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 2zzs_1_1 DATA FIRST_RESID 22 DATA SEQUENCE GDAAAGQAKA AVCAACHGAD GNATIPGYPN LKGQNEQYIV SSIKAYKNKE DATA SEQUENCE RSGGLAAVMQ AQASLLSDDD IANLAAYYSS L 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 22 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 22 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 22 G C 0.000 174.913 174.900 0.022 0.000 0.946 22 G CA 0.000 45.113 45.100 0.022 0.000 0.502 23 D N 0.209 120.620 120.400 0.018 0.000 2.427 23 D HA 0.564 5.204 4.640 0.000 0.000 0.226 23 D C 1.231 177.539 176.300 0.015 0.000 1.076 23 D CA 0.190 54.197 54.000 0.011 0.000 0.849 23 D CB 1.381 42.181 40.800 -0.000 0.000 1.052 23 D HN 0.552 8.922 8.370 -0.000 0.000 0.515 24 A N 3.683 126.523 122.820 0.033 0.000 1.972 24 A HA -0.011 4.310 4.320 0.000 0.000 0.219 24 A C 2.038 179.627 177.584 0.008 0.000 1.169 24 A CA 1.708 53.787 52.037 0.069 0.000 0.635 24 A CB -0.296 18.765 19.000 0.103 0.000 0.810 24 A HN 0.609 8.759 8.150 -0.000 0.000 0.446 25 A N -0.018 122.789 122.820 -0.022 0.000 1.873 25 A HA 0.190 4.510 4.320 0.000 0.000 0.215 25 A C 2.503 180.016 177.584 -0.118 0.000 1.186 25 A CA 1.918 53.912 52.037 -0.073 0.000 0.616 25 A CB -1.039 17.935 19.000 -0.043 0.000 0.823 25 A HN 1.057 9.207 8.150 -0.000 0.000 0.442 26 A N -0.454 122.319 122.820 -0.077 0.000 1.978 26 A HA 0.101 4.421 4.320 0.000 0.000 0.220 26 A C 2.350 179.869 177.584 -0.107 0.000 1.170 26 A CA 1.969 53.961 52.037 -0.076 0.000 0.636 26 A CB -1.298 17.679 19.000 -0.039 0.000 0.810 26 A HN 0.698 8.848 8.150 -0.000 0.000 0.448 27 G N -0.979 107.755 108.800 -0.109 0.000 2.414 27 G HA2 -0.272 3.689 3.960 0.000 0.000 0.215 27 G HA3 -0.272 3.689 3.960 0.000 0.000 0.215 27 G C 1.614 176.249 174.900 -0.442 0.000 1.188 27 G CA 1.027 46.048 45.100 -0.132 0.000 0.783 27 G HN 0.608 8.898 8.290 -0.000 0.000 0.537 28 Q N 0.179 119.500 119.800 -0.799 0.000 2.096 28 Q HA -0.102 4.238 4.340 0.000 0.000 0.204 28 Q C 2.784 178.463 176.000 -0.534 0.000 0.982 28 Q CA 1.704 56.793 55.803 -1.190 0.000 0.850 28 Q CB -0.340 27.837 28.738 -0.934 0.000 0.901 28 Q HN 0.412 8.682 8.270 -0.000 0.000 0.422 29 A N 0.572 123.206 122.820 -0.311 0.000 1.972 29 A HA -0.195 4.125 4.320 0.000 0.000 0.219 29 A C 1.981 179.484 177.584 -0.134 0.000 1.169 29 A CA 1.829 53.761 52.037 -0.175 0.000 0.635 29 A CB -0.358 18.570 19.000 -0.119 0.000 0.810 29 A HN 0.242 8.392 8.150 -0.000 0.000 0.446 30 K N -0.195 120.123 120.400 -0.137 0.000 2.418 30 K HA 0.293 4.613 4.320 0.000 0.000 0.195 30 K C 1.424 178.001 176.600 -0.038 0.000 1.035 30 K CA 0.957 57.205 56.287 -0.066 0.000 1.003 30 K CB -0.290 32.187 32.500 -0.037 0.000 0.793 30 K HN 0.287 8.537 8.250 -0.000 0.000 0.494 31 A N -0.120 122.642 122.820 -0.097 0.000 2.251 31 A HA 0.296 4.616 4.320 0.000 0.000 0.209 31 A C 1.982 179.607 177.584 