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 2jv7_1_B DATA FIRST_RESID 1 DATA SEQUENCE DQPSVGDAFD KYNEAVRVFT QLSSAANcDW AAcLSSLSAS SAAcIAAVGE DATA SEQUENCE LGLDVPLDLA cAATATSSAT EAcKGcLW 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 D HA 0.000 4.649 4.640 0.014 0.000 0.000 1 D C 0.000 176.310 176.300 0.017 0.000 0.000 1 D CA 0.000 54.009 54.000 0.016 0.000 0.000 1 D CB 0.000 40.806 40.800 0.010 0.000 0.000 2 Q N 3.148 122.955 119.800 0.012 0.000 2.261 2 Q HA 0.419 4.767 4.340 0.014 0.000 0.252 2 Q C -1.223 174.777 176.000 -0.001 0.000 0.915 2 Q CA -1.233 54.572 55.803 0.004 0.000 0.915 2 Q CB 1.003 29.727 28.738 -0.024 0.000 1.204 2 Q HN 0.216 8.492 8.270 0.011 0.000 0.421 3 P HA 0.055 4.478 4.420 0.004 0.000 0.222 3 P C -1.182 176.120 177.300 0.003 0.000 1.153 3 P CA 0.555 63.658 63.100 0.005 0.000 0.798 3 P CB 1.008 32.714 31.700 0.009 0.000 0.796 4 S N -2.250 113.451 115.700 0.001 0.000 2.776 4 S HA 0.091 4.562 4.470 0.002 0.000 0.292 4 S C 0.099 174.699 174.600 0.000 0.000 1.187 4 S CA -0.963 57.240 58.200 0.005 0.000 0.834 4 S CB 1.938 65.146 63.200 0.014 0.000 1.199 4 S HN -0.652 7.633 8.310 -0.000 0.026 0.514 5 V N 1.805 121.731 119.914 0.019 0.000 2.302 5 V HA -0.083 4.031 4.120 -0.010 0.000 0.243 5 V C 1.333 177.519 176.094 0.153 0.000 1.036 5 V CA 2.469 64.799 62.300 0.049 0.000 1.020 5 V CB 0.012 31.873 31.823 0.064 0.000 0.657 5 V HN 0.171 8.374 8.190 0.021 0.000 0.453 6 G N -1.304 107.563 108.800 0.112 0.000 2.402 6 G HA2 -0.259 3.791 3.960 0.150 0.000 0.216 6 G HA3 -0.259 3.730 3.960 0.049 0.000 0.216 6 G C 0.928 175.909 174.900 0.135 0.000 1.162 6 G CA 2.386 47.557 45.100 0.118 0.000 0.777 6 G HN 0.215 8.543 8.290 0.063 0.000 0.539 7 D N 1.486 121.933 120.400 0.077 0.000 2.178 7 D HA -0.247 4.433 4.640 0.068 0.000 0.201 7 D C 1.930 178.266 176.300 0.060 0.000 0.980 7 D CA 3.503 57.540 54.000 0.062 0.000 0.842 7 D CB -0.395 40.427 40.800 0.036 0.000 0.948 7 D HN 0.269 8.673 8.370 0.056 0.000 0.472 8 A N 0.274 123.105 122.820 0.018 0.000 1.892 8 A HA -0.366 3.929 4.320 -0.041 0.000 0.218 8 A C 1.608 179.119 177.584 -0.122 0.000 1.188 8 A CA 2.896 54.876 52.037 -0.095 0.000 0.631 8 A CB -0.598 18.241 19.000 -0.268 0.000 0.822 8 A HN -0.635 7.332 8.150 0.026 0.199 0.447 9 F N -1.977 117.893 119.950 -0.132 0.000 2.065 9 F HA -0.519 3.981 4.527 -0.045 0.000 0.298 9 F C 1.703 177.555 175.800 0.087 0.000 1.112 9 F CA 4.792 62.771 58.000 -0.036 0.000 1.212 9 F CB -0.415 38.553 39.000 -0.052 0.000 0.975 9 F HN -0.495 7.925 8.300 0.200 0.000 0.476 10 D N -0.502 120.031 120.400 0.221 0.000 2.154 10 D HA -0.464 4.458 4.640 0.146 -0.195 0.190 10 D C 2.428 178.805 176.300 0.130 0.000 1.003 10 D CA 3.634 57.721 54.000 0.145 0.000 0.849 10 D