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 1abt_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVcHTTATSP ISAVTcPPGE NLcYRKMWcD AFcSSRGKVV ELGcAATcPS DATA SEQUENCE KKPYEEVTcc STDKcNPHPK QRPG 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 I HA 0.000 4.157 4.170 -0.022 0.000 0.000 1 I C 0.000 176.134 176.117 0.029 0.000 0.000 1 I CA 0.000 61.300 61.300 -0.000 0.000 0.000 1 I CB 0.000 37.992 38.000 -0.014 0.000 0.000 2 V N 3.825 123.744 119.914 0.009 0.000 2.221 2 V HA 0.297 4.573 4.120 0.011 -0.149 0.258 2 V C -1.319 174.768 176.094 -0.012 0.000 1.179 2 V CA -1.145 61.157 62.300 0.003 0.000 1.022 2 V CB -2.416 29.404 31.823 -0.007 0.000 1.228 2 V HN -0.208 7.980 8.190 -0.004 0.000 0.487 3 c N 4.549 123.160 118.600 0.018 0.000 4.337 3 c HA 0.479 5.101 4.570 -0.141 -0.136 0.261 3 c C 0.282 174.189 174.090 -0.305 0.000 4.123 3 c CA -0.970 55.331 56.329 -0.047 0.000 1.751 3 c CB 2.721 45.306 42.510 0.124 0.000 4.928 3 c HN -0.262 8.024 8.230 0.093 0.000 0.515 4 H N 1.217 120.489 119.070 0.337 0.000 2.983 4 H HA 0.098 4.670 4.556 0.027 0.000 0.222 4 H C -0.358 174.775 175.328 -0.324 0.000 1.828 4 H CA -0.817 55.258 56.048 0.045 0.000 1.309 4 H CB -2.046 27.770 29.762 0.090 0.000 1.644 4 H HN 0.349 8.838 8.280 0.348 0.000 0.561 5 T N 4.215 118.629 114.554 -0.234 0.000 2.769 5 T HA -0.077 3.997 4.350 -0.460 0.000 0.293 5 T C 0.566 175.146 174.700 -0.201 0.000 0.931 5 T CA 1.969 63.934 62.100 -0.225 0.000 1.139 5 T CB 0.250 69.109 68.868 -0.015 0.000 0.881 5 T HN -0.219 7.856 8.240 -0.154 0.072 0.532 6 T N 3.662 118.058 114.554 -0.264 0.000 3.145 6 T HA 0.248 4.887 4.350 -0.111 -0.355 0.255 6 T C -0.682 173.967 174.700 -0.086 0.000 1.039 6 T CA -0.621 61.388 62.100 -0.152 0.000 0.928 6 T CB 0.062 68.837 68.868 -0.155 0.000 1.029 6 T HN -0.116 7.865 8.240 -0.431 0.000 0.554 7 A N 1.970 124.754 122.820 -0.060 0.000 2.805 7 A HA 0.055 4.364 4.320 -0.017 0.000 0.301 7 A C -0.748 176.825 177.584 -0.019 0.000 1.557 7 A CA -0.104 51.921 52.037 -0.020 0.000 1.254 7 A CB -1.216 17.791 19.000 0.011 0.000 1.114 7 A HN -0.257 7.783 8.150 -0.073 0.066 0.553 8 T N -2.321 112.219 114.554 -0.023 0.000 4.131 8 T HA -0.437 3.900 4.350 -0.021 0.000 0.347 8 T C -1.308 173.377 174.700 -0.025 0.000 0.755 8 T CA 1.167 63.254 62.100 -0.021 0.000 1.936 8 T CB -2.318 66.543 68.868 -0.012 0.000 1.861 8 T HN -0.237 7.967 8.240 -0.026 0.021 0.863 9 S N 0.343 116.022 115.700 -0.035 0.000 2.562 9 S HA 0.241 4.694 4.470 -0.029 0.000 0.274 9 S C -2.412 172.161 174.600 -0.045 0.000 