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 1z6h_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 4.348 4.350 -0.003 0.000 0.000 2 T C 0.000 174.697 174.700 -0.005 0.000 0.000 2 T CA 0.000 62.098 62.100 -0.004 0.000 0.000 2 T CB 0.000 68.866 68.868 -0.004 0.000 0.000 3 V N 3.323 123.234 119.914 -0.006 0.000 2.686 3 V HA 0.089 4.204 4.120 -0.008 0.000 0.295 3 V C -1.423 174.664 176.094 -0.010 0.000 1.057 3 V CA -0.174 62.121 62.300 -0.008 0.000 1.012 3 V CB 1.152 32.970 31.823 -0.008 0.000 1.006 3 V HN 0.029 8.109 8.190 -0.006 0.107 0.477 4 S N 3.267 118.960 115.700 -0.012 0.000 2.588 4 S HA 0.327 4.935 4.470 -0.017 -0.149 0.275 4 S C -1.163 173.425 174.600 -0.021 0.000 1.130 4 S CA -1.370 56.820 58.200 -0.016 0.000 0.855 4 S CB 3.535 66.727 63.200 -0.013 0.000 1.116 4 S HN -0.190 8.113 8.310 -0.012 0.000 0.472 5 I N 2.633 123.184 120.570 -0.031 0.000 2.779 5 I HA -0.092 4.058 4.170 -0.033 0.000 0.285 5 I C 0.258 176.354 176.117 -0.035 0.000 1.134 5 I CA 0.981 62.257 61.300 -0.039 0.000 1.398 5 I CB 0.813 38.774 38.000 -0.064 0.000 1.404 5 I HN 0.639 8.829 8.210 -0.033 0.000 0.587 6 Q N 3.428 123.209 119.800 -0.032 0.000 2.164 6 Q HA 0.100 4.428 4.340 -0.021 0.000 0.226 6 Q C -1.051 174.935 176.000 -0.024 0.000 0.813 6 Q CA -0.190 55.599 55.803 -0.023 0.000 0.978 6 Q CB 1.270 30.000 28.738 -0.014 0.000 1.149 6 Q HN 0.507 8.759 8.270 -0.031 0.000 0.489 7 M N -1.580 117.998 119.600 -0.037 0.000 2.520 7 M HA 0.149 4.614 4.480 -0.026 0.000 0.280 7 M C -2.050 174.207 176.300 -0.072 0.000 1.232 7 M CA -1.194 54.085 55.300 -0.036 0.000 0.892 7 M CB 3.186 35.777 32.600 -0.016 0.000 1.728 7 M HN -1.002 7.258 8.290 -0.050 0.000 0.475 8 A N 3.110 125.890 122.820 -0.066 0.000 2.488 8 A HA -0.038 4.289 4.320 -0.199 -0.126 0.249 8 A C -0.765 176.750 177.584 -0.116 0.000 1.083 8 A CA 0.253 52.224 52.037 -0.109 0.000 0.768 8 A CB 0.319 19.305 19.000 -0.022 0.000 1.017 8 A HN 0.304 8.433 8.150 -0.034 0.000 0.496 9 G N 2.601 111.254 108.800 -0.245 0.000 2.356 9 G HA2 0.238 4.176 3.960 -0.036 0.000 0.281 9 G HA3 0.238 4.262 3.960 -0.074 -0.108 0.281 9 G C -3.174 171.602 174.900 -0.206 0.000 1.246 9 G CA 0.553 45.571 45.100 -0.136 0.000 0.889 9 G HN 0.505 8.496 8.290 -0.498 0.000 0.486 10 N N -1.807 116.870 118.700 -0.038 0.000 2.295 10 N HA 0.560 5.446 4.740 -0.004 -0.148 0.293 10 N C -1.941 173.613 175.510 0.072 0.000 1.040 10 N CA -0.224 52.844 53.050 0.031 0.000 0.840 10 N CB 4.630 43.178 38.487 0.101 0.000 1.468 10 N HN 0.583 8.864 8.380 0.013 0.107 0.478 11 L N 5.154 