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 1dif_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 4.442 4.420 0.037 0.000 0.216 1 P C 0.000 177.312 177.300 0.021 0.000 1.155 1 P CA 0.000 63.121 63.100 0.034 0.000 0.800 1 P CB 0.000 31.726 31.700 0.044 0.000 0.726 2 Q N 1.409 121.226 119.800 0.027 0.000 2.348 2 Q HA 0.282 4.633 4.340 0.019 0.000 0.265 2 Q C -0.819 175.203 176.000 0.035 0.000 0.998 2 Q CA -0.294 55.526 55.803 0.028 0.000 0.831 2 Q CB 0.942 29.700 28.738 0.034 0.000 1.251 2 Q HN 0.100 8.390 8.270 0.033 0.000 0.456 3 I N 6.234 126.821 120.570 0.027 0.000 2.354 3 I HA 0.165 4.361 4.170 0.044 0.000 0.292 3 I C -0.180 175.952 176.117 0.025 0.000 0.989 3 I CA -0.393 60.925 61.300 0.030 0.000 1.188 3 I CB 0.651 38.661 38.000 0.016 0.000 1.342 3 I HN 0.145 8.365 8.210 0.018 0.000 0.457 4 T N 5.634 120.221 114.554 0.054 0.000 2.862 4 T HA 0.142 4.479 4.350 -0.022 0.000 0.276 4 T C 0.190 174.858 174.700 -0.052 0.000 0.974 4 T CA -1.208 60.910 62.100 0.031 0.000 0.966 4 T CB 1.044 70.038 68.868 0.210 0.000 1.072 4 T HN 0.078 8.367 8.240 0.081 0.000 0.538 5 L N -0.978 120.083 121.223 -0.271 0.000 3.168 5 L HA 0.355 4.619 4.340 -0.127 0.000 0.277 5 L C 0.125 176.805 176.870 -0.317 0.000 1.245 5 L CA -0.585 54.094 54.840 -0.268 0.000 1.035 5 L CB 0.084 41.970 42.059 -0.288 0.000 1.399 5 L HN 0.162 8.103 8.230 -0.482 0.000 0.580 6 W N -1.588 119.707 121.300 -0.009 0.000 2.425 6 W HA -0.187 4.465 4.660 -0.013 0.000 0.277 6 W C 0.562 177.075 176.519 -0.009 0.000 1.231 6 W CA 0.835 58.174 57.345 -0.010 0.000 1.248 6 W CB -0.173 29.282 29.460 -0.007 0.000 1.117 6 W HN -0.159 7.893 8.180 -0.105 0.065 0.568 7 Q N -2.572 117.322 119.800 0.157 0.000 2.445 7 Q HA 0.332 4.724 4.340 0.085 0.000 0.281 7 Q C -1.151 174.869 176.000 0.033 0.000 1.101 7 Q CA -1.774 54.082 55.803 0.088 0.000 0.833 7 Q CB 2.577 31.365 28.738 0.085 0.000 1.416 7 Q HN -0.635 7.703 8.270 0.142 0.017 0.451 8 R N 0.348 120.860 120.500 0.020 0.000 2.570 8 R HA -0.098 4.234 4.340 -0.013 0.000 0.277 8 R C -1.186 175.116 176.300 0.003 0.000 1.039 8 R CA -0.445 55.656 56.100 0.001 0.000 1.065 8 R CB -0.604 29.696 30.300 0.001 0.000 0.964 8 R HN 0.308 8.594 8.270 0.027 0.000 0.428 9 P HA 0.162 4.586 4.420 0.007 0.000 0.231 9 P C -2.247 175.053 177.300 0.001 0.000 1.811 9 P CA -0.590 62.508 63.100 -0.003 0.000 1.051 9 P CB -1.346 30.345 31.700 -0.014 0.000 1.951 10 L N 3.225 124.451 121.223 0.006 0.000 2.312 10 L HA 0.610 5.162 4.340 0.002 -0.210 0.281 10 L C -0.007 176.869 176.870 0.010 0.000 1.070 10 L CA -0.503 54.341 54.840 0.006 0.000 0.805 10 L CB 1.345 43.408 42.059 0.006 0.000 1.174 10 L HN -0.214 7.969 8.230 0.010 0.053 0.434 11 V N -1.048 118.872 119.914 0.010 0.000 3.158 11 V HA 0.613 4.743 4.120 0.017 0.000 0.311 11 V C -1.436 174.665 176.094 0.012 0.000 1.181 11 V CA -3.416 58.894 62.300 0.015 0.000 1.054 11 V CB 3.670 35.506 31.823 0.021 0.000 1.085 11 V HN 1.070 9.157 8.190 0.007 0.108 0.446 12 T N 3.540 118.102 114.554 0.014 0.000 2.806 12 T HA 0.619 5.159 4.350 0.005 -0.188 0.290 12 T C -0.118 174.589 174.700 0.011 0.000 0.966 12 T CA 0.912 63.017 62.100 0.009 0.000 1.060 12 T CB 0.362 69.234 68.868 0.007 0.000 0.927 12 T HN 0.435 8.687 8.240 0.019 0.000 0.485 13 I N 0.210 120.783 120.570 0.005 0.000 2.910 13 I HA 1.097 5.458 4.170 0.011 -0.184 0.310 13 I C -2.126 173.989 176.117 -0.004 0.000 1.043 13 I CA -3.051 58.251 61.300 0.004 0.000 1.053 13 I