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 2yus_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTLA KSKGASAGRE WTEQETLLLL EALEMYKDDW NKVSEHVGSR DATA SEQUENCE TQDECILHFL RLPIEDPYLE NSDSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.897 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 S N 2.894 118.592 115.700 -0.004 0.000 2.519 2 S HA 0.429 4.895 4.470 -0.006 0.000 0.309 2 S C -0.101 174.496 174.600 -0.005 0.000 1.100 2 S CA -0.232 57.965 58.200 -0.005 0.000 1.059 2 S CB 1.919 65.116 63.200 -0.005 0.000 1.008 2 S HN 0.142 8.450 8.310 -0.004 0.000 0.478 3 S N 3.528 119.225 115.700 -0.006 0.000 2.748 3 S HA 0.115 4.582 4.470 -0.005 0.000 0.241 3 S C 0.468 175.064 174.600 -0.006 0.000 1.064 3 S CA 0.173 58.370 58.200 -0.006 0.000 0.892 3 S CB 0.583 63.779 63.200 -0.006 0.000 0.810 3 S HN 0.406 8.712 8.310 -0.006 0.000 0.555 4 G N 0.762 109.557 108.800 -0.007 0.000 2.685 4 G HA2 0.260 4.215 3.960 -0.007 0.000 0.298 4 G HA3 0.260 4.214 3.960 -0.009 0.000 0.298 4 G C -0.556 174.339 174.900 -0.009 0.000 1.277 4 G CA -0.663 44.432 45.100 -0.008 0.000 0.986 4 G HN -0.425 7.861 8.290 -0.008 0.000 0.487 5 S N -1.038 114.657 115.700 -0.009 0.000 2.354 5 S HA -0.105 4.360 4.470 -0.008 0.000 0.219 5 S C 0.759 175.352 174.600 -0.011 0.000 1.035 5 S CA 1.492 59.687 58.200 -0.009 0.000 1.037 5 S CB 0.073 63.267 63.200 -0.009 0.000 0.956 5 S HN -0.022 8.283 8.310 -0.009 0.000 0.428 6 S N 1.148 116.840 115.700 -0.013 0.000 2.563 6 S HA -0.020 4.439 4.470 -0.017 0.000 0.284 6 S C 0.403 174.994 174.600 -0.016 0.000 1.331 6 S CA 0.056 58.246 58.200 -0.017 0.000 1.047 6 S CB 0.759 63.947 63.200 -0.020 0.000 0.859 6 S HN -0.484 7.818 8.310 -0.013 0.000 0.514 7 G N 5.412 114.202 108.800 -0.017 0.000 2.985 7 G HA2 -0.008 3.944 3.960 -0.013 0.000 0.282 7 G HA3 -0.008 3.943 3.960 -0.015 0.000 0.282 7 G C -0.691 174.200 174.900 -0.016 0.000 0.791 7 G CA -0.434 44.657 45.100 -0.015 0.000 1.934 7 G HN 0.300 8.579 8.290 -0.019 0.000 0.563 8 T N 2.048 116.593 114.554 -0.015 0.000 2.939 8 T HA -0.305 4.034 4.350 -0.017 0.000 0.312 8 T C -0.552 174.140 174.700 -0.013 0.000 1.064 8 T CA 0.707 62.799 62.100 -0.015 0.000 1.136 8 T CB 0.436 69.296 68.868 -0.013 0.000 1.035 8 T HN -0.380 7.817 8.240 -0.014 0.035 0.538 9 L N -0.364 120.850 121.223 -0.014 0.000 2.866 9 L HA 0.217 4.552 4.340 -0.009 0.000 0.262 9 L C -2.139 174.724 176.870 -0.011 0.000 0.986 9 L CA -0.966 53.867 54.840 -0.012 0.000 0.925 9 L CB 1.149 43.201 42.059 -0.012 0.000 1.484 9 L HN -0.026 8.194 8.230 -0.016 0.000 0.414 10 A N 0.812 123.627 122.820 -0.008 0.000 2.454 10 A HA 0.522 4.837 4.320 -0.008 0.000 0.302 10 A C -0.755 176.827 177.584 -0.002 0.000 1.079 10 A CA -0.334 51.699 52.037 -0.006 0.000 0.731 10 A CB 