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 2l01_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKMLKEKAGA LAGQIWEALN GTEGLTQKQI KKATKLKADK DFFLGLGWLL DATA SEQUENCE REDKVVTSEV EGEIFVKLVL EHHHHHH 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 M HA 0.000 4.480 4.480 0.000 0.000 0.000 1 M C 0.000 176.299 176.300 -0.002 0.000 0.000 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.000 1 M CB 0.000 32.601 32.600 0.002 0.000 0.000 2 K N 3.000 123.398 120.400 -0.004 0.000 2.389 2 K HA 0.265 4.725 4.320 -0.011 -0.146 0.261 2 K C -0.518 176.077 176.600 -0.008 0.000 1.014 2 K CA -0.559 55.723 56.287 -0.009 0.000 0.920 2 K CB 0.942 33.435 32.500 -0.012 0.000 1.149 2 K HN 0.057 8.305 8.250 -0.003 0.000 0.444 3 M N 3.514 123.109 119.600 -0.009 0.000 2.250 3 M HA 0.095 4.576 4.480 0.002 0.000 0.344 3 M C 1.189 177.480 176.300 -0.015 0.000 1.150 3 M CA -1.458 53.840 55.300 -0.004 0.000 1.147 3 M CB 0.620 33.224 32.600 0.007 0.000 1.498 3 M HN 0.226 8.815 8.290 -0.010 -0.305 0.461 4 L N 2.812 124.032 121.223 -0.005 0.000 2.450 4 L HA -0.286 4.042 4.340 -0.020 0.000 0.224 4 L C 2.196 179.051 176.870 -0.026 0.000 1.149 4 L CA 2.354 57.188 54.840 -0.010 0.000 0.816 4 L CB -1.143 40.922 42.059 0.010 0.000 0.932 4 L HN 0.531 8.763 8.230 0.004 0.000 0.449 5 K N -0.012 120.379 120.400 -0.015 0.000 2.057 5 K HA -0.324 3.995 4.320 -0.002 0.000 0.206 5 K C 1.773 178.249 176.600 -0.205 0.000 1.050 5 K CA 3.029 59.294 56.287 -0.038 0.000 0.935 5 K CB -0.319 32.220 32.500 0.064 0.000 0.715 5 K HN 0.357 8.556 8.250 0.004 0.053 0.439 6 E N -1.276 118.839 120.200 -0.143 0.000 2.077 6 E HA -0.366 3.851 4.350 -0.222 0.000 0.193 6 E C 2.239 178.722 176.600 -0.195 0.000 0.989 6 E CA 2.804 59.101 56.400 -0.172 0.000 0.800 6 E CB -0.333 29.311 29.700 -0.094 0.000 0.746 6 E HN -0.570 7.743 8.360 -0.079 0.000 0.452 7 K N -0.370 119.947 120.400 -0.139 0.000 2.009 7 K HA -0.330 3.928 4.320 -0.105 0.000 0.210 7 K C 2.057 178.555 176.600 -0.169 0.000 1.049 7 K CA 2.995 59.210 56.287 -0.119 0.000 0.929 7 K CB -0.003 32.457 32.500 -0.068 0.000 0.714 7 K HN -0.831 7.356 8.250 -0.104 0.000 0.440 8 A N -2.540 120.161 122.820 -0.198 0.000 2.024 8 A HA -0.241 4.002 4.320 -0.128 0.000 0.220 8 A C 2.175 179.469 177.584 -0.483 0.000 1.164 8 A CA 2.712 54.611 52.037 -0.230 0.000 0.643 8 A CB -0.633 18.292 19.000 -0.125 0.000 0.806 8 A HN -0.208 7.778 8.150 -0.165 0.065 0.451 9 G N -2.818 105.543 108.800 -0.732 0.000 2.403 9 G HA2 -0.289 2.786 3.960 -1.476 0.000 0.216 9 G HA3 -0.289 3.131 3.960 -0.901 0.000 0.216 9 G C 0.734 175.366 174.900 -0.446 0.000 1.154 9 G CA 1.175 45.721 45.100 -0.924 0.000 0.784 9 G HN -0.112 7.693 8.290 -0.603 0.123 0.538 10 A N 2.267 124.916 122.820 -0.285 0.000 1.930 