CB 3.937 41.938 38.000 0.002 0.000 1.242 13 I HN 0.981 9.084 8.210 0.000 0.108 0.452 14 K N 2.204 122.601 120.400 -0.005 0.000 2.376 14 K HA 0.824 5.351 4.320 -0.014 -0.216 0.257 14 K C -1.859 174.731 176.600 -0.017 0.000 0.939 14 K CA -1.278 55.002 56.287 -0.012 0.000 0.809 14 K CB 3.419 35.912 32.500 -0.011 0.000 1.121 14 K HN 0.280 8.530 8.250 -0.000 0.000 0.425 15 I N 6.208 126.762 120.570 -0.026 0.000 2.586 15 I HA 0.365 4.514 4.170 -0.036 0.000 0.288 15 I C -0.515 175.574 176.117 -0.047 0.000 1.147 15 I CA -1.198 60.079 61.300 -0.039 0.000 1.047 15 I CB 3.352 41.323 38.000 -0.048 0.000 1.244 15 I HN 0.835 8.917 8.210 -0.026 0.113 0.429 16 G N 9.636 118.405 108.800 -0.051 0.000 2.203 16 G HA2 -0.454 3.477 3.960 -0.048 0.000 0.263 16 G HA3 -0.454 3.465 3.960 -0.068 0.000 0.263 16 G C 0.032 174.911 174.900 -0.035 0.000 1.012 16 G CA 1.125 46.194 45.100 -0.052 0.000 0.749 16 G HN 1.068 9.330 8.290 -0.047 0.000 0.512 17 G N -3.193 105.591 108.800 -0.027 0.000 2.175 17 G HA2 -0.458 3.491 3.960 -0.017 0.000 0.244 17 G HA3 -0.458 3.491 3.960 -0.018 0.000 0.244 17 G C -0.814 174.074 174.900 -0.020 0.000 0.982 17 G CA -0.199 44.889 45.100 -0.020 0.000 0.641 17 G HN 0.199 8.436 8.290 -0.027 0.038 0.527 18 Q N 0.046 119.832 119.800 -0.025 0.000 2.309 18 Q HA 0.313 4.641 4.340 -0.019 0.000 0.264 18 Q C -1.387 174.600 176.000 -0.020 0.000 1.008 18 Q CA -1.483 54.306 55.803 -0.023 0.000 0.853 18 Q CB 2.304 31.023 28.738 -0.031 0.000 1.314 18 Q HN -0.092 7.966 8.270 -0.030 0.194 0.448 19 L N 4.617 125.830 121.223 -0.016 0.000 2.334 19 L HA 0.796 5.334 4.340 -0.013 -0.206 0.277 19 L C 0.472 177.334 176.870 -0.014 0.000 1.075 19 L CA -0.655 54.178 54.840 -0.013 0.000 0.804 19 L CB 0.745 42.798 42.059 -0.009 0.000 1.174 19 L HN 0.432 8.653 8.230 -0.015 0.000 0.438 20 K N 0.418 120.810 120.400 -0.012 0.000 2.522 20 K HA 0.305 4.618 4.320 -0.012 0.000 0.275 20 K C -2.137 174.459 176.600 -0.008 0.000 1.006 20 K CA -1.647 54.633 56.287 -0.012 0.000 0.890 20 K CB 4.529 37.018 32.500 -0.018 0.000 1.475 20 K HN 0.526 8.770 8.250 -0.010 0.000 0.441 21 E N 0.784 120.980 120.200 -0.007 0.000 2.179 21 E HA 0.805 5.355 4.350 -0.000 -0.200 0.275 21 E C -1.829 174.768 176.600 -0.005 0.000 0.945 21 E CA -1.507 54.891 56.400 -0.003 0.000 0.792 21 E CB 2.332 32.030 29.700 -0.002 0.000 1.125 21 E HN 0.349 8.704 8.360 -0.009 0.000 0.397 22 A N 4.432 127.251 122.820 -0.002 0.000 2.587 22 A HA 0.449 4.878 4.320 -0.007 -0.114 0.293 22 A C -3.024 174.558 177.584 -0.003 0.000 1.087 22 A CA -1.316 50.719 52.037 -0.004 0.000 0.692 22 A CB 4.043 23.041 19.000 -0.004 0.000 1.291 22 A HN 0.963 9.114 8.150 0.001 0.000 0.407 23 L N 1.113 122.332 121.223 -0.006 0.000 2.289 23 L HA 0.474 4.973 4.340 -0.006 -0.162 0.285 23 L C -1.453 175.412 176.870 -0.008 0.000 1.049 23 L CA -1.598 53.237 54.840 -0.008 0.000 0.804 23 L CB 2.900 44.952 42.059 -0.012 0.000 1.195 23 L HN 0.553 8.667 8.230 -0.008 0.111 0.428 24 L N 6.779 127.997 121.223 -0.009 0.000 2.325 24 L HA 0.089 4.424 4.340 -0.008 0.000 0.284 24 L C -0.938 175.923 176.870 -0.016 0.000 1.089 24 L CA 0.258 55.091 54.840 -0.010 0.000 0.836 24 L CB -0.480 41.574 42.059 -0.010 0.000 1.184 24 L HN 0.452 8.677 8.230 -0.008 0.000 0.444 25 D N 5.197 125.588 120.400 -0.015 0.000 2.469 25 D HA 0.297 4.922 4.640 -0.024 0.000 0.251 25 D C 0.416 176.705 176.300 -0.018 0.000 1.173 25 D CA -1.358 52.630 54.000 -0.019 0.000 0.882 25 D CB 1.992 