1.160 9 S CA -1.660 56.517 58.200 -0.037 0.000 0.933 9 S CB 2.446 65.622 63.200 -0.041 0.000 1.100 9 S HN -0.775 7.510 8.310 -0.042 0.000 0.468 10 P HA 0.077 4.473 4.420 -0.040 0.000 0.256 10 P C -1.173 176.114 177.300 -0.022 0.000 1.688 10 P CA -0.280 62.800 63.100 -0.033 0.000 1.162 10 P CB -1.297 30.385 31.700 -0.030 0.000 1.870 11 I N -2.417 118.135 120.570 -0.030 0.000 6.679 11 I HA -0.519 3.832 4.170 -0.040 -0.205 0.126 11 I C -1.182 174.946 176.117 0.019 0.000 1.811 11 I CA 1.250 62.555 61.300 0.009 0.000 2.117 11 I CB -2.557 35.490 38.000 0.078 0.000 3.492 11 I HN -0.152 7.986 8.210 -0.055 0.039 0.193 12 S N 0.568 116.241 115.700 -0.046 0.000 2.501 12 S HA 0.244 4.700 4.470 -0.023 0.000 0.301 12 S C -0.503 174.045 174.600 -0.087 0.000 1.096 12 S CA -1.896 56.276 58.200 -0.046 0.000 1.063 12 S CB 2.159 65.341 63.200 -0.030 0.000 1.042 12 S HN -0.283 7.986 8.310 -0.067 0.000 0.494 13 A N 5.552 128.321 122.820 -0.085 0.000 2.897 13 A HA 0.083 4.569 4.320 -0.105 -0.229 0.287 13 A C -0.824 176.738 177.584 -0.036 0.000 1.748 13 A CA -0.215 51.774 52.037 -0.080 0.000 1.397 13 A CB -0.799 18.161 19.000 -0.067 0.000 1.049 13 A HN 0.410 8.525 8.150 -0.059 0.000 0.592 14 V N 5.369 125.267 119.914 -0.027 0.000 2.487 14 V HA 0.182 4.297 4.120 -0.008 0.000 0.298 14 V C -0.777 175.324 176.094 0.012 0.000 1.028 14 V CA -1.929 60.366 62.300 -0.008 0.000 0.860 14 V CB 3.361 35.178 31.823 -0.011 0.000 0.991 14 V HN -0.335 7.798 8.190 -0.036 0.036 0.427 15 T N 3.522 118.083 114.554 0.011 0.000 2.933 15 T HA -0.088 4.345 4.350 0.025 -0.068 0.263 15 T C 0.051 174.765 174.700 0.023 0.000 0.925 15 T CA -0.189 61.922 62.100 0.018 0.000 1.156 15 T CB -1.337 67.536 68.868 0.009 0.000 0.916 15 T HN 0.146 8.388 8.240 0.004 0.000 0.601 16 c N 5.362 123.986 118.600 0.041 0.000 2.648 16 c HA 0.147 4.735 4.570 0.030 0.000 0.406 16 c C 0.087 174.195 174.090 0.031 0.000 1.406 16 c CA -2.626 53.729 56.329 0.043 0.000 1.610 16 c CB -1.344 41.214 42.510 0.079 0.000 2.451 16 c HN 0.285 8.549 8.230 0.058 0.000 0.608 17 P HA -0.024 4.404 4.420 0.014 0.000 0.216 17 P C -1.914 175.398 177.300 0.020 0.000 1.150 17 P CA 0.921 64.031 63.100 0.016 0.000 0.837 17 P CB -1.096 30.611 31.700 0.011 0.000 0.786 18 P HA 0.074 4.508 4.420 0.023 0.000 0.284 18 P C -1.214 176.112 177.300 0.043 0.000 1.343 18 P CA -0.121 62.997 63.100 0.029 0.000 0.826 18 P CB -0.307 31.410 31.700 0.029 0.000 0.956 19 G N 3.286 112.106 108.800 0.034 0.000 2.334 19 G HA2 -0.161 3.822 3.960 0.031 0.000 0.315 19 G HA3 -0.161 3.922 