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 1aw0_1_A DATA FIRST_RESID 1 DATA SEQUENCE LTQETVINID GMTCNSCVQS IEGVISKKPG VKSIRVSLAN SNGTVEYDPL DATA SEQUENCE LTSPETLRGA IEDMGFDATL SD 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 L HA 0.000 4.305 4.340 -0.058 0.000 0.000 1 L C 0.000 176.806 176.870 -0.106 0.000 0.000 1 L CA 0.000 54.801 54.840 -0.065 0.000 0.000 1 L CB 0.000 42.025 42.059 -0.057 0.000 0.000 2 T N 0.676 115.149 114.554 -0.135 0.000 2.928 2 T HA 0.429 4.849 4.350 -0.234 -0.210 0.296 2 T C -1.362 173.189 174.700 -0.248 0.000 1.000 2 T CA -1.182 60.805 62.100 -0.188 0.000 0.989 2 T CB 1.895 70.692 68.868 -0.117 0.000 1.005 2 T HN -0.075 8.099 8.240 -0.111 0.000 0.442 3 Q N 2.955 122.485 119.800 -0.451 0.000 2.389 3 Q HA 0.409 4.616 4.340 -0.223 0.000 0.277 3 Q C -2.019 173.721 176.000 -0.432 0.000 1.082 3 Q CA -1.498 54.046 55.803 -0.433 0.000 0.810 3 Q CB 5.059 33.508 28.738 -0.482 0.000 1.374 3 Q HN 0.737 8.726 8.270 -0.622 -0.092 0.422 4 E N 1.391 121.538 120.200 -0.089 0.000 2.212 4 E HA 0.881 5.487 4.350 0.127 -0.180 0.270 4 E C -0.011 176.736 176.600 0.246 0.000 0.956 4 E CA -1.294 55.159 56.400 0.089 0.000 0.825 4 E CB 2.684 32.408 29.700 0.040 0.000 1.167 4 E HN 0.298 8.623 8.360 -0.058 0.000 0.400 5 T N 2.288 116.994 114.554 0.254 0.000 2.956 5 T HA 0.385 4.918 4.350 0.123 -0.110 0.312 5 T C -2.278 172.466 174.700 0.073 0.000 1.151 5 T CA -1.054 61.138 62.100 0.153 0.000 1.024 5 T CB 2.357 71.292 68.868 0.112 0.000 1.140 5 T HN 0.514 8.892 8.240 0.229 0.000 0.473 6 V N 7.438 127.376 119.914 0.040 0.000 2.370 6 V HA 0.448 4.742 4.120 0.018 -0.163 0.283 6 V C -1.472 174.625 176.094 0.004 0.000 1.023 6 V CA -1.533 60.778 62.300 0.019 0.000 0.857 6 V CB 0.832 32.665 31.823 0.017 0.000 0.985 6 V HN 0.962 9.176 8.190 0.041 0.000 0.443 7 I N 7.715 128.281 120.570 -0.006 0.000 2.410 7 I HA 0.228 4.496 4.170 -0.010 -0.104 0.286 7 I C -1.526 174.586 176.117 -0.008 0.000 1.009 7 I CA -1.309 59.984 61.300 -0.012 0.000 1.111 7 I CB 2.561 40.547 38.000 -0.024 0.000 1.262 7 I HN 0.807 9.014 8.210 -0.006 0.000 0.443 8 N N 7.873 126.572 118.700 -0.003 0.000 2.475 8 N HA 0.088 4.932 4.740 -0.005 -0.108 0.267 8 N C -1.216 174.298 175.510 0.006 0.000 1.169 8 N CA 0.002 53.052 53.050 -0.000 0.000 0.947 8 N CB 0.399 38.889 38.487 0.004 0.000 1.061 8 N HN 0.427 8.807 8.380 -0.001 0.000 0.466 9 I N 4.578 125.148 120.570 0.000 0.000 2.411 9 I HA 0.153 4.516 4.170 0.044 -0.167 0.284 9 I C -1.883 174.249 176.117 0.025 0.000 1.012 9 I CA -1.014 