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 2kug_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD DATA SEQUENCE MINEVDADGN GTIDFPEFLT MMARKM 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 A HA 0.000 4.316 4.320 -0.007 0.000 0.000 1 A C 0.000 177.583 177.584 -0.002 0.000 0.000 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.000 1 A CB 0.000 18.991 19.000 -0.015 0.000 0.000 2 D N 2.842 123.244 120.400 0.004 0.000 2.255 2 D HA -0.064 4.579 4.640 0.005 0.000 0.224 2 D C 1.143 177.449 176.300 0.010 0.000 0.997 2 D CA 0.867 54.872 54.000 0.008 0.000 0.906 2 D CB 0.452 41.260 40.800 0.015 0.000 1.047 2 D HN 0.609 8.983 8.370 0.007 0.000 0.458 3 Q N -0.956 118.856 119.800 0.020 0.000 1.969 3 Q HA -0.080 4.280 4.340 0.033 0.000 0.198 3 Q C 0.313 176.315 176.000 0.002 0.000 0.978 3 Q CA 0.848 56.670 55.803 0.031 0.000 0.830 3 Q CB 0.823 29.611 28.738 0.083 0.000 0.896 3 Q HN -0.079 8.206 8.270 0.024 0.000 0.431 4 L N -5.274 115.928 121.223 -0.034 0.000 2.656 4 L HA 0.309 4.627 4.340 -0.038 0.000 0.252 4 L C -1.545 175.285 176.870 -0.067 0.000 1.129 4 L CA -1.278 53.524 54.840 -0.063 0.000 0.962 4 L CB 2.283 44.270 42.059 -0.119 0.000 1.565 4 L HN -0.552 7.658 8.230 -0.033 0.000 0.389 5 T N -1.481 113.031 114.554 -0.070 0.000 2.855 5 T HA -0.127 4.199 4.350 -0.040 0.000 0.322 5 T C 1.305 175.960 174.700 -0.075 0.000 1.088 5 T CA 0.551 62.617 62.100 -0.058 0.000 1.104 5 T CB 0.931 69.769 68.868 -0.049 0.000 0.996 5 T HN -0.181 8.016 8.240 -0.073 0.000 0.549 6 E N 2.563 122.734 120.200 -0.050 0.000 2.233 6 E HA -0.418 3.907 4.350 -0.041 0.000 0.199 6 E C 1.813 178.372 176.600 -0.069 0.000 1.004 6 E CA 3.909 60.281 56.400 -0.047 0.000 0.819 6 E CB -0.136 29.548 29.700 -0.027 0.000 0.738 6 E HN 0.579 8.917 8.360 -0.036 0.000 0.478 7 E N -1.813 118.343 120.200 -0.074 0.000 2.021 7 E HA -0.380 3.932 4.350 -0.063 0.000 0.200 7 E C 2.606 179.120 176.600 -0.143 0.000 1.015 7 E CA 3.063 59.413 56.400 -0.083 0.000 0.824 7 E CB -0.915 28.744 29.700 -0.067 0.000 0.762 7 E HN -0.663 7.634 8.360 -0.063 0.025 0.454 8 Q N 0.050 119.722 119.800 -0.213 0.000 2.096 8 Q HA -0.179 4.210 4.340 -0.356 -0.263 0.204 8 Q C 2.953 178.551 176.000 -0.670 0.000 0.982 8 Q CA 2.594 58.137 55.803 -0.434 0.000 0.850 8 Q CB -0.381 28.072 28.738 -0.475 0.000 0.901 8 Q HN -0.697 7.473 8.270 -0.167 0.000 0.422 9 I N -0.406 119.923 120.570 -0.401 0.000 2.151 9 I HA -0.631 3.420 4.170 -0.199 0.000 0.243 9 I C 1.730 177.833 176.117 -0.023 0.000 1.080 9 I CA 3.679 64.874 61.300 -0.174 0.000 1.339 9 I CB -0.451 37.536 38.000 -0.022 0.000 1.039 9 I HN -0.256 7.786 8.210 -0.279 0.000 0.409 10 A N -0.229 122.557 122.820 -0.057 0.000 1.883 