3.960 0.053 -0.091 0.315 19 G C -2.203 172.708 174.900 0.019 0.000 1.284 19 G CA -0.546 44.575 45.100 0.035 0.000 0.985 19 G HN -0.496 7.809 8.290 0.024 0.000 0.504 20 E N -1.528 118.678 120.200 0.009 0.000 2.586 20 E HA 0.286 4.633 4.350 -0.004 0.000 0.232 20 E C 0.835 177.421 176.600 -0.023 0.000 0.854 20 E CA -2.060 54.336 56.400 -0.006 0.000 0.938 20 E CB 1.815 31.509 29.700 -0.009 0.000 1.518 20 E HN -0.436 7.819 8.360 0.013 0.113 0.400 21 N N -0.655 118.027 118.700 -0.029 0.000 2.627 21 N HA -0.217 4.501 4.740 -0.037 0.000 0.196 21 N C -1.123 174.349 175.510 -0.063 0.000 1.268 21 N CA 1.526 54.553 53.050 -0.039 0.000 0.904 21 N CB -0.651 37.818 38.487 -0.029 0.000 1.016 21 N HN 0.231 8.598 8.380 -0.023 0.000 0.448 22 L N -2.299 118.871 121.223 -0.089 0.000 2.370 22 L HA 0.679 5.113 4.340 -0.135 -0.174 0.266 22 L C -1.227 175.475 176.870 -0.280 0.000 1.002 22 L CA -1.823 52.929 54.840 -0.146 0.000 0.818 22 L CB 4.485 46.471 42.059 -0.121 0.000 1.325 22 L HN -0.247 7.828 8.230 -0.075 0.110 0.418 23 c N 0.993 119.353 118.600 -0.401 0.000 2.265 23 c HA 0.307 3.986 4.570 -1.485 0.000 0.332 23 c C 1.307 174.931 174.090 -0.777 0.000 1.248 23 c CA 0.404 56.195 56.329 -0.897 0.000 1.727 23 c CB -1.932 40.246 42.510 -0.553 0.000 2.348 23 c HN 0.900 8.852 8.230 -0.268 0.117 0.519 24 Y N 3.619 123.943 120.300 0.040 0.000 1.782 24 Y HA -0.478 4.096 4.550 0.041 0.000 0.187 24 Y C 0.760 176.691 175.900 0.053 0.000 1.078 24 Y CA 1.201 59.331 58.100 0.049 0.000 0.905 24 Y CB -1.061 37.434 38.460 0.059 0.000 0.749 24 Y HN -0.088 7.068 8.280 -1.873 0.000 0.580 25 R N 2.949 123.652 120.500 0.338 0.000 2.902 25 R HA -0.428 4.075 4.340 0.272 0.000 0.154 25 R C -0.756 175.653 176.300 0.182 0.000 0.422 25 R CA 0.822 57.072 56.100 0.249 0.000 0.570 25 R CB -1.311 29.081 30.300 0.153 0.000 1.534 25 R HN 0.208 8.760 8.270 0.470 0.000 0.500 26 K N 5.137 125.675 120.400 0.230 0.000 2.206 26 K HA 0.115 4.555 4.320 0.200 0.000 0.268 26 K C -1.604 175.240 176.600 0.407 0.000 1.111 26 K CA -0.750 55.702 56.287 0.274 0.000 0.955 26 K CB -0.161 32.518 32.500 0.299 0.000 1.406 26 K HN -0.378 8.035 8.250 0.271 0.000 0.427 27 M N 5.332 125.133 119.600 0.336 0.000 2.456 27 M HA 0.784 5.613 4.480 0.226 -0.212 0.324 27 M C -2.280 174.333 176.300 0.521 0.000 1.124 27 M CA -1.103 54.385 55.300 0.314 0.000 0.959 27 M CB 3.996 36.642 32.600 0.076 0.000 1.692 27 M HN 0.381 8.812 8.290 0.235 0.000 0.444 28 W N -0.011 121.290 121.300 0.001 0.000 3.488 28 W HA 0.537 5.215 4.660 0.029 0.000 0.397 28 W C -2.149 