10 A HA -0.136 4.099 4.320 -0.140 0.000 0.217 10 A C 2.036 179.554 177.584 -0.110 0.000 1.175 10 A CA 2.568 54.510 52.037 -0.158 0.000 0.627 10 A CB -0.736 18.194 19.000 -0.116 0.000 0.815 10 A HN -0.597 7.378 8.150 -0.291 0.000 0.443 11 L N -2.463 118.690 121.223 -0.117 0.000 2.046 11 L HA -0.386 4.096 4.340 -0.028 -0.159 0.208 11 L C 2.082 178.935 176.870 -0.028 0.000 1.077 11 L CA 2.730 57.536 54.840 -0.057 0.000 0.747 11 L CB -0.500 41.528 42.059 -0.052 0.000 0.896 11 L HN -0.198 7.939 8.230 -0.156 0.000 0.432 12 A N -1.441 121.331 122.820 -0.079 0.000 1.908 12 A HA -0.297 4.179 4.320 0.080 -0.108 0.218 12 A C 2.129 179.762 177.584 0.082 0.000 1.181 12 A CA 3.044 55.088 52.037 0.012 0.000 0.627 12 A CB -1.030 17.934 19.000 -0.059 0.000 0.818 12 A HN -0.137 7.902 8.150 -0.185 0.000 0.445 13 G N -2.075 106.731 108.800 0.010 0.000 2.459 13 G HA2 -0.440 3.559 3.960 0.064 0.000 0.217 13 G HA3 -0.440 3.525 3.960 0.007 0.000 0.217 13 G C 1.316 176.308 174.900 0.154 0.000 1.183 13 G CA 1.887 47.024 45.100 0.062 0.000 0.776 13 G HN -0.432 7.813 8.290 -0.074 0.000 0.552 14 Q N 1.236 121.091 119.800 0.091 0.000 2.167 14 Q HA -0.244 4.282 4.340 0.099 -0.126 0.202 14 Q C 2.660 178.725 176.000 0.108 0.000 0.970 14 Q CA 2.320 58.177 55.803 0.089 0.000 0.855 14 Q CB -0.405 28.359 28.738 0.044 0.000 0.911 14 Q HN -0.702 7.595 8.270 0.045 0.000 0.438 15 I N 0.722 121.366 120.570 0.124 0.000 2.252 15 I HA -0.387 3.849 4.170 0.110 0.000 0.245 15 I C 1.836 178.041 176.117 0.146 0.000 1.102 15 I CA 3.693 65.073 61.300 0.133 0.000 1.385 15 I CB -0.149 37.935 38.000 0.140 0.000 1.064 15 I HN -0.457 7.820 8.210 0.111 0.000 0.414 16 W N 0.573 121.889 121.300 0.026 0.000 2.338 16 W HA -0.497 4.175 4.660 0.021 0.000 0.304 16 W C 1.629 178.157 176.519 0.015 0.000 1.212 16 W CA 4.689 62.048 57.345 0.023 0.000 1.264 16 W CB 0.241 29.721 29.460 0.032 0.000 1.142 16 W HN -0.193 8.191 8.180 0.339 0.000 0.512 17 E N -3.502 116.836 120.200 0.231 0.000 2.204 17 E HA -0.419 3.913 4.350 -0.031 0.000 0.194 17 E C 0.929 177.491 176.600 -0.063 0.000 0.989 17 E CA 2.241 58.686 56.400 0.075 0.000 0.824 17 E CB -0.471 29.337 29.700 0.180 0.000 0.756 17 E HN -0.344 8.229 8.360 0.355 0.000 0.477 18 A N -2.246 120.552 122.820 -0.037 0.000 1.929 18 A HA -0.136 4.156 4.320 -0.047 0.000 0.216 18 A C 1.283 178.798 177.584 -0.115 0.000 1.176 18 A CA 2.093 54.098 52.037 -0.055 0.000 0.628 18 A CB 0.277 19.268 19.000 -0.014 0.000 0.816 18 A HN -0.556 7.488 8.150 0.018 0.116 0.444 19 L N -5.517 115.599 121.223 -0.178 0.000 2.418 19 L HA -0.094 4.140 4.340 -0.176 0.000 0.218 19 L C -0.022 176.633 176.870 -0.358 0.000 1.125 19 L CA 0.370 55.065 54.840 -0.241 0.000 0.835 19 L CB -0.111 41.806 42.059 -0.236 0.000 