126.412 121.223 0.058 0.000 2.437 11 L HA 0.204 4.688 4.340 0.057 -0.110 0.243 11 L C 0.739 177.684 176.870 0.125 0.000 1.346 11 L CA -1.916 52.959 54.840 0.059 0.000 1.233 11 L CB -1.733 40.328 42.059 0.003 0.000 1.436 11 L HN 0.804 9.058 8.230 0.040 0.000 0.416 12 W N 5.751 127.037 121.300 -0.023 0.000 2.257 12 W HA -0.369 4.288 4.660 -0.004 0.000 0.325 12 W C -0.874 175.627 176.519 -0.031 0.000 1.296 12 W CA 2.253 59.591 57.345 -0.011 0.000 1.297 12 W CB 0.344 29.808 29.460 0.006 0.000 1.131 12 W HN 0.578 8.889 8.180 0.325 0.064 0.492 13 K N -5.766 114.586 120.400 -0.079 0.000 2.512 13 K HA 0.239 4.617 4.320 -0.171 -0.161 0.263 13 K C -2.294 174.043 176.600 -0.437 0.000 0.966 13 K CA -1.201 54.913 56.287 -0.287 0.000 0.851 13 K CB 4.960 37.221 32.500 -0.397 0.000 1.395 13 K HN -0.791 7.399 8.250 -0.072 0.017 0.440 14 V N -0.206 119.353 119.914 -0.591 0.000 2.789 14 V HA 0.362 4.335 4.120 -0.447 -0.121 0.311 14 V C -0.592 175.069 176.094 -0.721 0.000 1.073 14 V CA -1.788 60.201 62.300 -0.518 0.000 0.921 14 V CB 3.134 34.827 31.823 -0.217 0.000 1.009 14 V HN 0.241 8.383 8.190 -0.531 -0.271 0.426 15 H N 4.250 123.288 119.070 -0.053 0.000 3.007 15 H HA 0.338 4.867 4.556 -0.046 0.000 0.251 15 H C -1.003 174.303 175.328 -0.037 0.000 1.188 15 H CA -0.547 55.471 56.048 -0.050 0.000 1.017 15 H CB 0.850 30.572 29.762 -0.068 0.000 1.805 15 H HN 0.873 8.954 8.280 -0.185 0.087 0.659 16 V N -4.515 115.408 119.914 0.014 0.000 3.001 16 V HA 0.343 4.475 4.120 0.020 0.000 0.314 16 V C -2.106 173.983 176.094 -0.008 0.000 1.099 16 V CA -2.378 59.927 62.300 0.008 0.000 0.989 16 V CB 2.377 34.202 31.823 0.003 0.000 1.040 16 V HN -0.539 7.627 8.190 -0.041 0.000 0.434 17 K N 0.079 120.477 120.400 -0.003 0.000 2.512 17 K HA 0.237 4.551 4.320 -0.009 0.000 0.263 17 K C -1.121 175.477 176.600 -0.003 0.000 0.966 17 K CA -1.961 54.323 56.287 -0.005 0.000 0.851 17 K CB 3.562 36.061 32.500 -0.002 0.000 1.395 17 K HN -0.060 8.190 8.250 0.001 0.000 0.440 18 A N 0.529 123.347 122.820 -0.003 0.000 2.546 18 A HA -0.252 4.067 4.320 -0.002 0.000 0.243 18 A C 1.241 178.824 177.584 -0.001 0.000 1.063 18 A CA 1.826 53.861 52.037 -0.002 0.000 0.757 18 A CB -0.730 18.269 19.000 -0.002 0.000 0.991 18 A HN 0.410 8.557 8.150 -0.004 0.000 0.503 19 G N 3.474 112.273 108.800 -0.001 0.000 2.179 19 G HA2 -0.498 3.461 3.960 -0.001 0.000 0.260 19 G HA3 -0.498 3.462 3.960 -0.000 0.000 0.260 19 G C -0.422 174.478 174.900 -0.000 0.000 0.977 19 G CA -0.050 45.049 45.100 -0.001 0.000 0.641 19 G HN 0.519 8.701 8.290 -0.001 0.107 