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 1z7t_1_A DATA FIRST_RESID 2 DATA SEQUENCE TVSIQMAGNL WKVHVKAGDQ IEKGQEVAIL ESMKMEIPIV ADRSGIVKEV DATA SEQUENCE KKKEGDFVNE GDVLLELSNS TQ 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 2 T HA 0.000 4.350 4.350 0.000 0.000 0.000 2 T C 0.000 174.699 174.700 -0.001 0.000 0.000 2 T CA 0.000 62.100 62.100 0.000 0.000 0.000 2 T CB 0.000 68.868 68.868 0.000 0.000 0.000 3 V N 0.441 120.354 119.914 -0.002 0.000 2.925 3 V HA 0.364 4.482 4.120 -0.004 0.000 0.311 3 V C -1.861 174.229 176.094 -0.008 0.000 1.104 3 V CA -1.668 60.629 62.300 -0.004 0.000 0.954 3 V CB 4.086 35.907 31.823 -0.003 0.000 1.022 3 V HN 0.697 8.886 8.190 -0.003 0.000 0.427 4 S N 2.684 118.377 115.700 -0.010 0.000 2.627 4 S HA 0.512 5.144 4.470 -0.016 -0.172 0.283 4 S C -1.331 173.256 174.600 -0.022 0.000 1.127 4 S CA -1.310 56.881 58.200 -0.015 0.000 0.863 4 S CB 3.317 66.510 63.200 -0.012 0.000 1.121 4 S HN 0.124 8.429 8.310 -0.009 0.000 0.479 5 I N 0.512 121.063 120.570 -0.032 0.000 2.823 5 I HA -0.025 4.123 4.170 -0.037 0.000 0.290 5 I C 0.341 176.434 176.117 -0.040 0.000 1.091 5 I CA -1.250 60.024 61.300 -0.043 0.000 1.365 5 I CB 0.195 38.155 38.000 -0.067 0.000 1.427 5 I HN 0.589 8.779 8.210 -0.033 0.000 0.583 6 Q N 2.328 122.103 119.800 -0.041 0.000 2.086 6 Q HA 0.150 4.473 4.340 -0.029 0.000 0.220 6 Q C -1.721 174.256 176.000 -0.039 0.000 0.792 6 Q CA -0.212 55.571 55.803 -0.033 0.000 1.062 6 Q CB 0.953 29.677 28.738 -0.024 0.000 1.198 6 Q HN 0.483 8.727 8.270 -0.044 0.000 0.466 7 M N -4.764 114.802 119.600 -0.056 0.000 2.603 7 M HA 0.291 4.743 4.480 -0.047 0.000 0.275 7 M C -2.337 173.902 176.300 -0.101 0.000 1.226 7 M CA -1.621 53.642 55.300 -0.061 0.000 0.870 7 M CB 3.008 35.576 32.600 -0.053 0.000 1.716 7 M HN -0.922 7.327 8.290 -0.069 0.000 0.482 8 A N -0.174 122.587 122.820 -0.099 0.000 2.388 8 A HA 0.208 4.525 4.320 -0.269 -0.159 0.257 8 A C -0.796 176.688 177.584 -0.168 0.000 1.095 8 A CA -0.314 51.624 52.037 -0.165 0.000 0.791 8 A CB 1.160 20.113 19.000 -0.077 0.000 1.029 8 A HN 0.130 8.242 8.150 -0.064 0.000 0.489 9 G N 1.627 110.259 108.800 -0.280 0.000 2.392 9 G HA2 0.188 4.099 3.960 -0.082 0.000 0.260 9 G HA3 0.188 4.176 3.960 -0.107 -0.091 0.260 9 G C -3.031 171.750 174.900 -0.197 0.000 1.226 9 G CA 0.578 45.580 45.100 -0.163 0.000 0.913 9 G HN 0.411 8.390 8.290 -0.520 0.000 0.483 10 N N -1.124 117.545 118.700 -0.052 0.000 2.258 10 N HA 0.594 5.469 4.740 -0.030 -0.152 0.299 10 N C -1.883 173.656 175.510 0.049 0.000 1.047 10 N CA -0.593 52.464 53.050 0.012 0.000 0.814 10 N CB 4.567 43.111 38.487 0.095 0.000 1.413 10 N HN 0.210 8.582 8.380 -0.014 0.000 0.478 11 L N 4.640 125.885 121.223 0.037 0.000 2.391 11 L HA 0.165 4.611 4.340 0.052 -0.074 0.249 11 L C 0.550 177.491 176.870 0.119 0.000 1.308 11 L CA -1.575 53.296 54.840 0.052 0.000 1.209 11 L CB -1.774 40.285 42.059 -0.000 0.000 1.401 11 L HN 0.750 8.991 8.230 0.019 0.000 0.416 12 W N 6.668 127.953 121.300 -0.024 0.000 2.272 12 W HA -0.532 4.130 4.660 0.003 0.000 0.344 12 W C -0.778 175.742 176.519 0.001 0.000 1.390 12 W CA 3.700 61.043 57.345 -0.003 0.000 1.331 12 W CB 0.413 29.879 29.460 0.010 0.000 1.103 12 W HN -0.004 8.311 8.180 0.303 0.046 0.470 13 K N -6.528 113.983 120.400 0.186 0.000 2.533 13 K HA 0.204 4.469 4.320 -0.092 0.000 0.272 13 K C -2.342 174.169 176.600 -0.148 0.000 0.985 13 K CA -1.137 55.154 56.287 0.007 0.000 0.876 13 K CB 4.050 36.628 32.500 0.130 0.000 1.452 13 K HN -0.744 7.697 8.250 0.319 0.000 0.439 14 V N -1.025 118.725 119.914 -0.273 0.000 2.925 14 V HA 0.299 4.121 4.120 -0.675 -0.107 0.311 14 V C -1.003 174.858 176.094 -0.387 0.000 1.104 14 V CA -0.985 61.050 62.300 -0.442 0.000 0.954 14 V CB 3.291 35.003 31.823 -0.185 0.000 1.022 14 V HN 0.225 8.331 8.190 -0.140 0.000 0.427 15 H N 3.009 122.094 119.070 0.024 0.000 3.255 15 H HA 0.209 4.773 4.556 0.014 0.000 0.256 15 H C 0.243 175.579 175.328 0.013 0.000 1.049 15 H CA 0.171 56.231 56.048 0.020 0.000 1.202 15 H CB 1.164 30.944 29.762 0.030 0.000 1.497 15 H HN 0.552 8.524 8.280 -0.513 0.000 0.503 16 V N 0.302 120.243 119.914 0.045 0.000 3.319 16 V HA 0.051 4.371 4.120 0.050 -0.169 0.303 16 V C -0.703 175.401 176.094 0.017 0.000 1.094 16 V CA -0.962 61.357 62.300 0.032 0.000 1.106 16 V CB 0.922 32.752 31.823 0.013 0.000 1.099 16 V HN -0.658 7.517 8.190 -0.025 0.000 0.476 17 K N -2.302 118.107 120.400 0.016 0.000 2.536 17 K HA 0.204 4.526 4.320 0.003 0.000 0.269 17 K C -1.442 175.162 176.600 0.008 0.000 0.965 17 K CA -2.111 54.181 56.287 0.009 0.000 0.860 17 K CB 2.052 34.559 32.500 0.011 0.000 1.423 17 K HN -0.246 8.015 8.250 0.019 0.000 0.438 18 A N 1.139 123.962 122.820 0.005 0.000 2.540 18 A HA -0.305 4.170 4.320 0.004 -0.153 0.239 18 A C 1.346 178.934 177.584 0.006 0.000 1.061 18 A CA 1.366 53.405 52.037 0.004 0.000 0.758 18 A CB -0.978 18.024 19.000 0.003 0.000 0.991 18 A HN 0.346 8.497 8.150 0.003 0.000 0.502 19 G N 3.199 112.003 108.800 0.006 0.000 2.199 19 G HA2 -0.477 3.487 3.960 0.006 0.000 0.254 19 G HA3 -0.477 3.487 3.960 0.006 0.000 0.254 19 G C -0.368 174.537 