0.953 19 L HN -0.673 7.376 8.230 -0.159 0.085 0.454 20 N N -1.054 117.353 118.700 -0.488 0.000 2.470 20 N HA -0.138 4.275 4.740 -0.545 0.000 0.268 20 N C 0.516 175.874 175.510 -0.253 0.000 1.136 20 N CA 1.484 54.222 53.050 -0.520 0.000 0.961 20 N CB 0.702 38.734 38.487 -0.759 0.000 1.067 20 N HN -0.557 7.398 8.380 -0.465 0.147 0.468 21 G N 2.772 111.462 108.800 -0.184 0.000 2.175 21 G HA2 -0.302 3.609 3.960 -0.081 0.000 0.244 21 G HA3 -0.302 3.605 3.960 -0.088 0.000 0.244 21 G C -0.587 174.264 174.900 -0.082 0.000 0.982 21 G CA 0.186 45.224 45.100 -0.103 0.000 0.641 21 G HN 0.412 8.581 8.290 -0.202 0.000 0.527 22 T N 0.132 114.626 114.554 -0.100 0.000 2.907 22 T HA 0.295 4.618 4.350 -0.045 0.000 0.290 22 T C -1.035 173.626 174.700 -0.064 0.000 1.066 22 T CA -1.848 60.212 62.100 -0.067 0.000 1.012 22 T CB 1.746 70.577 68.868 -0.061 0.000 1.184 22 T HN -0.769 7.314 8.240 -0.142 0.072 0.522 23 E N 0.255 120.439 120.200 -0.025 0.000 2.479 23 E HA 0.002 4.341 4.350 -0.017 0.000 0.193 23 E C -1.113 175.493 176.600 0.010 0.000 1.049 23 E CA -0.251 56.148 56.400 -0.001 0.000 0.870 23 E CB 0.187 29.904 29.700 0.029 0.000 0.944 23 E HN 0.277 8.631 8.360 -0.011 0.000 0.492 24 G N -1.057 107.730 108.800 -0.022 0.000 2.306 24 G HA2 -0.086 3.817 3.960 -0.262 0.000 0.340 24 G HA3 -0.086 3.823 3.960 -0.084 0.000 0.340 24 G C -2.383 172.532 174.900 0.026 0.000 1.630 24 G CA -0.371 44.664 45.100 -0.109 0.000 0.937 24 G HN -0.720 7.491 8.290 -0.030 0.061 0.693 25 L N 0.032 121.187 121.223 -0.113 0.000 2.371 25 L HA 0.498 4.923 4.340 0.141 0.000 0.262 25 L C -1.348 175.554 176.870 0.054 0.000 1.006 25 L CA -1.598 53.260 54.840 0.030 0.000 0.818 25 L CB 4.342 46.383 42.059 -0.030 0.000 1.354 25 L HN 0.187 8.225 8.230 -0.320 0.000 0.415 26 T N -4.198 110.446 114.554 0.151 0.000 2.862 26 T HA 0.285 4.880 4.350 0.178 -0.138 0.276 26 T C 1.111 175.766 174.700 -0.075 0.000 0.974 26 T CA -2.578 59.593 62.100 0.118 0.000 0.966 26 T CB 2.076 71.020 68.868 0.127 0.000 1.072 26 T HN -0.056 8.264 8.240 0.133 0.000 0.538 27 Q N 1.900 121.602 119.800 -0.164 0.000 2.112 27 Q HA -0.452 3.343 4.340 -0.908 0.000 0.206 27 Q C 2.297 178.041 176.000 -0.426 0.000 0.987 27 Q CA 4.184 59.677 55.803 -0.517 0.000 0.858 27 Q CB -0.121 28.357 28.738 -0.434 0.000 0.905 27 Q HN 0.499 8.761 8.270 -0.056 -0.025 0.420 28 K N -2.558 117.710 120.400 -0.219 0.000 2.057 28 K HA -0.365 3.848 4.320 -0.178 0.000 0.206 28 K C 2.448 178.969 176.600 -0.132 0.000 1.050 28 K CA 3.520 59.713 56.287 -0.156 0.000 0.935 28 K CB -0.170 32.277 32.500 -0.089 0.000 0.715 28 K HN -0.303 8.150 8.250 -0.154 -0.297 0.439 29 Q N -1.301 118.439 119.800 -0.101 0.000 2.172 29 Q HA -0.207 4.097 4.340 -0.060 0.000 0.200 29 Q C 2.637 178.587 176.000 -0.084 0.000 0.964 29 Q CA 2.765 58.526 55.803 -0.069 0.000 0.855 29 Q CB -0.256 28.464 28.738 -0.030 0.000 0.918 29 Q HN -0.440 7.776 8.270 -0.090 0.000 0.444 30 I N 0.655 121.150 120.570 -0.125 0.000 2.163 30 I HA -0.554 3.583 4.170 -0.055 0.000 0.240 30 I C 1.390 177.444 176.117 -0.105 0.000 1.081 30 I CA 4.468 65.706 61.300 -0.103 0.000 1.353 30 I CB -0.249 37.693 38.000 -0.096 0.000 1.054 30 I HN 0.301 8.415 8.210 -0.160 0.000 0.407 31 K N -1.309 118.973 120.400 -0.196 0.000 2.209 31 K HA -0.195 4.069 4.320 -0.094 0.000 0.204 31 K C 2.128 178.675 176.600 -0.088 0.000 1.048 31 K CA 2.580 58.779 56.287 -0.146 0.000 0.940 31 K CB -0.406 31.968 32.500 -0.210 0.000 0.729 31 K HN -0.221 7.845 8.250 -0.306 0.000 0.451 32 K N -0.100 120.249 120.400 -0.085 0.000 2.001 32 K HA -0.304 3.985 4.320 -0.052 0.000 0.208 32 K C 1.635 178.211 176.600 -0.040 0.000 1.048 32 K CA 2.507 58.761 56.287 -0.057 0.000 0.932 32 K CB -0.449 32.019 32.500 -0.054 0.000 0.715 32 K HN -0.544 7.529 8.250 -0.106 0.114 0.437 33 A N -4.141 118.655 122.820 -0.039 0.000 2.014 33 A HA -0.015 4.291 4.320 -0.024 0.000 0.218 33 A C 1.951 179.526 177.584 -0.015 0.000 1.163 33 A CA 2.537 54.558 52.037 -0.027 0.000 0.652 33 A CB -0.588 18.394 19.000 -0.030 0.000 0.808 33 A HN -0.348 7.773 8.150 -0.049 0.000 0.449 34 T N -6.288 108.259 114.554 -0.012 0.000 3.067 34 T HA -0.064 4.293 4.350 0.012 0.000 0.257 34 T C 0.133 174.831 174.700 -0.003 0.000 1.105 34 T CA 0.326 62.429 62.100 0.004 0.000 1.104 34 T CB 1.219 70.100 68.868 0.022 0.000 0.925 34 T HN -0.343 7.854 8.240 -0.023 0.029 0.498 35 K N -3.625 116.766 120.400 -0.015 0.000 3.391 35 K HA -0.364 3.943 4.320 -0.022 0.000 0.307 35 K C -0.960 175.628 176.600 -0.018 0.000 1.304 35 K CA 0.469 56.746 56.287 -0.017 0.000 0.904 35 K CB -2.761 29.732 32.500 -0.010 0.000 1.293 35 K HN -0.501 7.688 8.250 -0.022 0.049 0.470 36 L N 0.667 121.876 121.223 -0.023 0.000 2.562 36 L HA -0.186 4.146 4.340 -0.014 0.000 0.271 36 L C 0.695 177.544 176.870 -0.035 0.000 1.167 36 L CA 0.490 55.316 54.840 -0.024 0.000 0.917 36 L CB -0.088 41.957 42.059 -0.024 0.000 1.187 36 L HN -0.579 7.590 8.230 -0.024 0.046 0.482 37 K N 2.351 122.736 120.400 -0.024 0.000 2.148 37 K HA -0.226 4.079 4.320 -0.025 0.000 0.204 37 K C 0.118 176.703 176.600 -0.026 0.000 1.050 37 K CA 1.525 57.799 56.287 -0.022 0.000 0.942 37 K CB -0.184 32.308 32.500 -0.012 0.000 0.724 37 K HN 0.470 8.710 8.250 -0.017 0.000 0.446 38 A N -2.161 120.642 122.820 -0.028 0.000 2.475 38 A HA 0.377 4.679 4.320 -0.031 0.000 0.301 38 A C -0.682 176.861 177.584 -0.068 0.000 1.059 38 A CA -1.212 50.807 52.037 -0.029 0.000 0.710 38 A CB 2.360 21.362 19.000 0.003 0.000 1.288 38 A HN -0.441 7.669 8.150 -0.025 0.025 0.408 39 