42.781 40.800 -0.019 0.000 1.129 25 D HN 0.377 8.740 8.370 -0.012 0.000 0.549 26 T N 3.698 118.240 114.554 -0.020 0.000 3.072 26 T HA -0.140 4.204 4.350 -0.011 0.000 0.266 26 T C 0.851 175.542 174.700 -0.015 0.000 1.127 26 T CA 1.721 63.812 62.100 -0.015 0.000 1.107 26 T CB -0.264 68.596 68.868 -0.014 0.000 0.910 26 T HN 0.456 8.682 8.240 -0.024 0.000 0.513 27 G N 0.449 109.237 108.800 -0.021 0.000 2.712 27 G HA2 -0.029 3.919 3.960 -0.020 0.000 0.212 27 G HA3 -0.029 3.914 3.960 -0.028 0.000 0.212 27 G C -1.347 173.541 174.900 -0.020 0.000 1.142 27 G CA -0.247 44.839 45.100 -0.023 0.000 0.789 27 G HN -0.534 7.892 8.290 -0.025 -0.151 0.535 28 A N 0.632 123.442 122.820 -0.017 0.000 2.292 28 A HA 0.139 4.449 4.320 -0.017 0.000 0.319 28 A C -1.225 176.355 177.584 -0.006 0.000 1.206 28 A CA -1.271 50.758 52.037 -0.014 0.000 0.835 28 A CB 1.519 20.512 19.000 -0.013 0.000 1.164 28 A HN -0.813 7.270 8.150 -0.015 0.058 0.505 29 D N 2.859 123.257 120.400 -0.002 0.000 2.224 29 D HA -0.158 4.485 4.640 0.004 0.000 0.205 29 D C -0.465 175.841 176.300 0.010 0.000 0.965 29 D CA 2.062 56.065 54.000 0.005 0.000 0.852 29 D CB 0.296 41.102 40.800 0.010 0.000 0.947 29 D HN 0.527 8.894 8.370 -0.005 0.000 0.494 30 D N -3.728 116.678 120.400 0.010 0.000 2.414 30 D HA 0.202 4.967 4.640 0.020 -0.114 0.241 30 D C -0.114 176.194 176.300 0.012 0.000 1.008 30 D CA -0.834 53.176 54.000 0.017 0.000 1.001 30 D CB 2.861 43.676 40.800 0.025 0.000 1.277 30 D HN -0.588 7.749 8.370 0.005 0.035 0.538 31 T N 3.129 117.694 114.554 0.018 0.000 2.767 31 T HA 0.319 4.830 4.350 0.007 -0.156 0.284 31 T C -0.971 173.739 174.700 0.017 0.000 0.973 31 T CA 0.638 62.746 62.100 0.014 0.000 0.996 31 T CB 0.976 69.853 68.868 0.016 0.000 0.927 31 T HN 0.503 8.795 8.240 0.025 -0.038 0.456 32 V N 7.460 127.378 119.914 0.007 0.000 2.482 32 V HA 0.585 4.919 4.120 0.013 -0.207 0.295 32 V C -2.026 174.065 176.094 -0.005 0.000 1.026 32 V CA -1.082 61.221 62.300 0.005 0.000 0.856 32 V CB 1.394 33.217 31.823 0.001 0.000 1.001 32 V HN 0.585 8.776 8.190 0.002 0.000 0.424 33 L N 5.976 127.194 121.223 -0.009 0.000 2.322 33 L HA 0.610 5.065 4.340 -0.019 -0.126 0.269 33 L C -0.440 176.415 176.870 -0.026 0.000 1.012 33 L CA -2.057 52.771 54.840 -0.021 0.000 0.815 33 L CB 2.848 44.888 42.059 -0.032 0.000 1.295 33 L HN 1.100 9.328 8.230 -0.003 0.000 0.438 34 E N 0.416 120.599 120.200 -0.028 0.000 2.410 34 E HA 0.058 4.620 4.350 -0.029 -0.229 0.255 34 E C -0.359 176.217 176.600 -0.041 0.000 1.194 34 E CA -0.792 55.589 56.400 -0.030 0.000 0.955 34 E CB 0.747 30.432 29.700 -0.026 0.000 0.988 34 E HN 0.423 9.205 8.360 -0.027 -0.438 0.461 35 E N 0.052 120.226 120.200 -0.042 0.000 2.465 35 E HA -0.178 4.134 4.350 -0.063 0.000 0.260 35 E C -0.940 175.628 176.600 -0.052 0.000 0.980 35 E CA 1.533 57.902 56.400 -0.053 0.000 0.927 35 E CB 0.224 29.894 29.700 -0.050 0.000 0.934 35 E HN 0.183 8.522 8.360 -0.036 0.000 0.459 36 M N -0.693 118.868 119.600 -0.065 0.000 2.694 36 M HA 0.139 4.589 4.480 -0.049 0.000 0.276 36 M C -2.050 174.204 176.300 -0.078 0.000 1.167 36 M CA -0.807 54.453 55.300 -0.067 0.000 0.849 36 M CB 2.998 35.552 32.600 -0.077 0.000 1.705 36 M HN -0.524 7.722 8.290 -0.073 0.000 0.504 37 S N 1.157 116.821 115.700 -0.060 0.000 2.465 37 S HA 0.166 4.632 4.470 -0.007 0.000 0.279 37 S C -0.601 173.933 174.600 -0.111 0.000 1.201 37 S CA 0.047 58.222 58.200 -0.042 0.000 1.053 37 S CB 0.084 63.281 63.200 -0.005 