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 1hrz_1_A DATA FIRST_RESID 3 DATA SEQUENCE DRVKRPMNAF IVWSRDQRRK MALENPRMRN SEISKQLGYQ WKMLTEAEKW DATA SEQUENCE PFFQEAQKLQ AMHREKYPNY KYR 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 3 D HA 0.000 4.746 4.640 0.176 0.000 0.000 3 D C 0.000 176.356 176.300 0.093 0.000 0.000 3 D CA 0.000 54.066 54.000 0.111 0.000 0.000 3 D CB 0.000 40.836 40.800 0.060 0.000 0.000 4 R N 1.632 122.146 120.500 0.025 0.000 2.438 4 R HA 0.091 4.437 4.340 0.010 0.000 0.287 4 R C -0.052 176.156 176.300 -0.153 0.000 1.077 4 R CA -0.104 55.984 56.100 -0.020 0.000 1.034 4 R CB 0.538 30.843 30.300 0.010 0.000 0.993 4 R HN 0.040 8.322 8.270 0.020 0.000 0.459 5 V N 3.038 122.765 119.914 -0.312 0.000 3.336 5 V HA -0.053 3.722 4.120 -0.576 0.000 0.304 5 V C 0.340 176.203 176.094 -0.385 0.000 1.073 5 V CA -0.871 61.095 62.300 -0.557 0.000 1.074 5 V CB 1.156 32.446 31.823 -0.889 0.000 1.161 5 V HN -0.015 7.969 8.190 -0.343 0.000 0.460 6 K N 0.916 121.068 120.400 -0.413 0.000 2.136 6 K HA -0.050 4.173 4.320 -0.161 0.000 0.237 6 K C -1.018 175.475 176.600 -0.178 0.000 1.048 6 K CA 0.331 56.479 56.287 -0.232 0.000 0.880 6 K CB 0.335 32.701 32.500 -0.224 0.000 1.105 6 K HN -0.028 7.856 8.250 -0.610 0.000 0.507 7 R N -2.034 118.406 120.500 -0.100 0.000 2.928 7 R HA 0.354 4.685 4.340 -0.016 0.000 0.248 7 R C -2.602 173.689 176.300 -0.014 0.000 1.796 7 R CA -2.312 53.771 56.100 -0.028 0.000 1.477 7 R CB -1.897 28.414 30.300 0.017 0.000 1.484 7 R HN 0.198 8.409 8.270 -0.099 0.000 0.623 8 P HA 0.005 4.427 4.420 0.002 0.000 0.271 8 P C -0.675 176.627 177.300 0.002 0.000 1.238 8 P CA -0.525 62.588 63.100 0.022 0.000 0.794 8 P CB 0.613 32.385 31.700 0.120 0.000 0.959 9 M N -0.048 119.538 119.600 -0.023 0.000 2.250 9 M HA -0.137 4.324 4.480 -0.033 0.000 0.337 9 M C -0.164 176.090 176.300 -0.077 0.000 1.161 9 M CA 0.023 55.291 55.300 -0.054 0.000 1.088 9 M CB -0.240 32.305 32.600 -0.092 0.000 1.639 9 M HN -0.020 8.257 8.290 -0.021 0.000 0.447 10 N N 1.308 119.967 118.700 -0.067 0.000 2.524 10 N HA 0.056 4.744 4.740 -0.086 0.000 0.283 10 N C 0.884 176.259 175.510 -0.225 0.000 1.142 10 N CA -0.563 52.436 53.050 -0.086 0.000 0.984 10 N CB 1.412 39.904 38.487 0.009 0.000 1.155 10 N HN -0.116 8.244 8.380 -0.033 0.000 0.467 11 A N 1.928 124.552 122.820 -0.326 0.000 2.093 11 A HA -0.330 3.555 4.320 -0.727 0.000 0.222 11 A C 1.572 178.629 177.584 -0.878 0.000 1.162 11 A CA 2.495 54.138 52.037 -0.658 0.000 0.655 11 A CB -0.340 18.256 19.000 -0.672 0.000 0.805 11 A HN 0.668 8.671 