174.900 0.009 0.000 0.982 19 G CA -0.119 44.985 45.100 0.007 0.000 0.632 19 G HN 0.753 8.944 8.290 0.006 0.103 0.529 20 D N 0.400 120.807 120.400 0.011 0.000 2.360 20 D HA 0.032 4.680 4.640 0.015 0.000 0.242 20 D C -1.551 174.758 176.300 0.014 0.000 1.184 20 D CA -0.068 53.941 54.000 0.015 0.000 0.930 20 D CB 1.146 41.958 40.800 0.021 0.000 1.161 20 D HN -0.386 7.917 8.370 0.011 0.074 0.447 21 Q N 0.720 120.529 119.800 0.015 0.000 2.282 21 Q HA 0.401 4.882 4.340 0.012 -0.134 0.260 21 Q C -0.628 175.383 176.000 0.018 0.000 0.964 21 Q CA -1.046 54.766 55.803 0.014 0.000 0.880 21 Q CB 2.454 31.199 28.738 0.012 0.000 1.286 21 Q HN 0.170 8.451 8.270 0.018 0.000 0.445 22 I N -0.317 120.263 120.570 0.017 0.000 2.892 22 I HA 0.484 4.845 4.170 0.023 -0.178 0.306 22 I C -2.628 173.498 176.117 0.015 0.000 1.078 22 I CA -1.628 59.684 61.300 0.019 0.000 1.032 22 I CB 4.154 42.167 38.000 0.021 0.000 1.229 22 I HN 0.686 8.904 8.210 0.013 0.000 0.435 23 E N 1.684 121.893 120.200 0.015 0.000 2.314 23 E HA 0.321 4.676 4.350 0.010 0.000 0.272 23 E C -1.696 174.911 176.600 0.012 0.000 0.884 23 E CA -2.245 54.162 56.400 0.012 0.000 0.753 23 E CB 3.946 33.652 29.700 0.010 0.000 1.213 23 E HN 0.150 8.522 8.360 0.019 0.000 0.432 24 K N 6.470 126.875 120.400 0.009 0.000 2.466 24 K HA -0.629 3.862 4.320 0.009 -0.166 0.278 24 K C 0.980 177.586 176.600 0.009 0.000 1.048 24 K CA 1.977 58.269 56.287 0.008 0.000 1.088 24 K CB -0.421 32.082 32.500 0.005 0.000 0.884 24 K HN 0.217 8.472 8.250 0.008 0.000 0.478 25 G N 6.229 115.036 108.800 0.011 0.000 2.195 25 G HA2 -0.520 3.447 3.960 0.010 0.000 0.246 25 G HA3 -0.520 3.445 3.960 0.008 0.000 0.246 25 G C -0.823 174.087 174.900 0.016 0.000 0.984 25 G CA -0.392 44.715 45.100 0.011 0.000 0.633 25 G HN 0.661 8.958 8.290 0.011 0.000 0.525 26 Q N 1.295 121.107 119.800 0.020 0.000 2.361 26 Q HA -0.098 4.256 4.340 0.023 0.000 0.276 26 Q C -0.053 175.974 176.000 0.045 0.000 1.022 26 Q CA 0.190 56.010 55.803 0.028 0.000 0.898 26 Q CB 1.321 30.075 28.738 0.028 0.000 1.246 26 Q HN -0.166 7.943 8.270 0.018 0.172 0.410 27 E N 3.458 123.694 120.200 0.059 0.000 2.392 27 E HA -0.189 4.328 4.350 0.092 -0.113 0.264 27 E C -0.784 175.917 176.600 0.169 0.000 1.024 27 E CA 1.580 58.044 56.400 0.106 0.000 0.903 27 E CB 0.367 30.125 29.700 0.096 0.000 0.963 27 E HN 0.370 8.756 8.360 0.044 0.000 0.432 28 V N 2.853 122.876 119.914 0.182 0.000 3.229 28 V HA 0.138 4.339 4.120 0.135 0.000 0.239 28 V C -1.754 174.303 176.094 -0.061 0.000 1.390 28 V CA 0.473 62.836 62.300 0.105 0.000 