60.294 61.300 0.013 0.000 1.119 9 I CB 1.261 39.238 38.000 -0.038 0.000 1.261 9 I HN 0.207 8.295 8.210 -0.010 0.116 0.448 10 D N 5.969 126.406 120.400 0.063 0.000 2.193 10 D HA 0.185 4.854 4.640 0.048 0.000 0.249 10 D C 0.271 176.654 176.300 0.139 0.000 1.034 10 D CA -0.815 53.227 54.000 0.070 0.000 0.902 10 D CB 3.056 43.886 40.800 0.051 0.000 1.182 10 D HN 0.172 8.586 8.370 0.074 0.000 0.436 11 G N 2.491 111.371 108.800 0.133 0.000 2.144 11 G HA2 -0.309 3.727 3.960 0.128 0.000 0.218 11 G HA3 -0.309 3.783 3.960 0.220 0.000 0.218 11 G C -0.126 174.957 174.900 0.305 0.000 0.988 11 G CA 0.117 45.336 45.100 0.198 0.000 0.659 11 G HN 0.377 8.718 8.290 0.085 0.000 0.522 12 M N 1.268 120.950 119.600 0.138 0.000 3.070 12 M HA -0.090 4.343 4.480 -0.079 0.000 0.275 12 M C -0.928 175.399 176.300 0.045 0.000 1.510 12 M CA 0.036 55.326 55.300 -0.016 0.000 1.608 12 M CB -1.667 30.829 32.600 -0.173 0.000 1.266 12 M HN -0.194 8.141 8.290 0.075 0.000 0.514 13 T N 6.836 121.470 114.554 0.133 0.000 2.978 13 T HA -0.099 4.290 4.350 0.065 0.000 0.278 13 T C -0.669 174.065 174.700 0.057 0.000 0.945 13 T CA 1.179 63.334 62.100 0.092 0.000 1.070 13 T CB -1.347 67.587 68.868 0.110 0.000 0.948 13 T HN 0.026 8.406 8.240 0.270 0.022 0.617 14 C N 4.524 123.840 119.300 0.025 0.000 0.168 14 C HA -0.330 4.133 4.460 0.006 0.000 0.017 14 C C -0.468 174.519 174.990 -0.005 0.000 0.171 14 C CA 0.837 59.862 59.018 0.011 0.000 0.499 14 C CB 1.546 29.297 27.740 0.019 0.000 3.212 14 C HN -0.000 8.242 8.230 0.021 0.000 1.118 15 N N 2.033 120.728 118.700 -0.009 0.000 2.258 15 N HA -0.303 4.418 4.740 -0.032 0.000 0.187 15 N C 1.909 177.408 175.510 -0.019 0.000 1.012 15 N CA 2.807 55.846 53.050 -0.019 0.000 0.870 15 N CB -0.340 38.139 38.487 -0.013 0.000 0.977 15 N HN 0.507 8.884 8.380 -0.005 0.000 0.434 16 S N 1.426 117.125 115.700 -0.002 0.000 2.359 16 S HA -0.292 4.182 4.470 0.006 0.000 0.223 16 S C 1.923 176.526 174.600 0.004 0.000 1.039 16 S CA 3.037 61.242 58.200 0.009 0.000 1.042 16 S CB -0.457 62.759 63.200 0.027 0.000 0.915 16 S HN 0.048 8.321 8.310 0.005 0.039 0.439 17 C N 2.274 121.576 119.300 0.003 0.000 2.432 17 C HA -0.272 4.215 4.460 0.046 0.000 0.277 17 C C 2.066 176.936 174.990 -0.200 0.000 1.249 17 C CA 4.246 63.233 59.018 -0.052 0.000 1.725 17 C CB -1.258 26.465 27.740 -0.028 0.000 2.028 17 C HN -0.422 7.817 8.230 0.015 0.000 0.477 18 V N 1.033 120.851 119.914 -0.160 0.000 2.252 18 V HA -0.492 3.498 4.120 -0.218 0.000 0.249 18 V C 2.038 178.064 176.094 -0.112 0.000 1.056 