8.150 -0.244 0.000 0.461 12 F N -0.628 118.980 119.950 -0.570 0.000 2.118 12 F HA -0.226 3.996 4.527 -0.509 0.000 0.293 12 F C 0.957 176.681 175.800 -0.127 0.000 1.102 12 F CA 2.537 60.342 58.000 -0.326 0.000 1.247 12 F CB 0.157 39.130 39.000 -0.046 0.000 1.017 12 F HN -0.443 7.733 8.300 -0.117 0.053 0.475 13 I N -1.524 118.911 120.570 -0.225 0.000 2.700 13 I HA -0.432 3.481 4.170 -0.429 0.000 0.261 13 I C 1.443 177.353 176.117 -0.344 0.000 1.219 13 I CA 2.959 64.094 61.300 -0.276 0.000 1.463 13 I CB -0.623 37.351 38.000 -0.044 0.000 1.092 13 I HN -0.868 7.378 8.210 0.059 0.000 0.452 14 V N 0.474 120.099 119.914 -0.483 0.000 2.255 14 V HA -0.475 3.388 4.120 -0.429 0.000 0.247 14 V C 1.403 177.154 176.094 -0.571 0.000 1.051 14 V CA 5.381 67.324 62.300 -0.595 0.000 1.018 14 V CB -0.495 30.803 31.823 -0.875 0.000 0.641 14 V HN 0.185 7.915 8.190 -0.520 0.148 0.445 15 W N -2.530 118.470 121.300 -0.499 0.000 2.318 15 W HA -0.347 4.064 4.660 -0.414 0.000 0.313 15 W C 2.515 178.890 176.519 -0.239 0.000 1.221 15 W CA 1.991 59.139 57.345 -0.329 0.000 1.266 15 W CB -1.131 28.309 29.460 -0.032 0.000 1.150 15 W HN -0.754 6.924 8.180 -0.836 0.000 0.496 16 S N -1.448 114.213 115.700 -0.066 0.000 2.389 16 S HA -0.409 4.041 4.470 -0.033 0.000 0.229 16 S C 2.497 177.061 174.600 -0.059 0.000 1.048 16 S CA 3.470 61.622 58.200 -0.080 0.000 1.117 16 S CB -0.436 62.681 63.200 -0.139 0.000 1.020 16 S HN -0.718 7.404 8.310 -0.198 0.069 0.430 17 R N -0.496 119.944 120.500 -0.101 0.000 2.171 17 R HA -0.391 3.913 4.340 -0.060 0.000 0.232 17 R C 2.581 178.850 176.300 -0.052 0.000 1.116 17 R CA 2.729 58.780 56.100 -0.082 0.000 0.901 17 R CB -1.118 29.110 30.300 -0.120 0.000 0.850 17 R HN -0.525 7.659 8.270 -0.144 0.000 0.431 18 D N -1.154 119.207 120.400 -0.065 0.000 2.110 18 D HA -0.140 4.500 4.640 -0.000 0.000 0.202 18 D C 2.429 178.753 176.300 0.041 0.000 0.975 18 D CA 2.785 56.782 54.000 -0.006 0.000 0.839 18 D CB -0.226 40.575 40.800 0.002 0.000 0.996 18 D HN -0.681 7.612 8.370 -0.129 0.000 0.464 19 Q N -0.191 119.656 119.800 0.079 0.000 2.077 19 Q HA -0.342 4.068 4.340 0.117 0.000 0.206 19 Q C 2.101 178.129 176.000 0.047 0.000 0.989 19 Q CA 2.911 58.778 55.803 0.107 0.000 0.853 19 Q CB -0.232 28.615 28.738 0.182 0.000 0.907 19 Q HN 0.257 8.489 8.270 0.070 0.080 0.418 20 R N -2.627 117.889 120.500 0.028 0.000 2.120 20 R HA -0.360 3.982 4.340 0.003 0.000 0.234 20 R C 1.849 178.153 176.300 0.007 0.000 1.123 20 R CA 3.034 59.139 56.100 0.008 0.000 0.975 20 R CB -0.526 29.774 30.300 0.000 0.000 0.866 20 R HN -0.024 