1.667 20.665 19.000 -0.005 0.000 1.299 10 A HN 0.206 8.352 8.150 -0.006 0.000 0.413 11 K N 0.935 121.335 120.400 0.000 0.000 2.358 11 K HA 0.179 4.502 4.320 0.005 0.000 0.260 11 K C -0.519 176.085 176.600 0.008 0.000 0.956 11 K CA -0.382 55.908 56.287 0.005 0.000 0.834 11 K CB 0.397 32.902 32.500 0.008 0.000 1.102 11 K HN 0.152 8.401 8.250 -0.001 0.000 0.431 12 S N 3.399 119.104 115.700 0.008 0.000 2.461 12 S HA 0.111 4.586 4.470 0.009 0.000 0.322 12 S C -0.379 174.228 174.600 0.012 0.000 1.063 12 S CA -0.051 58.155 58.200 0.009 0.000 1.120 12 S CB 0.510 63.714 63.200 0.007 0.000 0.968 12 S HN 0.276 8.591 8.310 0.008 0.000 0.467 13 K N 6.099 126.508 120.400 0.015 0.000 2.378 13 K HA 0.248 4.578 4.320 0.016 0.000 0.252 13 K C -0.319 176.291 176.600 0.017 0.000 0.931 13 K CA 0.208 56.506 56.287 0.018 0.000 0.794 13 K CB 1.306 33.821 32.500 0.026 0.000 1.181 13 K HN 0.312 8.572 8.250 0.016 0.000 0.425 14 G N 1.360 110.169 108.800 0.015 0.000 4.109 14 G HA2 -0.014 3.954 3.960 0.014 0.000 0.191 14 G HA3 -0.014 3.952 3.960 0.011 0.000 0.191 14 G C -0.797 174.109 174.900 0.010 0.000 1.163 14 G CA 1.260 46.367 45.100 0.012 0.000 0.953 14 G HN 0.504 8.802 8.290 0.014 0.000 0.502 15 A N 1.155 123.981 122.820 0.009 0.000 1.942 15 A HA 0.063 4.387 4.320 0.007 0.000 0.209 15 A C 0.416 178.004 177.584 0.008 0.000 1.214 15 A CA 0.220 52.261 52.037 0.007 0.000 0.686 15 A CB 0.488 19.492 19.000 0.006 0.000 0.871 15 A HN 0.066 8.221 8.150 0.009 0.000 0.460 16 S N 1.049 116.755 115.700 0.009 0.000 2.611 16 S HA -0.199 4.276 4.470 0.008 0.000 0.317 16 S C -0.685 173.921 174.600 0.010 0.000 1.208 16 S CA 1.023 59.229 58.200 0.010 0.000 1.217 16 S CB -0.298 62.909 63.200 0.012 0.000 1.085 16 S HN -0.205 8.111 8.310 0.010 0.000 0.529 17 A N 5.286 128.110 122.820 0.007 0.000 2.302 17 A HA 0.177 4.500 4.320 0.006 0.000 0.285 17 A C 0.059 177.645 177.584 0.004 0.000 1.105 17 A CA 0.300 52.340 52.037 0.005 0.000 0.816 17 A CB 0.790 19.791 19.000 0.001 0.000 1.067 17 A HN 0.082 8.235 8.150 0.005 0.000 0.489 18 G N 0.735 109.535 108.800 0.000 0.000 2.492 18 G HA2 -0.077 3.878 3.960 -0.007 0.000 0.065 18 G HA3 -0.077 3.885 3.960 0.004 0.000 0.065 18 G C -0.868 174.024 174.900 -0.014 0.000 0.956 18 G CA -0.057 45.041 45.100 -0.003 0.000 1.223 18 G HN 0.056 8.345 8.290 -0.001 0.000 0.511 19 R N 2.153 122.647 120.500 -0.010 0.000 2.668 19 R HA 0.371 4.672 4.340 -0.064 0.000 0.279 19 R C -0.953 175.339 176.300 -0.013 0.000 0.976 19 R CA -0.712 55.365 56.100 -0.038 0.000 0.978 19 R CB 0.812 31.082 30.300 -0.048 0.000 1.133 19 R HN 0.046 8.321 8.270 0.007 0.000 0.484 20 E N 0.724 120.887 120.200 -0.062 0.000 2.321 20 E HA 0.145 4.550 4.350 0.091 0.000 0.278 20 E C -1.210 175.349 176.600 -0.068 0.000 0.902 20 E