18 V CA 4.938 67.146 62.300 -0.154 0.000 1.022 18 V CB -0.423 31.342 31.823 -0.096 0.000 0.641 18 V HN -0.621 7.505 8.190 -0.106 0.000 0.445 19 Q N -1.123 118.636 119.800 -0.067 0.000 2.050 19 Q HA -0.469 3.848 4.340 -0.039 0.000 0.202 19 Q C 2.081 178.060 176.000 -0.036 0.000 0.980 19 Q CA 3.541 59.319 55.803 -0.041 0.000 0.840 19 Q CB -0.182 28.543 28.738 -0.022 0.000 0.898 19 Q HN 0.132 8.368 8.270 -0.057 0.000 0.424 20 S N 0.439 116.121 115.700 -0.031 0.000 2.353 20 S HA -0.301 4.175 4.470 0.010 0.000 0.222 20 S C 2.243 176.833 174.600 -0.017 0.000 1.035 20 S CA 3.669 61.868 58.200 -0.002 0.000 1.025 20 S CB -0.298 62.929 63.200 0.045 0.000 0.902 20 S HN -0.265 8.026 8.310 -0.033 0.000 0.440 21 I N 2.389 122.908 120.570 -0.086 0.000 2.099 21 I HA -0.465 3.684 4.170 -0.036 0.000 0.239 21 I C 2.039 178.120 176.117 -0.061 0.000 1.066 21 I CA 4.372 65.609 61.300 -0.104 0.000 1.324 21 I CB -0.020 37.816 38.000 -0.274 0.000 1.037 21 I HN 0.285 8.406 8.210 -0.149 0.000 0.401 22 E N -0.433 119.727 120.200 -0.068 0.000 2.049 22 E HA -0.450 3.876 4.350 -0.039 0.000 0.198 22 E C 2.718 179.307 176.600 -0.019 0.000 1.007 22 E CA 3.538 59.914 56.400 -0.041 0.000 0.809 22 E CB -0.218 29.457 29.700 -0.042 0.000 0.749 22 E HN -0.059 8.246 8.360 -0.093 0.000 0.450 23 G N -1.211 107.580 108.800 -0.015 0.000 2.433 23 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.216 23 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.216 23 G C 1.672 176.574 174.900 0.004 0.000 1.186 23 G CA 2.151 47.249 45.100 -0.003 0.000 0.779 23 G HN 0.051 8.329 8.290 -0.021 0.000 0.543 24 V N 2.561 122.480 119.914 0.009 0.000 2.261 24 V HA -0.411 3.720 4.120 0.017 0.000 0.246 24 V C 2.538 178.641 176.094 0.015 0.000 1.047 24 V CA 3.947 66.257 62.300 0.017 0.000 1.015 24 V CB -0.112 31.729 31.823 0.031 0.000 0.642 24 V HN -0.152 8.041 8.190 0.006 0.000 0.446 25 I N -1.172 119.404 120.570 0.010 0.000 2.286 25 I HA -0.448 3.729 4.170 0.013 0.000 0.248 25 I C 2.495 178.620 176.117 0.014 0.000 1.115 25 I CA 2.102 63.408 61.300 0.009 0.000 1.392 25 I CB -1.728 36.272 38.000 -0.000 0.000 1.065 25 I HN 0.208 8.421 8.210 0.005 0.000 0.418 26 S N 0.071 115.777 115.700 0.011 0.000 2.387 26 S HA -0.420 4.063 4.470 0.021 0.000 0.230 26 S C 0.700 175.311 174.600 0.019 0.000 1.035 26 S CA 3.072 61.282 58.200 0.016 0.000 1.014 26 S CB -0.191 63.015 63.200 0.009 0.000 0.836 26 S HN -0.053 8.260 8.310 0.005 0.000 0.466 27 K N -3.663 116.747 120.400 0.016 0.000 2.444 27 K HA -0.045 4.285 4.320 0.016 