8.144 8.270 0.027 0.118 0.446 21 R N -0.492 120.014 120.500 0.010 0.000 2.117 21 R HA -0.307 4.036 4.340 0.004 0.000 0.243 21 R C 1.784 178.091 176.300 0.012 0.000 1.143 21 R CA 2.714 58.820 56.100 0.009 0.000 0.968 21 R CB -0.991 29.316 30.300 0.012 0.000 0.863 21 R HN -0.334 7.832 8.270 0.011 0.110 0.444 22 K N -1.232 119.179 120.400 0.018 0.000 2.001 22 K HA -0.304 4.026 4.320 0.016 0.000 0.208 22 K C 2.122 178.722 176.600 0.001 0.000 1.048 22 K CA 3.160 59.456 56.287 0.015 0.000 0.932 22 K CB -0.324 32.190 32.500 0.023 0.000 0.715 22 K HN -0.493 7.651 8.250 0.026 0.122 0.437 23 M N -0.924 118.673 119.600 -0.005 0.000 2.213 23 M HA -0.301 4.167 4.480 -0.021 0.000 0.263 23 M C 1.888 178.181 176.300 -0.011 0.000 1.062 23 M CA 2.273 57.564 55.300 -0.015 0.000 1.105 23 M CB -0.252 32.335 32.600 -0.022 0.000 1.385 23 M HN -0.762 7.527 8.290 -0.002 0.000 0.417 24 A N -1.799 121.018 122.820 -0.005 0.000 1.968 24 A HA -0.171 4.145 4.320 -0.006 0.000 0.217 24 A C 1.609 179.191 177.584 -0.003 0.000 1.169 24 A CA 2.236 54.271 52.037 -0.004 0.000 0.638 24 A CB -0.548 18.451 19.000 -0.002 0.000 0.812 24 A HN 0.348 8.399 8.150 -0.002 0.098 0.446 25 L N -1.440 119.783 121.223 -0.001 0.000 1.988 25 L HA -0.335 4.005 4.340 -0.000 0.000 0.207 25 L C 2.448 179.316 176.870 -0.004 0.000 1.071 25 L CA 2.751 57.591 54.840 -0.000 0.000 0.744 25 L CB 0.295 42.356 42.059 0.003 0.000 0.893 25 L HN -0.230 7.907 8.230 0.000 0.093 0.433 26 E N -3.218 116.979 120.200 -0.006 0.000 2.299 26 E HA -0.122 4.224 4.350 -0.008 0.000 0.193 26 E C 0.102 176.695 176.600 -0.013 0.000 0.998 26 E CA 1.572 57.967 56.400 -0.009 0.000 0.851 26 E CB 0.789 30.482 29.700 -0.012 0.000 0.795 26 E HN -0.580 7.777 8.360 -0.005 0.000 0.492 27 N N -2.661 116.031 118.700 -0.014 0.000 2.672 27 N HA 0.344 5.074 4.740 -0.015 0.000 0.295 27 N C -2.269 173.234 175.510 -0.012 0.000 1.924 27 N CA -2.006 51.035 53.050 -0.016 0.000 0.851 27 N CB 0.254 38.728 38.487 -0.022 0.000 1.281 27 N HN -0.404 7.845 8.380 -0.012 0.125 0.494 28 P HA -0.005 4.405 4.420 -0.006 0.007 0.242 28 P C -0.677 176.619 177.300 -0.006 0.000 1.197 28 P CA 0.649 63.745 63.100 -0.006 0.000 0.765 28 P CB 0.215 31.912 31.700 -0.004 0.000 0.936 29 R N -2.488 118.007 120.500 -0.008 0.000 2.881 29 R HA 0.264 4.601 4.340 -0.006 0.000 0.331 29 R C -1.521 174.774 176.300 -0.009 0.000 1.207 29 R CA -1.727 54.368 56.100 -0.007 0.000 1.265 29 R CB -0.501 29.794 30.300 -0.007 0.000 1.351 29 R HN -0.247 7.906 8.270 -0.010 0.111 0.613 30 M N 0.972 120.567 119.600 -0.009 0.000 2.143 30 