1.231 28 V CB 2.967 34.811 31.823 0.036 0.000 1.025 28 V HN 0.670 8.947 8.190 0.146 0.000 0.461 29 A N -2.690 120.087 122.820 -0.072 0.000 2.515 29 A HA 0.494 4.372 4.320 -0.849 -0.068 0.299 29 A C -2.828 174.788 177.584 0.053 0.000 1.179 29 A CA -1.033 50.846 52.037 -0.262 0.000 0.656 29 A CB 3.272 22.177 19.000 -0.159 0.000 1.306 29 A HN -0.192 7.995 8.150 0.060 0.000 0.459 30 I N -2.629 118.003 120.570 0.104 0.000 2.686 30 I HA 0.674 5.050 4.170 0.105 -0.143 0.295 30 I C -1.860 174.345 176.117 0.148 0.000 1.114 30 I CA -1.100 60.306 61.300 0.177 0.000 1.038 30 I CB 4.776 42.981 38.000 0.342 0.000 1.238 30 I HN 0.485 8.713 8.210 0.031 0.000 0.420 31 L N 5.345 126.601 121.223 0.056 0.000 2.341 31 L HA 0.674 5.189 4.340 0.073 -0.132 0.278 31 L C -2.443 174.418 176.870 -0.016 0.000 1.005 31 L CA -1.943 52.916 54.840 0.031 0.000 0.818 31 L CB 3.608 45.656 42.059 -0.018 0.000 1.259 31 L HN 0.935 9.169 8.230 0.006 0.000 0.418 32 E N 7.962 128.179 120.200 0.029 0.000 2.134 32 E HA 0.702 5.165 4.350 -0.117 -0.182 0.278 32 E C -1.602 174.992 176.600 -0.010 0.000 0.959 32 E CA -1.320 55.071 56.400 -0.015 0.000 0.783 32 E CB 2.466 32.234 29.700 0.114 0.000 1.095 32 E HN 0.762 9.172 8.360 0.083 0.000 0.399 33 S N 5.864 121.543 115.700 -0.036 0.000 2.615 33 S HA 0.295 4.761 4.470 -0.006 0.000 0.268 33 S C -1.145 173.437 174.600 -0.030 0.000 1.146 33 S CA -0.470 57.715 58.200 -0.025 0.000 0.818 33 S CB 1.466 64.644 63.200 -0.037 0.000 1.111 33 S HN 0.671 8.944 8.310 -0.062 0.000 0.465 34 M N -0.512 119.077 119.600 -0.018 0.000 2.576 34 M HA -0.317 4.157 4.480 -0.010 0.000 0.200 34 M C -1.220 175.067 176.300 -0.021 0.000 0.487 34 M CA 1.457 56.746 55.300 -0.018 0.000 0.553 34 M CB -1.476 31.109 32.600 -0.025 0.000 2.042 34 M HN 0.638 8.923 8.290 -0.009 0.000 0.758 35 K N -7.406 112.984 120.400 -0.016 0.000 3.035 35 K HA -0.425 3.890 4.320 -0.009 0.000 0.262 35 K C -1.114 175.461 176.600 -0.041 0.000 1.024 35 K CA 1.418 57.694 56.287 -0.018 0.000 0.748 35 K CB -1.916 30.579 32.500 -0.008 0.000 1.247 35 K HN 0.283 8.504 8.250 -0.008 0.025 0.482 36 M N -3.156 116.405 119.600 -0.065 0.000 2.716 36 M HA 0.197 4.611 4.480 -0.110 0.000 0.278 36 M C -2.156 174.046 176.300 -0.164 0.000 1.281 36 M CA -1.034 54.204 55.300 -0.104 0.000 0.814 36 M CB 5.260 37.809 32.600 -0.085 0.000 1.719 36 M HN -0.307 7.808 8.290 -0.058 0.141 0.457 37 E N 0.024 120.080 120.200 -0.239 0.000 2.212 37 E HA 0.868 5.225 4.350 -0.294 -0.183 0.268 37 E C -0.572 175.896 176.600 -0.220 0.000 0.902 37 E CA -1.046 55.153 