CA -0.487 55.915 56.400 0.003 0.000 0.758 20 E CB 2.558 32.268 29.700 0.016 0.000 1.213 20 E HN 0.190 8.469 8.360 -0.135 0.000 0.426 21 W N 3.061 124.300 121.300 -0.101 0.000 2.331 21 W HA 0.135 4.921 4.660 -0.135 -0.207 0.306 21 W C 0.781 177.290 176.519 -0.017 0.000 1.162 21 W CA -0.525 56.740 57.345 -0.133 0.000 1.232 21 W CB 0.791 30.021 29.460 -0.382 0.000 1.235 21 W HN 0.090 8.459 8.180 0.314 0.000 0.479 22 T N 2.395 117.040 114.554 0.152 0.000 2.882 22 T HA 0.195 4.620 4.350 0.125 0.000 0.287 22 T C 0.922 175.736 174.700 0.189 0.000 0.992 22 T CA -1.276 60.902 62.100 0.130 0.000 1.076 22 T CB 2.571 71.468 68.868 0.049 0.000 0.961 22 T HN -0.086 8.416 8.240 0.037 -0.240 0.490 23 E N 4.534 124.825 120.200 0.152 0.000 2.197 23 E HA -0.548 3.903 4.350 0.169 0.000 0.205 23 E C 1.122 177.815 176.600 0.156 0.000 1.029 23 E CA 3.920 60.408 56.400 0.147 0.000 0.828 23 E CB -0.730 29.028 29.700 0.097 0.000 0.737 23 E HN 0.611 9.044 8.360 0.122 0.000 0.464 24 Q N -0.940 118.936 119.800 0.126 0.000 2.020 24 Q HA -0.302 4.101 4.340 0.105 0.000 0.202 24 Q C 2.317 178.420 176.000 0.172 0.000 0.982 24 Q CA 3.459 59.331 55.803 0.115 0.000 0.838 24 Q CB -0.432 28.347 28.738 0.068 0.000 0.899 24 Q HN 0.127 8.439 8.270 0.104 0.020 0.423 25 E N -0.899 119.425 120.200 0.207 0.000 2.031 25 E HA -0.367 4.123 4.350 0.234 0.000 0.193 25 E C 2.286 179.222 176.600 0.559 0.000 0.994 25 E CA 3.123 59.717 56.400 0.324 0.000 0.800 25 E CB -0.253 29.558 29.700 0.184 0.000 0.752 25 E HN -0.010 8.366 8.360 0.163 0.082 0.447 26 T N 2.247 117.156 114.554 0.592 0.000 2.624 26 T HA -0.391 4.277 4.350 0.530 0.000 0.266 26 T C 2.048 176.914 174.700 0.276 0.000 1.050 26 T CA 4.490 66.859 62.100 0.449 0.000 1.163 26 T CB -0.473 68.573 68.868 0.297 0.000 0.861 26 T HN -0.422 8.149 8.240 0.551 0.000 0.443 27 L N -0.524 120.836 121.223 0.227 0.000 1.970 27 L HA -0.422 3.994 4.340 0.127 0.000 0.212 27 L C 1.750 178.747 176.870 0.213 0.000 1.071 27 L CA 3.077 58.019 54.840 0.170 0.000 0.751 27 L CB -0.290 41.852 42.059 0.139 0.000 0.889 27 L HN -0.767 7.602 8.230 0.228 -0.002 0.432 28 L N -1.943 119.452 121.223 0.286 0.000 2.010 28 L HA -0.460 4.208 4.340 0.547 0.000 0.219 28 L C 2.761 179.845 176.870 0.357 0.000 1.077 28 L CA 3.038 58.137 54.840 0.431 0.000 0.773 28 L CB -0.627 41.661 42.059 0.383 0.000 0.892 28 L HN -0.668 7.721 8.230 0.265 0.000 0.436 29 L N -2.377 119.063 121.223 0.361 0.000 2.021 29 L HA -0.391 4.126 4.340 0.296 0.000 0.215 29 L C 1.627 178.537 176.870 0.067 0.000 1.074 29 L CA 3.472 58.471 54.840 0.265 0.000 0.760 29 L CB -0.293 41.944 42.059 0.298 0.000 0.889 29 L HN -0.233 8.266 8.230 0.449 0.000 0.433 30 L N -2.674 118.589 121.223 0.067 0.000 2.005 30 L HA -0.490 3.849 4.340 -0.002 0.000 