D N 2.147 122.481 120.400 -0.110 0.000 2.265 39 D HA -0.380 4.069 4.640 -0.318 0.000 0.208 39 D C 0.921 176.966 176.300 -0.425 0.000 0.977 39 D CA 2.425 56.245 54.000 -0.300 0.000 0.871 39 D CB -0.587 40.060 40.800 -0.256 0.000 0.925 39 D HN 0.408 8.738 8.370 -0.067 0.000 0.485 40 K N -2.181 118.193 120.400 -0.043 0.000 2.074 40 K HA -0.332 4.252 4.320 0.440 0.000 0.209 40 K C 2.406 179.058 176.600 0.087 0.000 1.048 40 K CA 2.933 59.313 56.287 0.155 0.000 0.926 40 K CB -0.691 31.886 32.500 0.129 0.000 0.713 40 K HN 0.266 8.477 8.250 0.009 0.045 0.444 41 D N -1.563 118.843 120.400 0.010 0.000 2.183 41 D HA -0.142 4.516 4.640 0.030 0.000 0.203 41 D C 1.820 178.122 176.300 0.002 0.000 0.969 41 D CA 3.060 57.069 54.000 0.014 0.000 0.842 41 D CB -0.240 40.564 40.800 0.008 0.000 0.957 41 D HN -0.708 7.646 8.370 -0.007 0.012 0.484 42 F N 1.968 121.777 119.950 -0.236 0.000 2.134 42 F HA -0.387 4.052 4.527 -0.146 0.000 0.299 42 F C 0.433 176.132 175.800 -0.170 0.000 1.097 42 F CA 3.359 61.197 58.000 -0.269 0.000 1.264 42 F CB 0.017 38.753 39.000 -0.440 0.000 1.001 42 F HN -0.821 7.355 8.300 -0.042 0.099 0.479 43 F N -3.236 116.673 119.950 -0.069 0.000 2.134 43 F HA -0.414 3.915 4.527 -0.330 0.000 0.299 43 F C 2.182 177.912 175.800 -0.117 0.000 1.097 43 F CA 3.345 61.254 58.000 -0.153 0.000 1.264 43 F CB -1.143 37.856 39.000 -0.002 0.000 1.001 43 F HN -0.444 7.604 8.300 -0.419 0.000 0.479 44 L N -1.458 119.835 121.223 0.118 0.000 2.027 44 L HA -0.322 4.089 4.340 0.119 0.000 0.206 44 L C 2.426 179.337 176.870 0.070 0.000 1.074 44 L CA 3.268 58.163 54.840 0.091 0.000 0.745 44 L CB -0.758 41.343 42.059 0.070 0.000 0.898 44 L HN -0.768 7.541 8.230 0.132 0.000 0.433 45 G N -1.874 106.928 108.800 0.002 0.000 2.421 45 G HA2 -0.332 3.824 3.960 0.027 0.000 0.216 45 G HA3 -0.332 3.621 3.960 -0.012 0.000 0.216 45 G C 1.221 176.139 174.900 0.030 0.000 1.171 45 G CA 1.875 46.983 45.100 0.012 0.000 0.775 45 G HN -0.447 7.831 8.290 -0.020 0.000 0.543 46 L N 1.835 122.970 121.223 -0.147 0.000 2.042 46 L HA -0.244 4.016 4.340 -0.132 0.000 0.210 46 L C 1.641 178.485 176.870 -0.043 0.000 1.076 46 L CA 2.495 57.212 54.840 -0.204 0.000 0.749 46 L CB -0.426 41.272 42.059 -0.600 0.000 0.893 46 L HN 0.002 8.074 8.230 -0.262 0.000 0.432 47 G N -2.915 105.888 108.800 0.005 0.000 2.432 47 G HA2 -0.322 3.642 3.960 0.006 0.000 0.219 47 G HA3 -0.322 3.677 3.960 0.064 0.000 0.219 47 G C 0.781 175.727 174.900 0.078 0.000 1.135 47 G CA 1.921 47.047 45.100 0.044 0.000 0.767 47 G HN -0.392 7.874 8.290 -0.009 0.019 0.550 48 W N 0.576 121.855 121.300 -0.035 0.000 2.518 48 W HA -0.117 4.529 4.660 -0.023 0.000 0.273 48 W C 0.639 177.149 176.519 -0.016 0.000 1.247 48 W CA 2.722 60.052 57.345 -0.025 0.000 1.288 48 