10 A HA -0.455 3.850 4.320 -0.024 0.000 0.217 10 A C 1.992 179.578 177.584 0.003 0.000 1.186 10 A CA 3.410 55.431 52.037 -0.028 0.000 0.624 10 A CB -0.932 18.045 19.000 -0.040 0.000 0.822 10 A HN 0.475 8.383 8.150 -0.093 0.187 0.444 11 E N -0.731 119.463 120.200 -0.010 0.000 2.118 11 E HA -0.347 4.031 4.350 0.047 0.000 0.195 11 E C 2.503 179.273 176.600 0.282 0.000 0.992 11 E CA 3.415 59.862 56.400 0.078 0.000 0.804 11 E CB -0.424 29.316 29.700 0.067 0.000 0.741 11 E HN 0.170 8.487 8.360 -0.073 0.000 0.458 12 F N -1.133 118.900 119.950 0.137 0.000 2.216 12 F HA -0.251 4.485 4.527 0.348 0.000 0.300 12 F C 2.222 178.111 175.800 0.148 0.000 1.085 12 F CA 0.659 58.839 58.000 0.299 0.000 1.326 12 F CB -1.012 38.280 39.000 0.487 0.000 1.027 12 F HN 0.251 8.422 8.300 0.126 0.205 0.497 13 K N 0.038 120.544 120.400 0.176 0.000 2.057 13 K HA -0.362 3.788 4.320 -0.283 0.000 0.207 13 K C 2.218 178.774 176.600 -0.074 0.000 1.049 13 K CA 3.311 59.530 56.287 -0.113 0.000 0.931 13 K CB -0.397 31.972 32.500 -0.218 0.000 0.714 13 K HN -0.183 8.033 8.250 0.182 0.143 0.440 14 E N -1.466 118.707 120.200 -0.045 0.000 2.110 14 E HA -0.283 4.001 4.350 -0.110 0.000 0.193 14 E C 2.357 178.823 176.600 -0.223 0.000 0.988 14 E CA 2.576 58.917 56.400 -0.099 0.000 0.804 14 E CB -0.530 29.136 29.700 -0.058 0.000 0.745 14 E HN -0.089 8.197 8.360 0.005 0.077 0.458 15 A N -0.567 122.101 122.820 -0.253 0.000 1.933 15 A HA -0.222 3.689 4.320 -0.680 0.000 0.218 15 A C 2.129 178.893 177.584 -1.366 0.000 1.175 15 A CA 2.835 54.445 52.037 -0.712 0.000 0.628 15 A CB -0.824 17.921 19.000 -0.425 0.000 0.814 15 A HN 0.475 8.398 8.150 -0.056 0.194 0.444 16 F N -0.439 118.988 119.950 -0.872 0.000 2.095 16 F HA -0.405 3.700 4.527 -0.704 0.000 0.298 16 F C 1.394 176.943 175.800 -0.420 0.000 1.104 16 F CA 2.293 59.914 58.000 -0.632 0.000 1.232 16 F CB 0.004 38.803 39.000 -0.334 0.000 0.987 16 F HN -0.199 7.835 8.300 -0.262 0.110 0.475 17 S N -0.671 114.791 115.700 -0.396 0.000 2.359 17 S HA -0.397 3.845 4.470 -0.380 0.000 0.224 17 S C 1.848 176.242 174.600 -0.344 0.000 1.035 17 S CA 3.420 61.411 58.200 -0.349 0.000 1.018 17 S CB -0.178 62.901 63.200 -0.200 0.000 0.876 17 S HN -0.452 7.635 8.310 -0.244 0.076 0.448 18 L N -1.944 119.041 121.223 -0.397 0.000 2.187 18 L HA -0.313 3.930 4.340 -0.162 0.000 0.213 18 L C 1.625 178.443 176.870 -0.085 0.000 1.100 18 L CA 2.730 57.407 54.840 -0.272 0.000 0.765 18 L CB -0.062 41.811 42.059 -0.310 0.000 0.904 18 L HN -0.345 7.534 8.230 -0.473 0.068 0.437 19 F N -3.445 116.351 119.950 -0.256 0.000 2.094 19 F HA -0.138 4.288 4.527 -0.170 0.000 0.291 19 F C 1.304 176.931 175.800 -0.288 0.000 1.109 19 F CA -0.781 57.062 