56.400 -0.335 0.000 0.779 37 E CB 2.267 31.561 29.700 -0.676 0.000 1.172 37 E HN 0.111 8.344 8.360 -0.211 0.000 0.409 38 I N 2.433 122.905 120.570 -0.162 0.000 2.534 38 I HA 0.414 4.529 4.170 -0.092 0.000 0.288 38 I C -2.390 173.693 176.117 -0.057 0.000 1.077 38 I CA -3.093 58.151 61.300 -0.094 0.000 1.051 38 I CB 3.498 41.457 38.000 -0.069 0.000 1.234 38 I HN 0.749 8.863 8.210 -0.160 0.000 0.425 39 P HA 0.185 4.635 4.420 0.050 0.000 0.272 39 P C -1.441 175.869 177.300 0.017 0.000 1.223 39 P CA -0.634 62.475 63.100 0.015 0.000 0.784 39 P CB 0.640 32.349 31.700 0.016 0.000 0.923 40 I N 2.306 122.900 120.570 0.039 0.000 2.465 40 I HA 0.290 4.465 4.170 0.008 0.000 0.291 40 I C -1.495 174.644 176.117 0.036 0.000 1.014 40 I CA -2.508 58.805 61.300 0.021 0.000 1.093 40 I CB 2.359 40.361 38.000 0.004 0.000 1.267 40 I HN 0.756 8.926 8.210 0.077 0.086 0.431 41 V N 0.809 120.737 119.914 0.024 0.000 3.046 41 V HA 0.791 5.062 4.120 0.045 -0.124 0.316 41 V C -1.066 175.039 176.094 0.018 0.000 1.104 41 V CA -3.915 58.402 62.300 0.028 0.000 1.006 41 V CB 2.883 34.719 31.823 0.022 0.000 1.058 41 V HN 0.011 8.208 8.190 0.012 0.000 0.440 42 A N 0.669 123.502 122.820 0.021 0.000 2.522 42 A HA -0.117 4.209 4.320 0.011 0.000 0.256 42 A C -0.443 177.146 177.584 0.009 0.000 1.086 42 A CA 0.582 52.627 52.037 0.014 0.000 0.763 42 A CB 0.260 19.270 19.000 0.016 0.000 1.024 42 A HN 0.319 8.486 8.150 0.028 0.000 0.502 43 D N 4.097 124.500 120.400 0.005 0.000 2.269 43 D HA -0.180 4.461 4.640 0.002 0.000 0.208 43 D C -0.738 175.564 176.300 0.003 0.000 0.963 43 D CA 1.636 55.638 54.000 0.003 0.000 0.864 43 D CB 0.659 41.459 40.800 0.000 0.000 0.936 43 D HN 0.532 8.905 8.370 0.004 0.000 0.505 44 R N -2.885 117.618 120.500 0.004 0.000 2.710 44 R HA 0.105 4.447 4.340 0.004 0.000 0.270 44 R C -2.201 174.102 176.300 0.006 0.000 1.021 44 R CA -1.311 54.792 56.100 0.005 0.000 0.889 44 R CB 1.140 31.442 30.300 0.003 0.000 1.243 44 R HN -0.570 7.665 8.270 0.005 0.039 0.464 45 S N 0.155 115.859 115.700 0.006 0.000 2.584 45 S HA -0.192 4.312 4.470 0.009 -0.029 0.270 45 S C -0.458 174.146 174.600 0.006 0.000 1.346 45 S CA 0.385 58.589 58.200 0.007 0.000 1.018 45 S CB 0.415 63.618 63.200 0.006 0.000 0.899 45 S HN 0.156 8.469 8.310 0.005 0.000 0.542 46 G N -0.261 108.543 108.800 0.007 0.000 2.313 46 G HA2 0.039 4.003 3.960 0.006 0.000 0.296 46 G HA3 0.039 4.003 3.960 0.006 0.000 0.296 46 G C -2.815 172.089 174.900 0.007 0.000 1.356 46 G CA 0.252 45.356 45.100 0.006 0.000 0.833 46 G HN 0.358 8.555 8.290 0.009 0.099 