CB -0.026 40.831 40.800 0.095 0.000 0.942 10 D HN -0.724 7.772 8.370 0.211 0.000 0.446 11 K N -0.856 119.616 120.400 0.119 0.000 2.026 11 K HA -0.297 4.072 4.320 0.083 0.000 0.208 11 K C 2.476 179.166 176.600 0.149 0.000 1.048 11 K CA 2.415 58.767 56.287 0.109 0.000 0.929 11 K CB -0.310 32.246 32.500 0.093 0.000 0.713 11 K HN -0.888 7.431 8.250 0.107 -0.005 0.439 12 Y N 0.132 120.416 120.300 -0.028 0.000 2.014 12 Y HA -0.483 4.036 4.550 -0.052 0.000 0.272 12 Y C 1.889 177.781 175.900 -0.013 0.000 1.164 12 Y CA 3.873 61.936 58.100 -0.062 0.000 1.114 12 Y CB -0.287 38.041 38.460 -0.220 0.000 0.961 12 Y HN 0.441 8.705 8.280 0.252 0.168 0.489 13 N N -2.147 116.679 118.700 0.210 0.000 2.027 13 N HA -0.591 4.203 4.740 0.091 0.000 0.200 13 N C 1.963 177.486 175.510 0.022 0.000 1.042 13 N CA 3.203 56.320 53.050 0.111 0.000 0.871 13 N CB -0.482 38.089 38.487 0.139 0.000 1.063 13 N HN 0.492 8.932 8.380 0.299 0.120 0.438 14 E N -0.087 120.138 120.200 0.042 0.000 2.130 14 E HA -0.375 3.980 4.350 0.008 0.000 0.196 14 E C 1.858 178.460 176.600 0.002 0.000 0.998 14 E CA 2.893 59.304 56.400 0.019 0.000 0.806 14 E CB -0.747 28.973 29.700 0.033 0.000 0.738 14 E HN -0.454 7.949 8.360 0.072 0.000 0.459 15 A N -1.677 121.149 122.820 0.009 0.000 1.929 15 A HA -0.123 4.225 4.320 0.047 0.000 0.216 15 A C 2.048 179.646 177.584 0.024 0.000 1.176 15 A CA 2.533 54.586 52.037 0.027 0.000 0.628 15 A CB -0.504 18.510 19.000 0.024 0.000 0.816 15 A HN -0.320 7.734 8.150 0.024 0.111 0.444 16 V N -0.742 119.071 119.914 -0.168 0.000 2.374 16 V HA -0.383 3.222 4.120 -0.857 0.000 0.241 16 V C 0.835 176.508 176.094 -0.701 0.000 1.034 16 V CA 2.971 64.867 62.300 -0.673 0.000 1.037 16 V CB 0.535 31.952 31.823 -0.676 0.000 0.682 16 V HN 0.241 8.147 8.190 -0.141 0.199 0.463 17 R N -0.978 119.320 120.500 -0.338 0.000 2.133 17 R HA -0.322 3.853 4.340 -0.275 0.000 0.247 17 R C 2.653 178.845 176.300 -0.179 0.000 1.151 17 R CA 2.077 58.039 56.100 -0.230 0.000 0.971 17 R CB -1.352 28.882 30.300 -0.110 0.000 0.866 17 R HN 0.485 8.516 8.270 -0.229 0.101 0.447 18 V N -3.098 116.746 119.914 -0.117 0.000 2.488 18 V HA -0.193 3.906 4.120 -0.035 0.000 0.246 18 V C 1.385 177.493 176.094 0.024 0.000 1.046 18 V CA 3.285 65.565 62.300 -0.033 0.000 1.053 18 V CB -0.720 31.109 31.823 0.010 0.000 0.679 18 V HN -0.776 7.336 8.190 -0.111 0.012 0.458 19 F N 0.363 120.301 119.950 -0.021 0.000 2.146 19 F HA -0.160 4.363 4.527 -0.007 0.000 0.298 19 F C 1.457 177.260 175.800 0.006 0.000 1.096 19 F CA 2.103 60.095 58.000 -0.013 0.000 1.275 19 F CB -1.459 37.520 39.000 -0.035 0.000 1.008 19 F HN -0.719 7.460 8.300 -0.029 0.103 0.480 20 T N 2.020 116.564 114.554 -0.017 0.000 2.770 20 T HA -0.194 4.504 4.350 0.402 -0.108 0.258 20 