0.068 0.000 1.187 31 A CA 0.818 52.865 52.037 0.017 0.000 0.823 31 A CB -0.506 18.459 19.000 -0.059 0.000 0.846 31 A HN 0.312 8.462 8.150 -0.000 0.000 0.486 32 A N 0.342 123.171 122.820 0.015 0.000 1.892 32 A HA -0.120 4.200 4.320 0.000 0.000 0.218 32 A C 2.238 179.860 177.584 0.063 0.000 1.188 32 A CA 2.281 54.336 52.037 0.031 0.000 0.631 32 A CB -1.170 17.832 19.000 0.003 0.000 0.822 32 A HN 1.100 9.250 8.150 -0.000 0.000 0.447 33 V N -2.585 117.367 119.914 0.063 0.000 2.667 33 V HA -0.222 3.898 4.120 0.000 0.000 0.252 33 V C 2.261 178.415 176.094 0.100 0.000 1.065 33 V CA 1.561 63.899 62.300 0.064 0.000 1.083 33 V CB -1.955 29.899 31.823 0.051 0.000 0.692 33 V HN 0.592 8.782 8.190 -0.000 0.000 0.468 34 C N 1.439 120.835 119.300 0.160 0.000 2.432 34 C HA 0.213 4.673 4.460 0.000 0.000 0.282 34 C C 3.195 178.327 174.990 0.237 0.000 1.388 34 C CA 0.586 59.751 59.018 0.245 0.000 1.777 34 C CB -1.760 26.197 27.740 0.363 0.000 1.882 34 C HN 0.670 8.900 8.230 -0.000 0.000 0.520 35 A N 0.977 123.915 122.820 0.196 0.000 2.067 35 A HA 0.173 4.493 4.320 0.000 0.000 0.219 35 A C 2.367 179.992 177.584 0.070 0.000 1.158 35 A CA 1.642 53.772 52.037 0.155 0.000 0.661 35 A CB -0.627 18.453 19.000 0.134 0.000 0.801 35 A HN 0.565 8.715 8.150 -0.000 0.000 0.452 36 A N -0.856 121.990 122.820 0.044 0.000 1.873 36 A HA -0.237 4.083 4.320 0.000 0.000 0.218 36 A C 2.207 179.754 177.584 -0.062 0.000 1.193 36 A CA 2.018 54.051 52.037 -0.007 0.000 0.629 36 A CB -1.079 17.919 19.000 -0.004 0.000 0.826 36 A HN 0.647 8.797 8.150 -0.000 0.000 0.447 37 C N -2.665 116.585 119.300 -0.084 0.000 2.700 37 C HA 0.241 4.702 4.460 0.000 0.000 0.297 37 C C 1.899 176.733 174.990 -0.259 0.000 1.293 37 C CA 0.158 59.060 59.018 -0.194 0.000 1.756 37 C CB -0.950 26.699 27.740 -0.152 0.000 2.210 37 C HN 0.662 8.892 8.230 -0.000 0.000 0.553 38 H N 0.681 119.788 119.070 0.062 0.000 2.652 38 H HA 0.326 4.882 4.556 0.000 0.000 0.274 38 H C 1.305 176.664 175.328 0.052 0.000 1.021 38 H CA 1.087 57.156 56.048 0.036 0.000 1.187 38 H CB 0.120 29.848 29.762 -0.056 0.000 1.505 38 H HN 0.527 8.807 8.280 -0.000 0.000 0.530 39 G N 0.318 109.194 108.800 0.126 0.000 2.733 39 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 39 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 39 G C 0.923 175.915 174.900 0.153 0.000 1.373 39 G CA -0.127 45.036 45.100 0.105 0.000 0.838 39 G HN 0.378 8.668 8.290 -0.000 0.000 0.588 40 A N -0.010 122.879 122.820 0.114 0.000 2.019 40 A HA 0.192 4.512 4.320 0.000 0.000 0.219 40 A C 1.631 179.312 177.584 0.163 0.000 1.164 40 A CA 2.391 54.504 52.037 0.126 0.000 0.644 40 A CB -0.290 18.758 19.000 0.080 0.000 0.805 40 A HN 1.456 9.606 8.150 -0.000 0.000 0.449 41 D N -3.683 116.806 120.400 0.148 0.000 2.623 41 D HA 0.409 5.049 4.640 0.000 0.000 0.252 41 D C 0.776 177.175 176.300 0.164 0.000 1.294 