0.533 20 D N 0.870 121.270 120.400 0.000 0.000 2.398 20 D HA 0.056 4.697 4.640 0.001 0.000 0.247 20 D C -1.918 174.382 176.300 0.000 0.000 1.227 20 D CA -0.197 53.803 54.000 0.001 0.000 0.980 20 D CB 1.739 42.541 40.800 0.004 0.000 1.106 20 D HN -0.579 7.723 8.370 0.000 0.069 0.493 21 Q N -0.805 118.995 119.800 0.000 0.000 2.337 21 Q HA 0.531 5.018 4.340 -0.002 -0.148 0.266 21 Q C -0.935 175.064 176.000 -0.002 0.000 1.023 21 Q CA -1.282 54.521 55.803 -0.001 0.000 0.829 21 Q CB 2.802 31.539 28.738 -0.003 0.000 1.306 21 Q HN 0.091 8.361 8.270 0.001 0.000 0.449 22 I N -0.305 120.263 120.570 -0.003 0.000 3.145 22 I HA 0.619 4.786 4.170 -0.005 0.000 0.313 22 I C -2.261 173.853 176.117 -0.006 0.000 1.122 22 I CA -1.871 59.426 61.300 -0.004 0.000 0.987 22 I CB 4.016 42.015 38.000 -0.002 0.000 1.236 22 I HN 0.708 8.917 8.210 -0.003 0.000 0.453 23 E N 0.577 120.772 120.200 -0.008 0.000 2.331 23 E HA 0.283 4.628 4.350 -0.008 0.000 0.275 23 E C -1.802 174.791 176.600 -0.011 0.000 0.895 23 E CA -1.937 54.458 56.400 -0.009 0.000 0.753 23 E CB 3.893 33.586 29.700 -0.011 0.000 1.216 23 E HN 0.138 8.492 8.360 -0.009 0.000 0.434 24 K N 6.467 126.861 120.400 -0.010 0.000 2.466 24 K HA -0.608 3.873 4.320 -0.009 -0.166 0.278 24 K C 0.934 177.527 176.600 -0.012 0.000 1.048 24 K CA 1.922 58.204 56.287 -0.010 0.000 1.088 24 K CB -0.398 32.097 32.500 -0.008 0.000 0.884 24 K HN 0.334 8.579 8.250 -0.009 0.000 0.478 25 G N 6.142 114.934 108.800 -0.014 0.000 2.175 25 G HA2 -0.488 3.462 3.960 -0.017 0.000 0.244 25 G HA3 -0.488 3.462 3.960 -0.017 0.000 0.244 25 G C -0.797 174.089 174.900 -0.024 0.000 0.982 25 G CA -0.278 44.811 45.100 -0.018 0.000 0.641 25 G HN 0.693 8.866 8.290 -0.012 0.109 0.527 26 Q N 1.252 121.038 119.800 -0.023 0.000 2.327 26 Q HA 0.079 4.395 4.340 -0.039 0.000 0.254 26 Q C -0.250 175.731 176.000 -0.031 0.000 0.952 26 Q CA -0.724 55.061 55.803 -0.031 0.000 0.884 26 Q CB 1.724 30.447 28.738 -0.025 0.000 1.224 26 Q HN -0.225 7.983 8.270 -0.018 0.052 0.422 27 E N 6.072 126.241 120.200 -0.053 0.000 2.299 27 E HA -0.131 4.323 4.350 -0.034 -0.125 0.272 27 E C -0.222 176.384 176.600 0.011 0.000 1.043 27 E CA 0.916 57.285 56.400 -0.053 0.000 0.895 27 E CB -0.079 29.535 29.700 -0.143 0.000 1.011 27 E HN 0.407 8.723 8.360 -0.073 0.000 0.432 28 V N 0.729 120.677 119.914 0.057 0.000 3.455 28 V HA 0.307 4.489 4.120 0.104 0.000 0.250 28 V C -1.684 174.468 176.094 0.098 0.000 1.230 28 V CA -0.556 61.792 62.300 0.080 0.000 1.105 28 V CB 2.008 33.846 31.823 0.025 0.000 0.850 28 V HN 0.853 9.062 