0.552 47 I N -0.261 120.313 120.570 0.007 0.000 2.428 47 I HA 0.421 4.758 4.170 0.008 -0.162 0.289 47 I C 0.185 176.306 176.117 0.007 0.000 1.019 47 I CA -2.309 58.995 61.300 0.007 0.000 1.351 47 I CB 0.325 38.329 38.000 0.006 0.000 1.412 47 I HN -0.003 8.211 8.210 0.006 0.000 0.513 48 V N 8.316 128.235 119.914 0.007 0.000 2.409 48 V HA -0.216 4.012 4.120 0.005 -0.106 0.270 48 V C 0.402 176.498 176.094 0.005 0.000 1.019 48 V CA 0.849 63.152 62.300 0.006 0.000 1.066 48 V CB -1.823 30.005 31.823 0.007 0.000 1.021 48 V HN 0.767 8.963 8.190 0.009 0.000 0.476 49 K N 10.503 130.905 120.400 0.004 0.000 2.062 49 K HA -0.111 4.211 4.320 0.003 0.000 0.205 49 K C -0.514 176.087 176.600 0.002 0.000 1.051 49 K CA 1.223 57.511 56.287 0.003 0.000 0.941 49 K CB 0.749 33.251 32.500 0.003 0.000 0.719 49 K HN 0.461 8.607 8.250 0.003 0.106 0.440 50 E N -4.518 115.683 120.200 0.002 0.000 2.423 50 E HA 0.213 4.563 4.350 0.001 0.000 0.280 50 E C -2.307 174.292 176.600 -0.001 0.000 1.030 50 E CA -1.045 55.355 56.400 0.001 0.000 0.812 50 E CB 4.308 34.009 29.700 0.001 0.000 1.313 50 E HN -0.442 7.919 8.360 0.001 0.000 0.456 51 V N 2.671 122.583 119.914 -0.003 0.000 2.540 51 V HA 0.236 4.351 4.120 -0.008 0.000 0.302 51 V C -0.573 175.518 176.094 -0.005 0.000 1.035 51 V CA -0.627 61.669 62.300 -0.007 0.000 0.873 51 V CB 2.524 34.340 31.823 -0.011 0.000 0.992 51 V HN 0.441 8.630 8.190 -0.002 0.000 0.428 52 K N 3.799 124.195 120.400 -0.005 0.000 2.358 52 K HA 0.170 4.491 4.320 0.002 0.000 0.197 52 K C -0.282 176.319 176.600 0.001 0.000 1.025 52 K CA -0.999 55.288 56.287 -0.000 0.000 1.104 52 K CB 0.480 32.981 32.500 0.002 0.000 0.855 52 K HN 0.713 8.845 8.250 -0.008 0.112 0.531 53 K N -2.006 118.390 120.400 -0.006 0.000 2.399 53 K HA 0.239 4.563 4.320 0.006 0.000 0.260 53 K C -2.329 174.263 176.600 -0.013 0.000 1.049 53 K CA -2.097 54.187 56.287 -0.005 0.000 0.890 53 K CB 3.643 36.136 32.500 -0.012 0.000 1.430 53 K HN -0.561 7.623 8.250 -0.012 0.059 0.459 54 K N -1.450 118.942 120.400 -0.013 0.000 2.495 54 K HA 0.265 4.566 4.320 -0.032 0.000 0.268 54 K C -1.435 175.149 176.600 -0.027 0.000 1.008 54 K CA -1.504 54.769 56.287 -0.022 0.000 0.882 54 K CB 2.213 34.705 32.500 -0.014 0.000 1.443 54 K HN 0.186 8.434 8.250 -0.004 0.000 0.447 55 E N 0.870 121.043 120.200 -0.044 0.000 2.529 55 E HA -0.360 4.133 4.350 -0.054 -0.175 0.259 55 E C 1.232 177.809 176.600 -0.037 0.000 0.966 55 E CA 1.741 58.106 56.400 -0.058 0.000 0.937 55 E CB -0.785 28.859 29.700 -0.094 0.000 0.923 55 E HN 0.172 8.504 8.360 -0.047 