174.394 176.519 0.040 0.000 1.072 28 W CA -1.661 55.699 57.345 0.026 0.000 1.145 28 W CB 1.368 30.848 29.460 0.034 0.000 1.518 28 W HN 0.297 8.653 8.180 0.293 0.000 0.620 29 c N 2.789 121.589 118.600 0.334 0.000 1.694 29 c HA -0.363 4.302 4.570 0.157 0.000 0.433 29 c C -0.440 173.681 174.090 0.052 0.000 1.519 29 c CA 1.536 57.962 56.329 0.162 0.000 1.542 29 c CB -1.801 40.837 42.510 0.214 0.000 2.847 29 c HN 0.498 9.067 8.230 0.565 0.000 0.589 30 D N 4.026 124.470 120.400 0.073 0.000 4.248 30 D HA -0.338 4.347 4.640 0.076 0.000 0.248 30 D C -0.091 176.262 176.300 0.088 0.000 1.056 30 D CA 1.165 55.216 54.000 0.084 0.000 1.191 30 D CB -1.285 39.565 40.800 0.084 0.000 0.870 30 D HN 0.241 8.641 8.370 0.050 0.000 0.410 31 A N -0.145 122.730 122.820 0.093 0.000 2.861 31 A HA -0.444 3.988 4.320 0.093 -0.056 0.261 31 A C 0.344 177.969 177.584 0.067 0.000 1.351 31 A CA 1.361 53.437 52.037 0.065 0.000 0.904 31 A CB -1.622 17.372 19.000 -0.010 0.000 1.076 31 A HN 0.378 8.585 8.150 0.094 0.000 0.729 32 F N -6.375 113.560 119.950 -0.025 0.000 2.790 32 F HA -0.502 4.093 4.527 -0.062 -0.105 0.210 32 F C -0.010 175.796 175.800 0.009 0.000 1.055 32 F CA -0.756 57.223 58.000 -0.035 0.000 0.786 32 F CB -3.302 35.656 39.000 -0.069 0.000 0.625 32 F HN -0.010 8.424 8.300 0.327 0.062 0.816 33 c N -4.384 114.246 118.600 0.050 0.000 3.312 33 c HA -0.374 4.171 4.570 -0.043 0.000 0.257 33 c C -0.087 173.925 174.090 -0.129 0.000 1.437 33 c CA 0.165 56.481 56.329 -0.021 0.000 2.089 33 c CB -3.038 39.503 42.510 0.052 0.000 1.377 33 c HN 0.087 8.263 8.230 0.102 0.115 0.529 34 S N 1.251 116.771 115.700 -0.299 0.000 6.388 34 S HA 0.007 4.340 4.470 -0.228 0.000 0.104 34 S C -0.615 173.721 174.600 -0.440 0.000 1.345 34 S CA -0.057 57.913 58.200 -0.384 0.000 1.150 34 S CB 0.342 63.263 63.200 -0.464 0.000 1.828 34 S HN 0.310 8.296 8.310 -0.322 0.131 0.600 35 S N 2.253 117.489 115.700 -0.775 0.000 2.592 35 S HA 0.152 4.474 4.470 -0.246 0.000 0.243 35 S C -0.600 173.862 174.600 -0.231 0.000 1.160 35 S CA -0.479 57.456 58.200 -0.441 0.000 1.145 35 S CB 1.043 64.066 63.200 -0.294 0.000 0.909 35 S HN -0.145 7.282 8.310 -1.472 0.000 0.487 36 R N -1.039 119.366 120.500 -0.159 0.000 1.761 36 R HA -0.214 4.182 4.340 0.139 0.028 0.392 36 R C -1.597 174.954 176.300 0.418 0.000 1.218 36 R CA 0.637 56.821 56.100 0.140 0.000 0.940 36 R CB -0.446 29.897 30.300 0.071 0.000 2.917 36 R HN -0.070 7.879 8.270 -0.323 0.128 0.491 37 G N 0.373 109.443 108.800 0.450 0.000 2.489 37 G HA2 -0.010 4.025 3.960 0.126 0.000 0.291 