58.000 -0.262 0.000 1.221 19 F CB 0.071 38.889 39.000 -0.303 0.000 1.014 19 F HN -0.777 6.987 8.300 -0.621 0.163 0.473 20 D N -1.440 118.797 120.400 -0.272 0.000 2.631 20 D HA 0.121 4.658 4.640 -0.171 0.000 0.227 20 D C 0.122 176.292 176.300 -0.217 0.000 1.146 20 D CA -1.499 52.325 54.000 -0.294 0.000 1.009 20 D CB -1.142 39.357 40.800 -0.502 0.000 1.057 20 D HN -0.254 7.806 8.370 -0.516 0.000 0.509 21 K N 3.209 123.533 120.400 -0.125 0.000 2.280 21 K HA -0.169 4.087 4.320 -0.107 0.000 0.202 21 K C 0.360 176.915 176.600 -0.075 0.000 1.047 21 K CA 1.854 58.087 56.287 -0.091 0.000 0.942 21 K CB -0.505 31.963 32.500 -0.053 0.000 0.739 21 K HN -0.410 7.708 8.250 -0.098 0.073 0.457 22 D N -2.565 117.792 120.400 -0.072 0.000 2.305 22 D HA -0.075 4.540 4.640 -0.043 0.000 0.206 22 D C 0.628 176.895 176.300 -0.055 0.000 0.974 22 D CA -0.100 53.869 54.000 -0.052 0.000 0.871 22 D CB -0.330 40.447 40.800 -0.038 0.000 0.947 22 D HN -0.573 7.709 8.370 -0.081 0.039 0.516 23 G N -1.027 107.722 108.800 -0.084 0.000 2.221 23 G HA2 -0.362 3.594 3.960 -0.111 0.000 0.265 23 G HA3 -0.362 3.565 3.960 -0.056 0.000 0.265 23 G C 0.613 175.495 174.900 -0.030 0.000 1.041 23 G CA 1.031 46.088 45.100 -0.072 0.000 0.807 23 G HN -0.219 8.099 8.290 -0.111 -0.094 0.502 24 D N 0.537 120.921 120.400 -0.027 0.000 2.363 24 D HA -0.167 4.477 4.640 0.007 0.000 0.226 24 D C 1.732 178.054 176.300 0.036 0.000 1.020 24 D CA -0.698 53.304 54.000 0.004 0.000 0.892 24 D CB -0.168 40.633 40.800 0.001 0.000 0.900 24 D HN -0.173 8.735 8.370 -0.049 -0.567 0.531 25 G N 0.640 109.473 108.800 0.055 0.000 2.153 25 G HA2 -0.397 3.698 3.960 0.225 0.000 0.252 25 G HA3 -0.397 3.642 3.960 0.132 0.000 0.252 25 G C -0.965 174.040 174.900 0.175 0.000 0.994 25 G CA 0.516 45.703 45.100 0.146 0.000 0.698 25 G HN 0.407 9.007 8.290 0.006 -0.306 0.521 26 T N -3.340 111.278 114.554 0.107 0.000 3.293 26 T HA 0.195 4.644 4.350 0.166 0.000 0.320 26 T C -1.138 173.598 174.700 0.061 0.000 0.995 26 T CA -1.051 61.113 62.100 0.106 0.000 1.041 26 T CB 2.177 71.086 68.868 0.070 0.000 1.058 26 T HN -0.201 8.520 8.240 0.041 -0.456 0.453 27 I N 8.648 129.281 120.570 0.105 0.000 2.379 27 I HA 0.212 4.610 4.170 0.000 -0.228 0.290 27 I C 0.730 176.865 176.117 0.030 0.000 1.063 27 I CA -0.203 61.127 61.300 0.051 0.000 1.351 27 I CB 0.196 38.254 38.000 0.097 0.000 1.410 27 I HN 0.826 9.146 8.210 0.183 0.000 0.505 28 T N 5.318 119.873 114.554 0.001 0.000 2.824 28 T HA 0.323 4.679 4.350 0.009 0.000 0.277 28 T C 1.613 176.302 174.700 -0.017 0.000 0.975 28 T CA -1.463 60.636 62.100 -0.002 0.000 0.966 28 T CB 2.416 71.281 68.868 -0.005 0.000 1.054 28 T HN 0.152 8.673 8.240 -0.008 -0.286 0.533 29 T