0.000 0.953 37 S HN -0.012 8.268 8.310 -0.049 0.000 0.488 38 L N 5.228 126.332 121.223 -0.199 0.000 2.333 38 L HA 0.533 4.750 4.340 -0.204 0.000 0.269 38 L C -1.930 174.886 176.870 -0.090 0.000 1.010 38 L CA -2.950 51.701 54.840 -0.315 0.000 0.818 38 L CB 1.773 43.336 42.059 -0.827 0.000 1.306 38 L HN -0.079 8.079 8.230 -0.119 0.000 0.430 39 P HA 0.090 4.581 4.420 0.118 0.000 0.275 39 P C -0.590 176.825 177.300 0.192 0.000 1.228 39 P CA 0.095 63.246 63.100 0.084 0.000 0.786 39 P CB 0.239 31.965 31.700 0.043 0.000 0.927 40 G N -0.172 108.777 108.800 0.249 0.000 2.440 40 G HA2 -0.240 3.823 3.960 0.173 0.000 0.684 40 G HA3 -0.240 3.922 3.960 0.337 0.000 0.684 40 G C -1.740 173.337 174.900 0.295 0.000 1.309 40 G CA -0.874 44.392 45.100 0.278 0.000 0.931 40 G HN -0.186 8.228 8.290 0.207 0.000 0.612 41 R N -0.608 119.973 120.500 0.135 0.000 2.582 41 R HA 0.288 4.586 4.340 -0.071 0.000 0.271 41 R C -0.330 175.920 176.300 -0.083 0.000 1.078 41 R CA -0.027 56.057 56.100 -0.027 0.000 1.127 41 R CB 0.741 30.983 30.300 -0.096 0.000 1.038 41 R HN 0.208 8.549 8.270 0.119 0.000 0.500 42 W N -1.519 119.580 121.300 -0.334 0.000 2.975 42 W HA 0.773 5.271 4.660 -0.479 -0.126 0.342 42 W C -1.845 174.520 176.519 -0.256 0.000 1.168 42 W CA -2.567 54.475 57.345 -0.504 0.000 1.141 42 W CB 2.695 31.555 29.460 -0.999 0.000 1.445 42 W HN -0.111 7.640 8.180 -0.715 0.000 0.560 43 K N -1.929 118.543 120.400 0.120 0.000 2.375 43 K HA 0.593 4.786 4.320 -0.212 0.000 0.249 43 K C -2.302 174.514 176.600 0.360 0.000 0.942 43 K CA -3.224 53.103 56.287 0.065 0.000 0.806 43 K CB 0.769 33.260 32.500 -0.016 0.000 1.227 43 K HN -0.040 8.309 8.250 0.166 0.000 0.430 44 P HA 0.444 5.276 4.420 0.373 -0.188 0.275 44 P C -0.866 176.525 177.300 0.151 0.000 1.227 44 P CA -0.709 62.583 63.100 0.320 0.000 0.781 44 P CB 0.669 32.535 31.700 0.276 0.000 0.906 45 K N 2.114 122.582 120.400 0.115 0.000 2.509 45 K HA 0.300 4.661 4.320 0.068 0.000 0.266 45 K C -1.885 174.763 176.600 0.079 0.000 0.987 45 K CA -1.377 54.959 56.287 0.081 0.000 0.868 45 K CB 3.725 36.272 32.500 0.078 0.000 1.421 45 K HN 0.552 8.868 8.250 0.110 0.000 0.444 46 M N 1.608 121.258 119.600 0.083 0.000 2.508 46 M HA 0.943 5.696 4.480 0.126 -0.197 0.327 46 M C -0.149 176.268 176.300 0.194 0.000 1.160 46 M CA -2.026 53.353 55.300 0.132 0.000 0.980 46 M CB 1.561 34.219 32.600 0.097 0.000 1.693 46 M HN 0.100 8.434 8.290 0.073 0.000 0.452 47 I N -3.216 117.492 120.570 0.229 0.000 2.969 47 I HA 0.483 4.789 4.170 0.228 0.000 0.307 47 I C -2.457 173.723 176.117 0.105 0.000 1.149 47 I CA -1.945 59.464 61.300 0.181 0.000 1.008 47 I CB 3.143 41.188 38.000 0.075 0.000 1.232 47 I HN 0.638 8.979 8.210 0.219 0.000 0.435 48 G N 0.295 109.020 108.800 -0.124 0.000 2.658 48 G HA2 0.792 4.580 3.960 -0.555 0.000 0.292 48 G HA3 0.792 4.031 3.960 -1.201 0.000 0.292 48 G C -1.386 173.315 174.900 -0.331 0.000 1.320 48 G CA -1.154 43.609 45.100 -0.563 0.000 0.933 48 G HN 0.207 8.470 8.290 -0.045 0.000 0.476 49 G N -2.085 106.507 108.800 -0.347 0.000 2.650 49 G HA2 0.330 4.191 3.960 -0.165 0.000 0.310 49 G HA3 0.330 4.203 3.960 -0.146 0.000 0.310 49 G C -1.067 173.721 174.900 -0.188 0.000 1.270 49 G CA -0.432 44.549 45.100 -0.198 0.000 0.810 49 G HN -0.085 7.925 8.290 -0.467 0.000 0.493 50 I N 0.830 121.328 120.570 -0.120 0.000 2.815 50 I HA -0.234 3.880 4.170 -0.094 0.000 0.291 50 I C 1.322 177.382 176.117 -0.095 0.000 1.209 50 I CA 1.188 62.431 