W CB 0.271 29.716 29.460 -0.025 0.000 1.107 48 W HN -0.724 7.513 8.180 0.295 0.120 0.586 49 L N -1.186 120.145 121.223 0.180 0.000 2.156 49 L HA -0.300 4.136 4.340 0.159 0.000 0.208 49 L C 1.748 178.643 176.870 0.043 0.000 1.095 49 L CA 2.833 57.753 54.840 0.132 0.000 0.770 49 L CB -0.665 41.490 42.059 0.160 0.000 0.914 49 L HN -0.944 7.298 8.230 0.191 0.103 0.439 50 L N -2.764 118.463 121.223 0.006 0.000 2.093 50 L HA -0.310 4.028 4.340 -0.004 0.000 0.208 50 L C 2.486 179.315 176.870 -0.069 0.000 1.085 50 L CA 2.508 57.335 54.840 -0.021 0.000 0.755 50 L CB -0.545 41.502 42.059 -0.020 0.000 0.904 50 L HN -0.214 7.946 8.230 0.019 0.081 0.435 51 R N -2.395 118.020 120.500 -0.142 0.000 2.096 51 R HA -0.240 3.998 4.340 -0.168 0.000 0.235 51 R C 1.516 177.701 176.300 -0.192 0.000 1.127 51 R CA 2.481 58.447 56.100 -0.222 0.000 0.968 51 R CB -0.377 29.666 30.300 -0.430 0.000 0.861 51 R HN -0.515 7.668 8.270 -0.145 0.000 0.440 52 E N -3.311 116.786 120.200 -0.172 0.000 2.479 52 E HA 0.010 4.285 4.350 -0.125 0.000 0.193 52 E C -1.656 174.918 176.600 -0.042 0.000 1.049 52 E CA -0.360 55.972 56.400 -0.113 0.000 0.870 52 E CB 0.028 29.663 29.700 -0.108 0.000 0.944 52 E HN -0.501 7.755 8.360 -0.174 0.000 0.492 53 D N -4.104 116.281 120.400 -0.024 0.000 2.945 53 D HA -0.277 4.368 4.640 0.008 0.000 0.225 53 D C 0.029 176.359 176.300 0.050 0.000 1.158 53 D CA 1.540 55.545 54.000 0.008 0.000 0.805 53 D CB -1.529 39.270 40.800 -0.002 0.000 1.098 53 D HN -0.689 7.476 8.370 -0.042 0.180 0.426 54 K N -5.502 114.951 120.400 0.088 0.000 2.296 54 K HA -0.153 4.273 4.320 0.176 0.000 0.200 54 K C -0.352 176.343 176.600 0.159 0.000 1.048 54 K CA 1.831 58.228 56.287 0.183 0.000 0.966 54 K CB 0.714 33.398 32.500 0.307 0.000 0.754 54 K HN -0.288 7.973 8.250 0.069 0.030 0.466 55 V N -8.338 111.635 119.914 0.098 0.000 3.160 55 V HA 0.687 4.966 4.120 0.034 -0.139 0.310 55 V C -2.204 173.909 176.094 0.032 0.000 1.181 55 V CA -2.548 59.780 62.300 0.048 0.000 1.047 55 V CB 4.052 35.893 31.823 0.031 0.000 1.068 55 V HN -0.901 7.289 8.190 0.082 0.050 0.441 56 V N -0.087 119.834 119.914 0.012 0.000 2.588 56 V HA 0.491 4.634 4.120 0.038 0.000 0.304 56 V C -2.220 173.869 176.094 -0.009 0.000 1.042 56 V CA -2.850 59.468 62.300 0.030 0.000 0.877 56 V CB 3.412 35.294 31.823 0.098 0.000 0.996 56 V HN 0.673 8.850 8.190 -0.020 0.000 0.425 57 T N 4.497 119.066 114.554 0.025 0.000 2.829 57 T HA 0.818 5.339 4.350 0.001 -0.171 0.280 57 T C -0.435 174.316 174.700 0.085 0.000 0.999 57 T CA -2.010 60.112 62.100 0.036 0.000 0.983 57 T CB 1.839 70.735 68.868 0.045 0.000 0.968 57 T HN 0.093 8.359 8.240 0.043 0.000 0.446 58 S N 3.007 118.778 115.700 0.119 0.000 2.588 58 S HA 0.211 4.771 4.470 0.151 0.000 0.269 58 S C -2.693 172.011 174.600 0.173 0.000 1.157 58 S CA -0.291 58.008 58.200 0.165 0.000 0.824 58 S CB 2.566 65.886 63.200 0.200 0.000 1.126 58 S HN 0.164 8.544 8.310 0.116 0.000 0.464 59 E N 3.384 123.668 120.200 0.139 0.000 2.174 59 E HA 0.630 5.229 4.350 0.081 -0.201 0.282 59 E C -1.435 175.277 176.600 0.186 0.000 0.992 59 E CA -1.170 55.257 56.400 0.045 0.000 0.803 59 E CB 2.013 31.555 29.700 -0.263 0.000 1.090 59 E HN -0.054 8.303 8.360 0.156 0.096 0.396 60 V N 7.694 127.690 119.914 0.137 0.000 2.447 60 V HA 0.293 4.553 4.120 0.234 0.000 0.292 60 V C -0.627 175.514 176.094 0.078 0.000 1.021 60 V CA -0.827 61.540 62.300 0.111 0.000 0.850 60 V CB 1.930 33.692 31.823 -0.102 0.000 1.005 60 V HN 0.481 8.739 8.190 0.113 0.000 0.426 61 E N 7.105 127.376 120.200 0.119 0.000 2.586 61 E HA -0.369 4.042 4.350 0.102 0.000 0.259 61 E C -0.350 176.283 176.600 0.056 0.000 1.107 61 E CA 0.923 57.369 56.400 0.078 0.000 0.754 61 E CB -1.310 28.409 29.700 0.031 0.000 1.335 61 E HN 0.862 9.341 8.360 0.199 0.000 0.411 62 G N -5.761 103.069 108.800 0.050 0.000 2.195 62 G HA2 -0.410 3.553 3.960 0.005 0.000 0.246 62 G HA3 -0.410 3.569 3.960 0.030 0.000 0.246 62 G C -0.599 174.323 174.900 0.037 0.000 0.984 62 G CA -0.138 44.978 45.100 0.027 0.000 0.633 62 G HN -0.131 8.170 8.290 0.058 0.023 0.525 63 E N 1.087 121.316 120.200 0.049 0.000 2.266 63 E HA 0.205 4.589 4.350 0.055 0.000 0.277 63 E C -0.744 175.922 176.600 0.110 0.000 1.018 63 E CA -1.533 54.906 56.400 0.065 0.000 0.840 63 E CB 1.310 31.043 29.700 0.055 0.000 1.082 63 E HN -0.324 7.878 8.360 0.048 0.186 0.395 64 I N 3.753 124.406 120.570 0.138 0.000 2.372 64 I HA -0.168 4.115 4.170 0.187 0.000 0.298 64 I C -0.673 175.574 176.117 0.217 0.000 1.137 64 I CA 0.278 61.703 61.300 0.208 0.000 1.314 64 I CB -0.951 37.260 38.000 0.351 0.000 1.444 64 I HN 0.480 8.760 8.210 0.117 0.000 0.541 65 F N 10.266 130.246 119.950 0.050 0.000 2.421 65 F HA 0.155 4.816 4.527 0.007 -0.130 0.358 65 F C -2.191 173.628 175.800 0.030 0.000 1.115 65 F CA -1.174 56.832 58.000 0.010 0.000 1.160 65 F CB 1.346 40.314 39.000 -0.053 0.000 1.123 65 F HN 0.123 8.596 8.300 0.288 0.000 0.508 66 V N 7.855 127.462 119.914 -0.512 0.000 2.735 66 V HA 0.905 5.045 4.120 -0.311 -0.207 0.310 66 V C -1.926 173.818 176.094 -0.584 0.000 1.061 66 V CA -1.896 60.170 62.300 -0.389 0.000 0.913 66 V CB 3.297 35.086 31.823 -0.057 0.000 1.005 66 V HN 0.613 8.527 8.190 -0.460 0.000 0.428 67 K N 0.595 120.758 120.400 -0.395 0.000 2.575 67 K HA 0.396 4.551 4.320 -0.274 0.000 0.279 67 K C -2.067 174.451 176.600 -0.135 0.000 0.969 67 K CA -1.578 54.533 56.287 -0.293 0.000 0.868 67 K CB 3.202 35.501 32.500 -0.335 0.000 1.457 67 K HN -0.100 7.984 8.250 -0.276 0.000 0.426 68 L N 1.096 122.249 