M HA -0.036 4.436 4.480 -0.013 0.000 0.348 30 M C 0.535 176.831 176.300 -0.007 0.000 1.375 30 M CA 0.227 55.520 55.300 -0.010 0.000 1.124 30 M CB -0.207 32.387 32.600 -0.011 0.000 1.669 30 M HN 0.010 8.296 8.290 -0.007 0.000 0.469 31 R N 3.932 124.428 120.500 -0.008 0.000 2.060 31 R HA -0.035 4.303 4.340 -0.004 0.000 0.218 31 R C 0.248 176.546 176.300 -0.003 0.000 1.200 31 R CA 1.180 57.277 56.100 -0.005 0.000 0.935 31 R CB -0.001 30.295 30.300 -0.006 0.000 0.814 31 R HN 0.531 8.795 8.270 -0.010 0.000 0.460 32 N N -1.272 117.425 118.700 -0.005 0.000 2.250 32 N HA -0.084 4.656 4.740 -0.000 0.000 0.256 32 N C 0.138 175.647 175.510 -0.000 0.000 1.302 32 N CA 0.349 53.397 53.050 -0.002 0.000 0.894 32 N CB 0.628 39.112 38.487 -0.005 0.000 1.067 32 N HN -0.047 8.329 8.380 -0.007 0.000 0.487 33 S N 0.917 116.619 115.700 0.003 0.000 3.315 33 S HA 0.163 4.638 4.470 0.009 0.000 0.195 33 S C -0.538 174.064 174.600 0.003 0.000 1.394 33 S CA 0.101 58.306 58.200 0.008 0.000 0.983 33 S CB -1.187 62.023 63.200 0.017 0.000 1.370 33 S HN 0.366 8.678 8.310 0.003 0.000 0.491 34 E N 4.474 124.670 120.200 -0.007 0.000 2.102 34 E HA -0.099 4.240 4.350 -0.018 0.000 0.190 34 E C 1.165 177.751 176.600 -0.023 0.000 0.971 34 E CA 2.185 58.574 56.400 -0.019 0.000 0.821 34 E CB -0.071 29.610 29.700 -0.031 0.000 0.777 34 E HN -0.456 7.861 8.360 -0.008 0.038 0.460 35 I N -1.092 119.468 120.570 -0.018 0.000 2.597 35 I HA -0.333 3.811 4.170 -0.044 0.000 0.262 35 I C 0.816 176.931 176.117 -0.003 0.000 1.194 35 I CA 2.441 63.729 61.300 -0.020 0.000 1.437 35 I CB -0.669 37.329 38.000 -0.005 0.000 1.096 35 I HN 0.394 8.597 8.210 -0.013 0.000 0.451 36 S N 1.026 116.738 115.700 0.020 0.000 2.335 36 S HA -0.241 4.295 4.470 0.109 0.000 0.217 36 S C 1.696 176.309 174.600 0.021 0.000 1.032 36 S CA 4.111 62.346 58.200 0.058 0.000 0.985 36 S CB -0.556 62.681 63.200 0.063 0.000 0.896 36 S HN -0.287 7.963 8.310 0.015 0.070 0.445 37 K N 1.440 121.838 120.400 -0.003 0.000 2.283 37 K HA -0.194 4.123 4.320 -0.006 0.000 0.202 37 K C 2.749 179.311 176.600 -0.064 0.000 1.048 37 K CA 2.896 59.171 56.287 -0.020 0.000 0.948 37 K CB -0.504 31.988 32.500 -0.013 0.000 0.742 37 K HN -0.602 7.648 8.250 -0.000 0.000 0.458 38 Q N -0.846 118.900 119.800 -0.090 0.000 2.046 38 Q HA -0.298 3.962 4.340 -0.132 0.000 0.200 38 Q C 2.027 177.886 176.000 -0.236 0.000 0.975 38 Q CA 2.899 58.619 55.803 -0.138 0.000 0.836 38 Q CB -0.032 28.627 28.738 -0.132 0.000 0.896 38 Q HN -0.069 8.128 8.270 -0.067 0.033 0.428 39 L N -1.358 119.667 121.223 -0.330 0.000 