T C 2.237 176.926 174.700 -0.018 0.000 1.039 20 T CA 4.103 66.247 62.100 0.074 0.000 1.143 20 T CB -0.262 68.513 68.868 -0.156 0.000 0.866 20 T HN 0.074 7.953 8.240 -0.601 0.000 0.428 21 Q N 0.800 120.548 119.800 -0.087 0.000 2.437 21 Q HA -0.172 4.104 4.340 -0.106 0.000 0.210 21 Q C 2.726 178.710 176.000 -0.028 0.000 0.972 21 Q CA 1.615 57.372 55.803 -0.077 0.000 0.903 21 Q CB -1.103 27.586 28.738 -0.081 0.000 0.967 21 Q HN -0.533 7.654 8.270 -0.138 0.000 0.486 22 L N -0.587 120.650 121.223 0.022 0.000 2.042 22 L HA -0.337 4.019 4.340 0.027 0.000 0.210 22 L C 2.323 179.222 176.870 0.049 0.000 1.076 22 L CA 3.437 58.306 54.840 0.049 0.000 0.749 22 L CB -0.762 41.354 42.059 0.095 0.000 0.893 22 L HN -0.325 7.773 8.230 0.037 0.154 0.432 23 S N -1.540 114.203 115.700 0.071 0.000 2.357 23 S HA -0.225 4.290 4.470 0.076 0.000 0.221 23 S C 1.958 176.536 174.600 -0.037 0.000 1.031 23 S CA 3.410 61.643 58.200 0.055 0.000 0.982 23 S CB -0.379 62.896 63.200 0.126 0.000 0.853 23 S HN -0.309 7.972 8.310 0.105 0.092 0.458 24 S N 2.033 117.676 115.700 -0.095 0.000 2.335 24 S HA -0.127 4.599 4.470 -0.149 -0.345 0.216 24 S C 2.443 176.995 174.600 -0.079 0.000 1.032 24 S CA 2.620 60.742 58.200 -0.131 0.000 1.000 24 S CB -0.052 63.038 63.200 -0.184 0.000 0.928 24 S HN -0.560 7.692 8.310 -0.097 0.000 0.434 25 A N 0.767 123.550 122.820 -0.062 0.000 1.997 25 A HA -0.327 3.965 4.320 -0.046 0.000 0.221 25 A C 1.412 178.979 177.584 -0.029 0.000 1.172 25 A CA 2.584 54.596 52.037 -0.042 0.000 0.645 25 A CB -0.746 18.235 19.000 -0.032 0.000 0.813 25 A HN 0.147 8.144 8.150 -0.066 0.114 0.454 26 A N -3.671 119.136 122.820 -0.021 0.000 1.902 26 A HA -0.208 4.110 4.320 -0.004 0.000 0.217 26 A C 0.375 177.948 177.584 -0.018 0.000 1.181 26 A CA 2.312 54.343 52.037 -0.009 0.000 0.623 26 A CB 0.060 19.064 19.000 0.007 0.000 0.818 26 A HN -0.208 7.819 8.150 -0.022 0.110 0.443 27 N N -7.593 111.088 118.700 -0.032 0.000 2.142 27 N HA -0.024 4.700 4.740 -0.028 0.000 0.303 27 N C -1.076 174.405 175.510 -0.048 0.000 0.961 27 N CA -0.075 52.955 53.050 -0.034 0.000 0.683 27 N CB 1.847 40.316 38.487 -0.029 0.000 2.023 27 N HN 0.278 8.527 8.380 -0.043 0.105 0.826 28 c N -0.232 118.327 118.600 -0.069 0.000 3.253 28 c HA 0.254 4.778 4.570 -0.076 0.000 0.342 28 c C -2.657 171.349 174.090 -0.140 0.000 1.306 28 c CA -0.351 55.928 56.329 -0.084 0.000 1.207 28 c CB 1.201 43.675 42.510 -0.061 0.000 1.479 28 c HN -0.327 7.858 8.230 -0.076 0.000 0.469 29 D N 0.531 120.835 120.400 -0.160 0.000 2.342 29 D HA 0.241 4.697 4.640 -0.425 -0.071 0.243 29 D C -0.262 175.929 176.300 -0.183 0.000 1.019 29 D CA -1.473 52.349 54.000 -0.297 0.000 0.864 29 D CB 1.701 42.316 40.800 -0.309 0.000 1.315 29 D HN 0.017 8.317 8.370 -0.115 0.000 0.468 30 W N -0.425 120.856 121.300 -0.032 0.000 2.379 30 W HA -0.239 4.391 4.660 -0.051 0.000 0.307 30 W C 1.429 177.938 176.519 -0.017 0.000 1.200 30 W CA 1.950 59.273 57.345 -0.036 0.000 1.297 30 W CB -0.804 28.633 29.460 -0.039 0.000 1.140 30 W HN 0.070 7.728 8.180 -0.870 0.000 0.507 31 A N -1.397 121.567 122.820 0.240 0.000 2.617 31 A HA -0.556 3.836 4.320 0.121 0.000 0.236 31 A C 0.913 178.675 177.584 0.297 0.000 0.514 31 A CA 1.782 53.940 52.037 0.203 0.000 1.126 31 A CB -1.843 17.203 19.000 0.076 0.000 1.393 31 A HN 0.060 8.093 8.150 -0.195 0.000 0.693 32 A N -2.376 120.612 122.820 0.281 0.000 1.898 32 A HA -0.238 4.152 4.320 0.116 0.000 0.216 32 A C 1.628 179.281 177.584 0.115 0.000 1.181 32 A CA 3.199 55.328 52.037 0.154 0.000 0.620 32 A CB -0.345 18.710 19.000 0.091 0.000 0.819 32 A HN 0.312 8.504 8.150 0.298 0.137 0.442 33 c N -1.899 116.735 118.600 0.058 0.000 2.453 33 c HA -0.214 4.244 4.570 -0.186 0.000 0.277 33 c C 1.953 176.034 174.090 -0.016 0.000 1.262 33 c CA 2.898 59.073 56.329 -0.257 0.000 1.718 33 c CB -2.090 39.778 42.510 -1.070 0.000 2.031 33 c HN 0.195 8.538 8.230 0.188 0.000 0.480 34 L N -3.924 117.529 121.223 0.383 0.000 2.043 34 L HA -0.341 4.263 4.340 0.362 -0.047 0.212 34 L C 1.800 178.782 176.870 0.186 0.000 1.075 34 L CA 2.925 58.002 54.840 0.394 0.000 0.752 34 L CB -1.050 41.286 42.059 0.461 0.000 0.891 34 L HN -0.367 8.333 8.230 0.784 0.000 0.432 35 S N -1.564 114.227 115.700 0.152 0.000 2.387 35 S HA -0.340 4.182 4.470 0.086 0.000 0.230 35 S C 1.581 176.217 174.600 0.061 0.000 1.035 35 S CA 3.112 61.366 58.200 0.090 0.000 1.014 35 S CB -0.446 62.799 63.200 0.075 0.000 0.836 35 S HN -0.494 7.929 8.310 0.190 0.001 0.466 36 S N 1.386 117.111 115.700 0.042 0.000 2.374 36 S HA -0.337 4.139 4.470 0.009 0.000 0.227 36 S C 1.238 175.853 174.600 0.024 0.000 1.037 36 S CA 3.441 61.648 58.200 0.011 0.000 1.024 36 S CB -0.164 63.014 63.200 -0.037 0.000 0.861 36 S HN -0.090 8.109 8.310 0.046 0.139 0.456 37 L N 0.938 122.188 121.223 0.046 0.000 2.005 37 L HA -0.156 4.210 4.340 0.043 0.000 0.207 37 L C 1.085 177.988 176.870 0.056 0.000 1.072 37 L CA 2.424 57.298 54.840 0.057 0.000 0.744 37 L CB 0.015 42.127 42.059 0.089 0.000 0.895 37 L HN -0.669 7.503 8.230 0.061 0.095 0.433 38 S N -2.351 113.387 115.700 0.064 0.000 2.595 38 S HA -0.227 4.274 4.470 0.052 0.000 0.235 38 S C 0.760 175.385 174.600 0.040 0.000 0.974 38 S CA 1.393 59.625 58.200 0.054 0.000 0.942 38 S CB -0.109 63.126 63.200 0.058 0.000 0.766 38 S HN -0.537 7.820 8.310 0.078 0.000 0.536 39 A N 1.386 124.227 122.820 0.036 0.000 1.909 39 A HA 0.011 4.346 4.320 0.025 0.000 0.210 39 A C -1.137 176.460 177.584 0.022 0.000 1.273 39 A CA 1.057 53.110 52.037 0.026 0.000 