41 D CA 0.405 54.491 54.000 0.144 0.000 0.824 41 D CB -0.061 40.790 40.800 0.085 0.000 1.070 41 D HN 0.485 8.855 8.370 -0.000 0.000 0.487 42 G N 0.465 109.410 108.800 0.243 0.000 2.136 42 G HA2 -0.303 3.657 3.960 0.000 0.000 0.242 42 G HA3 -0.303 3.657 3.960 0.000 0.000 0.242 42 G C -0.398 174.560 174.900 0.097 0.000 0.989 42 G CA -0.424 44.801 45.100 0.209 0.000 0.682 42 G HN 0.462 8.752 8.290 -0.000 0.000 0.522 43 N N 0.668 119.427 118.700 0.098 0.000 2.417 43 N HA 0.631 5.371 4.740 0.000 0.000 0.274 43 N C 0.350 175.906 175.510 0.077 0.000 0.987 43 N CA -0.026 53.068 53.050 0.073 0.000 0.912 43 N CB 1.303 39.821 38.487 0.052 0.000 1.177 43 N HN 0.520 8.900 8.380 -0.000 0.000 0.490 44 A N 1.107 123.979 122.820 0.087 0.000 2.351 44 A HA 0.211 4.531 4.320 0.000 0.000 0.257 44 A C 1.297 178.896 177.584 0.024 0.000 1.087 44 A CA -0.187 51.892 52.037 0.071 0.000 0.798 44 A CB 0.690 19.770 19.000 0.133 0.000 1.033 44 A HN 0.712 8.862 8.150 -0.000 0.000 0.488 45 T N 1.177 115.712 114.554 -0.032 0.000 2.980 45 T HA 0.139 4.489 4.350 0.000 0.000 0.239 45 T C 0.821 175.478 174.700 -0.072 0.000 1.011 45 T CA 0.267 62.337 62.100 -0.050 0.000 1.171 45 T CB -0.454 68.373 68.868 -0.069 0.000 0.873 45 T HN 0.474 8.714 8.240 -0.000 0.000 0.431 46 I N 3.800 124.262 120.570 -0.179 0.000 2.752 46 I HA 0.155 4.325 4.170 0.000 0.000 0.289 46 I C -2.168 173.956 176.117 0.012 0.000 1.197 46 I CA -1.632 59.550 61.300 -0.195 0.000 1.432 46 I CB 0.332 37.964 38.000 -0.614 0.000 1.359 46 I HN 0.265 8.475 8.210 -0.000 0.000 0.571 47 P HA 0.063 4.483 4.420 -0.000 0.000 0.267 47 P C 0.811 178.238 177.300 0.210 0.000 1.200 47 P CA 0.575 63.735 63.100 0.100 0.000 0.772 47 P CB 0.694 32.430 31.700 0.061 0.000 0.855 48 G N 0.770 109.671 108.800 0.167 0.000 2.268 48 G HA2 -0.260 3.701 3.960 0.000 0.000 0.240 48 G HA3 -0.260 3.701 3.960 0.000 0.000 0.240 48 G C -0.225 174.712 174.900 0.062 0.000 1.010 48 G CA -0.400 44.770 45.100 0.117 0.000 0.618 48 G HN 0.485 8.775 8.290 -0.000 0.000 0.516 49 Y N 3.008 123.303 120.300 -0.008 0.000 2.316 49 Y HA 0.503 5.053 4.550 0.000 0.000 0.331 49 Y C -1.489 174.434 175.900 0.038 0.000 1.083 49 Y CA -1.578 56.511 58.100 -0.018 0.000 1.206 49 Y CB 1.337 39.748 38.460 -0.082 0.000 1.195 49 Y HN 0.066 8.346 8.280 -0.000 0.000 0.497 50 P HA 0.141 4.561 4.420 -0.000 0.000 0.286 50 P C -1.113 176.304 177.300 0.195 0.000 1.261 50 P CA -0.616 62.583 63.100 0.164 0.000 0.821 50 P CB 1.001 32.782 31.700 0.136 0.000 1.013 51 N N 1.931 120.692 118.700 0.103 0.000 2.520 51 N HA 0.125 4.865 4.740 0.000 0.000 0.273 51 N C 1.024 176.520 175.510 -0.023 0.000 1.155 51 N CA -0.151 52.935 53.050 0.061 0.000 0.967 51 N CB 0.848 39.359 38.487 0.040 0.000 1.092 51 N HN 0.416 8.796 8.380 -0.000 0.000 0.457 52 L N 0.491 121.634 121.223 -0.133 0.000 2.556 52 L HA 0.176 4.516 4.340 0.000 0.000 