0.000 0.468 56 G N 5.549 114.337 108.800 -0.021 0.000 2.184 56 G HA2 -0.514 3.463 3.960 0.028 0.000 0.264 56 G HA3 -0.514 3.439 3.960 -0.012 0.000 0.264 56 G C -0.419 174.508 174.900 0.044 0.000 0.975 56 G CA -0.051 45.054 45.100 0.008 0.000 0.642 56 G HN 0.723 8.891 8.290 -0.012 0.115 0.536 57 D N 0.230 120.656 120.400 0.042 0.000 2.362 57 D HA 0.035 4.730 4.640 0.092 0.000 0.242 57 D C -0.491 175.880 176.300 0.118 0.000 1.132 57 D CA -0.570 53.477 54.000 0.079 0.000 0.907 57 D CB 1.535 42.371 40.800 0.059 0.000 1.195 57 D HN -0.699 7.617 8.370 0.021 0.066 0.429 58 F N 2.220 122.177 119.950 0.011 0.000 2.518 58 F HA 0.049 4.710 4.527 0.021 -0.121 0.359 58 F C -1.256 174.551 175.800 0.012 0.000 1.118 58 F CA 1.321 59.330 58.000 0.014 0.000 1.287 58 F CB 1.147 40.154 39.000 0.011 0.000 1.132 58 F HN 0.062 8.533 8.300 0.285 0.000 0.587 59 V N 0.135 119.612 119.914 -0.728 0.000 3.159 59 V HA 0.667 4.813 4.120 -0.281 -0.194 0.308 59 V C -1.669 173.990 176.094 -0.724 0.000 1.190 59 V CA -2.810 59.189 62.300 -0.501 0.000 1.037 59 V CB 3.905 35.590 31.823 -0.230 0.000 1.060 59 V HN 0.399 7.925 8.190 -1.108 0.000 0.437 60 N N -0.808 117.682 118.700 -0.351 0.000 2.647 60 N HA 0.117 4.752 4.740 -0.287 -0.067 0.266 60 N C -1.792 173.653 175.510 -0.109 0.000 1.373 60 N CA -1.194 51.718 53.050 -0.230 0.000 0.807 60 N CB 3.499 41.934 38.487 -0.087 0.000 1.513 60 N HN 0.131 8.388 8.380 -0.206 0.000 0.505 61 E N 0.267 120.426 120.200 -0.068 0.000 2.383 61 E HA -0.429 3.867 4.350 -0.046 0.026 0.257 61 E C 0.481 177.068 176.600 -0.021 0.000 1.079 61 E CA 2.328 58.705 56.400 -0.039 0.000 0.934 61 E CB -0.662 29.023 29.700 -0.025 0.000 0.978 61 E HN 0.378 8.702 8.360 -0.061 0.000 0.462 62 G N 7.575 116.362 108.800 -0.021 0.000 2.175 62 G HA2 -0.507 3.447 3.960 -0.011 0.000 0.244 62 G HA3 -0.507 3.451 3.960 -0.004 0.000 0.244 62 G C -0.804 174.092 174.900 -0.008 0.000 0.982 62 G CA -0.317 44.777 45.100 -0.010 0.000 0.641 62 G HN 0.668 8.827 8.290 -0.029 0.113 0.527 63 D N 2.112 122.502 120.400 -0.017 0.000 2.348 63 D HA 0.042 4.687 4.640 0.008 0.000 0.253 63 D C -0.407 175.885 176.300 -0.012 0.000 1.161 63 D CA 0.072 54.066 54.000 -0.009 0.000 0.876 63 D CB 1.077 41.864 40.800 -0.022 0.000 1.160 63 D HN -0.223 7.981 8.370 -0.034 0.146 0.459 64 V N 4.405 124.318 119.914 -0.002 0.000 2.763 64 V HA -0.202 3.914 4.120 -0.007 0.000 0.306 64 V C -0.205 175.884 176.094 -0.009 0.000 1.059 64 V CA 1.614 63.911 62.300 -0.004 0.000 1.138 64 V CB 0.400 32.224 31.823 0.002 0.000 0.940 64 V HN 0.311 8.505 