8.190 0.032 0.000 0.461 29 A N -1.921 120.957 122.820 0.097 0.000 2.557 29 A HA 0.572 4.923 4.320 -0.101 -0.092 0.292 29 A C -2.743 174.847 177.584 0.011 0.000 1.139 29 A CA -0.803 51.238 52.037 0.007 0.000 0.665 29 A CB 3.214 22.182 19.000 -0.053 0.000 1.285 29 A HN -0.201 7.995 8.150 0.076 0.000 0.433 30 I N -3.026 117.498 120.570 -0.077 0.000 2.686 30 I HA 0.449 4.696 4.170 -0.070 -0.119 0.295 30 I C -1.287 174.840 176.117 0.018 0.000 1.114 30 I CA -1.146 60.086 61.300 -0.113 0.000 1.038 30 I CB 4.376 42.118 38.000 -0.430 0.000 1.238 30 I HN 0.339 8.478 8.210 -0.118 0.000 0.420 31 L N 4.230 125.512 121.223 0.099 0.000 2.289 31 L HA 0.489 5.104 4.340 0.159 -0.180 0.285 31 L C -0.638 176.464 176.870 0.386 0.000 1.049 31 L CA -1.393 53.553 54.840 0.177 0.000 0.804 31 L CB 1.690 43.801 42.059 0.086 0.000 1.195 31 L HN 0.806 9.077 8.230 0.069 0.000 0.428 32 E N 4.608 125.049 120.200 0.402 0.000 2.354 32 E HA 0.338 5.004 4.350 0.205 -0.193 0.269 32 E C -0.975 175.682 176.600 0.096 0.000 1.036 32 E CA -0.756 55.760 56.400 0.195 0.000 0.876 32 E CB 1.857 31.560 29.700 0.005 0.000 1.009 32 E HN 0.656 9.191 8.360 0.292 0.000 0.416 33 S N 6.843 122.577 115.700 0.057 0.000 2.279 33 S HA 0.325 4.810 4.470 0.025 0.000 0.176 33 S C -0.518 174.094 174.600 0.021 0.000 1.554 33 S CA -0.383 57.837 58.200 0.033 0.000 1.242 33 S CB 0.458 63.678 63.200 0.033 0.000 1.163 33 S HN 0.656 8.894 8.310 0.055 0.105 0.449 34 M N 3.415 123.026 119.600 0.018 0.000 2.302 34 M HA -0.449 4.037 4.480 0.010 0.000 0.200 34 M C -1.197 175.096 176.300 -0.011 0.000 0.366 34 M CA 1.448 56.755 55.300 0.011 0.000 0.440 34 M CB -2.215 30.402 32.600 0.028 0.000 1.475 34 M HN 0.530 9.185 8.290 0.026 -0.349 0.905 35 K N -9.088 111.289 120.400 -0.038 0.000 3.464 35 K HA -0.304 3.948 4.320 -0.113 0.000 0.286 35 K C -0.817 175.759 176.600 -0.039 0.000 1.352 35 K CA 0.853 57.102 56.287 -0.063 0.000 0.928 35 K CB -1.357 31.111 32.500 -0.054 0.000 1.424 35 K HN 0.320 8.530 8.250 -0.046 0.012 0.484 36 M N -0.576 119.022 119.600 -0.004 0.000 2.494 36 M HA 0.180 4.676 4.480 0.027 0.000 0.300 36 M C -1.359 174.990 176.300 0.082 0.000 1.189 36 M CA 0.058 55.377 55.300 0.031 0.000 0.982 36 M CB 2.751 35.372 32.600 0.034 0.000 1.534 36 M HN -0.478 7.619 8.290 0.001 0.194 0.488 37 E N 0.385 120.665 120.200 0.134 0.000 2.241 37 E HA 0.896 5.664 4.350 0.382 -0.189 0.263 37 E C -1.135 175.569 176.600 0.173 0.000 0.882 37 E CA -1.375 55.184 56.400 0.266 0.000 0.769 37 E CB 2.216 32.132 29.700 0.360 0.000 1.185 37 E HN 0.193 8.613 8.360 