0.207 30 L C 2.038 178.854 176.870 -0.089 0.000 1.072 30 L CA 2.977 57.818 54.840 0.002 0.000 0.744 30 L CB -0.897 41.181 42.059 0.032 0.000 0.895 30 L HN -0.416 7.793 8.230 0.124 0.095 0.433 31 E N -1.120 119.039 120.200 -0.068 0.000 2.086 31 E HA -0.560 3.742 4.350 -0.079 0.000 0.205 31 E C 2.393 178.771 176.600 -0.371 0.000 1.027 31 E CA 3.177 59.497 56.400 -0.134 0.000 0.830 31 E CB -0.008 29.727 29.700 0.058 0.000 0.751 31 E HN -0.318 8.060 8.360 0.030 0.000 0.456 32 A N -1.713 120.700 122.820 -0.679 0.000 1.897 32 A HA -0.209 3.694 4.320 -0.695 0.000 0.215 32 A C 2.106 179.455 177.584 -0.391 0.000 1.181 32 A CA 2.795 54.453 52.037 -0.631 0.000 0.620 32 A CB -0.304 18.371 19.000 -0.542 0.000 0.821 32 A HN -0.415 7.291 8.150 -0.743 -0.002 0.443 33 L N -4.320 116.716 121.223 -0.312 0.000 2.351 33 L HA -0.343 3.739 4.340 -0.430 0.000 0.220 33 L C 1.790 178.493 176.870 -0.280 0.000 1.127 33 L CA 2.281 56.926 54.840 -0.324 0.000 0.786 33 L CB -0.421 41.489 42.059 -0.248 0.000 0.914 33 L HN -0.212 7.778 8.230 -0.269 0.078 0.443 34 E N -1.908 118.139 120.200 -0.256 0.000 2.102 34 E HA -0.093 4.153 4.350 -0.172 0.000 0.190 34 E C 0.917 177.364 176.600 -0.256 0.000 0.971 34 E CA 2.037 58.310 56.400 -0.212 0.000 0.821 34 E CB -0.055 29.544 29.700 -0.168 0.000 0.777 34 E HN -0.619 7.392 8.360 -0.276 0.183 0.460 35 M N -2.247 117.122 119.600 -0.384 0.000 2.257 35 M HA -0.097 4.191 4.480 -0.320 0.000 0.260 35 M C 1.393 177.441 176.300 -0.419 0.000 1.102 35 M CA 2.945 57.953 55.300 -0.487 0.000 1.169 35 M CB 1.476 33.586 32.600 -0.817 0.000 1.323 35 M HN -0.703 7.241 8.290 -0.435 0.084 0.447 36 Y N -4.061 116.120 120.300 -0.200 0.000 2.801 36 Y HA 0.085 4.519 4.550 -0.193 0.000 0.340 36 Y C 0.212 175.877 175.900 -0.392 0.000 1.088 36 Y CA -2.423 55.534 58.100 -0.238 0.000 1.444 36 Y CB -2.179 36.166 38.460 -0.191 0.000 1.251 36 Y HN -0.165 7.601 8.280 -0.716 0.085 0.522 37 K N 0.471 120.693 120.400 -0.296 0.000 2.066 37 K HA -0.446 3.594 4.320 -0.508 -0.025 0.221 37 K C 0.073 176.280 176.600 -0.654 0.000 1.056 37 K CA 3.097 59.121 56.287 -0.437 0.000 0.950 37 K CB -0.150 32.173 32.500 -0.295 0.000 0.726 37 K HN -0.034 7.959 8.250 -0.255 0.104 0.456 38 D N -5.979 114.152 120.400 -0.450 0.000 2.197 38 D HA -0.022 4.252 4.640 -0.609 0.000 0.212 38 D C -0.159 175.835 176.300 -0.510 0.000 0.963 38 D CA 1.086 54.807 54.000 -0.465 0.000 0.864 38 D CB 0.083 40.777 40.800 -0.177 0.000 1.009 38 D HN 0.085 8.283 8.370 -0.287 0.000 0.479 39 D N 1.897 122.146 120.400 -0.252 0.000 2.501 39 D HA -0.174 4.432 4.640 -0.056 0.000 0.268 39 D C 0.573 176.784 176.300 -0.149 0.000 1.361 39 D CA 1.695 55.619 54.000 -0.127 0.000 1.258 39 D CB -1.489 39.281 40.800 -0.051 0.000 1.136 39 D HN -0.012 8.252 8.370 -0.176 0.000 0.528 40 W N 3.850 125.142 121.300 -0.013 0.000 2.381 40 W HA -0.410 4.252 4.660 0.003 0.000 0.301 40 W C 1.549 178.057 176.519 -0.018 0.000 1.205 40 W CA 3.934 61.274 57.345 -0.008 0.000 1.285 40 W CB -0.078 29.379 29.460 -0.005 0.000 1.133 40 W HN 0.212 8.435 8.180 0.093 0.012 0.521 41 N N -2.385 116.425 118.700 0.183 0.000 2.069 41 N HA -0.472 4.328 4.740 0.100 0.000 0.196 41 N C 1.677 177.185 175.510 -0.003 0.000 1.024 41 N CA 3.386 56.480 53.050 0.073 0.000 0.869 41 N CB -0.560 37.939 38.487 0.021 0.000 1.035 41 N HN 0.304 8.802 8.380 0.197 0.000 0.434 42 K N -2.215 118.107 120.400 -0.131 0.000 2.062 42 K HA -0.256 3.924 4.320 -0.234 0.000 0.205 42 K C 2.090 178.646 176.600 -0.073 0.000 1.051 42 K CA 2.234 58.335 56.287 -0.310 0.000 0.941 42 K CB -0.254 31.631 32.500 -1.025 0.000 0.719 42 K HN -0.730 7.430 8.250 -0.144 0.004 0.440 43 V N 0.369 120.316 119.914 0.055 0.000 2.250 43 V HA -0.510 3.770 4.120 0.267 0.000 0.250 43 V C 1.829 178.079 176.094 0.260 0.000 1.060 43 V CA 4.692 67.116 62.300 0.207 0.000 1.030 43 V CB -0.763 31.172 31.823 0.185 0.000 0.643 43 V HN -0.387 7.734 8.190 0.001 0.069 0.445 44 S N -2.549 113.290 115.700 0.231 0.000 2.419 44 S HA -0.256 4.362 4.470 0.246 0.000 0.235 44 S C 2.463 177.150 174.600 0.146 0.000 1.019 44 S CA 3.091 61.411 58.200 0.200 0.000 0.982 44 S CB -0.556 62.737 63.200 0.154 0.000 0.789 44 S HN 0.033 8.479 8.310 0.226 0.000 0.490 45 E N 1.810 122.080 120.200 0.117 0.000 2.086 45 E HA -0.167 4.217 4.350 0.056 0.000 0.190 45 E C 1.838 178.512 176.600 0.123 0.000 0.975 45 E CA 1.451 57.899 56.400 0.080 0.000 0.813 45 E CB -0.264 29.451 29.700 0.025 0.000 0.768 45 E HN -0.253 8.010 8.360 0.103 0.159 0.457 46 H N 1.085 120.217 119.070 0.104 0.000 2.289 46 H HA -0.380 4.259 4.556 0.138 0.000 0.296 46 H C 2.307 177.706 175.328 0.118 0.000 1.091 46 H CA 2.874 59.010 56.048 0.147 0.000 1.274 46 H CB 0.148 30.049 29.762 0.232 0.000 1.364 46 H HN -0.057 8.212 8.280 0.286 0.183 0.490 47 V N -3.264 116.824 119.914 0.289 0.000 2.220 47 V HA -0.516 3.749 4.120 0.242 0.000 0.246 47 V C 0.872 176.983 176.094 0.028 0.000 1.049 47 V CA 3.137 65.555 62.300 0.196 0.000 1.003 47 V CB 0.533 32.501 31.823 0.242 0.000 0.634 47 V HN -0.579 7.842 8.190 0.385 0.000 0.444 48 G N -2.819 105.993 108.800 0.021 0.000 3.038 48 G HA2 -0.132 3.819 3.960 -0.016 0.000 0.197 48 G HA3 -0.132 3.804 3.960 -0.041 0.000 0.197 48 G C -0.426 174.450 174.900 -0.041 0.000 1.925 48 G CA -0.361 44.726 45.100 -0.022 0.000 1.405 48 G HN -0.499 7.828 8.290 0.061 0.000 0.524 49 S N 2.197 117.845 115.700 -0.087 0.000 2.560 49 S HA 0.213 4.634 4.470 -0.083 0.000 0.227 49 S C -1.390 173.109 174.600 -0.168 0.000 1.280 49 S CA 0.160 58.288 58.200 -0.121 0.000 1.260 49 S