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 1wgd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVTL LVKSPNQRHR DLELSGDRGW SVGHLKAHLS RVYPERPRPE DATA SEQUENCE DQRLIYSGKL LLDHQCLRDL LPKQEKRHVL HLVCNVKSGP SSG 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 3.968 3.960 0.014 0.000 0.244 1 G C 0.000 174.905 174.900 0.009 0.000 0.946 1 G CA 0.000 45.106 45.100 0.009 0.000 0.502 2 S N 3.678 119.381 115.700 0.004 0.000 2.404 2 S HA 0.321 4.794 4.470 0.006 0.000 0.309 2 S C -1.065 173.534 174.600 -0.002 0.000 1.076 2 S CA -0.094 58.108 58.200 0.003 0.000 1.095 2 S CB 0.461 63.662 63.200 0.002 0.000 0.972 2 S HN -0.017 8.294 8.310 0.002 0.000 0.484 3 S N 3.258 118.957 115.700 -0.002 0.000 2.542 3 S HA 0.182 4.645 4.470 -0.012 0.000 0.276 3 S C -1.224 173.369 174.600 -0.011 0.000 1.148 3 S CA 0.433 58.627 58.200 -0.011 0.000 0.886 3 S CB 1.416 64.605 63.200 -0.019 0.000 1.109 3 S HN 0.200 8.512 8.310 0.003 0.000 0.458 4 G N 3.005 111.795 108.800 -0.018 0.000 3.411 4 G HA2 0.203 4.149 3.960 -0.023 0.000 0.298 4 G HA3 0.203 4.158 3.960 -0.009 0.000 0.298 4 G C -1.503 173.383 174.900 -0.024 0.000 3.379 4 G CA 0.714 45.803 45.100 -0.018 0.000 0.608 4 G HN 0.220 8.498 8.290 -0.020 0.000 0.292 5 S N 2.390 118.068 115.700 -0.037 0.000 3.313 5 S HA 0.127 4.581 4.470 -0.027 0.000 0.247 5 S C 0.509 175.082 174.600 -0.046 0.000 1.058 5 S CA 0.329 58.507 58.200 -0.037 0.000 0.794 5 S CB 0.904 64.081 63.200 -0.039 0.000 0.842 5 S HN 0.321 8.601 8.310 -0.050 0.000 0.526 6 S N -1.148 114.509 115.700 -0.071 0.000 5.659 6 S HA 0.056 4.484 4.470 -0.071 0.000 0.135 6 S C -1.637 172.873 174.600 -0.151 0.000 1.128 6 S CA 0.821 58.969 58.200 -0.087 0.000 1.392 6 S CB 0.786 63.944 63.200 -0.070 0.000 1.926 6 S HN 0.287 8.547 8.310 -0.083 0.000 0.537 7 G N -0.537 108.165 108.800 -0.162 0.000 2.369 7 G HA2 -0.012 3.783 3.960 -0.274 0.000 0.295 7 G HA3 -0.012 3.736 3.960 -0.354 0.000 0.295 7 G C -2.238 172.557 174.900 -0.175 0.000 1.298 7 G CA -0.573 44.377 45.100 -0.251 0.000 0.940 7 G HN -0.493 7.726 8.290 -0.118 0.000 0.536 8 V N -4.418 115.378 119.914 -0.196 0.000 2.815 8 V HA 0.477 4.592 4.120 -0.008 0.000 0.314 8 V C -1.148 174.916 176.094 -0.050 0.000 1.064 8 V CA -3.531 58.748 62.300 -0.036 0.000 0.952 8 V CB 2.499 34.391 31.823 0.115 0.000 1.020 8 V HN 0.191 8.158 8.190 -0.321 0.031 0.439 9 T N 5.946 120.519 114.554 0.032 0.000 2.728 9 T HA 0.217 4.711 4.350 -0.039 -0.167 0.296 9 T C -0.757 173.997 174.700 0.089 0.000 0.940 9 T CA 1.322 63.427 62.100 0.008 0.000 1.013 9 T CB 0.138 68.990 68.868 -0.026 0.000 0.912 9 T HN 0.322 8.586 8.240 0.040 0.000 0.484 10 L N 7.048 128.299 121.223 0.046 0.000 2.272 10 L HA 0.372 4.940 4.340 0.142 -0.143 0.289 10 L C -1.433 175.458 176.870 0.035 0.000 1.032 10 L CA -1.132 53.750 54.840 0.069 0.000 0.810 10 L CB 1.038 43.117 42.059 0.034 0.000 1.205 10 L HN 1.237 9.355 8.230 -0.004 0.110 0.422 11 L N 5.128 126.364 121.223 0.022 0.000 2.282 11 L HA 0.138 4.578 4.340 -0.005 -0.103 0.287 11 L C -0.614 176.221 176.870 -0.059 0.000 1.075 11 L CA -0.867 53.960 54.840 -0.021 0.000 0.839 11 L CB 0.552 42.585 42.059 -0.044 0.000 1.219 11 L HN 1.123 9.247 8.230 0.047 0.134 0.434 12 V N 8.128 128.032 119.914 -0.018 0.000 2.341 12 V HA -0.183 4.014 4.120 -0.048 -0.106 0.248 12 V C -1.197 174.891 176.094 -0.010 0.000 1.107 12 V CA 0.979 63.270 62.300 -0.014 0.000 1.069 12 V CB -1.726 30.109 31.823 0.021 0.000 1.177 12 V HN 1.255 9.335 8.190 0.014 0.119 0.492 13 K N 7.475 127.808 