N -0.566 113.980 114.554 -0.014 0.000 2.746 29 T HA -0.370 3.963 4.350 -0.028 0.000 0.267 29 T C 1.721 176.402 174.700 -0.032 0.000 1.039 29 T CA 4.081 66.168 62.100 -0.023 0.000 1.142 29 T CB -0.216 68.643 68.868 -0.015 0.000 0.866 29 T HN 0.637 8.873 8.240 -0.006 0.000 0.444 30 K N 2.527 122.913 120.400 -0.024 0.000 2.057 30 K HA -0.290 4.015 4.320 -0.025 0.000 0.207 30 K C 2.218 178.797 176.600 -0.035 0.000 1.049 30 K CA 2.567 58.839 56.287 -0.025 0.000 0.931 30 K CB -0.771 31.718 32.500 -0.018 0.000 0.714 30 K HN -0.144 8.095 8.250 -0.018 0.000 0.440 31 E N 0.074 120.252 120.200 -0.037 0.000 2.118 31 E HA -0.374 3.954 4.350 -0.037 0.000 0.195 31 E C 2.307 178.851 176.600 -0.093 0.000 0.992 31 E CA 2.795 59.166 56.400 -0.049 0.000 0.804 31 E CB -0.275 29.400 29.700 -0.042 0.000 0.741 31 E HN -0.631 7.617 8.360 -0.031 0.093 0.458 32 L N 0.376 121.535 121.223 -0.106 0.000 2.081 32 L HA -0.386 3.800 4.340 -0.258 0.000 0.212 32 L C 1.531 178.322 176.870 -0.132 0.000 1.080 32 L CA 2.665 57.412 54.840 -0.155 0.000 0.754 32 L CB -1.090 40.907 42.059 -0.103 0.000 0.893 32 L HN 0.345 8.323 8.230 -0.075 0.207 0.433 33 G N -2.929 105.824 108.800 -0.078 0.000 2.491 33 G HA2 -0.402 3.526 3.960 -0.052 0.000 0.218 33 G HA3 -0.402 3.577 3.960 -0.039 -0.042 0.218 33 G C 1.139 176.008 174.900 -0.052 0.000 1.180 33 G CA 2.692 47.759 45.100 -0.055 0.000 0.774 33 G HN 0.201 8.347 8.290 -0.066 0.104 0.562 34 T N 4.800 119.326 114.554 -0.046 0.000 2.665 34 T HA -0.423 3.924 4.350 -0.005 0.000 0.268 34 T C 2.115 176.803 174.700 -0.021 0.000 1.035 34 T CA 3.980 66.069 62.100 -0.019 0.000 1.151 34 T CB -0.472 68.395 68.868 -0.002 0.000 0.862 34 T HN -0.783 7.329 8.240 -0.052 0.097 0.438 35 V N 3.058 122.891 119.914 -0.135 0.000 2.214 35 V HA -0.588 3.401 4.120 -0.218 0.000 0.247 35 V C 2.410 178.391 176.094 -0.188 0.000 1.051 35 V CA 4.240 66.310 62.300 -0.384 0.000 1.003 35 V CB -0.207 31.077 31.823 -0.898 0.000 0.635 35 V HN 0.413 8.323 8.190 -0.162 0.182 0.447 36 M N -3.020 116.476 119.600 -0.173 0.000 2.149 36 M HA -0.328 4.126 4.480 -0.045 0.000 0.261 36 M C 2.205 178.501 176.300 -0.007 0.000 1.064 36 M CA 1.773 57.033 55.300 -0.066 0.000 1.102 36 M CB -1.316 31.247 32.600 -0.062 0.000 1.369 36 M HN 0.116 8.274 8.290 -0.219 0.000 0.408 37 R N -1.617 118.876 120.500 -0.012 0.000 2.120 37 R HA -0.187 4.430 4.340 0.013 -0.270 0.234 37 R C 3.414 179.739 176.300 0.042 0.000 1.123 37 R CA 2.559 58.666 56.100 0.013 0.000 0.975 37 R CB -0.100 30.203 30.300 0.005 0.000 0.866 37 R HN -0.053 8.179 8.270 -0.038 0.016 0.446 38 S N 0.657 116.400 115.700 0.071 0.000 2.436 38 S HA -0.161 4.355 4.470 0.075 0.000 0.228 38 S C 1.013 175.684 