37 G HA3 -0.010 4.034 3.960 0.139 0.000 0.291 37 G C -2.609 172.373 174.900 0.137 0.000 1.487 37 G CA -0.407 44.833 45.100 0.234 0.000 0.795 37 G HN -0.344 8.105 8.290 0.367 0.061 0.513 38 K N 1.429 121.855 120.400 0.042 0.000 2.478 38 K HA 0.190 4.734 4.320 -0.004 -0.226 0.236 38 K C -0.881 175.640 176.600 -0.131 0.000 1.021 38 K CA -0.911 55.379 56.287 0.006 0.000 1.010 38 K CB 1.054 33.620 32.500 0.111 0.000 1.331 38 K HN 0.170 8.438 8.250 0.030 0.000 0.470 39 V N 7.131 126.854 119.914 -0.319 0.000 2.393 39 V HA -0.194 3.610 4.120 -0.527 0.000 0.257 39 V C -1.880 173.801 176.094 -0.689 0.000 1.040 39 V CA 0.810 62.715 62.300 -0.658 0.000 1.097 39 V CB -1.036 30.065 31.823 -1.204 0.000 1.101 39 V HN 0.956 8.881 8.190 -0.253 0.113 0.479 40 V N 7.466 127.113 119.914 -0.445 0.000 2.326 40 V HA 0.515 4.712 4.120 -0.225 -0.211 0.281 40 V C -0.588 175.386 176.094 -0.201 0.000 1.015 40 V CA -2.496 59.611 62.300 -0.322 0.000 0.823 40 V CB 0.478 31.989 31.823 -0.521 0.000 1.009 40 V HN -0.357 7.640 8.190 -0.321 0.000 0.436 41 E N 8.698 128.844 120.200 -0.090 0.000 2.167 41 E HA 0.186 4.514 4.350 -0.038 0.000 0.284 41 E C -1.957 174.688 176.600 0.075 0.000 1.016 41 E CA -1.740 54.677 56.400 0.030 0.000 0.817 41 E CB 1.200 31.026 29.700 0.209 0.000 1.080 41 E HN 0.458 8.805 8.360 -0.021 0.000 0.397 42 L N 7.741 128.939 121.223 -0.041 0.000 2.407 42 L HA 0.297 4.681 4.340 0.074 0.000 0.261 42 L C -0.982 175.835 176.870 -0.088 0.000 1.108 42 L CA -1.653 53.061 54.840 -0.210 0.000 0.995 42 L CB -0.352 41.327 42.059 -0.633 0.000 1.349 42 L HN 0.387 8.574 8.230 -0.072 0.000 0.423 43 G N 1.102 110.078 108.800 0.294 0.000 2.335 43 G HA2 0.274 4.356 3.960 0.203 0.000 0.314 43 G HA3 0.274 4.362 3.960 0.213 0.000 0.314 43 G C -1.669 173.495 174.900 0.439 0.000 1.129 43 G CA -1.099 44.183 45.100 0.304 0.000 0.912 43 G HN -0.604 7.904 8.290 0.363 0.000 0.443 44 c N 3.964 122.770 118.600 0.343 0.000 2.619 44 c HA 0.152 4.920 4.570 0.075 -0.153 0.389 44 c C 0.469 174.596 174.090 0.062 0.000 1.314 44 c CA -0.494 55.938 56.329 0.171 0.000 1.678 44 c CB -2.755 39.850 42.510 0.158 0.000 2.398 44 c HN 0.513 8.908 8.230 0.275 0.000 0.582 45 A N 6.734 129.549 122.820 -0.008 0.000 2.337 45 A HA 0.386 4.712 4.320 0.010 0.000 0.331 45 A C -1.416 176.150 177.584 -0.031 0.000 1.137 45 A CA -1.763 50.265 52.037 -0.014 0.000 0.807 45 A CB 3.324 22.307 19.000 -0.028 0.000 1.250 45 A HN 0.723 8.718 8.150 -0.077 0.109 0.468 46 A N 0.441 123.248 122.820 -0.022 0.000 1.878 46 A HA 0.115 4.580 4.320 -0.024 -0.160 0.213 46 A C -0.689 176.877 177.584 -0.030 0.000 1.192 46 A CA 1.522 53.545 52.037 -0.024 0.000 0.619 46 A CB 0.549 19.539 19.000 -0.017 0.000 0.837 46 A HN 0.477 8.619 8.150 -0.015 0.000 0.446 47 T N -3.806 110.728 114.554 -0.032 0.000 2.932 47 T HA 0.209 4.538 4.350 -0.036 0.000 0.318 47 T C -1.897 172.778 174.700 -0.041 0.000 1.265 47 T CA -0.877 61.202 62.100 -0.035 0.000 1.036 47 T CB 3.097 71.947 68.868 -0.030 0.000 1.209 47 T HN -0.544 7.677 8.240 -0.031 0.000 0.484 48 c N 1.584 120.159 118.600 -0.041 0.000 2.206 48 c HA 0.451 4.985 4.570 -0.059 0.000 0.324 48 c C -0.564 173.498 174.090 -0.046 0.000 1.120 48 c CA -3.821 52.479 56.329 -0.048 0.000 1.546 48 c CB -1.623 40.863 42.510 -0.040 0.000 2.023 48 c HN 0.118 8.326 8.230 -0.037 0.000 0.448 49 P HA 0.152 4.553 4.420 -0.032 0.000 0.274 49 P C 0.526 177.797 177.300 -0.049 0.000 1.237 49 P CA -0.405 62.665 63.100 -0.050 0.000 0.793 49 P CB 1.214 32.878 31.700 -0.059 0.000 0.977 50 S N 0.469 116.163 115.700 -0.011 0.000 2.382 50 S HA -0.312 4.192 4.470 0.055 0.000 0.228 50 S C 0.474 175.111 174.600 0.061 0.000 1.027 50 S CA 2.533 60.756 58.200 0.038 0.000 0.991 50 S CB -0.017 63.213 63.200 0.050 0.000 0.823 50 S HN 0.262 8.568 8.310 -0.007 0.000 0.469 51 K N 1.460 121.861 120.400 0.002 0.000 2.229 51 K HA 0.214 4.590 4.320 0.093 0.000 0.247 51 K C -1.092 175.395 176.600 -0.189 0.000 1.117 51 K CA -0.840 55.434 56.287 -0.020 0.000 1.036 51 K CB -0.331 32.178 32.500 0.015 0.000 1.654 51 K HN -0.026 8.201 8.250 -0.010 0.017 0.405 52 K N 0.656 120.769 120.400 -0.479 0.000 2.350 52 K HA 0.354 4.482 4.320 -0.321 0.000 0.241 52 K C -2.652 173.504 176.600 -0.741 0.000 0.994 52 K CA -3.596 52.380 56.287 -0.520 0.000 0.839 52 K CB 0.221 32.459 32.500 -0.436 0.000 1.244 52 K HN -0.574 7.231 8.250 -0.741 0.000 0.443 53 P HA -0.108 4.131 4.420 -0.302 0.000 0.259 53 P C -1.452 175.573 177.300 -0.459 0.000 1.211 53 P CA 0.161 63.029 63.100 -0.387 0.000 0.810 53 P CB 0.036 31.555 31.700 -0.302 0.000 0.815 54 Y N 5.533 125.755 120.300 -0.130 0.000 2.643 54 Y HA -0.225 4.275 4.550 -0.083 0.000 0.353 54 Y C -0.034 175.793 175.900 -0.121 0.000 1.257 54 Y CA 0.963 59.003 58.100 -0.101 0.000 1.779 54 Y CB -1.413 37.011 38.460 -0.061 0.000 1.495 54 Y HN 0.238 8.420 8.280 -0.163 0.000 0.466 55 E N 2.261 122.400 120.200 -0.102 0.000 2.277 55 E HA 0.211 4.564 4.350 0.005 0.000 0.266 55 E C -1.280 175.336 176.600 0.027 0.000 0.901 55 E CA -2.097 54.264 56.400 -0.064 0.000 0.782 55 E CB 3.234 32.783 29.700 -0.250 0.000 1.228 