1.163 175.140 176.300 0.005 0.000 1.004 12 R CA -3.229 52.856 56.100 -0.025 0.000 0.895 12 R CB 3.460 33.745 30.300 -0.025 0.000 1.191 12 R HN 0.342 8.601 8.270 -0.019 0.000 0.444 13 L N 2.585 123.818 121.223 0.017 0.000 2.543 13 L HA 0.052 4.707 4.340 0.073 -0.271 0.285 13 L C 2.025 178.914 176.870 0.031 0.000 1.236 13 L CA 0.485 55.355 54.840 0.050 0.000 0.871 13 L CB -0.423 41.679 42.059 0.070 0.000 1.121 13 L HN 0.303 8.406 8.230 -0.007 0.123 0.501 14 A N 6.912 129.753 122.820 0.036 0.000 2.019 14 A HA -0.310 4.020 4.320 0.017 0.000 0.219 14 A C 1.142 178.739 177.584 0.021 0.000 1.164 14 A CA 2.562 54.614 52.037 0.024 0.000 0.644 14 A CB -0.140 18.875 19.000 0.024 0.000 0.805 14 A HN 0.394 8.573 8.150 0.047 0.000 0.449 15 D N -2.957 117.460 120.400 0.029 0.000 2.219 15 D HA -0.139 4.514 4.640 0.021 0.000 0.205 15 D C 1.155 177.465 176.300 0.017 0.000 0.970 15 D CA 0.779 54.794 54.000 0.025 0.000 0.851 15 D CB 0.123 40.944 40.800 0.034 0.000 0.943 15 D HN -0.033 8.358 8.370 0.039 0.002 0.488 16 G N -1.923 106.885 108.800 0.013 0.000 2.159 16 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.170 16 G HA3 -0.278 3.684 3.960 0.004 0.000 0.170 16 G C -1.399 173.501 174.900 -0.001 0.000 1.007 16 G CA -0.261 44.841 45.100 0.004 0.000 0.672 16 G HN 0.077 8.175 8.290 0.015 0.201 0.507 17 S N -1.267 114.437 115.700 0.007 0.000 2.590 17 S HA 0.151 4.614 4.470 -0.012 0.000 0.282 17 S C -1.469 173.109 174.600 -0.038 0.000 1.136 17 S CA -1.305 56.893 58.200 -0.003 0.000 1.030 17 S CB 1.272 64.491 63.200 0.032 0.000 1.195 17 S HN -0.703 7.618 8.310 0.018 0.000 0.506 18 Q N -1.046 118.698 119.800 -0.093 0.000 2.305 18 Q HA 0.312 4.573 4.340 -0.132 0.000 0.271 18 Q C -2.286 173.460 176.000 -0.423 0.000 1.046 18 Q CA -3.162 52.526 55.803 -0.193 0.000 0.798 18 Q CB 2.345 30.952 28.738 -0.218 0.000 1.286 18 Q HN 0.087 8.307 8.270 -0.082 0.000 0.435 19 P HA 0.308 3.744 4.420 -1.641 0.000 0.277 19 P C -2.616 174.357 177.300 -0.544 0.000 1.354 19 P CA -0.889 61.842 63.100 -0.615 0.000 0.891 19 P CB -0.425 31.262 31.700 -0.022 0.000 1.058 20 P HA 0.511 4.951 4.420 -0.283 -0.190 0.336 20 P C -0.618 176.566 177.300 -0.193 0.000 1.288 20 P CA -2.160 60.680 63.100 -0.432 0.000 0.766 20 P CB 2.324 33.725 31.700 -0.498 0.000 1.461 21 F N 1.129 120.968 119.950 -0.185 0.000 2.477 21 F HA -0.449 4.099 4.527 -0.034 -0.042 0.392 21 F C 0.586 176.372 175.800 -0.024 0.000 1.028 21 F CA 1.448 59.407 58.000 -0.068 0.000 1.069 21 F CB -0.661 38.316 39.000 -0.038 0.000 0.970 21 F HN -0.198 8.152 