0.654 39 A CB 1.057 20.069 19.000 0.020 0.000 0.945 39 A HN -0.726 7.261 8.150 0.039 0.186 0.471 40 S N -4.034 111.679 115.700 0.021 0.000 3.087 40 S HA -0.099 4.385 4.470 0.023 0.000 0.248 40 S C -1.460 173.149 174.600 0.014 0.000 0.514 40 S CA 0.372 58.583 58.200 0.019 0.000 0.611 40 S CB 0.246 63.455 63.200 0.016 0.000 0.778 40 S HN -0.288 8.035 8.310 0.022 0.000 0.673 41 S N 5.207 120.917 115.700 0.016 0.000 2.502 41 S HA 0.445 4.919 4.470 0.006 0.000 0.304 41 S C 0.358 174.965 174.600 0.012 0.000 1.097 41 S CA -1.627 56.580 58.200 0.011 0.000 1.045 41 S CB 2.434 65.641 63.200 0.011 0.000 1.019 41 S HN -0.159 8.164 8.310 0.021 0.000 0.481 42 A N 3.672 126.497 122.820 0.008 0.000 2.234 42 A HA -0.262 4.064 4.320 0.009 0.000 0.216 42 A C 0.414 178.004 177.584 0.010 0.000 1.167 42 A CA 2.389 54.431 52.037 0.008 0.000 0.698 42 A CB -0.442 18.561 19.000 0.005 0.000 0.779 42 A HN 0.661 8.814 8.150 0.005 0.000 0.475 43 A N -2.678 120.149 122.820 0.012 0.000 1.859 43 A HA -0.112 4.215 4.320 0.012 0.000 0.212 43 A C 1.290 178.887 177.584 0.021 0.000 1.238 43 A CA 1.999 54.044 52.037 0.014 0.000 0.613 43 A CB -0.807 18.201 19.000 0.012 0.000 0.904 43 A HN 0.113 8.158 8.150 0.011 0.111 0.457 44 c N -1.696 116.920 118.600 0.027 0.000 2.396 44 c HA -0.330 4.349 4.570 0.042 -0.084 0.279 44 c C 2.213 176.323 174.090 0.032 0.000 1.229 44 c CA 1.806 58.157 56.329 0.037 0.000 1.801 44 c CB -2.289 40.248 42.510 0.044 0.000 2.050 44 c HN 0.302 8.548 8.230 0.026 0.000 0.491 45 I N -0.248 120.337 120.570 0.025 0.000 2.339 45 I HA -0.214 3.971 4.170 0.024 0.000 0.245 45 I C 1.326 177.454 176.117 0.018 0.000 1.096 45 I CA 2.770 64.083 61.300 0.022 0.000 1.408 45 I CB -0.630 37.381 38.000 0.018 0.000 1.092 45 I HN -0.866 7.326 8.210 0.023 0.032 0.423 46 A N -1.077 121.752 122.820 0.016 0.000 2.131 46 A HA -0.296 4.031 4.320 0.012 0.000 0.220 46 A C 1.849 179.442 177.584 0.015 0.000 1.158 46 A CA 2.549 54.594 52.037 0.013 0.000 0.665 46 A CB -1.115 17.891 19.000 0.010 0.000 0.795 46 A HN -0.596 7.493 8.150 0.016 0.071 0.460 47 A N -1.767 121.065 122.820 0.019 0.000 1.873 47 A HA -0.289 4.043 4.320 0.020 0.000 0.215 47 A C 2.067 179.665 177.584 0.023 0.000 1.186 47 A CA 2.575 54.626 52.037 0.023 0.000 0.616 47 A CB -0.567 18.451 19.000 0.031 0.000 0.823 47 A HN 0.466 8.465 8.150 0.021 0.164 0.442 48 V N -1.776 118.153 119.914 0.024 0.000 2.363 48 V HA -0.429 3.707 4.120 0.027 0.000 0.254 48 V C 1.829 177.934 176.094 0.018 0.000 1.074 48 V CA 3.230 65.544 62.300 0.023 0.000 1.069 48 V CB -0.805 31.031 31.823 0.021 0.000 0.659 48 V HN -0.191 7.903 8.190 0.025 0.111 0.455 49 G N -4.536 104.273 108.800 0.015 0.000 2.603 49 G HA2 -0.002 3.965 3.960 0.011 0.000 0.214 49 G HA3 -0.002 3.964 