0.226 52 L C 1.041 177.854 176.870 -0.096 0.000 1.089 52 L CA 0.005 54.690 54.840 -0.257 0.000 0.864 52 L CB 0.035 41.623 42.059 -0.786 0.000 1.067 52 L HN 0.401 8.631 8.230 -0.000 0.000 0.477 53 K N 1.484 121.873 120.400 -0.018 0.000 2.466 53 K HA 0.032 4.352 4.320 0.000 0.000 0.278 53 K C 1.132 177.740 176.600 0.013 0.000 1.048 53 K CA 0.943 57.251 56.287 0.034 0.000 1.088 53 K CB 0.157 32.679 32.500 0.036 0.000 0.884 53 K HN 0.275 8.525 8.250 -0.000 0.000 0.478 54 G N 2.588 111.394 108.800 0.010 0.000 2.175 54 G HA2 -0.337 3.623 3.960 0.000 0.000 0.265 54 G HA3 -0.337 3.623 3.960 0.000 0.000 0.265 54 G C 0.131 175.038 174.900 0.012 0.000 0.979 54 G CA 0.772 45.873 45.100 0.002 0.000 0.663 54 G HN 0.677 8.967 8.290 -0.000 0.000 0.533 55 Q N 0.598 120.411 119.800 0.023 0.000 2.479 55 Q HA 0.307 4.647 4.340 0.000 0.000 0.267 55 Q C 0.547 176.584 176.000 0.061 0.000 1.071 55 Q CA -0.001 55.824 55.803 0.037 0.000 0.935 55 Q CB 0.255 29.028 28.738 0.058 0.000 1.295 55 Q HN 0.339 8.609 8.270 -0.000 0.000 0.476 56 N N 2.305 121.048 118.700 0.072 0.000 2.475 56 N HA -0.046 4.694 4.740 0.000 0.000 0.267 56 N C 0.370 175.951 175.510 0.118 0.000 1.169 56 N CA 0.200 53.298 53.050 0.079 0.000 0.947 56 N CB 0.782 39.304 38.487 0.059 0.000 1.061 56 N HN 0.734 9.114 8.380 -0.000 0.000 0.466 57 E N 2.407 122.656 120.200 0.081 0.000 2.049 57 E HA -0.286 4.065 4.350 0.000 0.000 0.198 57 E C 0.862 177.506 176.600 0.073 0.000 1.007 57 E CA 1.481 57.926 56.400 0.074 0.000 0.809 57 E CB 0.184 29.917 29.700 0.054 0.000 0.749 57 E HN 0.570 8.930 8.360 -0.000 0.000 0.450 58 Q N -0.950 118.894 119.800 0.074 0.000 2.181 58 Q HA -0.215 4.125 4.340 0.000 0.000 0.205 58 Q C 1.971 178.016 176.000 0.075 0.000 0.980 58 Q CA 1.606 57.447 55.803 0.063 0.000 0.862 58 Q CB -0.205 28.571 28.738 0.064 0.000 0.905 58 Q HN 0.454 8.724 8.270 -0.000 0.000 0.429 59 Y N 0.775 121.078 120.300 0.005 0.000 2.263 59 Y HA -0.135 4.415 4.550 0.000 0.000 0.292 59 Y C 1.818 177.720 175.900 0.004 0.000 1.130 59 Y CA 0.947 59.047 58.100 -0.001 0.000 1.179 59 Y CB -0.056 38.400 38.460 -0.006 0.000 0.998 59 Y HN -0.012 8.268 8.280 -0.000 0.000 0.532 60 I N -0.937 119.642 120.570 0.014 0.000 2.163 60 I HA -0.349 3.821 4.170 0.000 0.000 0.243 60 I C 2.224 178.274 176.117 -0.113 0.000 1.085 60 I CA 1.518 62.777 61.300 -0.068 0.000 1.347 60 I CB -0.652 37.371 38.000 0.039 0.000 1.044 60 I HN 0.064 8.274 8.210 -0.000 0.000 0.408 61 V N 0.943 120.825 119.914 -0.053 0.000 2.287 61 V HA -0.308 3.812 4.120 0.000 0.000 0.248 61 V C 2.640 178.678 176.094 -0.094 0.000 1.053 61 V CA 2.374 64.648 62.300 -0.043 0.000 1.027 61 V CB -1.074 30.742 31.823 -0.011 0.000 0.646 61 V HN 0.626 8.816 8.190 -0.000 0.000 0.447 62 S N 1.332 116.945 115.700 -0.144 0.000 2.368 62 S HA -0.200 4.270 4.470 0.000 0.000 0.224 62 S C 2.125 176.575 174.600 -0.250 0.000 1.029 62 S CA 1.572 59.672 58.200 -0.165 0.000 0.988 62 S CB -0.790 62.328 63.200 -0.137 0.000 0.838 62 S HN 0.732 9.042 8.310 -0.000 0.000 0.462 63 S N 2.580 118.015 115.700 -0.442 0.000 2.382 63 S HA 0.021 4.491 4.470 0.000 0.000 0.228 63 S C 1.905 176.434 174.600 -0.118 0.000 1.027 63 S CA 1.091 59.047 58.200 -0.408 0.000 0.991 63 S CB -0.947 61.892 63.200 -0.602 0.000 0.823 63 S HN 0.556 8.866 8.310 -0.000 0.000 0.469 64 I N 1.760 122.314 120.570 -0.026 0.000 2.142 64 I HA -0.189 3.982 4.170 0.000 0.000 0.240 64 I C 2.766 178.931 176.117 0.080 0.000 1.078 64 I CA 1.459 62.828 61.300 0.114 0.000 1.343 64 I CB -0.360 37.668 38.000 0.047 0.000 1.046 64 I HN 0.262 8.472 8.210 -0.000 0.000 0.405 65 K N 1.041 121.440 120.400 -0.002 0.000 2.020 65 K HA -0.207 4.113 4.320 0.000 0.000 0.212 65 K C 2.274 178.852 176.600 -0.036 0.000 1.050 65 K CA 1.725 58.005 56.287 -0.011 0.000 0.929 65 K CB -0.428 32.054 32.500 -0.030 0.000 0.714 65 K HN 0.325 8.575 8.250 -0.000 0.000 0.443 66 A N 0.735 123.489 122.820 -0.109 0.000 1.929 66 A HA -0.264 4.056 4.320 0.000 0.000 0.221 66 A C 2.034 179.500 177.584 -0.196 0.000 1.211 66 A CA 2.029 53.952 52.037 -0.190 0.000 0.657 66 A CB -1.116 17.698 19.000 -0.311 0.000 0.827 66 A HN 0.380 8.530 8.150 -0.000 0.000 0.462 67 Y N -0.626 119.646 120.300 -0.047 0.000 2.242 67 Y HA -0.100 4.450 4.550 0.000 0.000 0.291 67 Y C 2.427 178.314 175.900 -0.021 0.000 1.137 67 Y CA 1.693 59.775 58.100 -0.031 0.000 1.181 67 Y CB -0.236 38.208 38.460 -0.027 0.000 0.989 67 Y HN 0.332 8.612 8.280 -0.000 0.000 0.527 68 K N 0.217 120.692 120.400 0.124 0.000 2.057 68 K HA -0.115 4.205 4.320 0.000 0.000 0.206 68 K C 0.695 177.318 176.600 0.038 0.000 1.050 68 K CA 1.362 57.692 56.287 0.072 0.000 0.935 68 K CB -0.039 32.490 32.500 0.048 0.000 0.715 68 K HN 0.221 8.471 8.250 -0.000 0.000 0.439 69 N N 1.454 120.162 118.700 0.013 0.000 2.346 69 N HA 0.005 4.745 4.740 0.000 0.000 0.225 69 N C -0.716 174.789 175.510 -0.009 0.000 1.144 69 N CA 0.274 53.322 53.050 -0.003 0.000 0.837 69 N CB 0.622 39.098 38.487 -0.018 0.000 1.069 69 N HN 0.128 8.508 8.380 -0.000 0.000 0.487 70 K N 0.100 120.505 120.400 0.007 0.000 2.975 70 K HA -0.221 4.100 4.320 0.000 0.000 0.257 70 K C 0.244 176.828 176.600 -0.028 0.000 1.005 70 K CA 0.578 56.869 56.287 0.006 0.000 0.738 70 K CB -0.875 31.633 32.500 0.013 0.000 1.236 70 K HN 0.347 8.597 8.250 -0.000 0.000 0.483 71 E N -0.046 120.113 120.200 -0.069 0.000 2.489 71 E HA 0.014 4.364 4.350 0.000 0.000 0.193 71 E C -0.215 176.309 176.600 -0.126 0.000 1.057 71 E CA 0.351 56.697 56.400 -0.090 0.000 0.866 71 E CB 0.340 29.980 29.700 -0.102 0.000 0.916 71 E HN 0.213 8.573 8.360 -0.000 0.000 0.500 72 R N 0.423 120.831 120.500 -0.153 0.000 2.439 72 R HA 0.307 4.648 4.340 0.000 0.000 0.310 72 R C -0.806 175.490 176.300 -0.007 0.000 0.955 72 R