121.223 -0.116 0.000 2.485 68 L HA 0.059 4.601 4.340 -0.018 -0.212 0.275 68 L C 1.003 177.880 176.870 0.011 0.000 1.207 68 L CA 0.100 54.908 54.840 -0.053 0.000 0.855 68 L CB 0.296 42.291 42.059 -0.107 0.000 1.114 68 L HN 0.561 8.698 8.230 -0.155 0.000 0.485 69 V N 3.289 123.232 119.914 0.048 0.000 2.393 69 V HA -0.256 3.908 4.120 0.073 0.000 0.257 69 V C -0.120 176.003 176.094 0.049 0.000 1.040 69 V CA 1.598 63.933 62.300 0.058 0.000 1.097 69 V CB -0.953 30.904 31.823 0.057 0.000 1.101 69 V HN -0.203 8.025 8.190 0.063 0.000 0.479 70 L N 6.909 128.161 121.223 0.047 0.000 2.425 70 L HA 0.223 4.585 4.340 0.036 0.000 0.215 70 L C 0.576 177.454 176.870 0.014 0.000 1.065 70 L CA 0.296 55.158 54.840 0.036 0.000 0.842 70 L CB 0.708 42.794 42.059 0.045 0.000 1.033 70 L HN 0.067 8.339 8.230 0.069 0.000 0.474 71 E N -3.860 116.317 120.200 -0.037 0.000 2.407 71 E HA 0.119 4.460 4.350 -0.015 0.000 0.279 71 E C -1.652 174.751 176.600 -0.329 0.000 1.012 71 E CA -1.006 55.323 56.400 -0.118 0.000 0.800 71 E CB 3.030 32.654 29.700 -0.126 0.000 1.276 71 E HN -0.510 7.835 8.360 -0.026 0.000 0.452 72 H N 1.385 120.274 119.070 -0.301 0.000 2.707 72 H HA 0.122 4.541 4.556 -0.228 0.000 0.359 72 H C -0.636 174.426 175.328 -0.443 0.000 1.113 72 H CA 0.040 55.919 56.048 -0.281 0.000 1.422 72 H CB 0.682 30.375 29.762 -0.116 0.000 1.443 72 H HN 0.103 8.464 8.280 0.135 0.000 0.591 73 H N 3.317 122.352 119.070 -0.059 0.000 2.840 73 H HA 0.363 4.892 4.556 -0.045 0.000 0.340 73 H C -0.484 174.828 175.328 -0.026 0.000 1.004 73 H CA -0.392 55.639 56.048 -0.029 0.000 1.288 73 H CB 2.044 31.826 29.762 0.034 0.000 1.607 73 H HN 0.045 8.288 8.280 -0.062 0.000 0.522 74 H N 2.030 121.246 119.070 0.244 0.000 2.507 74 H HA 0.224 4.929 4.556 0.248 0.000 0.294 74 H C -0.696 174.799 175.328 0.278 0.000 1.064 74 H CA -0.153 56.047 56.048 0.253 0.000 1.138 74 H CB 0.923 30.817 29.762 0.220 0.000 1.515 74 H HN 0.351 8.872 8.280 0.401 0.000 0.547 75 H N 3.102 122.298 119.070 0.210 0.000 3.513 75 H HA -0.151 4.401 4.556 -0.007 0.000 0.253 75 H C -0.745 174.649 175.328 0.109 0.000 1.514 75 H CA -0.640 55.458 56.048 0.084 0.000 1.565 75 H CB -1.187 28.606 29.762 0.052 0.000 1.776 75 H HN 0.080 8.512 8.280 0.396 0.086 0.562 76 H N 4.221 123.355 119.070 0.106 0.000 3.118 76 H HA 0.125 4.775 4.556 0.157 0.000 0.266 76 H C -1.374 174.044 175.328 0.149 0.000 1.465 76 H CA -0.636 55.485 56.048 0.123 0.000 1.460 76 H CB -1.725 28.094 29.762 0.095 0.000 1.661 76 H HN 0.006 8.112 8.280 -0.268 0.014 0.516 77 H N 0.000 119.130 119.070 0.101 0.000 0.000 77 H HA 0.000 4.589 4.556 0.055 0.000 0.000 77 H CA 0.000 56.091 56.048 0.071 0.000 0.000 77 H CB 0.000 29.759 29.762 -0.004 0.000 0.000 77 H HN 0.000 8.459 8.280 0.299 0.000 0.000