3.960 0.010 0.000 0.214 49 G C -0.224 174.683 174.900 0.011 0.000 1.140 49 G CA 0.076 45.182 45.100 0.012 0.000 0.800 49 G HN -0.644 7.636 8.290 0.015 0.019 0.533 50 E N 0.272 120.479 120.200 0.012 0.000 2.437 50 E HA 0.043 4.398 4.350 0.008 0.000 0.195 50 E C -1.352 175.254 176.600 0.011 0.000 1.029 50 E CA -0.924 55.482 56.400 0.010 0.000 0.948 50 E CB 0.761 30.466 29.700 0.009 0.000 1.082 50 E HN -0.081 8.149 8.360 0.014 0.138 0.456 51 L N -2.027 119.203 121.223 0.012 0.000 1.337 51 L HA -0.134 4.212 4.340 0.010 0.000 0.570 51 L C -1.216 175.664 176.870 0.016 0.000 0.998 51 L CA 0.766 55.613 54.840 0.012 0.000 1.212 51 L CB 0.194 42.258 42.059 0.009 0.000 2.086 51 L HN -0.693 7.493 8.230 0.013 0.052 1.091 52 G N 3.507 112.316 108.800 0.015 0.000 2.256 52 G HA2 -0.366 3.604 3.960 0.016 0.000 0.279 52 G HA3 -0.366 3.600 3.960 0.010 0.000 0.279 52 G C -0.120 174.798 174.900 0.030 0.000 0.998 52 G CA 1.215 46.325 45.100 0.017 0.000 0.720 52 G HN 0.486 8.783 8.290 0.012 0.000 0.521 53 L N -6.043 115.198 121.223 0.029 0.000 3.076 53 L HA -0.413 4.194 4.340 0.030 -0.249 0.587 53 L C -0.812 176.078 176.870 0.033 0.000 1.322 53 L CA -0.526 54.335 54.840 0.035 0.000 1.034 53 L CB -2.667 39.422 42.059 0.049 0.000 1.895 53 L HN -0.311 7.882 8.230 0.023 0.050 0.789 54 D N -0.629 119.785 120.400 0.024 0.000 7.852 54 D HA -0.382 4.350 4.640 0.016 -0.082 0.156 54 D C 1.010 177.325 176.300 0.024 0.000 1.133 54 D CA 1.369 55.380 54.000 0.019 0.000 0.907 54 D CB 0.168 40.977 40.800 0.014 0.000 1.634 54 D HN -0.207 8.105 8.370 0.020 0.070 0.929 55 V N 7.237 127.167 119.914 0.026 0.000 2.277 55 V HA -0.413 3.736 4.120 0.048 0.000 0.253 55 V C -1.570 174.536 176.094 0.020 0.000 1.067 55 V CA 4.974 67.293 62.300 0.031 0.000 1.047 55 V CB -0.449 31.389 31.823 0.025 0.000 0.649 55 V HN 0.515 8.719 8.190 0.023 0.000 0.447 56 P HA -0.200 4.216 4.420 -0.006 0.000 0.221 56 P C -0.162 177.143 177.300 0.007 0.000 1.145 56 P CA 2.350 65.450 63.100 0.001 0.000 0.795 56 P CB -0.277 31.421 31.700 -0.004 0.000 0.775 57 L N -4.648 116.584 121.223 0.015 0.000 2.296 57 L HA -0.048 4.300 4.340 0.013 0.000 0.193 57 L C 1.720 178.608 176.870 0.030 0.000 1.123 57 L CA 1.392 56.243 54.840 0.019 0.000 0.805 57 L CB 0.207 42.277 42.059 0.018 0.000 1.004 57 L HN -0.150 7.892 8.230 0.017 0.198 0.478 58 D N -0.739 119.685 120.400 0.041 0.000 2.084 58 D HA -0.256 4.417 4.640 0.055 0.000 0.199 58 D C 2.119 178.464 176.300 0.075 0.000 0.981 58 D CA 3.123 57.158 54.000 0.059 0.000 0.841 58 D CB -0.007 40.834 40.800 0.067 0.000 0.997 58 D HN -0.203 8.189 8.370 0.038 0.000 0.454 59 L N -1.203 120.070 121.223 0.083 0.000 2.465 59 L HA -0.203 4.215 4.340 0.129 0.000 0.224 59 L C 2.270 179.187 176.870 0.078 