CB 0.064 63.174 63.200 -0.150 0.000 1.002 49 S HN 0.209 8.457 8.310 -0.103 0.000 0.509 50 R N 0.529 120.977 120.500 -0.086 0.000 2.680 50 R HA 0.141 4.583 4.340 -0.091 -0.157 0.269 50 R C -1.074 175.258 176.300 0.053 0.000 1.026 50 R CA -1.271 54.802 56.100 -0.045 0.000 0.889 50 R CB 3.143 33.428 30.300 -0.025 0.000 1.241 50 R HN -0.921 7.259 8.270 -0.035 0.068 0.463 51 T N -0.362 114.238 114.554 0.077 0.000 2.925 51 T HA 0.263 4.657 4.350 0.074 0.000 0.285 51 T C 1.101 175.873 174.700 0.119 0.000 1.021 51 T CA -2.363 59.786 62.100 0.081 0.000 1.042 51 T CB 2.204 71.098 68.868 0.044 0.000 1.037 51 T HN 0.034 8.570 8.240 0.077 -0.250 0.481 52 Q N 5.505 125.369 119.800 0.107 0.000 2.045 52 Q HA -0.483 3.986 4.340 0.216 0.000 0.215 52 Q C 1.364 177.368 176.000 0.006 0.000 1.026 52 Q CA 4.355 60.223 55.803 0.109 0.000 0.885 52 Q CB -0.212 28.569 28.738 0.072 0.000 0.984 52 Q HN 0.654 8.978 8.270 0.089 0.000 0.414 53 D N -1.593 118.789 120.400 -0.029 0.000 2.137 53 D HA -0.326 4.219 4.640 -0.158 0.000 0.189 53 D C 2.226 178.528 176.300 0.003 0.000 0.998 53 D CA 3.270 57.232 54.000 -0.064 0.000 0.839 53 D CB -1.127 39.655 40.800 -0.029 0.000 0.962 53 D HN 0.239 8.605 8.370 -0.007 0.000 0.446 54 E N 0.336 120.593 120.200 0.095 0.000 2.086 54 E HA -0.375 4.087 4.350 0.187 0.000 0.205 54 E C 2.450 179.241 176.600 0.318 0.000 1.027 54 E CA 2.693 59.223 56.400 0.217 0.000 0.830 54 E CB -0.234 29.615 29.700 0.248 0.000 0.751 54 E HN 0.157 8.565 8.360 0.079 0.000 0.456 55 C N -1.483 118.029 119.300 0.353 0.000 2.367 55 C HA -0.454 4.358 4.460 0.586 0.000 0.276 55 C C 1.925 177.071 174.990 0.259 0.000 1.195 55 C CA 5.701 64.976 59.018 0.429 0.000 1.756 55 C CB -1.017 27.014 27.740 0.485 0.000 2.046 55 C HN 0.052 8.459 8.230 0.295 0.000 0.453 56 I N -0.674 119.854 120.570 -0.070 0.000 2.145 56 I HA -0.686 3.200 4.170 -0.474 0.000 0.244 56 I C 2.017 178.132 176.117 -0.002 0.000 1.075 56 I CA 4.409 65.491 61.300 -0.364 0.000 1.332 56 I CB -0.566 36.981 38.000 -0.755 0.000 1.033 56 I HN -0.262 7.864 8.210 -0.141 0.000 0.410 57 L N -1.902 119.329 121.223 0.013 0.000 1.955 57 L HA -0.533 3.816 4.340 0.014 0.000 0.213 57 L C 2.559 179.460 176.870 0.052 0.000 1.072 57 L CA 3.214 58.078 54.840 0.041 0.000 0.755 57 L CB -0.783 41.313 42.059 0.061 0.000 0.888 57 L HN -0.346 7.882 8.230 -0.001 0.001 0.432 58 H N -0.161 118.835 119.070 -0.124 0.000 2.362 58 H HA -0.385 3.908 4.556 -0.438 0.000 0.294 58 H C 2.231 177.421 175.328 -0.229 0.000 1.113 58 H CA 3.034 58.832 56.048 -0.416 0.000 1.253 58 H CB -0.147 28.943 29.762 -1.120 0.000 1.363 58 H HN -0.048 8.322 8.280 0.149 0.000 0.494 59 F N -0.538 119.303 119.950 -0.181 0.000 2.120 59 F HA -0.261 4.126 4.527 -0.233 0.000 0.300 59 F C 0.839 176.564 