0.000 0.193 27 K C 0.239 176.850 176.600 0.019 0.000 1.024 27 K CA -0.172 56.125 56.287 0.016 0.000 1.077 27 K CB 0.175 32.683 32.500 0.014 0.000 0.833 27 K HN -0.688 7.441 8.250 0.014 0.129 0.517 28 K N 0.564 120.976 120.400 0.021 0.000 2.326 28 K HA 0.164 4.495 4.320 0.018 0.000 0.275 28 K C -1.744 174.873 176.600 0.029 0.000 1.018 28 K CA -2.279 54.021 56.287 0.021 0.000 0.962 28 K CB -1.109 31.401 32.500 0.018 0.000 0.953 28 K HN -0.654 7.424 8.250 0.021 0.184 0.475 29 P HA -0.233 4.205 4.420 0.030 0.000 0.261 29 P C -0.340 176.991 177.300 0.052 0.000 1.173 29 P CA 1.405 64.525 63.100 0.033 0.000 0.760 29 P CB 0.283 31.999 31.700 0.028 0.000 0.783 30 G N 0.912 109.747 108.800 0.059 0.000 2.454 30 G HA2 -0.339 3.661 3.960 0.067 0.000 0.225 30 G HA3 -0.339 3.695 3.960 0.125 0.000 0.225 30 G C -0.403 174.560 174.900 0.104 0.000 1.138 30 G CA 0.114 45.268 45.100 0.089 0.000 0.667 30 G HN 0.047 8.363 8.290 0.044 0.000 0.512 31 V N 3.223 123.198 119.914 0.102 0.000 2.655 31 V HA -0.255 4.109 4.120 0.159 -0.148 0.300 31 V C -0.495 175.635 176.094 0.060 0.000 1.044 31 V CA 2.358 64.720 62.300 0.102 0.000 1.095 31 V CB -0.099 31.770 31.823 0.075 0.000 0.952 31 V HN -0.595 7.555 8.190 0.081 0.089 0.485 32 K N 6.509 126.940 120.400 0.052 0.000 2.758 32 K HA 0.241 4.574 4.320 0.022 0.000 0.247 32 K C -0.144 176.470 176.600 0.023 0.000 1.155 32 K CA -0.257 56.045 56.287 0.026 0.000 1.011 32 K CB 1.627 34.132 32.500 0.009 0.000 1.633 32 K HN 0.459 8.750 8.250 0.069 0.000 0.438 33 S N 0.256 115.968 115.700 0.020 0.000 2.585 33 S HA 0.065 4.543 4.470 0.013 0.000 0.277 33 S C -1.262 173.354 174.600 0.027 0.000 1.241 33 S CA -0.305 57.906 58.200 0.017 0.000 1.041 33 S CB 1.731 64.937 63.200 0.009 0.000 0.987 33 S HN -0.058 8.263 8.310 0.018 0.000 0.512 34 I N 1.302 121.882 120.570 0.018 0.000 2.722 34 I HA 0.401 4.753 4.170 0.025 -0.166 0.292 34 I C -1.827 174.291 176.117 0.002 0.000 1.267 34 I CA -0.809 60.501 61.300 0.016 0.000 1.036 34 I CB 3.403 41.412 38.000 0.015 0.000 1.281 34 I HN 0.304 8.521 8.210 0.011 0.000 0.423 35 R N 7.410 127.910 120.500 -0.001 0.000 2.468 35 R HA 0.401 4.875 4.340 -0.013 -0.141 0.302 35 R C -1.388 174.901 176.300 -0.019 0.000 1.041 35 R CA -2.407 53.688 56.100 -0.009 0.000 0.899 35 R CB 1.404 31.701 30.300 -0.005 0.000 1.167 35 R HN 0.437 8.710 8.270 0.005 0.000 0.483 36 V N 7.049 126.944 119.914 -0.032 0.000 2.348 36 V HA 0.443 4.690 4.120 -0.046 -0.155 0.270 36 V C -0.682 175.385 176.094 -0.046 0.000 1.037 36 V CA -1.128 61.142 