174.600 0.119 0.000 1.014 38 S CA 3.239 61.503 58.200 0.107 0.000 0.950 38 S CB -0.209 63.092 63.200 0.168 0.000 0.784 38 S HN 0.059 8.169 8.310 0.060 0.236 0.504 39 L N -0.196 121.109 121.223 0.136 0.000 2.622 39 L HA 0.064 4.488 4.340 0.140 0.000 0.233 39 L C 0.001 176.921 176.870 0.084 0.000 1.156 39 L CA -0.251 54.666 54.840 0.129 0.000 0.866 39 L CB -0.753 41.400 42.059 0.155 0.000 0.980 39 L HN -0.519 7.772 8.230 0.130 0.017 0.448 40 G N -1.477 107.361 108.800 0.064 0.000 2.756 40 G HA2 -0.336 3.699 3.960 0.039 0.000 0.272 40 G HA3 -0.336 3.652 3.960 0.046 0.000 0.272 40 G C -1.404 173.517 174.900 0.036 0.000 1.128 40 G CA -0.386 44.741 45.100 0.045 0.000 1.145 40 G HN -0.548 7.647 8.290 0.064 0.133 0.545 41 Q N -1.426 118.390 119.800 0.028 0.000 2.648 41 Q HA 0.186 4.537 4.340 0.018 0.000 0.300 41 Q C -2.176 173.830 176.000 0.010 0.000 0.954 41 Q CA -1.475 54.339 55.803 0.018 0.000 0.757 41 Q CB 4.213 32.960 28.738 0.015 0.000 1.482 41 Q HN -0.572 7.715 8.270 0.028 0.000 0.437 42 N N 0.658 119.360 118.700 0.004 0.000 2.576 42 N HA 0.293 5.033 4.740 -0.001 0.000 0.269 42 N C -2.227 173.280 175.510 -0.005 0.000 1.058 42 N CA -2.700 50.350 53.050 0.000 0.000 0.860 42 N CB 1.818 40.306 38.487 0.002 0.000 1.249 42 N HN 0.240 8.623 8.380 0.005 0.000 0.525 43 P HA 0.197 5.011 4.420 -0.013 -0.402 0.284 43 P C -0.899 176.393 177.300 -0.013 0.000 1.258 43 P CA -0.876 62.215 63.100 -0.015 0.000 0.824 43 P CB 1.122 32.807 31.700 -0.024 0.000 1.038 44 T N 1.800 116.347 114.554 -0.012 0.000 2.874 44 T HA 0.105 4.449 4.350 -0.009 0.000 0.281 44 T C 0.990 175.682 174.700 -0.013 0.000 0.994 44 T CA -0.936 61.158 62.100 -0.011 0.000 1.015 44 T CB 1.854 70.717 68.868 -0.009 0.000 1.028 44 T HN 0.103 8.664 8.240 -0.012 -0.328 0.523 45 E N 1.815 122.008 120.200 -0.011 0.000 2.097 45 E HA -0.430 3.911 4.350 -0.014 0.000 0.196 45 E C 2.177 178.769 176.600 -0.012 0.000 1.000 45 E CA 3.863 60.256 56.400 -0.012 0.000 0.804 45 E CB -0.347 29.348 29.700 -0.009 0.000 0.740 45 E HN 0.538 8.893 8.360 -0.009 0.000 0.454 46 A N -1.501 121.313 122.820 -0.011 0.000 1.883 46 A HA -0.262 4.052 4.320 -0.010 0.000 0.217 46 A C 1.885 179.461 177.584 -0.014 0.000 1.186 46 A CA 3.367 55.397 52.037 -0.011 0.000 0.624 46 A CB -0.741 18.254 19.000 -0.009 0.000 0.822 46 A HN 0.105 8.244 8.150 -0.010 0.005 0.444 47 E N -2.074 118.117 120.200 -0.015 0.000 2.209 47 E HA -0.319 4.020 4.350 -0.018 0.000 0.196 47 E C 2.347 178.932 176.600 -0.024 0.000 0.993 47 E CA 2.745 59.134 56.400 -0.019 0.000 0.819 47 E CB -0.710 28.978 29.700 -0.020 0.000 0.745 47 E HN -0.488 7.746 8.360 -0.014 0.118 0.477 48 L N -1.955 119.254 121.223 -0.024 0.000 2.072 48 L HA -0.223 