0.100 0.000 0.415 38 I N 2.707 123.371 120.570 0.157 0.000 2.497 38 I HA 0.352 4.558 4.170 0.059 0.000 0.284 38 I C -2.503 173.634 176.117 0.034 0.000 1.060 38 I CA -2.926 58.418 61.300 0.073 0.000 1.071 38 I CB 2.711 40.743 38.000 0.053 0.000 1.216 38 I HN 0.504 8.845 8.210 0.219 0.000 0.442 39 P HA -0.000 4.377 4.420 -0.071 0.000 0.266 39 P C -1.394 175.894 177.300 -0.019 0.000 1.195 39 P CA -0.142 62.935 63.100 -0.038 0.000 0.768 39 P CB 0.298 31.971 31.700 -0.046 0.000 0.838 40 I N 5.197 125.756 120.570 -0.019 0.000 2.410 40 I HA 0.247 4.410 4.170 -0.011 0.000 0.286 40 I C -1.458 174.655 176.117 -0.008 0.000 1.009 40 I CA -2.072 59.222 61.300 -0.011 0.000 1.111 40 I CB 0.584 38.578 38.000 -0.010 0.000 1.262 40 I HN 0.703 8.898 8.210 -0.024 0.000 0.443 41 V N 2.629 122.536 119.914 -0.012 0.000 2.815 41 V HA 0.663 4.922 4.120 -0.012 -0.146 0.314 41 V C -0.678 175.411 176.094 -0.010 0.000 1.064 41 V CA -3.708 58.584 62.300 -0.013 0.000 0.952 41 V CB 2.464 34.275 31.823 -0.020 0.000 1.020 41 V HN 0.064 8.247 8.190 -0.012 0.000 0.439 42 A N 2.144 124.959 122.820 -0.009 0.000 2.522 42 A HA -0.115 4.202 4.320 -0.006 0.000 0.256 42 A C 0.107 177.686 177.584 -0.008 0.000 1.086 42 A CA 0.692 52.725 52.037 -0.007 0.000 0.763 42 A CB 0.371 19.367 19.000 -0.007 0.000 1.024 42 A HN 0.507 8.546 8.150 -0.010 0.105 0.502 43 D N 1.801 122.196 120.400 -0.007 0.000 2.218 43 D HA -0.285 4.351 4.640 -0.007 0.000 0.204 43 D C -1.583 174.714 176.300 -0.006 0.000 0.976 43 D CA 2.382 56.377 54.000 -0.007 0.000 0.853 43 D CB 0.554 41.350 40.800 -0.007 0.000 0.939 43 D HN 0.622 8.988 8.370 -0.007 0.000 0.481 44 R N -5.338 115.158 120.500 -0.006 0.000 2.663 44 R HA 0.075 4.411 4.340 -0.006 0.000 0.267 44 R C -2.573 173.724 176.300 -0.006 0.000 1.038 44 R CA -1.211 54.885 56.100 -0.006 0.000 0.886 44 R CB 1.992 32.289 30.300 -0.005 0.000 1.249 44 R HN -0.717 7.517 8.270 -0.006 0.032 0.463 45 S N 0.956 116.652 115.700 -0.006 0.000 2.584 45 S HA 0.035 4.609 4.470 -0.006 -0.107 0.270 45 S C -0.722 173.875 174.600 -0.004 0.000 1.346 45 S CA 0.620 58.816 58.200 -0.005 0.000 1.018 45 S CB 0.232 63.429 63.200 -0.006 0.000 0.899 45 S HN 0.087 8.394 8.310 -0.006 0.000 0.542 46 G N -1.070 107.728 108.800 -0.004 0.000 2.320 46 G HA2 -0.076 3.882 3.960 -0.003 0.000 0.297 46 G HA3 -0.076 4.031 3.960 -0.003 -0.149 0.297 46 G C -3.083 171.816 174.900 -0.003 0.000 1.344 46 G CA -0.408 44.691 45.100 -0.003 0.000 0.851 46 G HN 0.108 8.294 8.290 -0.004 0.101 0.567 47 I N 0.276 120.844 120.570 -0.002 0.000 2.395 47 