8.300 0.084 0.000 0.540 22 G N 5.568 114.570 108.800 0.337 0.000 2.192 22 G HA2 -0.298 3.844 3.960 0.303 0.000 0.193 22 G HA3 -0.298 3.862 3.960 0.332 0.000 0.193 22 G C -1.406 173.639 174.900 0.241 0.000 0.999 22 G CA -0.471 44.814 45.100 0.309 0.000 0.659 22 G HN -0.028 8.243 8.290 0.126 0.094 0.503 23 A N 2.432 125.353 122.820 0.168 0.000 2.541 23 A HA 0.001 4.749 4.320 0.373 -0.204 0.293 23 A C -0.470 177.207 177.584 0.156 0.000 1.307 23 A CA -0.462 51.698 52.037 0.205 0.000 0.978 23 A CB -0.411 18.642 19.000 0.089 0.000 1.111 23 A HN 0.362 8.389 8.150 0.088 0.175 0.535 24 S N 6.287 122.092 115.700 0.175 0.000 2.457 24 S HA -0.011 4.651 4.470 0.104 -0.129 0.294 24 S C -0.143 174.519 174.600 0.104 0.000 1.201 24 S CA 1.436 59.709 58.200 0.122 0.000 1.112 24 S CB 0.012 63.279 63.200 0.111 0.000 1.018 24 S HN 0.531 8.946 8.310 0.220 0.027 0.511 25 V N 3.461 123.422 119.914 0.078 0.000 2.333 25 V HA 0.676 5.050 4.120 0.069 -0.212 0.274 25 V C -1.395 174.726 176.094 0.045 0.000 1.028 25 V CA -2.298 60.038 62.300 0.060 0.000 0.851 25 V CB 0.505 32.354 31.823 0.044 0.000 1.000 25 V HN 1.000 9.120 8.190 0.071 0.113 0.456 26 T N 6.533 121.111 114.554 0.041 0.000 3.071 26 T HA 0.704 5.302 4.350 0.027 -0.232 0.311 26 T C 0.052 174.767 174.700 0.024 0.000 1.042 26 T CA -2.060 60.059 62.100 0.031 0.000 1.028 26 T CB 2.514 71.401 68.868 0.032 0.000 1.068 26 T HN 0.678 8.827 8.240 0.045 0.118 0.451 27 S N 8.104 123.815 115.700 0.018 0.000 2.598 27 S HA 0.067 4.750 4.470 0.015 -0.204 0.256 27 S C 1.104 175.711 174.600 0.013 0.000 1.350 27 S CA 0.074 58.282 58.200 0.014 0.000 0.984 27 S CB 1.137 64.343 63.200 0.009 0.000 0.930 27 S HN 0.349 8.617 8.310 0.016 0.052 0.577 28 E N -2.336 117.869 120.200 0.010 0.000 2.472 28 E HA -0.120 4.235 4.350 0.008 0.000 0.200 28 E C 0.929 177.533 176.600 0.007 0.000 1.046 28 E CA 1.836 58.241 56.400 0.007 0.000 0.871 28 E CB -0.404 29.299 29.700 0.005 0.000 0.806 28 E HN 0.221 8.586 8.360 0.009 0.000 0.533 29 K N -1.061 119.344 120.400 0.007 0.000 2.379 29 K HA 0.038 4.361 4.320 0.005 0.000 0.194 29 K C -0.091 176.514 176.600 0.008 0.000 1.031 29 K CA -1.247 55.044 56.287 0.006 0.000 1.037 29 K CB 0.509 33.012 32.500 0.005 0.000 0.824 29 K HN -0.493 7.693 8.250 0.007 0.069 0.516 30 G N -1.173 107.634 108.800 0.011 0.000 2.173 30 G HA2 -0.330 3.673 3.960 0.016 0.000 0.174 30 G HA3 -0.330 3.638 3.960 0.013 0.000 0.174 30 G C -1.267 173.642 174.900 0.014 0.000 1.025 30 G CA -0.294 44.815 45.100 0.014 0.000 0.706 30 G HN -0.608 7.579 8.290 0.011 