2.046 39 L HA -0.360 3.433 4.340 -0.912 0.000 0.208 39 L C 2.004 178.140 176.870 -1.223 0.000 1.077 39 L CA 2.497 56.852 54.840 -0.808 0.000 0.747 39 L CB -0.403 41.353 42.059 -0.505 0.000 0.896 39 L HN -0.680 7.430 8.230 -0.200 0.000 0.432 40 G N -2.414 106.022 108.800 -0.607 0.000 2.505 40 G HA2 -0.445 3.249 3.960 -0.443 0.000 0.220 40 G HA3 -0.445 3.445 3.960 -0.117 0.000 0.220 40 G C 0.397 175.113 174.900 -0.306 0.000 1.145 40 G CA 2.469 47.331 45.100 -0.396 0.000 0.761 40 G HN -0.479 7.627 8.290 -0.307 0.000 0.571 41 Y N 0.965 121.062 120.300 -0.337 0.000 2.224 41 Y HA -0.365 4.112 4.550 -0.123 0.000 0.289 41 Y C 1.485 177.243 175.900 -0.238 0.000 1.146 41 Y CA 2.854 60.827 58.100 -0.212 0.000 1.182 41 Y CB 0.040 38.396 38.460 -0.173 0.000 0.983 41 Y HN -0.874 7.248 8.280 -0.102 0.097 0.524 42 Q N -1.527 118.078 119.800 -0.325 0.000 2.167 42 Q HA -0.341 3.898 4.340 -0.168 0.000 0.202 42 Q C 2.020 177.998 176.000 -0.036 0.000 0.970 42 Q CA 2.972 58.586 55.803 -0.314 0.000 0.855 42 Q CB -0.240 28.143 28.738 -0.591 0.000 0.911 42 Q HN -0.375 7.495 8.270 -0.451 0.130 0.438 43 W N -1.237 119.959 121.300 -0.173 0.000 2.379 43 W HA -0.377 4.177 4.660 -0.176 0.000 0.307 43 W C 2.154 178.600 176.519 -0.120 0.000 1.200 43 W CA 0.735 58.001 57.345 -0.132 0.000 1.297 43 W CB 0.118 29.564 29.460 -0.022 0.000 1.140 43 W HN -0.266 7.484 8.180 -0.507 0.127 0.507 44 K N -3.363 117.077 120.400 0.067 0.000 2.515 44 K HA -0.241 4.093 4.320 0.023 0.000 0.196 44 K C 0.123 176.652 176.600 -0.118 0.000 1.038 44 K CA 1.908 58.169 56.287 -0.043 0.000 0.967 44 K CB -0.136 32.291 32.500 -0.121 0.000 0.780 44 K HN -0.795 7.458 8.250 0.005 0.000 0.483 45 M N -1.968 117.541 119.600 -0.152 0.000 2.542 45 M HA 0.045 4.471 4.480 -0.090 0.000 0.273 45 M C -1.734 174.541 176.300 -0.041 0.000 1.296 45 M CA -1.035 54.180 55.300 -0.143 0.000 0.631 45 M CB 1.373 33.794 32.600 -0.298 0.000 1.747 45 M HN -0.881 7.197 8.290 -0.125 0.137 0.378 46 L N 2.761 124.005 121.223 0.035 0.000 2.499 46 L HA -0.040 4.479 4.340 0.125 -0.105 0.273 46 L C 0.251 177.158 176.870 0.062 0.000 1.195 46 L CA 0.276 55.166 54.840 0.084 0.000 0.882 46 L CB 0.358 42.474 42.059 0.095 0.000 1.133 46 L HN -0.211 8.040 8.230 0.035 0.000 0.483 47 T N -0.923 113.683 114.554 0.086 0.000 2.737 47 T HA 0.045 4.433 4.350 0.062 0.000 0.296 47 T C 0.615 175.376 174.700 0.102 0.000 0.922 47 T CA -0.687 61.465 62.100 0.087 0.000 1.079 47 T CB 0.193 69.121 68.868 0.100 0.000 0.892 47 T HN -0.123 8.177 8.240 0.100 0.000 0.514 48 E N 7.255 127.497 120.200 0.069 