61.300 -0.094 0.000 1.431 50 I CB -0.607 37.354 38.000 -0.064 0.000 1.351 50 I HN 0.198 8.349 8.210 -0.099 0.000 0.585 51 G N 6.440 115.192 108.800 -0.080 0.000 2.320 51 G HA2 -0.196 3.740 3.960 -0.040 0.000 0.242 51 G HA3 -0.196 3.732 3.960 -0.053 0.000 0.242 51 G C -1.232 173.625 174.900 -0.072 0.000 1.033 51 G CA -0.366 44.697 45.100 -0.061 0.000 0.620 51 G HN 0.538 8.785 8.290 -0.072 0.000 0.517 52 G N -0.677 108.029 108.800 -0.158 0.000 2.339 52 G HA2 -0.038 3.850 3.960 -0.120 0.000 0.275 52 G HA3 -0.038 3.909 3.960 -0.022 0.000 0.275 52 G C -3.040 171.657 174.900 -0.338 0.000 1.323 52 G CA -0.375 44.633 45.100 -0.153 0.000 0.927 52 G HN -0.517 7.585 8.290 -0.214 0.060 0.486 53 F N -0.575 119.376 119.950 0.001 0.000 2.522 53 F HA 0.871 5.582 4.527 0.002 -0.183 0.324 53 F C 0.499 176.299 175.800 0.001 0.000 1.077 53 F CA -1.722 56.279 58.000 0.002 0.000 0.944 53 F CB 3.382 42.385 39.000 0.004 0.000 1.175 53 F HN -0.118 8.310 8.300 0.212 0.000 0.468 54 I N -3.195 117.477 120.570 0.170 0.000 2.957 54 I HA 0.513 4.745 4.170 0.103 0.000 0.310 54 I C -1.766 174.417 176.117 0.111 0.000 1.063 54 I CA -1.989 59.374 61.300 0.105 0.000 1.033 54 I CB 3.655 41.680 38.000 0.043 0.000 1.230 54 I HN 1.093 9.407 8.210 0.174 0.000 0.447 55 K N 2.955 123.396 120.400 0.068 0.000 2.183 55 K HA 0.676 5.207 4.320 0.071 -0.168 0.274 55 K C -0.481 176.128 176.600 0.016 0.000 1.009 55 K CA -1.202 55.116 56.287 0.052 0.000 0.888 55 K CB 1.079 33.605 32.500 0.044 0.000 1.078 55 K HN 0.104 8.384 8.250 0.051 0.000 0.459 56 V N 0.389 120.311 119.914 0.014 0.000 3.126 56 V HA 0.687 4.869 4.120 -0.068 -0.102 0.314 56 V C -1.599 174.453 176.094 -0.070 0.000 1.138 56 V CA -3.493 58.789 62.300 -0.030 0.000 1.034 56 V CB 3.133 34.961 31.823 0.008 0.000 1.075 56 V HN 0.974 9.083 8.190 0.043 0.107 0.442 57 R N -1.080 119.309 120.500 -0.184 0.000 2.407 57 R HA 0.364 4.825 4.340 -0.024 -0.136 0.303 57 R C -1.134 175.149 176.300 -0.029 0.000 0.981 57 R CA -1.522 54.439 56.100 -0.232 0.000 0.905 57 R CB 1.653 31.433 30.300 -0.867 0.000 1.099 57 R HN 0.706 8.770 8.270 -0.164 0.108 0.459 58 Q N 3.904 123.743 119.800 0.065 0.000 2.274 58 Q HA 0.200 4.615 4.340 0.126 0.000 0.256 58 Q C -1.494 174.522 176.000 0.027 0.000 0.927 58 Q CA -0.478 55.377 55.803 0.087 0.000 0.939 58 Q CB 2.263 31.055 28.738 0.090 0.000 1.201 58 Q HN 0.755 9.012 8.270 0.166 0.113 0.426 59 Y N 6.605 126.971 120.300 0.110 0.000 2.377 59 Y HA 0.305 4.948 4.550 0.156 0.000 0.339 59 Y C -0.896 175.049 175.900 0.075 0.000 1.011 59 Y CA -0.793 57.375 58.100 0.113 0.000 1.093 59 Y CB 2.494 41.004 38.460 0.084 0.000 1.201 59 Y HN 0.929 9.436 8.280 0.380 0.000 0.455 60 D N 0.162 120.693 120.400 0.218 0.000 2.272 60 D HA 0.227 4.940 4.640 0.122 0.000 0.247 60 D C -0.392 175.980 176.300 0.121 0.000 0.990 60 D CA -0.538 53.543 54.000 0.135 0.000 0.931 60 D CB 2.506 43.358 40.800 0.087 0.000 1.195 60 D HN 0.334 8.838 8.370 0.224 0.000 0.477 61 Q N -2.007 117.843 119.800 0.083 0.000 2.468 61 Q HA -0.417 3.954 4.340 0.051 0.000 0.289 61 Q C -1.013 175.023 176.000 0.059 0.000 1.299 61 Q CA 0.780 56.620 55.803 0.062 0.000 0.838 61 Q CB -0.739 28.031 28.738 0.053 0.000 1.195 61 Q HN 0.417 8.732 8.270 0.076 0.000 0.456 62 I N -1.591 119.014 120.570 0.059 0.000 2.396 62 I HA 0.097 4.286 4.170 0.032 0.000 0.292 62 I C -0.607 175.522 176.117 0.020 0.000 0.999 62 I CA -2.613 58.708 61.300 0.034 0.000 1.310 62 I CB 0.580 38.593 