62.300 -0.049 0.000 0.872 36 V CB -0.472 31.305 31.823 -0.078 0.000 1.002 36 V HN 0.522 9.070 8.190 -0.032 -0.377 0.464 37 S N 7.472 123.149 115.700 -0.039 0.000 2.429 37 S HA 0.254 4.707 4.470 -0.030 0.000 0.302 37 S C -0.363 174.214 174.600 -0.038 0.000 1.115 37 S CA -1.687 56.494 58.200 -0.032 0.000 1.095 37 S CB 1.201 64.388 63.200 -0.021 0.000 0.987 37 S HN 0.251 8.538 8.310 -0.037 0.000 0.474 38 L N 10.095 131.296 121.223 -0.037 0.000 2.072 38 L HA -0.109 4.204 4.340 -0.044 0.000 0.205 38 L C 0.836 177.693 176.870 -0.021 0.000 1.079 38 L CA 2.737 57.556 54.840 -0.034 0.000 0.752 38 L CB -0.166 41.874 42.059 -0.031 0.000 0.906 38 L HN 0.729 8.939 8.230 -0.033 0.000 0.436 39 A N -1.734 121.076 122.820 -0.016 0.000 1.892 39 A HA -0.307 4.007 4.320 -0.008 0.000 0.218 39 A C 1.674 179.252 177.584 -0.009 0.000 1.188 39 A CA 2.730 54.760 52.037 -0.011 0.000 0.631 39 A CB -0.855 18.140 19.000 -0.009 0.000 0.822 39 A HN 0.261 8.400 8.150 -0.018 0.000 0.447 40 N N -4.263 114.430 118.700 -0.011 0.000 2.412 40 N HA 0.060 4.797 4.740 -0.006 0.000 0.184 40 N C -1.292 174.212 175.510 -0.011 0.000 1.101 40 N CA 0.150 53.195 53.050 -0.009 0.000 0.881 40 N CB 0.873 39.355 38.487 -0.008 0.000 0.969 40 N HN -0.487 7.885 8.380 -0.014 0.000 0.459 41 S N -4.167 111.523 115.700 -0.017 0.000 3.628 41 S HA -0.334 4.164 4.470 -0.031 -0.046 0.373 41 S C -1.249 173.337 174.600 -0.022 0.000 0.968 41 S CA 1.252 59.440 58.200 -0.020 0.000 1.215 41 S CB -1.685 61.511 63.200 -0.008 0.000 0.912 41 S HN -0.575 7.524 8.310 -0.019 0.199 0.495 42 N N -3.840 114.841 118.700 -0.030 0.000 2.823 42 N HA 0.393 5.292 4.740 -0.027 -0.176 0.251 42 N C -2.050 173.438 175.510 -0.037 0.000 1.392 42 N CA -0.547 52.487 53.050 -0.027 0.000 0.864 42 N CB 2.855 41.334 38.487 -0.014 0.000 1.481 42 N HN -0.146 8.213 8.380 -0.035 0.000 0.508 43 G N -2.368 106.413 108.800 -0.032 0.000 2.502 43 G HA2 0.429 4.368 3.960 -0.036 0.000 0.311 43 G HA3 0.429 4.367 3.960 -0.037 0.000 0.311 43 G C -1.679 173.216 174.900 -0.009 0.000 1.270 43 G CA -0.853 44.229 45.100 -0.030 0.000 0.948 43 G HN 0.761 9.035 8.290 -0.025 0.000 0.487 44 T N 9.720 124.273 114.554 -0.000 0.000 2.811 44 T HA 0.438 4.958 4.350 0.025 -0.155 0.309 44 T C -0.847 173.873 174.700 0.034 0.000 1.005 44 T CA 0.553 62.664 62.100 0.018 0.000 0.955 44 T CB 0.238 69.114 68.868 0.013 0.000 0.970 44 T HN 0.565 8.801 8.240 -0.007 0.000 0.496 45 V N 8.280 128.231 119.914 0.063 0.000 2.435 45 V HA 0.235 4.397 4.120 0.070 0.000 0.290 45 V C -1.970 174.237 