4.094 4.340 -0.039 0.000 0.205 48 L C 2.366 179.222 176.870 -0.024 0.000 1.079 48 L CA 2.577 57.400 54.840 -0.030 0.000 0.752 48 L CB -0.652 41.390 42.059 -0.028 0.000 0.906 48 L HN -0.416 7.645 8.230 -0.021 0.157 0.436 49 Q N -0.440 119.350 119.800 -0.017 0.000 2.079 49 Q HA -0.329 4.004 4.340 -0.011 0.000 0.200 49 Q C 2.470 178.463 176.000 -0.012 0.000 0.974 49 Q CA 2.985 58.780 55.803 -0.013 0.000 0.840 49 Q CB -0.397 28.335 28.738 -0.010 0.000 0.898 49 Q HN -0.490 7.770 8.270 -0.017 0.000 0.430 50 D N 0.240 120.632 120.400 -0.014 0.000 2.149 50 D HA -0.078 4.556 4.640 -0.011 0.000 0.206 50 D C 2.347 178.637 176.300 -0.016 0.000 0.967 50 D CA 2.983 56.975 54.000 -0.013 0.000 0.848 50 D CB -0.320 40.472 40.800 -0.013 0.000 0.998 50 D HN 0.465 8.827 8.370 -0.014 0.000 0.474 51 M N -0.841 118.747 119.600 -0.021 0.000 2.149 51 M HA -0.357 4.109 4.480 -0.024 0.000 0.261 51 M C 2.607 178.895 176.300 -0.019 0.000 1.064 51 M CA 3.146 58.432 55.300 -0.024 0.000 1.102 51 M CB -0.460 32.119 32.600 -0.035 0.000 1.369 51 M HN -0.144 8.010 8.290 -0.022 0.124 0.408 52 I N -1.094 119.466 120.570 -0.016 0.000 2.113 52 I HA -0.534 3.638 4.170 0.003 0.000 0.238 52 I C 2.230 178.346 176.117 -0.002 0.000 1.070 52 I CA 3.942 65.240 61.300 -0.004 0.000 1.332 52 I CB -0.502 37.497 38.000 -0.002 0.000 1.044 52 I HN -0.576 7.614 8.210 -0.019 0.009 0.402 53 N N -0.139 118.557 118.700 -0.005 0.000 2.205 53 N HA -0.272 4.467 4.740 -0.001 0.000 0.186 53 N C 2.475 177.980 175.510 -0.008 0.000 1.015 53 N CA 2.710 55.757 53.050 -0.005 0.000 0.862 53 N CB -0.240 38.244 38.487 -0.005 0.000 0.986 53 N HN -0.350 8.025 8.380 -0.007 0.000 0.429 54 E N -1.474 118.719 120.200 -0.012 0.000 2.204 54 E HA -0.237 4.104 4.350 -0.015 0.000 0.195 54 E C 0.605 177.193 176.600 -0.020 0.000 0.990 54 E CA 2.491 58.881 56.400 -0.016 0.000 0.821 54 E CB 0.042 29.731 29.700 -0.019 0.000 0.750 54 E HN 0.278 8.597 8.360 -0.012 0.034 0.477 55 V N -9.500 110.404 119.914 -0.017 0.000 3.176 55 V HA 0.354 4.456 4.120 -0.030 0.000 0.332 55 V C -1.129 174.959 176.094 -0.010 0.000 1.414 55 V CA -2.529 59.758 62.300 -0.021 0.000 1.133 55 V CB 0.386 32.191 31.823 -0.029 0.000 1.088 55 V HN -0.446 7.588 8.190 -0.012 0.149 0.473 56 D N 0.981 121.378 120.400 -0.004 0.000 2.316 56 D HA -0.001 4.645 4.640 0.010 0.000 0.245 56 D C -0.323 175.974 176.300 -0.005 0.000 1.171 56 D CA -0.255 53.746 54.000 0.002 0.000 0.856 56 D CB 0.715 41.520 40.800 0.007 0.000 1.090 56 D HN -0.829 7.359 8.370 -0.006 0.179 0.476 57 A N 7.431 130.247 122.820 -0.007 0.000 2.030 57 A HA -0.142 4.169 4.320 -0.015 0.000 0.215 57 A C 0.650 178.229 177.584 -0.008 0.000 1.164 57 A CA 1.761 53.790 52.037 -0.013 0.000 0.697 57 A CB 0.723 19.709 19.000 -0.022 0.000 0.827 57 A HN -0.070 8.310 8.150 -0.001 -0.231 0.457 58 D N -2.800 117.599 120.400 -0.001 0.000 2.354 58 D HA -0.075 4.564 4.640 -0.001 0.000 0.209 58 D C 1.495 177.797 176.300 0.003 0.000 1.015 58 D CA -0.221 53.780 54.000 0.002 0.000 0.867 58 D CB -0.039 40.765 40.800 0.007 0.000 0.933 58 D HN -0.600 8.070 8.370 0.003 -0.298 0.520 59 G N -0.790 108.012 108.800 0.003 0.000 2.162 59 G HA2 -0.446 3.518 3.960 0.002 0.000 0.260 59 G HA3 -0.446 3.515 3.960 0.002 0.000 0.260 59 G C 0.513 175.417 174.900 0.006 0.000 0.976 59 G CA 0.407 45.509 45.100 0.003 0.000 0.655 59 G HN 0.152 8.734 8.290 0.005 -0.290 0.533 60 N N 1.312 120.019 118.700 0.011 0.000 2.300 60 N HA -0.117 4.629 4.740 0.011 0.000 0.179 60 N C 1.137 176.655 175.510 0.014 0.000 1.016 60 N CA 0.161 53.219 53.050 0.013 0.000 0.876 60 N CB 0.572 39.070 38.487 0.018 0.000 0.979 60 N HN -0.280 8.487 8.380 0.012 -0.380 0.432 61 G N 0.625 109.434 108.800 0.015 0.000 2.167 61 G HA2 -0.342 3.625 3.960 0.011 0.000 0.194 61 G HA3 -0.342 3.625 3.960 0.011 0.000 0.194 61 G C -1.706 173.206 174.900 0.020 0.000 1.027 61 G CA -0.027 45.081 45.100 0.014 0.000 0.717 61 G HN -0.002 8.581 8.290 0.016 -0.284 0.501 62 T N -4.747 109.826 114.554 0.030 0.000 2.821 62 T HA 0.552 5.034 4.350 0.039 -0.109 0.306 62 T C -1.811 172.929 174.700 0.066 0.000 1.313 62 T CA -1.835 60.292 62.100 0.046 0.000 1.012 62 T CB 3.236 72.135 68.868 0.051 0.000 1.298 62 T HN -0.479 7.966 8.240 0.031 -0.186 0.502 63 I N 1.693 122.323 120.570 0.100 0.000 2.545 63 I HA 0.698 5.190 4.170 0.109 -0.256 0.292 63 I C -1.229 175.032 176.117 0.240 0.000 1.040 63 I CA -2.258 59.129 61.300 0.145 0.000 1.068 63 I CB 3.019 41.112 38.000 0.155 0.000 1.251 63 I HN 0.349 8.616 8.210 0.096 0.000 0.424 64 D N 6.197 126.721 120.400 0.208 0.000 2.506 64 D HA 0.197 5.134 4.640 0.495 0.000 0.254 64 D C 0.016 176.340 176.300 0.040 0.000 1.089 64 D CA -2.443 51.705 54.000 0.247 0.000 1.050 64 D CB 2.522 43.409 40.800 0.145 0.000 1.221 64 D HN 0.177 8.924 8.370 0.129 -0.300 0.589 65 F N -0.473 119.054 119.950 -0.705 0.000 2.069 65 F HA -0.147 3.819 4.527 -0.935 0.000 0.298 65 F C -0.945 174.722 175.800 -0.222 0.000 1.113 65 F CA 4.530 61.977 58.000 -0.921 0.000 1.214 65 F CB -1.801 36.356 39.000 -1.405 0.000 0.978 65 F HN 0.611 8.736 8.300 -0.292 0.000 0.474 66 P HA -0.375 3.557 4.420 -0.814 0.000 0.216 66 P C 2.005 179.105 177.300 -0.333 0.000 1.154 66 P CA 3.086 65.863 63.100 -0.538 0.000 0.865 66 P CB -0.441 31.108 31.700 -0.253 0.000 0.789 67 E N -1.328 118.773 120.200 -0.165 0.000 2.072 67 E HA -0.248 4.046 4.350 -0.094 0.000 0.191 67 E C 2.280 178.857 