38.000 0.021 0.000 1.404 62 I HN 0.129 8.276 8.210 0.066 0.103 0.496 63 L N 8.467 129.695 121.223 0.009 0.000 2.292 63 L HA 0.547 5.050 4.340 0.014 -0.155 0.284 63 L C -1.681 175.188 176.870 -0.001 0.000 1.065 63 L CA -0.403 54.441 54.840 0.007 0.000 0.806 63 L CB 1.000 43.062 42.059 0.006 0.000 1.175 63 L HN 0.332 8.564 8.230 0.004 0.000 0.431 64 I N 5.514 126.088 120.570 0.006 0.000 2.994 64 I HA 0.745 5.075 4.170 -0.005 -0.163 0.306 64 I C -2.800 173.326 176.117 0.015 0.000 1.195 64 I CA -2.140 59.162 61.300 0.004 0.000 1.001 64 I CB 4.435 42.437 38.000 0.003 0.000 1.244 64 I HN 0.879 9.097 8.210 0.013 0.000 0.437 65 E N 5.727 125.934 120.200 0.013 0.000 2.224 65 E HA 0.677 5.263 4.350 0.034 -0.215 0.265 65 E C -1.693 174.925 176.600 0.031 0.000 0.878 65 E CA -1.837 54.576 56.400 0.021 0.000 0.759 65 E CB 3.798 33.499 29.700 0.001 0.000 1.164 65 E HN -0.095 8.269 8.360 0.005 0.000 0.414 66 I N 5.248 125.857 120.570 0.065 0.000 2.420 66 I HA 0.287 4.486 4.170 0.047 0.000 0.282 66 I C 0.008 176.200 176.117 0.124 0.000 1.019 66 I CA -0.699 60.645 61.300 0.074 0.000 1.130 66 I CB 1.640 39.680 38.000 0.068 0.000 1.262 66 I HN 0.937 9.091 8.210 0.094 0.113 0.454 67 C N 9.316 128.664 119.300 0.080 0.000 4.268 67 C HA -0.321 4.166 4.460 0.045 0.000 0.299 67 C C 0.885 175.887 174.990 0.020 0.000 1.429 67 C CA 1.445 60.516 59.018 0.088 0.000 2.018 67 C CB -2.937 24.891 27.740 0.146 0.000 1.277 67 C HN 0.776 9.036 8.230 0.050 0.000 0.767 68 G N -2.109 106.666 108.800 -0.041 0.000 2.205 68 G HA2 -0.440 3.458 3.960 -0.103 0.000 0.261 68 G HA3 -0.440 3.389 3.960 -0.219 0.000 0.261 68 G C -0.545 174.186 174.900 -0.282 0.000 0.980 68 G CA 0.212 45.215 45.100 -0.162 0.000 0.632 68 G HN 0.307 8.591 8.290 -0.006 0.003 0.533 69 H N 2.879 121.950 119.070 0.001 0.000 2.517 69 H HA 0.102 4.659 4.556 0.002 0.000 0.317 69 H C -0.693 174.636 175.328 0.001 0.000 1.080 69 H CA -0.516 55.533 56.048 0.002 0.000 1.301 69 H CB 0.913 30.677 29.762 0.003 0.000 1.425 69 H HN 0.225 8.372 8.280 0.100 0.193 0.471 70 K N 5.136 125.585 120.400 0.082 0.000 2.270 70 K HA 0.442 4.988 4.320 0.041 -0.202 0.276 70 K C -1.150 175.487 176.600 0.062 0.000 1.023 70 K CA 0.326 56.644 56.287 0.052 0.000 0.955 70 K CB 1.290 33.807 32.500 0.028 0.000 0.975 70 K HN 0.499 8.789 8.250 0.066 0.000 0.471 71 A N 1.993 124.839 122.820 0.043 0.000 2.539 71 A HA 0.653 5.093 4.320 0.036 -0.099 0.296 71 A C -2.468 175.133 177.584 0.027 0.000 1.073 71 A CA -1.578 50.480 52.037 0.035 0.000 0.700 71 A CB 4.187 23.207 19.000 0.033 0.000 1.296 71 A HN 0.899 8.972 8.150 0.035 0.098 0.405 72 I N 0.650 121.236 120.570 0.026 0.000 2.468 72 I HA 0.826 5.249 4.170 0.025 -0.238 0.285 72 I C -0.163 175.972 176.117 0.030 0.000 1.039 72 I CA -1.265 60.050 61.300 0.026 0.000 1.074 72 I CB 2.064 40.079 38.000 0.025 0.000 1.228 72 I HN 0.248 8.825 8.210 0.026 -0.351 0.436 73 G N 6.036 114.857 108.800 0.035 0.000 2.489 73 G HA2 0.166 4.149 3.960 0.039 0.000 0.305 73 G HA3 0.166 4.146 3.960 0.034 0.000 0.305 73 G C -2.889 172.043 174.900 0.052 0.000 1.311 73 G CA 0.302 45.425 45.100 0.039 0.000 0.813 73 G HN 0.575 8.787 8.290 0.035 0.099 0.480 74 T N 1.751 116.338 114.554 0.056 0.000 2.856 74 T HA 0.500 5.073 4.350 0.098 -0.164 0.292 74 T C -0.460 174.284 174.700 0.073 0.000 0.980 74 T CA 1.012 63.158 62.100 0.076 0.000 1.091 74 T CB 0.879 69.788 68.868 0.068 0.000 0.936 74 T HN 0.019 8.287 8.240 0.047 0.000 0.503 