0.110 0.499 31 R N 0.740 121.247 120.500 0.012 0.000 2.605 31 R HA -0.142 4.204 4.340 0.010 0.000 0.271 31 R C -0.687 175.623 176.300 0.016 0.000 1.418 31 R CA -1.607 54.500 56.100 0.011 0.000 1.102 31 R CB -0.477 29.827 30.300 0.007 0.000 1.131 31 R HN -0.562 7.781 8.270 0.012 -0.065 0.554 32 E N 6.133 126.345 120.200 0.019 0.000 1.893 32 E HA -0.020 4.480 4.350 0.029 -0.133 0.269 32 E C -0.735 175.880 176.600 0.026 0.000 1.129 32 E CA -0.013 56.402 56.400 0.026 0.000 0.904 32 E CB -0.851 28.867 29.700 0.030 0.000 1.077 32 E HN 0.070 8.440 8.360 0.017 0.000 0.407 33 L N 2.376 123.613 121.223 0.024 0.000 2.162 33 L HA -0.082 4.268 4.340 0.016 0.000 0.205 33 L C 0.573 177.465 176.870 0.035 0.000 1.086 33 L CA 0.164 55.016 54.840 0.020 0.000 0.778 33 L CB 0.341 42.403 42.059 0.006 0.000 0.928 33 L HN 0.262 8.508 8.230 0.026 0.000 0.446 34 G N -6.186 102.640 108.800 0.044 0.000 2.360 34 G HA2 0.046 4.050 3.960 0.073 0.000 0.276 34 G HA3 0.046 4.050 3.960 0.072 0.000 0.276 34 G C -3.269 171.670 174.900 0.066 0.000 1.256 34 G CA 0.622 45.761 45.100 0.064 0.000 0.890 34 G HN -0.437 7.878 8.290 0.042 0.000 0.486 35 M N -2.213 117.431 119.600 0.074 0.000 2.365 35 M HA 0.670 5.464 4.480 0.069 -0.273 0.287 35 M C -0.162 176.152 176.300 0.025 0.000 1.154 35 M CA -0.514 54.826 55.300 0.067 0.000 0.941 35 M CB 4.901 37.556 32.600 0.091 0.000 1.704 35 M HN 0.073 8.420 8.290 0.095 0.000 0.479 36 V N 3.477 123.378 119.914 -0.022 0.000 2.540 36 V HA -0.290 3.932 4.120 -0.117 -0.172 0.297 36 V C -0.515 175.348 176.094 -0.385 0.000 1.024 36 V CA 1.290 63.507 62.300 -0.138 0.000 1.105 36 V CB 0.170 31.909 31.823 -0.140 0.000 0.938 36 V HN 0.265 8.427 8.190 0.017 0.038 0.482 37 A N 7.244 129.759 122.820 -0.508 0.000 3.253 37 A HA 0.217 2.918 4.320 -2.698 0.000 0.290 37 A C -2.144 174.834 177.584 -1.009 0.000 0.950 37 A CA -0.795 50.506 52.037 -1.226 0.000 0.986 37 A CB -0.104 18.616 19.000 -0.465 0.000 1.104 37 A HN 0.763 8.766 8.150 -0.245 0.000 0.481 38 D N -1.390 118.502 120.400 -0.847 0.000 2.415 38 D HA -0.109 4.583 4.640 0.087 0.000 0.128 38 D C -1.007 175.246 176.300 -0.079 0.000 0.781 38 D CA 0.563 54.451 54.000 -0.185 0.000 1.249 38 D CB 1.152 41.932 40.800 -0.034 0.000 4.942 38 D HN -0.537 7.337 8.370 -0.827 0.000 0.685 39 E N 2.727 122.944 120.200 0.029 0.000 3.361 39 E HA -0.414 3.942 4.350 0.009 0.000 0.443 39 E C -0.485 176.070 176.600 -0.075 0.000 1.573 39 E CA 2.531 58.923 56.400 -0.013 0.000 1.190 39 E CB -0.480 29.205 29.700 -0.025 0.000 1.374 39 E HN 0.494 8.930 8.360 