175.800 -0.125 0.000 1.095 59 F CA 2.916 60.837 58.000 -0.131 0.000 1.249 59 F CB 0.199 39.263 39.000 0.108 0.000 0.995 59 F HN -0.227 8.200 8.300 0.221 0.006 0.480 60 L N -1.610 119.521 121.223 -0.153 0.000 2.862 60 L HA -0.014 4.084 4.340 -0.404 0.000 0.240 60 L C -0.148 176.606 176.870 -0.193 0.000 1.283 60 L CA 0.498 55.202 54.840 -0.228 0.000 1.117 60 L CB -1.451 40.566 42.059 -0.070 0.000 1.444 60 L HN -0.240 7.907 8.230 0.041 0.108 0.456 61 R N -2.337 118.012 120.500 -0.251 0.000 2.437 61 R HA 0.197 4.458 4.340 -0.132 0.000 0.184 61 R C 0.570 176.737 176.300 -0.222 0.000 0.850 61 R CA -0.137 55.850 56.100 -0.189 0.000 1.073 61 R CB 1.407 31.629 30.300 -0.131 0.000 1.336 61 R HN -0.417 7.530 8.270 -0.345 0.116 0.640 62 L N 1.315 122.342 121.223 -0.327 0.000 2.586 62 L HA -0.226 3.976 4.340 -0.230 0.000 0.307 62 L C -0.956 175.798 176.870 -0.192 0.000 1.274 62 L CA 0.115 54.793 54.840 -0.270 0.000 0.857 62 L CB -1.014 40.861 42.059 -0.306 0.000 1.099 62 L HN -0.831 7.136 8.230 -0.438 0.000 0.525 63 P HA 0.012 4.373 4.420 -0.098 0.000 0.282 63 P C -1.444 175.790 177.300 -0.110 0.000 1.286 63 P CA -0.743 62.294 63.100 -0.105 0.000 0.777 63 P CB 0.436 32.090 31.700 -0.076 0.000 1.184 64 I N -4.011 116.506 120.570 -0.089 0.000 2.581 64 I HA 0.177 4.290 4.170 -0.095 0.000 0.288 64 I C -0.132 175.942 176.117 -0.071 0.000 1.047 64 I CA -0.692 60.559 61.300 -0.082 0.000 1.374 64 I CB 0.592 38.551 38.000 -0.068 0.000 1.423 64 I HN -0.235 7.928 8.210 -0.078 0.000 0.549 65 E N 3.924 124.086 120.200 -0.063 0.000 2.360 65 E HA -0.038 4.284 4.350 -0.047 0.000 0.269 65 E C -1.250 175.325 176.600 -0.041 0.000 1.022 65 E CA -0.060 56.312 56.400 -0.046 0.000 0.887 65 E CB 0.257 29.936 29.700 -0.035 0.000 0.990 65 E HN 0.111 8.431 8.360 -0.065 0.000 0.426 66 D N 4.376 124.752 120.400 -0.040 0.000 2.457 66 D HA 0.186 4.795 4.640 -0.052 0.000 0.240 66 D C -0.925 175.369 176.300 -0.011 0.000 1.041 66 D CA -2.894 51.075 54.000 -0.051 0.000 0.861 66 D CB 1.977 42.720 40.800 -0.094 0.000 1.394 66 D HN -0.059 8.290 8.370 -0.035 0.000 0.473 67 P HA -0.090 4.389 4.420 0.098 0.000 0.215 67 P C -1.185 176.251 177.300 0.226 0.000 1.157 67 P CA 0.678 63.861 63.100 0.138 0.000 0.859 67 P CB 0.342 32.189 31.700 0.245 0.000 0.786 68 Y N -4.493 115.802 120.300 -0.007 0.000 2.287 68 Y HA 0.262 4.809 4.550 -0.005 0.000 0.325 68 Y C -2.321 173.575 175.900 -0.005 0.000 1.139 68 Y CA -1.230 56.867 58.100 -0.005 0.000 1.167 68 Y CB -0.487 37.970 38.460 -0.004 0.000 1.158 68 Y HN -0.528 7.689 8.280 -0.105 0.000 0.434 69 L N 4.266 125.454 121.223 -0.058 0.000 2.751 69 L HA 0.108 4.380 4.340 -0.113 0.000 0.261 69 L C -1.092 175.760 176.870 -0.030 0.000 0.927 69 L CA -0.504 54.275 54.840 -0.103 0.000 0.968 69 L CB 