176.094 0.187 0.000 1.030 45 V CA -0.952 61.408 62.300 0.100 0.000 0.881 45 V CB 1.662 33.531 31.823 0.076 0.000 0.983 45 V HN 0.937 9.166 8.190 0.064 0.000 0.445 46 E N 7.133 127.418 120.200 0.142 0.000 2.156 46 E HA 0.522 5.062 4.350 0.075 -0.145 0.279 46 E C -1.602 175.076 176.600 0.130 0.000 0.965 46 E CA -2.244 54.212 56.400 0.094 0.000 0.789 46 E CB 2.339 32.050 29.700 0.019 0.000 1.098 46 E HN 0.362 8.782 8.360 0.099 0.000 0.397 47 Y N 1.333 121.632 120.300 -0.002 0.000 2.625 47 Y HA 0.623 5.347 4.550 -0.001 -0.174 0.338 47 Y C -2.766 173.134 175.900 0.000 0.000 1.123 47 Y CA -2.844 55.255 58.100 -0.000 0.000 1.046 47 Y CB 2.982 41.442 38.460 0.000 0.000 1.299 47 Y HN 1.061 9.109 8.280 -0.388 0.000 0.464 48 D N 1.154 121.532 120.400 -0.038 0.000 2.317 48 D HA 0.584 5.254 4.640 -0.190 -0.143 0.234 48 D C -0.781 175.569 176.300 0.082 0.000 1.112 48 D CA -3.824 50.135 54.000 -0.068 0.000 0.840 48 D CB 1.787 42.584 40.800 -0.004 0.000 1.078 48 D HN -0.263 8.065 8.370 0.134 0.123 0.486 49 P HA -0.156 4.638 4.420 0.387 -0.141 0.217 49 P C -0.156 177.214 177.300 0.117 0.000 1.151 49 P CA 1.944 65.141 63.100 0.161 0.000 0.849 49 P CB 0.352 32.092 31.700 0.065 0.000 0.787 50 L N -5.618 115.642 121.223 0.062 0.000 2.201 50 L HA -0.289 4.077 4.340 0.042 0.000 0.212 50 L C 1.482 178.384 176.870 0.053 0.000 1.105 50 L CA 1.837 56.704 54.840 0.045 0.000 0.775 50 L CB -0.237 41.837 42.059 0.024 0.000 0.913 50 L HN -0.260 8.250 8.230 0.034 -0.259 0.440 51 L N -4.067 117.199 121.223 0.071 0.000 2.286 51 L HA 0.151 4.519 4.340 0.045 0.000 0.203 51 L C 0.655 177.569 176.870 0.072 0.000 1.068 51 L CA 1.321 56.199 54.840 0.064 0.000 0.811 51 L CB 1.063 43.159 42.059 0.062 0.000 0.989 51 L HN -0.406 7.738 8.230 0.089 0.140 0.467 52 T N -3.129 111.497 114.554 0.119 0.000 2.778 52 T HA 0.213 4.581 4.350 0.030 0.000 0.293 52 T C -2.516 172.228 174.700 0.073 0.000 1.144 52 T CA -1.570 60.572 62.100 0.071 0.000 1.010 52 T CB 1.587 70.478 68.868 0.038 0.000 1.325 52 T HN 0.119 8.470 8.240 0.186 0.000 0.515 53 S N -0.889 114.736 115.700 -0.126 0.000 2.607 53 S HA 0.528 4.864 4.470 -0.224 0.000 0.273 53 S C -1.487 172.868 174.600 -0.408 0.000 1.148 53 S CA -2.126 55.937 58.200 -0.227 0.000 0.833 53 S CB 1.434 64.607 63.200 -0.046 0.000 1.130 53 S HN -0.191 8.036 8.310 -0.138 0.000 0.470 54 P HA -0.184 3.994 4.420 -0.405 0.000 0.215 54 P C 1.278 178.478 177.300 -0.167 0.000 1.157 54 P CA 2.975 65.897 63.100 -0.296 0.000 0.874 54 P CB -0.313 31.292 31.700 -0.157 0.000 0.790 