CA -0.396 55.618 56.100 -0.144 0.000 0.853 72 R CB 1.865 31.927 30.300 -0.396 0.000 1.171 72 R HN -0.021 8.249 8.270 -0.000 0.000 0.449 73 S N 1.339 117.041 115.700 0.004 0.000 2.621 73 S HA 0.851 5.321 4.470 0.000 0.000 0.302 73 S C 0.466 175.086 174.600 0.033 0.000 1.093 73 S CA -0.077 58.138 58.200 0.026 0.000 1.017 73 S CB 1.962 65.168 63.200 0.010 0.000 1.077 73 S HN 0.913 9.223 8.310 -0.000 0.000 0.517 74 G N 0.743 109.561 108.800 0.031 0.000 2.877 74 G HA2 0.310 4.270 3.960 0.000 0.000 0.279 74 G HA3 0.310 4.270 3.960 0.000 0.000 0.279 74 G C 0.809 175.718 174.900 0.016 0.000 1.431 74 G CA 0.058 45.170 45.100 0.020 0.000 0.883 74 G HN 2.484 10.774 8.290 -0.000 0.000 0.547 75 G N -1.160 107.644 108.800 0.005 0.000 2.627 75 G HA2 -0.142 3.818 3.960 0.000 0.000 0.312 75 G HA3 -0.142 3.818 3.960 0.000 0.000 0.312 75 G C 1.133 176.021 174.900 -0.019 0.000 1.299 75 G CA 1.190 46.286 45.100 -0.006 0.000 0.989 75 G HN 1.739 10.029 8.290 -0.000 0.000 0.547 76 L N 1.822 123.013 121.223 -0.053 0.000 2.645 76 L HA 0.370 4.710 4.340 0.000 0.000 0.235 76 L C 2.937 179.758 176.870 -0.081 0.000 1.150 76 L CA 0.803 55.586 54.840 -0.095 0.000 0.911 76 L CB -0.437 41.489 42.059 -0.222 0.000 1.077 76 L HN 0.676 8.906 8.230 -0.000 0.000 0.438 77 A N 0.487 123.309 122.820 0.003 0.000 1.969 77 A HA -0.088 4.232 4.320 0.000 0.000 0.218 77 A C 2.594 180.207 177.584 0.049 0.000 1.169 77 A CA 1.494 53.591 52.037 0.099 0.000 0.635 77 A CB -0.311 18.831 19.000 0.238 0.000 0.810 77 A HN 0.401 8.551 8.150 -0.000 0.000 0.445 78 A N -0.395 122.441 122.820 0.027 0.000 1.902 78 A HA -0.009 4.311 4.320 0.000 0.000 0.217 78 A C 2.184 179.758 177.584 -0.017 0.000 1.181 78 A CA 1.670 53.719 52.037 0.020 0.000 0.623 78 A CB -0.969 18.041 19.000 0.017 0.000 0.818 78 A HN 0.372 8.522 8.150 -0.000 0.000 0.443 79 V N -0.603 119.284 119.914 -0.044 0.000 2.278 79 V HA -0.348 3.772 4.120 0.000 0.000 0.251 79 V C 2.589 178.623 176.094 -0.100 0.000 1.062 79 V CA 2.626 64.891 62.300 -0.059 0.000 1.038 79 V CB -0.629 31.154 31.823 -0.066 0.000 0.646 79 V HN 0.674 8.864 8.190 -0.000 0.000 0.447 80 M N -0.217 119.263 119.600 -0.201 0.000 2.200 80 M HA -0.139 4.341 4.480 0.000 0.000 0.265 80 M C 2.221 178.400 176.300 -0.201 0.000 1.066 80 M CA 1.916 57.016 55.300 -0.332 0.000 1.127 80 M CB -0.823 31.268 32.600 -0.850 0.000 1.379 80 M HN 0.480 8.770 8.290 -0.000 0.000 0.420 81 Q N -0.262 119.496 119.800 -0.071 0.000 2.096 81 Q HA -0.241 4.099 4.340 0.000 0.000 0.208 81 Q C 1.832 177.842 176.000 0.017 0.000 0.993 81 Q CA 2.491 58.325 55.803 0.052 0.000 0.862 81 Q CB -0.412 28.378 28.738 0.087 0.000 0.915 81 Q HN 0.575 8.845 8.270 -0.000 0.000 0.416 82 A N 0.698 123.515 122.820 -0.004 0.000 1.865 82 A HA -0.227 4.093 4.320 0.000 0.000 0.217 82 A C 2.096 179.679 177.584 -0.002 0.000 1.191 82 A CA 1.659 53.696 52.037 -0.001 