0.000 1.145 59 L CA 1.921 56.823 54.840 0.103 0.000 0.834 59 L CB -1.379 40.750 42.059 0.116 0.000 0.944 59 L HN -0.032 8.242 8.230 0.073 0.000 0.451 60 A N -0.701 122.149 122.820 0.049 0.000 1.984 60 A HA -0.164 4.171 4.320 0.024 0.000 0.214 60 A C 1.439 179.040 177.584 0.028 0.000 1.173 60 A CA 2.771 54.824 52.037 0.027 0.000 0.673 60 A CB -1.010 17.996 19.000 0.010 0.000 0.830 60 A HN 0.402 8.518 8.150 0.047 0.062 0.453 61 c N -0.760 117.862 118.600 0.038 0.000 2.457 61 c HA -0.314 4.266 4.570 0.016 0.000 0.278 61 c C 1.371 175.492 174.090 0.051 0.000 1.309 61 c CA 1.737 58.087 56.329 0.034 0.000 1.735 61 c CB -2.102 40.432 42.510 0.039 0.000 1.992 61 c HN 0.031 8.061 8.230 0.044 0.227 0.493 62 A N -0.828 122.041 122.820 0.083 0.000 1.903 62 A HA -0.202 4.189 4.320 0.117 0.000 0.213 62 A C 1.853 179.528 177.584 0.151 0.000 1.185 62 A CA 2.569 54.679 52.037 0.122 0.000 0.628 62 A CB -0.515 18.575 19.000 0.149 0.000 0.830 62 A HN 0.505 8.544 8.150 0.082 0.161 0.446 63 A N -1.639 121.260 122.820 0.132 0.000 1.969 63 A HA -0.248 4.323 4.320 0.266 -0.091 0.218 63 A C 1.178 178.799 177.584 0.062 0.000 1.169 63 A CA 2.519 54.648 52.037 0.153 0.000 0.635 63 A CB -0.597 18.456 19.000 0.089 0.000 0.810 63 A HN 0.436 8.419 8.150 0.104 0.230 0.445 64 T N -3.060 111.490 114.554 -0.006 0.000 3.284 64 T HA -0.251 4.003 4.350 -0.160 0.000 0.252 64 T C -1.216 173.375 174.700 -0.182 0.000 1.144 64 T CA 0.830 62.864 62.100 -0.108 0.000 1.021 64 T CB -0.714 68.112 68.868 -0.069 0.000 0.984 64 T HN -0.045 8.066 8.240 0.023 0.143 0.545 65 A N -1.620 121.156 122.820 -0.075 0.000 1.565 65 A HA 0.348 4.575 4.320 -0.207 -0.031 0.157 65 A C -0.088 177.721 177.584 0.374 0.000 1.542 65 A CA 1.216 53.260 52.037 0.011 0.000 2.830 65 A CB 0.187 19.214 19.000 0.044 0.000 3.033 65 A HN -0.382 7.598 8.150 0.038 0.192 1.309 66 T N 0.139 114.874 114.554 0.300 0.000 2.852 66 T HA -0.123 4.462 4.350 0.390 0.000 0.256 66 T C 1.459 176.334 174.700 0.291 0.000 1.038 66 T CA 2.682 64.967 62.100 0.309 0.000 1.141 66 T CB -0.124 68.857 68.868 0.188 0.000 0.869 66 T HN 0.062 8.422 8.240 0.202 0.000 0.439 67 S N 0.700 116.552 115.700 0.253 0.000 2.407 67 S HA -0.248 4.322 4.470 0.167 0.000 0.235 67 S C -0.534 174.289 174.600 0.372 0.000 1.036 67 S CA 1.974 60.323 58.200 0.248 0.000 1.013 67 S CB 0.264 63.611 63.200 0.246 0.000 0.820 67 S HN -0.423 7.947 8.310 0.224 0.074 0.476 68 S N -1.586 114.421 115.700 0.511 0.000 3.080 68 S HA -0.450 4.920 4.470 1.247 -0.152 0.790 68 S C -1.785 173.307 174.600 0.819 0.000 0.736 68 S CA 0.940 59.639 58.200 0.832 0.000 1.493 68 S CB -0.879 62.633 63.200 0.521 0.000 1.047 68 S HN -0.449 8.123 8.310 0.439 0.001 0.709 69 A N 4.003 127.297 122.820 0.791 0.000 2.056 69 A