55 E HN -0.386 7.838 8.360 -0.188 0.024 0.424 56 E N 3.370 123.625 120.200 0.091 0.000 1.944 56 E HA 0.012 4.406 4.350 0.073 0.000 0.272 56 E C -1.350 175.301 176.600 0.085 0.000 1.195 56 E CA 0.023 56.476 56.400 0.087 0.000 0.926 56 E CB 0.236 29.993 29.700 0.095 0.000 1.051 56 E HN 0.122 8.562 8.360 0.135 0.000 0.404 57 V N 7.374 127.321 119.914 0.054 0.000 2.328 57 V HA 0.569 5.027 4.120 0.077 -0.292 0.278 57 V C 0.244 176.360 176.094 0.036 0.000 1.021 57 V CA -1.866 60.462 62.300 0.047 0.000 0.838 57 V CB 0.608 32.438 31.823 0.012 0.000 0.999 57 V HN -0.172 8.044 8.190 0.043 0.000 0.447 58 T N 9.452 124.035 114.554 0.048 0.000 3.162 58 T HA 0.084 4.447 4.350 0.022 0.000 0.316 58 T C -0.958 173.745 174.700 0.005 0.000 1.182 58 T CA -0.226 61.893 62.100 0.032 0.000 1.015 58 T CB -1.481 67.414 68.868 0.045 0.000 1.089 58 T HN 0.255 8.444 8.240 0.070 0.093 0.646 59 c N 2.644 121.234 118.600 -0.017 0.000 2.116 59 c HA 0.594 5.351 4.570 -0.091 -0.242 0.367 59 c C 0.381 174.436 174.090 -0.059 0.000 1.039 59 c CA -3.140 53.156 56.329 -0.055 0.000 1.465 59 c CB -2.167 40.317 42.510 -0.043 0.000 1.783 59 c HN 0.247 8.473 8.230 -0.006 0.000 0.470 60 c N 5.625 124.173 118.600 -0.087 0.000 2.345 60 c HA 0.383 4.927 4.570 -0.042 0.000 0.370 60 c C 0.342 174.377 174.090 -0.092 0.000 1.209 60 c CA -1.413 54.875 56.329 -0.068 0.000 2.133 60 c CB 3.270 45.755 42.510 -0.043 0.000 2.293 60 c HN 0.612 8.666 8.230 -0.130 0.098 0.544 61 S N 2.202 117.866 115.700 -0.061 0.000 2.311 61 S HA -0.017 4.412 4.470 -0.068 0.000 0.209 61 S C 0.419 174.979 174.600 -0.066 0.000 1.029 61 S CA 2.095 60.260 58.200 -0.058 0.000 0.968 61 S CB 0.752 63.931 63.200 -0.034 0.000 0.946 61 S HN 0.520 8.806 8.310 -0.040 0.000 0.450 62 T N -1.511 113.019 114.554 -0.041 0.000 2.693 62 T HA 0.038 4.362 4.350 -0.043 0.000 0.304 62 T C -1.846 172.851 174.700 -0.006 0.000 1.471 62 T CA -0.194 61.888 62.100 -0.030 0.000 0.993 62 T CB 1.994 70.847 68.868 -0.024 0.000 1.554 62 T HN -0.569 7.654 8.240 -0.028 0.000 0.496 63 D N 1.395 121.795 120.400 0.001 0.000 3.585 63 D HA -0.441 4.241 4.640 0.007 -0.038 0.251 63 D C -0.749 175.576 176.300 0.041 0.000 1.065 63 D CA 1.641 55.649 54.000 0.014 0.000 1.048 63 D CB -1.172 39.636 40.800 0.014 0.000 0.952 63 D HN 0.259 8.625 8.370 -0.006 0.000 0.421 64 K N -2.691 117.729 120.400 0.033 0.000 11.238 64 K HA -0.680 3.585 4.320 -0.093 0.000 0.527 64 K C 0.715 177.473 176.600 0.263 0.000 0.396 64 K CA 3.748 60.096 56.287 0.101 0.000 1.912 64 K CB -0.901 31.707 32.500 0.180 