0.000 0.623 82 A CB -0.644 18.353 19.000 -0.005 0.000 0.826 82 A HN 0.499 8.649 8.150 -0.000 0.000 0.444 83 Q N -0.528 119.262 119.800 -0.017 0.000 2.170 83 Q HA -0.076 4.264 4.340 0.000 0.000 0.203 83 Q C 2.296 178.300 176.000 0.007 0.000 0.976 83 Q CA 1.583 57.384 55.803 -0.004 0.000 0.858 83 Q CB -0.799 27.935 28.738 -0.007 0.000 0.907 83 Q HN 0.675 8.945 8.270 -0.000 0.000 0.433 84 A N 0.981 123.803 122.820 0.003 0.000 2.014 84 A HA -0.111 4.209 4.320 0.000 0.000 0.218 84 A C 2.275 179.878 177.584 0.032 0.000 1.163 84 A CA 1.523 53.578 52.037 0.029 0.000 0.652 84 A CB -0.440 18.598 19.000 0.065 0.000 0.808 84 A HN 0.441 8.591 8.150 -0.000 0.000 0.449 85 S N -0.206 115.510 115.700 0.026 0.000 2.474 85 S HA -0.003 4.467 4.470 0.000 0.000 0.235 85 S C 1.339 175.950 174.600 0.019 0.000 0.997 85 S CA 1.157 59.371 58.200 0.023 0.000 0.949 85 S CB -0.528 62.684 63.200 0.019 0.000 0.766 85 S HN 0.443 8.753 8.310 -0.000 0.000 0.517 86 L N 0.665 121.900 121.223 0.019 0.000 2.611 86 L HA 0.448 4.788 4.340 0.000 0.000 0.229 86 L C 0.075 176.957 176.870 0.020 0.000 1.137 86 L CA -0.060 54.790 54.840 0.017 0.000 0.901 86 L CB -0.147 41.922 42.059 0.016 0.000 1.098 86 L HN 0.242 8.472 8.230 -0.000 0.000 0.456 87 L N -0.389 120.848 121.223 0.023 0.000 2.325 87 L HA 0.444 4.784 4.340 0.000 0.000 0.278 87 L C 0.507 177.390 176.870 0.022 0.000 1.023 87 L CA -0.436 54.420 54.840 0.026 0.000 0.811 87 L CB 1.947 44.027 42.059 0.034 0.000 1.249 87 L HN 0.094 8.324 8.230 -0.000 0.000 0.431 88 S N -0.342 115.369 115.700 0.019 0.000 2.693 88 S HA 0.230 4.700 4.470 0.000 0.000 0.276 88 S C 0.414 175.024 174.600 0.017 0.000 1.192 88 S CA -0.746 57.463 58.200 0.015 0.000 0.994 88 S CB 1.519 64.726 63.200 0.011 0.000 1.012 88 S HN 0.591 8.901 8.310 -0.000 0.000 0.550 89 D N 0.405 120.813 120.400 0.013 0.000 2.219 89 D HA -0.080 4.560 4.640 0.000 0.000 0.205 89 D C 1.279 177.588 176.300 0.015 0.000 0.970 89 D CA 0.894 54.901 54.000 0.013 0.000 0.851 89 D CB -0.270 40.535 40.800 0.009 0.000 0.943 89 D HN 0.632 9.002 8.370 -0.000 0.000 0.488 90 D N 0.911 121.318 120.400 0.013 0.000 2.084 90 D HA -0.139 4.502 4.640 0.000 0.000 0.194 90 D C 1.307 177.617 176.300 0.017 0.000 0.990 90 D CA 0.809 54.817 54.000 0.012 0.000 0.826 90 D CB 0.121 40.926 40.800 0.008 0.000 0.971 90 D HN 0.022 8.392 8.370 -0.000 0.000 0.453 91 D N 0.329 120.739 120.400 0.018 0.000 2.133 91 D HA -0.154 4.486 4.640 0.000 0.000 0.195 91 D C 2.268 178.592 176.300 0.039 0.000 0.997 91 D CA 0.595 54.610 54.000 0.024 0.000 0.840 91 D CB -0.305 40.510 40.800 0.025 0.000 0.947 91 D HN 0.386 8.756 8.370 -0.000 0.000 0.452 92 I N 1.040 121.632 120.570 0.038 0.000 2.202 92 I HA -0.247 3.923 4.170 0.000 0.000 0.242 92 I C 2.552 178.698 176.117 0.049 0.000 1.091 92 I CA 1.065 62.392 61.300 0.045 0.000 1.368 92 I CB -0.319 37.699 38.000 