I HA 0.238 4.568 4.170 -0.002 -0.161 0.289 47 I C 0.408 176.524 176.117 -0.002 0.000 1.023 47 I CA -1.721 59.578 61.300 -0.002 0.000 1.350 47 I CB 0.476 38.475 38.000 -0.002 0.000 1.409 47 I HN 0.144 8.353 8.210 -0.002 0.000 0.507 48 V N 7.917 127.830 119.914 -0.002 0.000 2.521 48 V HA -0.287 3.832 4.120 -0.002 0.000 0.286 48 V C -0.032 176.061 176.094 -0.002 0.000 1.034 48 V CA 1.563 63.862 62.300 -0.002 0.000 1.045 48 V CB -0.227 31.595 31.823 -0.002 0.000 0.974 48 V HN 0.831 8.910 8.190 -0.001 0.110 0.480 49 K N 9.693 130.091 120.400 -0.002 0.000 2.099 49 K HA -0.022 4.297 4.320 -0.001 0.000 0.203 49 K C -0.163 176.436 176.600 -0.002 0.000 1.047 49 K CA 1.215 57.501 56.287 -0.002 0.000 0.963 49 K CB 1.598 34.098 32.500 -0.001 0.000 0.759 49 K HN 0.874 9.004 8.250 -0.002 0.119 0.451 50 E N -2.912 117.287 120.200 -0.002 0.000 2.352 50 E HA 0.210 4.559 4.350 -0.002 0.000 0.280 50 E C -2.355 174.242 176.600 -0.004 0.000 0.930 50 E CA -1.161 55.237 56.400 -0.003 0.000 0.765 50 E CB 4.757 34.456 29.700 -0.001 0.000 1.219 50 E HN -0.390 7.865 8.360 -0.003 0.104 0.434 51 V N 4.928 124.838 119.914 -0.006 0.000 2.370 51 V HA 0.151 4.370 4.120 -0.010 -0.104 0.279 51 V C -0.108 175.982 176.094 -0.006 0.000 1.029 51 V CA -0.229 62.065 62.300 -0.009 0.000 0.870 51 V CB 1.099 32.914 31.823 -0.014 0.000 0.984 51 V HN 0.533 8.720 8.190 -0.005 0.000 0.451 52 K N 4.702 125.098 120.400 -0.006 0.000 2.404 52 K HA 0.116 4.437 4.320 0.001 0.000 0.194 52 K C -0.038 176.562 176.600 0.001 0.000 1.023 52 K CA -0.737 55.549 56.287 -0.002 0.000 1.094 52 K CB 0.139 32.638 32.500 -0.002 0.000 0.841 52 K HN 0.551 8.677 8.250 -0.009 0.119 0.523 53 K N -2.355 118.043 120.400 -0.004 0.000 2.318 53 K HA 0.237 4.562 4.320 0.009 0.000 0.265 53 K C -2.311 174.285 176.600 -0.007 0.000 1.055 53 K CA -1.899 54.388 56.287 -0.001 0.000 0.896 53 K CB 3.193 35.688 32.500 -0.008 0.000 1.479 53 K HN -0.525 7.644 8.250 -0.009 0.075 0.449 54 K N -2.261 118.137 120.400 -0.003 0.000 2.480 54 K HA 0.222 4.528 4.320 -0.024 0.000 0.258 54 K C -1.178 175.415 176.600 -0.011 0.000 0.990 54 K CA -1.845 54.436 56.287 -0.010 0.000 0.857 54 K CB 2.196 34.696 32.500 0.001 0.000 1.384 54 K HN -0.201 8.054 8.250 0.007 0.000 0.446 55 E N 2.930 123.114 120.200 -0.027 0.000 2.606 55 E HA -0.470 4.035 4.350 -0.027 -0.171 0.248 55 E C 0.815 177.432 176.600 0.028 0.000 1.005 55 E CA 1.559 57.950 56.400 -0.016 0.000 0.946 55 E CB -0.765 28.911 29.700 -0.039 0.000 0.928 55 E HN 0.265 8.602 8.360 -0.039 0.000 0.494 56 G N 6.448 115.283 