0.000 2.153 48 E HA -0.377 3.998 4.350 0.042 0.000 0.194 48 E C 1.411 178.074 176.600 0.105 0.000 0.988 48 E CA 2.902 59.339 56.400 0.062 0.000 0.811 48 E CB -0.443 29.279 29.700 0.035 0.000 0.746 48 E HN 0.710 9.101 8.360 0.052 0.000 0.466 49 A N -1.837 121.049 122.820 0.110 0.000 2.131 49 A HA -0.155 4.262 4.320 0.161 0.000 0.220 49 A C 1.167 178.822 177.584 0.120 0.000 1.158 49 A CA 2.274 54.389 52.037 0.129 0.000 0.665 49 A CB -0.782 18.283 19.000 0.109 0.000 0.795 49 A HN 0.033 8.219 8.150 0.094 0.020 0.460 50 E N -3.878 116.404 120.200 0.137 0.000 2.372 50 E HA 0.160 4.615 4.350 0.176 0.000 0.201 50 E C 1.398 177.909 176.600 -0.147 0.000 0.938 50 E CA 1.008 57.520 56.400 0.187 0.000 0.944 50 E CB 0.456 30.417 29.700 0.435 0.000 0.937 50 E HN -0.383 7.876 8.360 0.146 0.188 0.495 51 K N 0.804 121.202 120.400 -0.005 0.000 1.963 51 K HA -0.272 4.142 4.320 0.157 0.000 0.216 51 K C 1.673 178.162 176.600 -0.185 0.000 1.045 51 K CA 3.203 59.443 56.287 -0.079 0.000 0.954 51 K CB -0.092 32.328 32.500 -0.134 0.000 0.732 51 K HN -0.605 7.598 8.250 0.096 0.105 0.442 52 W N -0.959 120.211 121.300 -0.216 0.000 2.269 52 W HA -0.319 4.283 4.660 -0.096 0.000 0.336 52 W C -1.724 174.700 176.519 -0.158 0.000 1.333 52 W CA 3.602 60.864 57.345 -0.138 0.000 1.299 52 W CB -2.813 26.591 29.460 -0.093 0.000 1.126 52 W HN -0.558 7.700 8.180 0.130 0.000 0.474 53 P HA -0.419 3.382 4.420 -1.032 0.000 0.210 53 P C 1.540 178.595 177.300 -0.408 0.000 1.151 53 P CA 2.588 65.257 63.100 -0.720 0.000 0.949 53 P CB -0.673 30.764 31.700 -0.437 0.000 0.786 54 F N -6.279 113.648 119.950 -0.038 0.000 2.615 54 F HA 0.082 4.543 4.527 -0.109 0.000 0.297 54 F C 1.731 177.488 175.800 -0.071 0.000 1.124 54 F CA 0.307 58.258 58.000 -0.080 0.000 1.451 54 F CB -0.895 38.023 39.000 -0.135 0.000 1.103 54 F HN -0.842 6.645 8.300 -1.355 0.000 0.569 55 F N 1.457 121.324 119.950 -0.137 0.000 2.293 55 F HA -0.436 4.135 4.527 0.073 0.000 0.300 55 F C 1.906 177.719 175.800 0.023 0.000 1.086 55 F CA 4.775 62.778 58.000 0.004 0.000 1.375 55 F CB -0.447 38.548 39.000 -0.009 0.000 1.045 55 F HN -0.154 8.084 8.300 -0.103 0.000 0.516 56 Q N -1.791 118.115 119.800 0.176 0.000 1.985 56 Q HA -0.475 3.975 4.340 0.183 0.000 0.207 56 Q C 2.453 178.496 176.000 0.072 0.000 0.996 56 Q CA 3.382 59.270 55.803 0.141 0.000 0.851 56 Q CB -0.535 28.271 28.738 0.113 0.000 0.921 56 Q HN -0.573 7.747 8.270 0.122 0.023 0.418 57 E N -0.040 120.178 120.200 0.030 0.000 2.072 57 E HA -0.294 4.055 4.350 -0.001 0.000 0.191 57 E C 1.874 178.453 176.600 -0.036 0.000 0.985 