0.126 0.000 0.442 40 G N -3.120 105.622 108.800 -0.098 0.000 4.424 40 G HA2 0.299 4.292 3.960 -0.149 0.000 0.287 40 G HA3 0.299 4.258 3.960 -0.120 -0.071 0.287 40 G C -2.717 172.106 174.900 -0.128 0.000 1.023 40 G CA -0.393 44.632 45.100 -0.125 0.000 0.790 40 G HN -0.172 8.067 8.290 -0.085 0.000 0.468 41 L N 2.309 123.446 121.223 -0.143 0.000 2.262 41 L HA 0.727 5.115 4.340 -0.193 -0.164 0.288 41 L C -2.796 173.953 176.870 -0.201 0.000 1.035 41 L CA -1.115 53.611 54.840 -0.190 0.000 0.820 41 L CB 1.988 43.929 42.059 -0.196 0.000 1.204 41 L HN -0.015 8.132 8.230 -0.139 0.000 0.424 42 A N 5.918 128.622 122.820 -0.193 0.000 2.276 42 A HA 0.502 4.903 4.320 -0.031 -0.100 0.316 42 A C -1.388 176.086 177.584 -0.184 0.000 1.229 42 A CA -1.969 50.004 52.037 -0.107 0.000 0.851 42 A CB 2.042 21.017 19.000 -0.042 0.000 1.165 42 A HN 0.834 8.859 8.150 -0.209 0.000 0.513 43 W N 4.868 126.164 121.300 -0.006 0.000 2.351 43 W HA 0.038 4.780 4.660 0.136 0.000 0.421 43 W C -0.525 176.017 176.519 0.039 0.000 1.000 43 W CA 0.445 57.825 57.345 0.058 0.000 1.610 43 W CB -1.572 27.915 29.460 0.045 0.000 1.700 43 W HN 0.105 8.496 8.180 0.351 0.000 0.351 44 L N 1.972 123.237 121.223 0.069 0.000 2.490 44 L HA 0.477 4.965 4.340 0.073 -0.104 0.245 44 L C 0.680 177.583 176.870 0.054 0.000 1.185 44 L CA -0.546 54.322 54.840 0.046 0.000 0.813 44 L CB 1.342 43.388 42.059 -0.021 0.000 1.233 44 L HN 0.260 8.384 8.230 -0.014 0.097 0.489 45 S N 0.585 116.302 115.700 0.028 0.000 2.389 45 S HA 0.175 4.652 4.470 0.012 0.000 0.201 45 S C -1.103 173.492 174.600 -0.008 0.000 1.422 45 S CA -0.607 57.604 58.200 0.018 0.000 1.216 45 S CB 0.181 63.406 63.200 0.041 0.000 1.130 45 S HN -0.015 8.303 8.310 0.014 0.000 0.465 46 G N 2.288 111.066 108.800 -0.037 0.000 2.689 46 G HA2 -0.398 3.543 3.960 -0.055 0.000 0.273 46 G HA3 -0.398 3.523 3.960 -0.027 0.023 0.273 46 G C -1.295 173.586 174.900 -0.032 0.000 1.062 46 G CA -0.025 45.052 45.100 -0.039 0.000 1.279 46 G HN 0.090 8.344 8.290 -0.060 0.000 0.547 47 V N 1.072 120.960 119.914 -0.043 0.000 2.530 47 V HA -0.147 3.960 4.120 -0.022 0.000 0.282 47 V C -0.190 175.886 176.094 -0.030 0.000 1.048 47 V CA 0.062 62.342 62.300 -0.033 0.000 0.997 47 V CB 0.552 32.351 31.823 -0.039 0.000 0.987 47 V HN 0.053 8.207 8.190 -0.061 0.000 0.477 48 T N 9.102 123.644 114.554 -0.020 0.000 2.780 48 T HA 0.256 4.593 4.350 -0.021 0.000 0.294 48 T C -2.032 172.657 174.700 -0.018 0.000 0.949 48 T CA -1.698 60.392 62.100 -0.018 0.000 1.074 48 T CB 0.031 68.892 68.868 -0.012 0.000 0.910 48 