2.494 44.454 42.059 -0.166 0.000 1.432 69 L HN -0.322 7.863 8.230 0.019 0.057 0.439 70 E N 3.658 123.852 120.200 -0.010 0.000 2.383 70 E HA -0.066 4.291 4.350 0.012 0.000 0.257 70 E C -0.470 176.125 176.600 -0.007 0.000 1.079 70 E CA 0.259 56.660 56.400 0.003 0.000 0.934 70 E CB -0.266 29.440 29.700 0.010 0.000 0.978 70 E HN 0.191 8.545 8.360 -0.009 0.000 0.462 71 N N 4.191 122.889 118.700 -0.003 0.000 2.434 71 N HA -0.082 4.651 4.740 -0.012 0.000 0.266 71 N C 0.373 175.885 175.510 0.003 0.000 1.223 71 N CA -0.347 52.700 53.050 -0.004 0.000 0.972 71 N CB 0.675 39.161 38.487 -0.002 0.000 1.207 71 N HN 0.082 8.464 8.380 0.003 0.000 0.525 72 S N -1.451 114.252 115.700 0.004 0.000 2.589 72 S HA -0.118 4.357 4.470 0.007 0.000 0.256 72 S C -0.886 173.722 174.600 0.014 0.000 1.383 72 S CA 0.490 58.695 58.200 0.009 0.000 0.983 72 S CB 0.447 63.655 63.200 0.012 0.000 0.908 72 S HN 0.232 8.543 8.310 0.001 0.000 0.572 73 D N -1.054 119.356 120.400 0.015 0.000 2.198 73 D HA 0.077 4.728 4.640 0.018 0.000 0.247 73 D C 0.799 177.112 176.300 0.021 0.000 1.010 73 D CA -0.517 53.494 54.000 0.017 0.000 0.880 73 D CB 2.155 42.964 40.800 0.015 0.000 1.209 73 D HN -0.123 8.256 8.370 0.015 0.000 0.451 74 S N 2.836 118.550 115.700 0.023 0.000 2.380 74 S HA -0.323 4.166 4.470 0.032 0.000 0.229 74 S C 1.137 175.752 174.600 0.024 0.000 1.043 74 S CA 1.208 59.424 58.200 0.027 0.000 1.038 74 S CB 0.239 63.454 63.200 0.026 0.000 0.872 74 S HN 0.323 8.646 8.310 0.022 0.000 0.456 75 G N 2.047 110.859 108.800 0.020 0.000 2.642 75 G HA2 -0.255 3.797 3.960 0.016 0.000 0.231 75 G HA3 -0.255 3.716 3.960 0.019 0.000 0.231 75 G C -2.402 172.508 174.900 0.017 0.000 1.338 75 G CA -0.961 44.150 45.100 0.018 0.000 0.883 75 G HN -0.517 7.884 8.290 0.019 -0.099 0.570 76 P HA 0.103 4.531 4.420 0.013 0.000 0.288 76 P C -0.884 176.425 177.300 0.015 0.000 1.291 76 P CA -0.843 62.265 63.100 0.014 0.000 0.766 76 P CB 0.651 32.358 31.700 0.012 0.000 1.242 77 S N 0.514 116.222 115.700 0.013 0.000 2.642 77 S HA 0.058 4.537 4.470 0.015 0.000 0.309 77 S C -0.250 174.357 174.600 0.011 0.000 1.125 77 S CA -0.572 57.635 58.200 0.012 0.000 1.055 77 S CB -0.878 62.327 63.200 0.010 0.000 1.157 77 S HN -0.038 8.279 8.310 0.011 0.000 0.513 78 S N 5.924 121.633 115.700 0.014 0.000 2.546 78 S HA -0.004 4.473 4.470 0.012 0.000 0.290 78 S C 0.477 175.082 174.600 0.009 0.000 1.262 78 S CA 0.561 58.769 58.200 0.013 0.000 1.083 78 S CB 0.725 63.935 63.200 0.018 0.000 0.859 78 S HN -0.152 8.168 8.310 0.018 0.000 0.495 79 G N 0.000 108.803 108.800 0.006 0.000 5.446 79 G HA2 0.000 nan 3.960 nan 0.000 0.244 79 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 79 G CA 0.000 45.101 45.100 0.002 0.000 0.502 79 G HN 0.000 8.294 8.290 0.006 0.000 0.925