57 E CA 2.323 58.720 56.400 -0.005 0.000 0.801 57 E CB -0.245 29.446 29.700 -0.015 0.000 0.750 57 E HN -0.090 8.284 8.360 0.024 0.000 0.452 58 A N -1.503 121.280 122.820 -0.062 0.000 2.054 58 A HA -0.474 3.756 4.320 -0.150 0.000 0.223 58 A C 1.961 179.496 177.584 -0.083 0.000 1.169 58 A CA 3.169 55.124 52.037 -0.137 0.000 0.655 58 A CB -0.783 18.031 19.000 -0.310 0.000 0.812 58 A HN -0.307 7.817 8.150 -0.043 0.000 0.462 59 Q N -2.676 117.113 119.800 -0.017 0.000 2.046 59 Q HA -0.266 4.080 4.340 0.010 0.000 0.200 59 Q C 2.422 178.399 176.000 -0.039 0.000 0.975 59 Q CA 2.909 58.713 55.803 0.003 0.000 0.836 59 Q CB -0.190 28.576 28.738 0.047 0.000 0.896 59 Q HN -0.401 7.726 8.270 0.012 0.150 0.428 60 K N 0.473 120.844 120.400 -0.048 0.000 2.209 60 K HA -0.228 4.051 4.320 -0.067 0.000 0.204 60 K C 2.450 178.946 176.600 -0.174 0.000 1.048 60 K CA 2.736 58.974 56.287 -0.082 0.000 0.940 60 K CB -1.049 31.415 32.500 -0.059 0.000 0.729 60 K HN -0.310 7.842 8.250 -0.029 0.080 0.451 61 L N -0.307 120.803 121.223 -0.189 0.000 1.989 61 L HA -0.346 3.686 4.340 -0.514 0.000 0.211 61 L C 2.314 178.962 176.870 -0.371 0.000 1.071 61 L CA 3.363 58.003 54.840 -0.333 0.000 0.749 61 L CB -1.299 40.659 42.059 -0.169 0.000 0.890 61 L HN -0.408 7.630 8.230 -0.130 0.114 0.431 62 Q N -2.324 117.377 119.800 -0.165 0.000 2.020 62 Q HA -0.401 3.916 4.340 -0.039 0.000 0.202 62 Q C 2.792 178.749 176.000 -0.070 0.000 0.982 62 Q CA 3.171 58.927 55.803 -0.077 0.000 0.838 62 Q CB -0.358 28.364 28.738 -0.027 0.000 0.899 62 Q HN -0.788 7.407 8.270 -0.125 0.000 0.423 63 A N -0.425 122.352 122.820 -0.072 0.000 1.883 63 A HA -0.377 3.936 4.320 -0.011 0.000 0.217 63 A C 2.232 179.786 177.584 -0.050 0.000 1.186 63 A CA 3.200 55.212 52.037 -0.041 0.000 0.624 63 A CB -0.634 18.345 19.000 -0.035 0.000 0.822 63 A HN -0.373 7.733 8.150 -0.073 0.000 0.444 64 M N -2.895 116.631 119.600 -0.123 0.000 2.066 64 M HA -0.481 3.983 4.480 -0.027 0.000 0.259 64 M C 2.646 178.978 176.300 0.053 0.000 1.074 64 M CA 3.566 58.819 55.300 -0.079 0.000 1.114 64 M CB -0.674 31.827 32.600 -0.164 0.000 1.306 64 M HN -0.312 7.868 8.290 -0.183 0.000 0.411 65 H N -1.907 117.193 119.070 0.051 0.000 2.421 65 H HA -0.345 4.286 4.556 0.126 0.000 0.298 65 H C 2.803 178.227 175.328 0.160 0.000 1.087 65 H CA 2.144 58.264 56.048 0.120 0.000 1.330 65 H CB -0.156 29.674 29.762 0.115 0.000 1.388 65 H HN -0.641 7.317 8.280 -0.537 0.000 0.526 66 R N -3.120 117.499 120.500 0.198 0.000 2.152 66 R HA -0.302 4.160 4.340 0.204 0.000 0.232 66 R C 1.487 177.854 176.300 