T HN -0.024 8.457 8.240 -0.016 -0.251 0.501 49 P HA -0.209 4.353 4.420 -0.019 -0.154 0.265 49 P C -0.245 177.048 177.300 -0.012 0.000 1.222 49 P CA -0.248 62.842 63.100 -0.017 0.000 0.767 49 P CB -0.301 31.387 31.700 -0.019 0.000 0.801 50 G N 4.985 113.778 108.800 -0.010 0.000 2.237 50 G HA2 -0.251 3.763 3.960 -0.007 0.000 0.153 50 G HA3 -0.251 3.705 3.960 -0.007 0.000 0.153 50 G C -1.308 173.588 174.900 -0.005 0.000 1.039 50 G CA -0.284 44.811 45.100 -0.007 0.000 0.719 50 G HN 0.023 8.193 8.290 -0.011 0.114 0.491 51 E N -1.268 118.930 120.200 -0.005 0.000 2.334 51 E HA 0.337 4.686 4.350 -0.002 0.000 0.256 51 E C -1.621 174.980 176.600 0.001 0.000 0.958 51 E CA -2.022 54.377 56.400 -0.002 0.000 0.821 51 E CB 3.166 32.865 29.700 -0.002 0.000 1.269 51 E HN -0.280 7.965 8.360 -0.006 0.111 0.413 52 T N 3.252 117.808 114.554 0.003 0.000 3.064 52 T HA 0.526 5.050 4.350 0.007 -0.170 0.367 52 T C -0.866 173.840 174.700 0.010 0.000 1.202 52 T CA -1.487 60.617 62.100 0.006 0.000 1.133 52 T CB 0.344 69.215 68.868 0.006 0.000 1.074 52 T HN 0.188 8.430 8.240 0.003 0.000 0.519 53 L N 8.188 129.419 121.223 0.013 0.000 2.492 53 L HA -0.141 4.209 4.340 0.017 0.000 0.280 53 L C -0.456 176.429 176.870 0.025 0.000 1.240 53 L CA 1.259 56.110 54.840 0.019 0.000 0.831 53 L CB 1.062 43.134 42.059 0.022 0.000 1.100 53 L HN 0.782 8.932 8.230 0.011 0.087 0.505 54 S N 1.703 117.421 115.700 0.031 0.000 2.605 54 S HA 0.290 4.780 4.470 0.034 0.000 0.308 54 S C -1.353 173.281 174.600 0.056 0.000 1.113 54 S CA -0.657 57.564 58.200 0.035 0.000 1.049 54 S CB 1.124 64.338 63.200 0.023 0.000 1.001 54 S HN 0.299 8.538 8.310 0.028 0.088 0.480 55 V N 7.018 126.979 119.914 0.078 0.000 2.370 55 V HA 0.610 5.003 4.120 0.128 -0.197 0.283 55 V C -1.158 175.028 176.094 0.154 0.000 1.023 55 V CA -1.662 60.721 62.300 0.139 0.000 0.857 55 V CB 1.500 33.436 31.823 0.188 0.000 0.985 55 V HN 0.508 8.738 8.190 0.067 0.000 0.443 56 N N 7.734 126.537 118.700 0.173 0.000 2.314 56 N HA 0.533 5.495 4.740 -0.006 -0.226 0.294 56 N C -1.763 173.906 175.510 0.266 0.000 1.029 56 N CA -1.290 51.827 53.050 0.111 0.000 0.845 56 N CB 2.956 41.480 38.487 0.062 0.000 1.321 56 N HN 0.398 8.752 8.380 0.166 0.126 0.481 57 W N 3.547 124.869 121.300 0.037 0.000 4.082 57 W HA 0.565 5.258 4.660 0.055 0.000 0.398 57 W C -0.221 176.320 176.519 0.038 0.000 1.770 57 W CA -0.187 57.187 57.345 0.048 0.000 1.179 57 W CB 0.783 30.279 29.460 0.060 0.000 1.741 57 W HN 0.232 8.227 8.180 -0.229 0.047 0.623 58 D N 1.814 122.428 120.400 0.356 0.000 2.230 