75 V N 6.579 126.555 119.914 0.103 0.000 2.577 75 V HA 0.127 4.282 4.120 0.059 0.000 0.303 75 V C -1.926 174.252 176.094 0.140 0.000 1.042 75 V CA -0.807 61.545 62.300 0.088 0.000 0.872 75 V CB 3.587 35.440 31.823 0.049 0.000 0.998 75 V HN 0.870 9.149 8.190 0.148 0.000 0.423 76 L N 6.393 127.672 121.223 0.094 0.000 2.307 76 L HA 0.741 5.359 4.340 0.127 -0.202 0.282 76 L C -1.011 175.896 176.870 0.062 0.000 1.051 76 L CA -1.074 53.819 54.840 0.090 0.000 0.804 76 L CB 1.432 43.524 42.059 0.056 0.000 1.197 76 L HN 0.516 8.783 8.230 0.061 0.000 0.431 77 V N 2.325 122.273 119.914 0.058 0.000 2.487 77 V HA 0.819 5.127 4.120 -0.009 -0.194 0.298 77 V C -0.660 175.404 176.094 -0.050 0.000 1.028 77 V CA -1.427 60.874 62.300 0.002 0.000 0.860 77 V CB 2.274 34.112 31.823 0.024 0.000 0.991 77 V HN 0.577 8.809 8.190 0.070 0.000 0.427 78 G N 5.029 113.802 108.800 -0.045 0.000 2.430 78 G HA2 0.307 4.222 3.960 -0.076 0.000 0.300 78 G HA3 0.307 4.243 3.960 -0.040 0.000 0.300 78 G C -3.359 171.520 174.900 -0.035 0.000 1.330 78 G CA 0.425 45.494 45.100 -0.051 0.000 0.813 78 G HN 0.701 8.970 8.290 -0.035 0.000 0.487 79 P HA 0.062 4.469 4.420 -0.023 0.000 0.226 79 P C -1.561 175.729 177.300 -0.016 0.000 1.783 79 P CA -0.759 62.329 63.100 -0.020 0.000 0.980 79 P CB -1.550 30.141 31.700 -0.015 0.000 1.967 80 T N 3.251 117.794 114.554 -0.018 0.000 2.869 80 T HA 0.171 4.512 4.350 -0.016 0.000 0.295 80 T C -0.607 174.083 174.700 -0.017 0.000 0.987 80 T CA -3.174 58.916 62.100 -0.017 0.000 1.109 80 T CB 1.287 70.145 68.868 -0.016 0.000 0.932 80 T HN -0.320 7.833 8.240 -0.021 0.075 0.518 81 P HA -0.075 4.337 4.420 -0.014 0.000 0.216 81 P C -1.490 175.802 177.300 -0.014 0.000 1.150 81 P CA 1.083 64.174 63.100 -0.015 0.000 0.837 81 P CB 0.214 31.904 31.700 -0.016 0.000 0.786 82 V N -3.474 116.430 119.914 -0.015 0.000 3.049 82 V HA 0.188 4.300 4.120 -0.013 0.000 0.309 82 V C -2.560 173.525 176.094 -0.015 0.000 1.148 82 V CA -2.882 59.410 62.300 -0.014 0.000 0.990 82 V CB 2.953 34.768 31.823 -0.014 0.000 1.039 82 V HN -0.707 7.453 8.190 -0.017 0.020 0.430 83 N N 5.703 124.395 118.700 -0.014 0.000 2.497 83 N HA 0.238 5.124 4.740 -0.015 -0.155 0.271 83 N C -0.763 174.740 175.510 -0.011 0.000 1.142 83 N CA 0.732 53.774 53.050 -0.014 0.000 0.965 83 N CB 0.680 39.159 38.487 -0.014 0.000 1.077 83 N HN 0.452 8.825 8.380 -0.013 0.000 0.462 84 I N 3.902 124.466 120.570 -0.010 0.000 2.436 84 I HA 0.276 4.564 4.170 -0.011 -0.125 0.289 84 I C -1.526 174.587 176.117 -0.006 0.000 1.010 84 I CA -0.714 60.581 61.300 -0.010 0.000 1.098 84 I CB 3.258 41.251 38.000 -0.012 0.000 1.266 84 I HN 0.991 9.087 8.210 -0.010 0.108 0.434 85 I N 7.239 127.806 120.570 -0.005 0.000 2.307 85 I HA 0.286 4.457 4.170 0.001 0.000 0.289 85 I C -0.610 175.506 176.117 -0.003 0.000 1.021 85 I CA -3.088 58.211 61.300 -0.002 0.000 1.224 85 I CB -1.265 36.735 38.000 -0.000 0.000 1.376 85 I HN 0.974 9.072 8.210 -0.007 0.108 0.470 86 G N 5.111 113.911 108.800 0.000 0.000 2.557 86 G HA2 0.550 4.691 3.960 -0.005 0.000 0.302 86 G HA3 0.550 4.659 3.960 0.001 -0.149 0.302 86 G C 0.379 175.280 174.900 0.001 0.000 1.311 86 G CA -1.597 43.503 45.100 -0.001 0.000 1.030 86 G HN 0.089 8.381 8.290 0.004 0.000 0.509 87 R N -0.854 119.647 120.500 0.000 0.000 2.152 87 R HA -0.411 3.928 4.340 -0.002 0.000 0.232 87 R C 2.097 178.399 176.300 0.004 0.000 1.117 87 R CA 4.222 60.323 56.100 0.001 0.000 0.981 87 R CB -0.208 30.093 