0.112 0.000 1.117 66 R CA 2.187 58.380 56.100 0.155 0.000 0.981 66 R CB -0.596 29.757 30.300 0.087 0.000 0.870 66 R HN -0.019 8.308 8.270 0.119 0.015 0.451 67 E N -2.439 117.802 120.200 0.068 0.000 2.208 67 E HA -0.136 4.224 4.350 0.017 0.000 0.193 67 E C 1.571 178.143 176.600 -0.047 0.000 0.988 67 E CA 1.547 57.955 56.400 0.015 0.000 0.828 67 E CB -0.417 29.285 29.700 0.002 0.000 0.763 67 E HN -0.594 7.678 8.360 0.073 0.131 0.478 68 K N -2.661 117.687 120.400 -0.087 0.000 2.418 68 K HA -0.114 4.008 4.320 -0.330 0.000 0.195 68 K C -0.225 175.917 176.600 -0.764 0.000 1.035 68 K CA 1.163 57.205 56.287 -0.408 0.000 1.003 68 K CB 0.748 32.961 32.500 -0.479 0.000 0.793 68 K HN -0.597 7.524 8.250 0.029 0.148 0.494 69 Y N -2.271 118.032 120.300 0.005 0.000 2.477 69 Y HA 0.235 4.794 4.550 0.015 0.000 0.340 69 Y C -1.938 173.999 175.900 0.062 0.000 0.987 69 Y CA -3.424 54.690 58.100 0.023 0.000 1.127 69 Y CB -0.851 37.610 38.460 0.000 0.000 1.139 69 Y HN -0.808 7.344 8.280 0.065 0.167 0.637 70 P HA -0.256 4.212 4.420 0.080 0.000 0.207 70 P C -0.038 177.333 177.300 0.118 0.000 1.115 70 P CA 1.799 64.957 63.100 0.095 0.000 0.956 70 P CB 0.579 32.313 31.700 0.056 0.000 0.774 71 N N -4.506 114.265 118.700 0.119 0.000 2.203 71 N HA -0.016 4.769 4.740 0.076 0.000 0.207 71 N C -1.705 173.866 175.510 0.101 0.000 1.130 71 N CA -0.711 52.392 53.050 0.088 0.000 0.861 71 N CB -0.005 38.511 38.487 0.047 0.000 1.005 71 N HN -0.095 8.357 8.380 0.120 0.000 0.507 72 Y N 1.716 122.059 120.300 0.072 0.000 2.637 72 Y HA -0.205 4.369 4.550 0.040 0.000 0.350 72 Y C -1.296 174.597 175.900 -0.011 0.000 1.069 72 Y CA 0.679 58.816 58.100 0.062 0.000 1.397 72 Y CB -0.958 37.601 38.460 0.165 0.000 1.163 72 Y HN -0.384 7.926 8.280 0.320 0.162 0.527 73 K N 5.463 125.797 120.400 -0.110 0.000 2.502 73 K HA 0.123 4.432 4.320 -0.019 0.000 0.252 73 K C -0.770 175.771 176.600 -0.098 0.000 1.043 73 K CA -1.379 54.880 56.287 -0.047 0.000 0.999 73 K CB 1.415 33.917 32.500 0.003 0.000 1.343 73 K HN -0.151 7.919 8.250 -0.299 0.000 0.513 74 Y N -1.222 119.073 120.300 -0.009 0.000 2.511 74 Y HA -0.136 4.438 4.550 0.039 0.000 0.332 74 Y C 0.567 176.450 175.900 -0.029 0.000 1.177 74 Y CA 1.320 59.420 58.100 0.001 0.000 1.422 74 Y CB 0.353 38.807 38.460 -0.009 0.000 1.271 74 Y HN -0.058 8.386 8.280 0.273 0.000 0.550 75 R N 0.000 120.579 120.500 0.131 0.000 2.786 75 R HA 0.000 4.362 4.340 0.037 0.000 0.208 75 R CA 0.000 56.134 56.100 0.057 0.000 0.921 75 R CB 0.000 30.291 30.300 -0.015 0.000 0.687 75 R HN 0.000 8.368 8.270 0.163 0.000 0.535