55 E N -4.450 115.685 120.200 -0.109 0.000 2.110 55 E HA -0.292 4.025 4.350 -0.055 0.000 0.193 55 E C 2.286 178.847 176.600 -0.065 0.000 0.988 55 E CA 3.299 59.660 56.400 -0.066 0.000 0.804 55 E CB -1.084 28.592 29.700 -0.041 0.000 0.745 55 E HN 0.565 8.865 8.360 -0.100 0.000 0.458 56 T N 3.663 118.168 114.554 -0.081 0.000 2.737 56 T HA -0.294 4.031 4.350 -0.041 0.000 0.265 56 T C 1.893 176.552 174.700 -0.068 0.000 1.038 56 T CA 4.566 66.628 62.100 -0.064 0.000 1.144 56 T CB -0.313 68.519 68.868 -0.060 0.000 0.866 56 T HN -0.691 7.398 8.240 -0.103 0.089 0.434 57 L N 1.056 122.211 121.223 -0.113 0.000 2.017 57 L HA -0.459 3.841 4.340 -0.067 0.000 0.208 57 L C 1.692 178.529 176.870 -0.055 0.000 1.073 57 L CA 3.714 58.496 54.840 -0.097 0.000 0.745 57 L CB -0.664 41.295 42.059 -0.166 0.000 0.894 57 L HN 0.202 8.331 8.230 -0.169 0.000 0.432 58 R N -0.916 119.549 120.500 -0.058 0.000 2.096 58 R HA -0.430 3.903 4.340 -0.012 0.000 0.240 58 R C 2.324 178.621 176.300 -0.006 0.000 1.139 58 R CA 3.794 59.879 56.100 -0.025 0.000 0.952 58 R CB -0.402 29.880 30.300 -0.030 0.000 0.854 58 R HN 0.377 8.595 8.270 -0.086 0.000 0.436 59 G N -2.431 106.360 108.800 -0.016 0.000 2.446 59 G HA2 -0.347 3.611 3.960 -0.004 0.000 0.217 59 G HA3 -0.347 3.606 3.960 -0.013 0.000 0.217 59 G C 0.832 175.734 174.900 0.004 0.000 1.168 59 G CA 1.880 46.976 45.100 -0.007 0.000 0.771 59 G HN 0.020 8.114 8.290 -0.031 0.178 0.551 60 A N 2.197 125.019 122.820 0.003 0.000 1.877 60 A HA -0.234 4.096 4.320 0.016 0.000 0.216 60 A C 2.104 179.717 177.584 0.049 0.000 1.186 60 A CA 2.829 54.877 52.037 0.018 0.000 0.620 60 A CB -0.628 18.378 19.000 0.009 0.000 0.822 60 A HN -0.086 7.976 8.150 -0.011 0.081 0.443 61 I N -1.042 119.564 120.570 0.061 0.000 2.226 61 I HA -0.587 3.688 4.170 0.175 0.000 0.245 61 I C 1.776 177.990 176.117 0.161 0.000 1.100 61 I CA 4.536 65.916 61.300 0.133 0.000 1.374 61 I CB -0.224 37.832 38.000 0.094 0.000 1.057 61 I HN 0.047 8.276 8.210 0.032 0.000 0.413 62 E N 0.932 121.180 120.200 0.080 0.000 2.077 62 E HA -0.375 4.203 4.350 0.045 -0.201 0.193 62 E C 2.137 178.739 176.600 0.003 0.000 0.989 62 E CA 2.875 59.298 56.400 0.038 0.000 0.800 62 E CB -0.099 29.612 29.700 0.018 0.000 0.746 62 E HN 0.074 8.467 8.360 0.055 0.000 0.452 63 D N -0.906 119.501 120.400 0.011 0.000 2.117 63 D HA -0.237 4.392 4.640 -0.018 0.000 0.197 63 D C 1.986 178.279 176.300 -0.012 0.000 0.987 63 D CA 2.597 56.595 54.000 -0.004 0.000 0.829 63 D CB 0.129 40.932 40.800 0.005 0.000 0.961 63 D HN -0.266 