58 D HA -0.386 4.329 4.640 0.125 0.000 0.189 58 D C 1.175 177.358 176.300 -0.196 0.000 1.006 58 D CA 2.947 57.029 54.000 0.135 0.000 0.853 58 D CB -0.386 40.635 40.800 0.368 0.000 0.959 58 D HN 0.250 9.127 8.370 0.846 0.000 0.449 59 G N -4.783 103.654 108.800 -0.606 0.000 2.920 59 G HA2 -0.121 3.670 3.960 -0.281 0.000 0.208 59 G HA3 -0.121 3.627 3.960 -0.591 -0.143 0.208 59 G C -1.120 173.458 174.900 -0.535 0.000 1.159 59 G CA -0.379 44.406 45.100 -0.525 0.000 0.784 59 G HN 0.042 7.643 8.290 -1.147 0.000 0.535 60 K N -3.513 116.550 120.400 -0.561 0.000 2.376 60 K HA -0.544 3.928 4.320 -0.173 -0.255 0.463 60 K C -0.342 176.073 176.600 -0.310 0.000 1.822 60 K CA 1.503 57.612 56.287 -0.297 0.000 0.723 60 K CB -1.395 31.006 32.500 -0.165 0.000 1.223 60 K HN -0.435 7.271 8.250 -0.566 0.205 0.631 61 I N 3.014 123.482 120.570 -0.170 0.000 2.372 61 I HA -0.148 4.215 4.170 -0.073 -0.237 0.298 61 I C -0.053 175.969 176.117 -0.157 0.000 1.137 61 I CA 1.090 62.323 61.300 -0.110 0.000 1.314 61 I CB -0.740 37.232 38.000 -0.046 0.000 1.444 61 I HN 0.410 8.523 8.210 -0.162 0.000 0.541 62 Q N 4.838 124.514 119.800 -0.207 0.000 2.532 62 Q HA 0.176 4.418 4.340 -0.163 0.000 0.247 62 Q C -0.639 175.325 176.000 -0.060 0.000 0.872 62 Q CA 0.134 55.815 55.803 -0.204 0.000 0.963 62 Q CB 2.145 30.634 28.738 -0.415 0.000 1.159 62 Q HN 0.343 8.523 8.270 -0.150 0.000 0.598 63 c N -3.404 115.211 118.600 0.025 0.000 2.562 63 c HA 0.699 5.428 4.570 0.048 -0.131 0.332 63 c C -1.745 172.391 174.090 0.076 0.000 1.201 63 c CA -3.207 53.170 56.329 0.081 0.000 1.803 63 c CB 3.110 45.714 42.510 0.156 0.000 2.328 63 c HN -0.587 7.662 8.230 0.032 0.000 0.500 64 Q N -1.534 118.300 119.800 0.057 0.000 2.433 64 Q HA 0.364 4.817 4.340 0.056 -0.080 0.279 64 Q C -1.894 174.132 176.000 0.043 0.000 1.105 64 Q CA -1.495 54.336 55.803 0.046 0.000 0.815 64 Q CB 4.746 33.501 28.738 0.027 0.000 1.403 64 Q HN 0.339 8.540 8.270 0.055 0.101 0.435 65 V N 1.061 120.996 119.914 0.036 0.000 2.435 65 V HA 0.413 4.790 4.120 0.030 -0.239 0.290 65 V C -1.191 174.912 176.094 0.015 0.000 1.030 65 V CA -1.764 60.552 62.300 0.026 0.000 0.881 65 V CB 2.115 33.952 31.823 0.023 0.000 0.983 65 V HN 0.152 8.232 8.190 0.030 0.129 0.445 66 N N 7.584 126.291 118.700 0.011 0.000 2.420 66 N HA 0.113 4.976 4.740 0.006 -0.120 0.249 66 N C -0.953 174.557 175.510 -0.000 0.000 1.033 66 N CA -0.572 52.482 53.050 0.005 0.000 0.944 66 N CB 0.860 39.350 38.487 0.005 0.000 1.113 66 N HN -0.081 8.306 8.380 0.012 0.000 0.502 67 V N 7.107 127.020 119.914 -0.003 0.000 2.368 67 V HA 0.276 4.389 4.120 -0.011 0.000 0.266 67 V C -1.569 174.519 176.094 -0.009 0.000 1.045 67 V CA -2.821 59.474 62.300 -0.008 0.000 0.899 67 V CB 0.218 32.035 31.823 -0.010 0.000 1.006 67 V HN 0.503 8.593 8.190 -0.001 0.099 0.470 68 P HA 0.273 4.687 4.420 -0.009 0.000 0.279 68 P C -0.139 177.152 177.300 -0.014 0.000 1.276 68 P CA -1.372 61.721 63.100 -0.011 0.000 0.801 68 P CB 1.184 32.877 31.700 -0.011 0.000 1.127 69 E N -2.971 117.222 120.200 -0.013 0.000 2.478 69 E HA -0.220 4.122 4.350 -0.014 0.000 0.198 69 E C 0.310 176.900 176.600 -0.017 0.000 1.046 69 E CA 1.518 57.910 56.400 -0.014 0.000 0.870 69 E CB -0.408 29.286 29.700 -0.011 0.000 0.818 69 E HN 0.260 8.613 8.360 -0.011 0.000 0.527 70 T N -0.831 113.712 114.554 -0.018 0.000 3.272 70 T HA -0.047 4.291 4.350 -0.020 0.000 0.250 70 T C -0.824 173.860 174.700 -0.028 0.000 1.082 70 T CA -0.937 61.151 62.100 -0.021 0.000 0.968 70 T CB -0.297 68.560 68.868 -0.018 0.000 1.015 70 T HN -0.606 7.585 8.240 -0.016 0.040 0.563 71 A N 0.227 123.028 122.820 -0.030 0.000 2.425 71 A HA -0.009 4.284 4.320 -0.046 0.000 0.242 71 A C -1.535 176.020 177.584 -0.048 0.000 1.077 71 A CA 0.523 52.535 52.037 -0.041 0.000 0.781 71 A CB 1.035 20.012 19.000 -0.039 0.000 1.020 71 A HN -0.412 7.608 8.150 -0.026 0.114 0.494 72 I N 0.094 120.624 120.570 -0.067 0.000 3.195 72 I HA 0.152 4.286 4.170 -0.060 0.000 0.313 72 I C -1.305 174.746 176.117 -0.109 0.000 1.237 72 I CA -1.429 59.826 61.300 -0.075 0.000 0.963 72 I CB 2.359 40.318 38.000 -0.068 0.000 1.278 72 I HN -0.061 8.103 8.210 -0.077 0.000 0.460 73 S N 3.667 119.301 115.700 -0.109 0.000 2.525 73 S HA 0.112 4.493 4.470 -0.149 0.000 0.290 73 S C -0.189 174.289 174.600 -0.203 0.000 1.152 73 S CA 0.005 58.123 58.200 -0.137 0.000 1.072 73 S CB 0.970 64.117 63.200 -0.088 0.000 1.027 73 S HN 0.132 8.392 8.310 -0.084 0.000 0.500 74 D N 1.887 122.102 120.400 -0.310 0.000 2.955 74 D HA -0.301 4.134 4.640 -0.627 -0.171 0.226 74 D C -1.468 174.449 176.300 -0.638 0.000 1.178 74 D CA 2.084 55.810 54.000 -0.457 0.000 0.808 74 D CB -0.609 40.090 40.800 -0.168 0.000 1.099 74 D HN 0.024 8.236 8.370 -0.264 0.000 0.421 75 Q N -4.102 115.334 119.800 -0.607 0.000 2.587 75 Q HA 0.248 4.538 4.340 -0.083 0.000 0.293 75 Q C -1.746 174.121 176.000 -0.221 0.000 1.083 75 Q CA -1.643 53.985 55.803 -0.292 0.000 0.792 75 Q CB 4.322 33.008 28.738 -0.086 0.000 1.484 75 Q HN -0.587 7.317 8.270 -0.579 0.020 0.446 76 Q N 0.427 120.297 119.800 0.116 0.000 2.259 76 Q HA 0.809 5.443 4.340 0.085 -0.243 