176.600 -0.038 0.000 0.985 67 E CA 2.642 58.999 56.400 -0.071 0.000 0.801 67 E CB -0.097 29.603 29.700 0.001 0.000 0.750 67 E HN 0.195 8.862 8.360 -0.126 -0.383 0.452 68 F N 1.992 121.860 119.950 -0.137 0.000 2.126 68 F HA -0.344 4.172 4.527 -0.018 0.000 0.299 68 F C 1.380 177.099 175.800 -0.135 0.000 1.096 68 F CA 3.492 61.455 58.000 -0.061 0.000 1.255 68 F CB 0.175 39.242 39.000 0.112 0.000 0.997 68 F HN 0.570 8.836 8.300 0.126 0.110 0.479 69 L N -1.247 119.815 121.223 -0.268 0.000 2.046 69 L HA -0.424 3.742 4.340 -0.290 0.000 0.208 69 L C 1.360 178.075 176.870 -0.258 0.000 1.077 69 L CA 3.701 58.356 54.840 -0.308 0.000 0.747 69 L CB -0.155 41.679 42.059 -0.374 0.000 0.896 69 L HN 0.285 8.205 8.230 -0.322 0.117 0.432 70 T N -0.458 113.963 114.554 -0.223 0.000 2.788 70 T HA -0.478 3.794 4.350 -0.130 0.000 0.268 70 T C 2.215 176.813 174.700 -0.170 0.000 1.044 70 T CA 3.932 65.936 62.100 -0.159 0.000 1.139 70 T CB -0.358 68.438 68.868 -0.121 0.000 0.867 70 T HN -0.218 7.881 8.240 -0.235 0.000 0.454 71 M N 2.457 121.924 119.600 -0.221 0.000 2.108 71 M HA -0.380 4.004 4.480 -0.161 0.000 0.261 71 M C 1.791 177.902 176.300 -0.315 0.000 1.066 71 M CA 3.288 58.443 55.300 -0.242 0.000 1.107 71 M CB -0.381 32.075 32.600 -0.239 0.000 1.356 71 M HN 0.166 8.332 8.290 -0.207 0.000 0.406 72 M N -2.550 116.755 119.600 -0.491 0.000 2.149 72 M HA -0.320 3.857 4.480 -0.506 0.000 0.261 72 M C 1.379 177.590 176.300 -0.148 0.000 1.064 72 M CA 0.815 55.847 55.300 -0.447 0.000 1.102 72 M CB -1.808 30.448 32.600 -0.574 0.000 1.369 72 M HN 0.215 7.954 8.290 -0.592 0.195 0.408 73 A N -2.993 119.760 122.820 -0.112 0.000 1.940 73 A HA -0.173 4.290 4.320 -0.002 -0.144 0.219 73 A C 2.256 179.812 177.584 -0.048 0.000 1.176 73 A CA 2.102 54.111 52.037 -0.047 0.000 0.631 73 A CB -0.157 18.813 19.000 -0.049 0.000 0.814 73 A HN -0.344 7.611 8.150 -0.158 0.100 0.446 74 R N -3.240 117.213 120.500 -0.080 0.000 2.148 74 R HA -0.142 4.171 4.340 -0.044 0.000 0.227 74 R C 0.878 177.147 176.300 -0.053 0.000 1.103 74 R CA 0.335 56.398 56.100 -0.063 0.000 0.983 74 R CB -0.032 30.224 30.300 -0.073 0.000 0.874 74 R HN -0.696 7.383 8.270 -0.114 0.122 0.451 75 K N 1.676 122.032 120.400 -0.073 0.000 2.021 75 K HA -0.201 4.096 4.320 -0.039 0.000 0.238 75 K C -1.163 175.440 176.600 0.005 0.000 1.149 75 K CA 0.855 57.115 56.287 -0.044 0.000 1.105 75 K CB -0.917 31.534 32.500 -0.082 0.000 1.246 75 K HN -0.367 7.700 8.250 -0.117 0.113 0.307 76 M N 0.000 119.603 119.600 0.004 0.000 2.572 76 M HA 0.000 4.497 4.480 0.028 0.000 0.227 76 M CA 0.000 55.310 55.300 0.016 0.000 0.988 76 M CB 0.000 32.610 32.600 0.017 0.000 1.302 76 M HN 0.000 8.270 8.290 -0.006 0.016 0.411