7.935 8.370 0.023 0.183 0.460 64 M N -2.386 117.232 119.600 0.030 0.000 2.080 64 M HA -0.251 4.244 4.480 0.024 0.000 0.260 64 M C 1.164 177.367 176.300 -0.162 0.000 1.068 64 M CA 2.280 57.602 55.300 0.037 0.000 1.109 64 M CB 1.169 33.906 32.600 0.228 0.000 1.342 64 M HN -0.279 8.052 8.290 0.069 0.000 0.405 65 G N -2.357 106.273 108.800 -0.283 0.000 2.587 65 G HA2 -0.181 3.724 3.960 -0.277 0.000 0.216 65 G HA3 -0.181 3.461 3.960 -0.530 0.000 0.216 65 G C -1.634 172.679 174.900 -0.977 0.000 1.124 65 G CA -0.475 44.318 45.100 -0.511 0.000 0.858 65 G HN -0.351 7.898 8.290 -0.067 0.000 0.523 66 F N -2.373 117.572 119.950 -0.008 0.000 2.601 66 F HA 0.213 4.736 4.527 -0.006 0.000 0.309 66 F C -1.523 174.272 175.800 -0.009 0.000 1.089 66 F CA -1.449 56.546 58.000 -0.007 0.000 0.940 66 F CB 3.340 42.336 39.000 -0.007 0.000 1.273 66 F HN -0.786 7.493 8.300 -0.035 0.000 0.450 67 D N 2.067 122.558 120.400 0.152 0.000 2.416 67 D HA 0.008 4.679 4.640 0.051 0.000 0.240 67 D C -1.188 175.161 176.300 0.082 0.000 1.250 67 D CA -0.347 53.702 54.000 0.081 0.000 0.967 67 D CB 0.372 41.206 40.800 0.056 0.000 1.059 67 D HN 0.127 8.607 8.370 0.182 0.000 0.512 68 A N 6.437 129.299 122.820 0.070 0.000 2.290 68 A HA 0.714 5.245 4.320 0.046 -0.183 0.310 68 A C -0.913 176.684 177.584 0.023 0.000 1.202 68 A CA -1.236 50.830 52.037 0.048 0.000 0.837 68 A CB 1.938 20.968 19.000 0.050 0.000 1.139 68 A HN -0.433 7.757 8.150 0.066 0.000 0.509 69 T N 3.731 118.293 114.554 0.013 0.000 2.971 69 T HA 0.374 4.726 4.350 0.003 0.000 0.304 69 T C -1.431 173.269 174.700 -0.001 0.000 1.038 69 T CA -0.547 61.556 62.100 0.005 0.000 1.007 69 T CB 3.652 72.525 68.868 0.008 0.000 1.055 69 T HN 0.555 8.803 8.240 0.014 0.000 0.451 70 L N 5.666 126.885 121.223 -0.006 0.000 2.513 70 L HA -0.242 4.091 4.340 -0.013 0.000 0.272 70 L C -0.059 176.810 176.870 -0.001 0.000 1.187 70 L CA 1.330 56.165 54.840 -0.008 0.000 0.895 70 L CB -0.292 41.760 42.059 -0.012 0.000 1.147 70 L HN 0.516 8.742 8.230 -0.006 0.000 0.483 71 S N 5.863 121.564 115.700 0.001 0.000 2.444 71 S HA 0.127 4.600 4.470 0.004 0.000 0.223 71 S C -0.809 173.796 174.600 0.008 0.000 1.054 71 S CA 1.181 59.384 58.200 0.005 0.000 0.947 71 S CB 1.376 64.579 63.200 0.004 0.000 0.850 71 S HN 0.449 8.758 8.310 -0.001 0.000 0.527 72 D N 0.000 120.407 120.400 0.012 0.000 6.856 72 D HA 0.000 4.650 4.640 0.017 0.000 0.175 72 D CA 0.000 54.012 54.000 0.019 0.000 0.868 72 D CB 0.000 40.812 40.800 0.019 0.000 0.688 72 D HN 0.000 8.377 8.370 0.012 0.000 0.683