HA 0.050 4.912 4.320 0.903 0.000 0.230 69 A C -1.872 175.910 177.584 0.331 0.000 2.771 69 A CA 0.379 52.738 52.037 0.538 0.000 1.995 69 A CB 0.976 20.038 19.000 0.102 0.000 0.355 69 A HN 0.177 8.715 8.150 0.646 0.000 0.878 70 T N -0.011 114.614 114.554 0.120 0.000 2.891 70 T HA 0.032 4.374 4.350 -0.015 0.000 0.315 70 T C -0.232 174.565 174.700 0.161 0.000 1.054 70 T CA -1.798 60.224 62.100 -0.129 0.000 0.958 70 T CB 0.030 68.508 68.868 -0.650 0.000 1.008 70 T HN -0.372 7.794 8.240 -0.123 0.000 0.521 71 E N 8.960 129.461 120.200 0.501 0.000 2.510 71 E HA -0.226 4.669 4.350 0.908 0.000 0.202 71 E C -0.425 176.274 176.600 0.166 0.000 1.072 71 E CA 1.762 58.529 56.400 0.612 0.000 0.883 71 E CB -0.286 29.739 29.700 0.542 0.000 0.818 71 E HN 0.629 9.198 8.360 0.349 0.000 0.548 72 A N -2.109 120.723 122.820 0.019 0.000 1.997 72 A HA -0.024 4.291 4.320 -0.009 0.000 0.212 72 A C 0.808 178.330 177.584 -0.103 0.000 1.178 72 A CA 1.677 53.687 52.037 -0.045 0.000 0.698 72 A CB 0.972 19.935 19.000 -0.062 0.000 0.842 72 A HN -0.294 7.734 8.150 -0.011 0.116 0.458 73 c N -2.884 115.593 118.600 -0.204 0.000 3.183 73 c HA 0.404 4.916 4.570 -0.098 0.000 0.285 73 c C 0.266 174.333 174.090 -0.037 0.000 1.313 73 c CA -0.414 55.807 56.329 -0.179 0.000 1.711 73 c CB 0.005 42.306 42.510 -0.349 0.000 2.135 73 c HN 0.051 8.012 8.230 -0.289 0.095 0.651 74 K N 1.172 121.517 120.400 -0.092 0.000 2.592 74 K HA -0.155 4.562 4.320 0.662 0.000 0.241 74 K C 1.060 177.566 176.600 -0.157 0.000 1.108 74 K CA 1.900 58.181 56.287 -0.010 0.000 1.213 74 K CB 0.405 32.458 32.500 -0.745 0.000 1.607 74 K HN -0.276 7.810 8.250 -0.182 0.055 0.509 75 G N -3.548 104.986 108.800 -0.443 0.000 2.160 75 G HA2 -0.285 3.448 3.960 -0.378 0.000 0.251 75 G HA3 -0.285 3.556 3.960 -0.198 0.000 0.251 75 G C -0.847 173.944 174.900 -0.181 0.000 1.008 75 G CA 1.144 46.064 45.100 -0.299 0.000 0.724 75 G HN 0.362 8.129 8.290 -0.872 0.000 0.514 76 c N -4.659 113.831 118.600 -0.183 0.000 3.671 76 c HA -0.008 4.495 4.570 -0.111 0.000 0.401 76 c C -0.317 173.661 174.090 -0.187 0.000 1.507 76 c CA 1.068 57.318 56.329 -0.131 0.000 2.037 76 c CB 0.195 42.657 42.510 -0.080 0.000 2.457 76 c HN -0.246 7.793 8.230 -0.263 0.033 0.471 77 L N -2.330 118.696 121.223 -0.329 0.000 2.590 77 L HA 0.217 4.383 4.340 -0.426 -0.082 0.227 77 L C -0.264 176.397 176.870 -0.349 0.000 1.099 77 L CA -0.364 54.081 54.840 -0.659 0.000 0.872 77 L CB 0.753 41.795 42.059 -1.694 0.000 1.088 77 L HN 0.067 8.192 8.230 -0.174 0.000 0.479 78 W N 0.000 121.345 121.300 0.075 0.000 2.388 78 W HA 0.000 5.038 4.660 0.630 0.000 0.303 78 W CA 0.000 57.531 57.345 0.310 0.000 1.226 78 W CB 0.000 29.585 29.460 0.208 0.000 1.126 78 W HN 0.000 8.248 8.180 0.114 0.000 0.535