30.300 0.001 0.000 0.870 87 R HN 0.629 8.794 8.270 -0.001 0.106 0.451 88 N N -0.238 118.467 118.700 0.009 0.000 2.137 88 N HA -0.266 4.481 4.740 0.012 0.000 0.190 88 N C 0.942 176.459 175.510 0.012 0.000 1.017 88 N CA 2.960 56.018 53.050 0.013 0.000 0.859 88 N CB -0.767 37.731 38.487 0.019 0.000 1.002 88 N HN -0.486 7.876 8.380 0.010 0.024 0.428 89 L N -2.134 119.095 121.223 0.011 0.000 2.408 89 L HA 0.131 4.479 4.340 0.013 0.000 0.215 89 L C 1.546 178.418 176.870 0.002 0.000 1.081 89 L CA 0.690 55.536 54.840 0.010 0.000 0.840 89 L CB 0.382 42.449 42.059 0.013 0.000 1.002 89 L HN -0.811 7.416 8.230 0.009 0.008 0.468 90 L N -0.311 120.910 121.223 -0.003 0.000 2.079 90 L HA -0.444 3.884 4.340 -0.019 0.000 0.210 90 L C 1.890 178.749 176.870 -0.018 0.000 1.081 90 L CA 3.609 58.441 54.840 -0.013 0.000 0.752 90 L CB -0.623 41.428 42.059 -0.014 0.000 0.896 90 L HN 0.138 8.368 8.230 -0.001 0.000 0.433 91 T N -3.618 110.930 114.554 -0.010 0.000 2.915 91 T HA -0.253 4.088 4.350 -0.015 0.000 0.269 91 T C 2.683 177.377 174.700 -0.010 0.000 1.071 91 T CA 3.057 65.151 62.100 -0.010 0.000 1.132 91 T CB -0.448 68.418 68.868 -0.003 0.000 0.878 91 T HN -0.261 7.976 8.240 -0.004 0.000 0.479 92 Q N 1.066 120.864 119.800 -0.003 0.000 2.119 92 Q HA -0.193 4.150 4.340 0.005 0.000 0.201 92 Q C 1.495 177.493 176.000 -0.003 0.000 0.972 92 Q CA 2.601 58.406 55.803 0.003 0.000 0.847 92 Q CB -0.150 28.596 28.738 0.015 0.000 0.903 92 Q HN -0.646 7.508 8.270 -0.001 0.116 0.433 93 I N -9.652 110.905 120.570 -0.022 0.000 3.684 93 I HA 0.062 4.212 4.170 -0.033 0.000 0.304 93 I C -0.026 176.019 176.117 -0.120 0.000 1.278 93 I CA -0.408 60.850 61.300 -0.070 0.000 1.272 93 I CB -0.027 37.918 38.000 -0.092 0.000 1.029 93 I HN -0.830 7.369 8.210 -0.019 0.000 0.458 94 G N -0.361 108.398 108.800 -0.069 0.000 2.160 94 G HA2 -0.394 3.541 3.960 -0.040 0.000 0.244 94 G HA3 -0.394 3.524 3.960 -0.070 0.000 0.244 94 G C -0.254 174.603 174.900 -0.071 0.000 1.022 94 G CA 0.221 45.283 45.100 -0.064 0.000 0.741 94 G HN -0.582 7.481 8.290 -0.043 0.201 0.508 95 C N 0.163 119.423 119.300 -0.066 0.000 2.601 95 C HA -0.053 4.367 4.460 -0.067 0.000 0.409 95 C C -0.841 174.131 174.990 -0.031 0.000 1.293 95 C CA 0.334 59.319 59.018 -0.055 0.000 2.101 95 C CB 1.080 28.789 27.740 -0.051 0.000 2.639 95 C HN -0.137 8.058 8.230 -0.059 0.000 0.592 96 T N 5.948 120.488 114.554 -0.023 0.000 2.906 96 T HA 0.228 4.574 4.350 -0.007 0.000 0.295 96 T C -1.024 173.680 174.700 0.006 0.000 1.075 96 T CA -1.336 60.759 62.100 -0.009 0.000 1.005 96 T CB 1.662 70.522 68.868 -0.014 0.000 1.136 96 T HN 0.086 8.310 8.240 -0.026 0.000 0.498 97 L N 1.282 122.521 121.223 0.027 0.000 2.307 97 L HA 0.177 4.549 4.340 0.054 0.000 0.282 97 L C -0.630 176.288 176.870 0.081 0.000 1.051 97 L CA -0.230 54.650 54.840 0.067 0.000 0.804 97 L CB 0.509 42.633 42.059 0.108 0.000 1.197 97 L HN -0.002 8.242 8.230 0.024 0.000 0.431 98 N N 1.902 120.668 118.700 0.109 0.000 2.225 98 N HA 0.355 5.073 4.740 -0.038 0.000 0.298 98 N C -1.457 174.173 175.510 0.200 0.000 1.076 98 N CA -0.298 52.789 53.050 0.062 0.000 0.792 98 N CB 2.749 41.245 38.487 0.015 0.000 1.498 98 N HN 0.207 8.652 8.380 0.109 0.000 0.474 99 F N 0.000 119.939 119.950 -0.018 0.000 2.286 99 F HA 0.000 4.520 4.527 -0.012 0.000 0.279 99 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 99 F CB 0.000 38.984 39.000 -0.026 0.000 1.145 99 F HN 0.000 8.117 8.300 -0.304 0.000 0.574