108.800 0.058 0.000 2.176 56 G HA2 -0.515 3.505 3.960 0.100 0.000 0.232 56 G HA3 -0.515 3.485 3.960 0.067 0.000 0.232 56 G C -0.241 174.707 174.900 0.080 0.000 0.986 56 G CA -0.379 44.767 45.100 0.077 0.000 0.643 56 G HN 0.743 8.953 8.290 0.062 0.118 0.522 57 D N 1.330 121.770 120.400 0.067 0.000 2.368 57 D HA 0.025 4.727 4.640 0.103 0.000 0.240 57 D C -0.956 175.420 176.300 0.127 0.000 1.169 57 D CA -0.328 53.726 54.000 0.090 0.000 0.906 57 D CB 1.200 42.036 40.800 0.060 0.000 1.187 57 D HN -0.367 7.979 8.370 0.046 0.051 0.435 58 F N 1.474 121.434 119.950 0.017 0.000 2.429 58 F HA 0.173 4.714 4.527 0.022 0.000 0.348 58 F C -1.323 174.487 175.800 0.017 0.000 1.109 58 F CA 0.591 58.602 58.000 0.017 0.000 1.232 58 F CB 1.542 40.549 39.000 0.012 0.000 1.157 58 F HN 0.097 8.559 8.300 0.269 0.000 0.564 59 V N -2.429 116.993 119.914 -0.820 0.000 3.188 59 V HA 0.546 4.663 4.120 -0.313 -0.185 0.305 59 V C -2.799 172.894 176.094 -0.669 0.000 1.232 59 V CA -2.539 59.454 62.300 -0.512 0.000 1.043 59 V CB 3.621 35.301 31.823 -0.239 0.000 1.068 59 V HN 0.455 7.883 8.190 -1.270 0.000 0.439 60 N N 0.247 118.748 118.700 -0.331 0.000 2.732 60 N HA 0.191 4.890 4.740 -0.253 -0.110 0.259 60 N C -1.324 174.122 175.510 -0.107 0.000 1.402 60 N CA -0.809 52.109 53.050 -0.221 0.000 0.829 60 N CB 3.245 41.652 38.487 -0.134 0.000 1.495 60 N HN 0.059 8.313 8.380 -0.210 0.000 0.511 61 E N 1.445 121.606 120.200 -0.065 0.000 2.498 61 E HA -0.458 3.947 4.350 -0.039 -0.079 0.252 61 E C 0.838 177.423 176.600 -0.024 0.000 1.025 61 E CA 2.064 58.443 56.400 -0.036 0.000 0.938 61 E CB -0.500 29.189 29.700 -0.020 0.000 0.947 61 E HN 0.435 8.759 8.360 -0.060 0.000 0.478 62 G N 7.547 116.334 108.800 -0.023 0.000 2.179 62 G HA2 -0.527 3.426 3.960 -0.012 0.000 0.260 62 G HA3 -0.527 3.429 3.960 -0.008 0.000 0.260 62 G C -0.646 174.246 174.900 -0.014 0.000 0.977 62 G CA -0.182 44.910 45.100 -0.014 0.000 0.641 62 G HN 0.705 8.873 8.290 -0.027 0.105 0.533 63 D N 1.401 121.786 120.400 -0.025 0.000 2.345 63 D HA 0.136 4.772 4.640 -0.006 0.000 0.247 63 D C -0.099 176.189 176.300 -0.021 0.000 1.108 63 D CA -0.194 53.793 54.000 -0.021 0.000 0.894 63 D CB 1.562 42.337 40.800 -0.042 0.000 1.203 63 D HN -0.236 7.968 8.370 -0.040 0.142 0.430 64 V N -1.543 118.364 119.914 -0.010 0.000 2.963 64 V HA -0.078 4.036 4.120 -0.010 0.000 0.306 64 V C -1.136 174.950 176.094 -0.014 0.000 1.077 64 V CA 0.521 62.816 62.300 -0.009 0.000 1.124 64 V CB 0.761 32.582 31.823 -0.002 0.000 0.987 64 V HN -0.002 8.186 8.190 -0.003 0.000 0.487 65 L N 