8.190 0.007 0.000 0.489 65 L N 5.135 126.351 121.223 -0.012 0.000 2.433 65 L HA 0.482 4.810 4.340 -0.020 0.000 0.200 65 L C -1.526 175.336 176.870 -0.014 0.000 1.059 65 L CA 0.942 55.772 54.840 -0.018 0.000 0.835 65 L CB 3.331 45.376 42.059 -0.023 0.000 1.076 65 L HN 0.927 9.044 8.230 -0.011 0.107 0.481 66 L N -9.073 112.145 121.223 -0.009 0.000 2.630 66 L HA 0.474 4.865 4.340 -0.006 -0.055 0.258 66 L C -2.630 174.238 176.870 -0.003 0.000 1.072 66 L CA -1.048 53.788 54.840 -0.006 0.000 0.885 66 L CB 2.652 44.706 42.059 -0.007 0.000 1.502 66 L HN -0.206 8.019 8.230 -0.008 0.000 0.406 67 E N -1.905 118.294 120.200 -0.001 0.000 2.317 67 E HA 0.492 4.842 4.350 0.001 0.000 0.270 67 E C -2.217 174.384 176.600 0.002 0.000 0.885 67 E CA -2.142 54.258 56.400 0.001 0.000 0.760 67 E CB 3.918 33.619 29.700 0.001 0.000 1.227 67 E HN 0.467 8.727 8.360 -0.001 0.099 0.434 68 L N 2.582 123.806 121.223 0.002 0.000 2.279 68 L HA 0.692 5.275 4.340 0.004 -0.240 0.262 68 L C 0.173 177.045 176.870 0.003 0.000 1.019 68 L CA -2.359 52.483 54.840 0.003 0.000 0.823 68 L CB 3.847 45.908 42.059 0.003 0.000 1.358 68 L HN 0.121 8.352 8.230 0.002 0.000 0.432 69 S N -0.244 115.458 115.700 0.003 0.000 2.558 69 S HA -0.259 4.305 4.470 0.003 -0.093 0.287 69 S C -0.137 174.465 174.600 0.003 0.000 1.321 69 S CA 0.635 58.837 58.200 0.003 0.000 1.048 69 S CB 0.539 63.741 63.200 0.004 0.000 0.844 69 S HN 0.080 8.392 8.310 0.004 0.000 0.512 70 N N 3.449 122.150 118.700 0.003 0.000 2.482 70 N HA -0.008 4.734 4.740 0.002 0.000 0.260 70 N C 1.744 177.255 175.510 0.002 0.000 1.236 70 N CA -0.215 52.837 53.050 0.002 0.000 0.938 70 N CB 1.562 40.050 38.487 0.002 0.000 1.128 70 N HN 0.069 8.792 8.380 0.003 -0.341 0.448 71 S N 3.029 118.730 115.700 0.002 0.000 2.440 71 S HA -0.171 4.300 4.470 0.002 0.000 0.238 71 S C 0.324 174.926 174.600 0.002 0.000 1.010 71 S CA 2.588 60.790 58.200 0.002 0.000 0.972 71 S CB -0.382 62.820 63.200 0.002 0.000 0.774 71 S HN 0.500 8.811 8.310 0.002 0.000 0.501 72 T N -1.573 112.982 114.554 0.002 0.000 2.915 72 T HA -0.163 4.188 4.350 0.002 0.000 0.269 72 T C -0.029 174.672 174.700 0.002 0.000 1.071 72 T CA 1.223 63.324 62.100 0.002 0.000 1.132 72 T CB 0.081 68.950 68.868 0.002 0.000 0.878 72 T HN -0.332 7.862 8.240 0.002 0.047 0.479 73 Q N 0.000 119.801 119.800 0.002 0.000 2.315 73 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 73 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 73 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 73 Q HN 0.000 8.127 8.270 0.002 0.144 0.481