0.249 76 Q C -0.362 175.628 176.000 -0.016 0.000 0.914 76 Q CA 0.205 56.062 55.803 0.090 0.000 0.904 76 Q CB 1.435 30.235 28.738 0.103 0.000 1.213 76 Q HN 0.227 8.575 8.270 0.131 0.000 0.428 77 L N 4.528 125.724 121.223 -0.046 0.000 2.580 77 L HA 0.238 4.556 4.340 -0.036 0.000 0.266 77 L C -2.477 174.363 176.870 -0.050 0.000 0.955 77 L CA -0.399 54.412 54.840 -0.048 0.000 0.886 77 L CB 3.393 45.416 42.059 -0.060 0.000 1.263 77 L HN 0.379 8.578 8.230 -0.052 0.000 0.406 78 L N 3.624 124.823 121.223 -0.040 0.000 2.371 78 L HA 0.596 5.045 4.340 -0.051 -0.139 0.272 78 L C -1.546 175.305 176.870 -0.032 0.000 1.124 78 L CA -1.180 53.636 54.840 -0.041 0.000 0.816 78 L CB -0.015 42.023 42.059 -0.036 0.000 1.129 78 L HN 0.216 8.426 8.230 -0.033 0.000 0.448 79 L N 2.090 123.295 121.223 -0.030 0.000 2.388 79 L HA 0.555 4.884 4.340 -0.018 0.000 0.264 79 L C -2.300 174.564 176.870 -0.009 0.000 0.998 79 L CA -3.340 51.488 54.840 -0.019 0.000 0.817 79 L CB 3.667 45.714 42.059 -0.020 0.000 1.338 79 L HN 0.926 9.038 8.230 -0.034 0.097 0.414 80 P HA 0.177 4.602 4.420 0.007 0.000 0.279 80 P C -1.279 176.033 177.300 0.020 0.000 1.318 80 P CA -0.745 62.360 63.100 0.008 0.000 0.819 80 P CB -1.056 30.648 31.700 0.007 0.000 0.927 81 c N 7.792 126.410 118.600 0.030 0.000 2.158 81 c HA 0.367 5.151 4.570 0.058 -0.179 0.350 81 c C -0.657 173.471 174.090 0.063 0.000 1.064 81 c CA -2.400 53.963 56.329 0.058 0.000 1.507 81 c CB -1.188 41.368 42.510 0.076 0.000 1.934 81 c HN 0.885 9.042 8.230 0.024 0.088 0.479 82 T N 11.445 126.029 114.554 0.050 0.000 2.767 82 T HA 0.363 4.738 4.350 0.043 0.000 0.288 82 T C -2.247 172.479 174.700 0.045 0.000 0.963 82 T CA -1.171 60.955 62.100 0.042 0.000 1.019 82 T CB 0.335 69.219 68.868 0.027 0.000 0.923 82 T HN 0.583 8.849 8.240 0.044 0.000 0.468 83 P HA 0.113 4.755 4.420 0.035 -0.201 0.269 83 P C 0.283 177.592 177.300 0.015 0.000 1.209 83 P CA -0.162 62.957 63.100 0.033 0.000 0.776 83 P CB 0.611 32.331 31.700 0.033 0.000 0.876 84 Q N 1.578 121.379 119.800 0.002 0.000 2.167 84 Q HA -0.324 4.017 4.340 0.001 0.000 0.202 84 Q C 0.403 176.402 176.000 -0.002 0.000 0.970 84 Q CA 2.490 58.291 55.803 -0.003 0.000 0.855 84 Q CB 0.287 29.017 28.738 -0.014 0.000 0.911 84 Q HN 0.244 8.511 8.270 -0.005 0.000 0.438 85 K N 0.000 120.398 120.400 -0.003 0.000 2.780 85 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 85 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 85 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 85 K HN 0.000 8.204 8.250 -0.002 0.044 0.543