0.031 0.000 1.058 92 I HN -0.079 8.131 8.210 -0.000 0.000 0.410 93 A N 1.208 124.050 122.820 0.036 0.000 1.917 93 A HA -0.246 4.074 4.320 0.000 0.000 0.219 93 A C 2.073 179.686 177.584 0.048 0.000 1.182 93 A CA 2.225 54.284 52.037 0.037 0.000 0.633 93 A CB -0.738 18.277 19.000 0.026 0.000 0.819 93 A HN 0.443 8.593 8.150 -0.000 0.000 0.448 94 N N 0.072 118.798 118.700 0.043 0.000 2.106 94 N HA -0.064 4.676 4.740 0.000 0.000 0.188 94 N C 1.660 177.216 175.510 0.075 0.000 1.029 94 N CA 1.379 54.454 53.050 0.041 0.000 0.848 94 N CB -0.596 37.900 38.487 0.015 0.000 1.007 94 N HN 0.488 8.868 8.380 -0.000 0.000 0.423 95 L N 0.776 122.057 121.223 0.097 0.000 2.127 95 L HA -0.133 4.207 4.340 0.000 0.000 0.211 95 L C 2.339 179.357 176.870 0.247 0.000 1.089 95 L CA 1.114 56.063 54.840 0.182 0.000 0.757 95 L CB -0.427 41.758 42.059 0.210 0.000 0.899 95 L HN 0.134 8.364 8.230 -0.000 0.000 0.434 96 A N -0.124 122.796 122.820 0.167 0.000 1.898 96 A HA -0.142 4.178 4.320 0.000 0.000 0.216 96 A C 2.555 180.206 177.584 0.111 0.000 1.181 96 A CA 1.579 53.702 52.037 0.143 0.000 0.620 96 A CB -0.712 18.341 19.000 0.088 0.000 0.819 96 A HN 0.384 8.534 8.150 -0.000 0.000 0.442 97 A N -1.162 121.713 122.820 0.091 0.000 1.883 97 A HA -0.136 4.184 4.320 0.000 0.000 0.217 97 A C 2.135 179.766 177.584 0.078 0.000 1.186 97 A CA 1.854 53.934 52.037 0.072 0.000 0.624 97 A CB -0.898 18.140 19.000 0.063 0.000 0.822 97 A HN 0.725 8.875 8.150 -0.000 0.000 0.444 98 Y N -0.702 119.559 120.300 -0.064 0.000 2.036 98 Y HA -0.280 4.270 4.550 0.000 0.000 0.273 98 Y C 2.263 178.071 175.900 -0.152 0.000 1.135 98 Y CA 1.876 59.877 58.100 -0.165 0.000 1.106 98 Y CB -1.135 37.135 38.460 -0.317 0.000 0.976 98 Y HN 0.363 8.643 8.280 -0.000 0.000 0.483 99 Y N 0.629 120.742 120.300 -0.312 0.000 2.165 99 Y HA -0.261 4.290 4.550 0.000 0.000 0.286 99 Y C 3.153 178.915 175.900 -0.230 0.000 1.155 99 Y CA 2.038 59.909 58.100 -0.382 0.000 1.164 99 Y CB -1.308 37.055 38.460 -0.162 0.000 0.978 99 Y HN 0.353 8.633 8.280 -0.000 0.000 0.513 100 S N -0.821 114.898 115.700 0.033 0.000 2.419 100 S HA -0.179 4.291 4.470 0.000 0.000 0.235 100 S C 1.935 176.522 174.600 -0.022 0.000 1.019 100 S CA 1.264 59.475 58.200 0.019 0.000 0.982 100 S CB -0.887 62.338 63.200 0.042 0.000 0.789 100 S HN 0.465 8.775 8.310 -0.000 0.000 0.490 101 S N 0.800 116.465 115.700 -0.060 0.000 2.593 101 S HA 0.354 4.824 4.470 0.000 0.000 0.217 101 S C 0.690 175.247 174.600 -0.072 0.000 0.966 101 S CA -0.633 57.538 58.200 -0.047 0.000 0.914 101 S CB -0.653 62.533 63.200 -0.023 0.000 0.776 101 S HN 0.508 8.818 8.310 -0.000 0.000 0.523 102 L N 0.000 121.149 121.223 -0.123 0.000 0.000 102 L HA 0.000 4.340 4.340 0.000 0.000 0.000 102 L CA 0.000 54.777 54.840 -0.105 0.000 0.000 102 L CB 0.000 41.968 42.059 -0.151 0.000 0.000 102 L HN 0.000 8.230 8.230 -0.000 0.000 0.000