0.000 0.792 64 K HN 0.550 8.796 8.250 -0.007 0.000 1.257 65 c N -2.113 116.609 118.600 0.203 0.000 5.885 65 c HA -0.397 4.233 4.570 0.100 0.000 0.328 65 c C -1.241 172.945 174.090 0.159 0.000 2.433 65 c CA 2.332 58.749 56.329 0.148 0.000 2.197 65 c CB -0.871 41.690 42.510 0.085 0.000 3.236 65 c HN 0.227 8.531 8.230 0.156 0.019 0.260 66 N N -0.186 118.675 118.700 0.269 0.000 2.776 66 N HA 0.447 5.238 4.740 0.085 0.000 0.245 66 N C -3.080 172.515 175.510 0.141 0.000 1.121 66 N CA -2.458 50.704 53.050 0.186 0.000 0.852 66 N CB 0.425 39.016 38.487 0.174 0.000 1.142 66 N HN -0.048 8.533 8.380 0.463 0.078 0.514 67 P HA 0.169 4.222 4.420 -0.610 0.000 0.282 67 P C -0.372 176.877 177.300 -0.086 0.000 1.249 67 P CA -0.608 62.252 63.100 -0.400 0.000 0.806 67 P CB 1.172 32.586 31.700 -0.477 0.000 0.984 68 H N 1.282 120.306 119.070 -0.076 0.000 2.237 68 H HA -0.366 4.185 4.556 -0.009 0.000 0.266 68 H C -1.175 174.139 175.328 -0.024 0.000 1.136 68 H CA 3.605 59.632 56.048 -0.035 0.000 1.236 68 H CB -1.484 28.248 29.762 -0.050 0.000 1.480 68 H HN 0.307 8.608 8.280 0.034 0.000 0.570 69 P HA -0.090 4.410 4.420 0.134 0.000 0.282 69 P C -0.614 176.686 177.300 -0.000 0.000 1.286 69 P CA -0.340 62.828 63.100 0.115 0.000 0.777 69 P CB 0.796 32.592 31.700 0.160 0.000 1.184 70 K N -0.544 119.872 120.400 0.027 0.000 2.307 70 K HA -0.164 4.165 4.320 0.015 0.000 0.285 70 K C 0.661 177.273 176.600 0.020 0.000 1.073 70 K CA 0.052 56.352 56.287 0.022 0.000 0.996 70 K CB -1.465 31.055 32.500 0.032 0.000 0.994 70 K HN 0.220 8.502 8.250 0.054 0.000 0.452 71 Q N 4.745 124.554 119.800 0.015 0.000 2.736 71 Q HA -0.190 4.156 4.340 0.010 0.000 0.234 71 Q C -0.621 175.390 176.000 0.017 0.000 1.354 71 Q CA 0.376 56.188 55.803 0.014 0.000 0.891 71 Q CB -1.443 27.304 28.738 0.014 0.000 1.665 71 Q HN 0.196 8.474 8.270 0.013 0.000 0.563 72 R N 3.278 123.788 120.500 0.017 0.000 2.338 72 R HA 0.380 4.731 4.340 0.018 0.000 0.317 72 R C -1.969 174.339 176.300 0.014 0.000 0.968 72 R CA -2.690 53.420 56.100 0.017 0.000 0.849 72 R CB -0.661 29.651 30.300 0.019 0.000 1.128 72 R HN -0.561 7.693 8.270 0.016 0.026 0.448 73 P HA 0.011 4.438 4.420 0.011 0.000 0.268 73 P C 0.688 177.994 177.300 0.010 0.000 1.204 73 P CA -0.008 63.099 63.100 0.011 0.000 0.768 73 P CB 0.379 32.086 31.700 0.011 0.000 0.842 74 G N 0.000 108.806 108.800 0.009 0.000 0.000 74 G HA2 0.000 nan 3.960 nan 0.000 0.000 74 G HA3 0.000 3.965 3.960 0.008 0.000 0.000 74 G CA 0.000 45.105 45.100 0.008 0.000 0.000 74 G HN 0.000 8.295 8.290 0.009 0.000 0.000