3.042 124.256 121.223 -0.014 0.000 2.678 65 L HA 0.473 4.801 4.340 -0.019 0.000 0.211 65 L C -1.643 175.220 176.870 -0.013 0.000 1.043 65 L CA 0.618 55.448 54.840 -0.017 0.000 0.881 65 L CB 3.611 45.658 42.059 -0.020 0.000 1.361 65 L HN 0.384 8.607 8.230 -0.012 0.000 0.484 66 L N -2.815 118.402 121.223 -0.010 0.000 2.506 66 L HA 0.563 5.040 4.340 -0.008 -0.141 0.257 66 L C -2.567 174.300 176.870 -0.006 0.000 0.964 66 L CA -0.670 54.165 54.840 -0.008 0.000 0.836 66 L CB 4.570 46.625 42.059 -0.008 0.000 1.384 66 L HN -0.103 8.121 8.230 -0.009 0.000 0.410 67 E N 2.756 122.953 120.200 -0.004 0.000 2.256 67 E HA 0.517 4.865 4.350 -0.003 0.000 0.268 67 E C -2.166 174.433 176.600 -0.003 0.000 0.877 67 E CA -1.761 54.638 56.400 -0.003 0.000 0.757 67 E CB 3.883 33.582 29.700 -0.002 0.000 1.183 67 E HN 0.602 8.960 8.360 -0.005 0.000 0.418 68 L N 5.680 126.901 121.223 -0.002 0.000 2.365 68 L HA 0.597 5.131 4.340 -0.002 -0.195 0.273 68 L C 0.649 177.518 176.870 -0.002 0.000 1.000 68 L CA -1.428 53.410 54.840 -0.002 0.000 0.819 68 L CB 2.834 44.892 42.059 -0.003 0.000 1.284 68 L HN 0.232 8.461 8.230 -0.002 0.000 0.418 69 S N 5.332 121.031 115.700 -0.002 0.000 2.368 69 S HA -0.328 4.141 4.470 -0.001 0.000 0.225 69 S C 1.685 176.284 174.600 -0.001 0.000 1.030 69 S CA 3.959 62.158 58.200 -0.001 0.000 0.999 69 S CB -0.038 63.161 63.200 -0.001 0.000 0.844 69 S HN 0.719 9.028 8.310 -0.002 0.000 0.459 70 N N -0.465 118.234 118.700 -0.002 0.000 2.573 70 N HA -0.183 4.556 4.740 -0.002 0.000 0.187 70 N C 0.568 176.077 175.510 -0.002 0.000 1.107 70 N CA 2.033 55.082 53.050 -0.002 0.000 0.918 70 N CB -0.754 37.732 38.487 -0.002 0.000 0.966 70 N HN 0.207 8.586 8.380 -0.002 0.000 0.448 71 S N -2.401 113.298 115.700 -0.002 0.000 2.666 71 S HA 0.205 4.674 4.470 -0.002 0.000 0.239 71 S C -0.679 173.920 174.600 -0.001 0.000 1.031 71 S CA 0.322 58.520 58.200 -0.002 0.000 1.015 71 S CB 2.132 65.331 63.200 -0.002 0.000 0.981 71 S HN -0.279 7.830 8.310 -0.002 0.201 0.547 72 T N 1.885 116.439 114.554 -0.001 0.000 3.516 72 T HA 0.172 4.521 4.350 -0.001 0.000 0.300 72 T C -0.746 173.954 174.700 -0.001 0.000 0.995 72 T CA -0.453 61.647 62.100 -0.001 0.000 0.982 72 T CB 0.561 69.428 68.868 -0.001 0.000 1.199 72 T HN -0.473 7.647 8.240 -0.001 0.118 0.481 73 Q N 0.000 119.800 119.800 -0.001 0.000 2.315 73 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 73 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 73 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 73 Q HN 0.000 8.270 8.270 -0.001 0.000 0.481