120.400 -0.112 0.000 2.132 13 K HA 0.342 4.640 4.320 -0.036 0.000 0.241 13 K C -1.016 175.604 176.600 0.034 0.000 1.000 13 K CA -1.025 55.210 56.287 -0.087 0.000 0.911 13 K CB 3.333 35.706 32.500 -0.212 0.000 1.093 13 K HN 0.955 8.935 8.250 -0.237 0.128 0.460 14 S N -0.743 114.997 115.700 0.067 0.000 2.521 14 S HA 0.478 5.038 4.470 0.149 0.000 0.295 14 S C -1.870 172.797 174.600 0.112 0.000 1.098 14 S CA -2.957 55.311 58.200 0.114 0.000 0.999 14 S CB 0.582 63.845 63.200 0.106 0.000 1.034 14 S HN 0.527 8.851 8.310 0.024 0.000 0.483 15 P HA 0.018 4.494 4.420 0.092 0.000 0.230 15 P C -1.568 175.777 177.300 0.075 0.000 1.791 15 P CA -0.537 62.617 63.100 0.089 0.000 1.020 15 P CB -1.819 29.919 31.700 0.063 0.000 1.977 16 N N 0.176 118.925 118.700 0.082 0.000 2.650 16 N HA -0.371 4.458 4.740 0.148 0.000 0.272 16 N C -0.920 174.645 175.510 0.092 0.000 1.058 16 N CA 1.380 54.493 53.050 0.105 0.000 0.765 16 N CB -1.369 37.171 38.487 0.089 0.000 0.902 16 N HN 0.241 8.620 8.380 0.072 0.044 0.551 17 Q N -5.111 114.747 119.800 0.097 0.000 1.950 17 Q HA 0.039 4.418 4.340 0.064 0.000 0.207 17 Q C -1.155 174.890 176.000 0.075 0.000 0.813 17 Q CA -0.014 55.835 55.803 0.075 0.000 0.989 17 Q CB 0.833 29.611 28.738 0.067 0.000 1.241 17 Q HN 0.052 8.387 8.270 0.108 0.000 0.418 18 R N -2.416 118.144 120.500 0.100 0.000 1.775 18 R HA -0.047 4.327 4.340 0.057 0.000 0.034 18 R C -0.694 175.706 176.300 0.166 0.000 0.819 18 R CA 0.205 56.357 56.100 0.086 0.000 3.377 18 R CB 0.985 31.316 30.300 0.051 0.000 0.892 18 R HN 0.009 8.363 8.270 0.139 0.000 0.564 19 H N -1.569 117.511 119.070 0.017 0.000 3.253 19 H HA -0.263 4.307 4.556 0.023 0.000 0.181 19 H C -1.375 173.960 175.328 0.013 0.000 1.011 19 H CA 1.055 57.112 56.048 0.015 0.000 1.445 19 H CB 0.369 30.135 29.762 0.006 0.000 1.785 19 H HN -0.065 8.306 8.280 0.151 0.000 0.320 20 R N -2.400 118.068 120.500 -0.052 0.000 3.286 20 R HA -0.259 4.061 4.340 -0.033 0.000 0.524 20 R C -1.624 174.667 176.300 -0.016 0.000 0.855 20 R CA 0.862 56.954 56.100 -0.014 0.000 1.580 20 R CB -0.326 29.996 30.300 0.037 0.000 2.083 20 R HN 0.293 8.379 8.270 -0.307 0.000 0.541 21 D N -0.202 120.198 120.400 0.000 0.000 2.585 21 D HA 0.821 5.616 4.640 0.036 -0.133 0.254 21 D C -1.050 175.287 176.300 0.062 0.000 1.067 21 D CA -1.094 52.919 54.000 0.021 0.000 1.090 21 D CB 2.341 43.132 40.800 -0.015 0.000 1.408 21 D HN 0.051 8.422 8.370 0.001 0.000 0.554 22 L N -0.360 120.910 121.223 0.079 0.000 2.562 22 L HA 0.298 4.688 4.340 0.084 0.000 0.266 22 L C -2.209 174.703 176.870 0.070 0.000 0.949 22 L CA 0.539 55.440 54.840 0.103 0.000 0.879 22 L CB 3.569 45.749 42.059 0.201 0.000 1.278 22 L HN -0.179 8.085 8.230 0.058 0.000 0.404 23 E N 7.464 127.697 120.200 0.055 0.000 2.109 23 E HA 0.856 5.484 4.350 0.032 -0.258 0.278 23 E C -0.784 175.849 176.600 0.054 0.000 0.954 23 E CA -0.760 55.663 56.400 0.038 0.000 0.779 23 E CB 0.881 30.591 29.700 0.017 0.000 1.093 23 E HN 0.195 8.587 8.360 0.054 0.000 0.401 24 L N 0.317 121.572 121.223 0.054 0.000 2.277 24 L HA 0.594 4.984 4.340 0.083 0.000 0.254 24 L C -1.689 175.163 176.870 -0.030 0.000 1.044 24 L CA -2.309 52.575 54.840 0.073 0.000 0.842 24 L CB 3.857 46.021 42.059 0.175 0.000 1.422 24 L HN 0.450 8.705 8.230 0.042 0.000 0.422 25 S N -0.263 115.365 115.700 -0.119 0.000 2.585 25 S HA 0.148 4.587 4.470 -0.301 -0.150 0.273 25 S C 0.458 174.608 174.600 -0.750 0.000 1.339 25 S CA 1.086 59.022 58.200 -0.441 0.000 1.028 25 S CB 0.799 63.648 63.200 -0.584 0.000 0.906 25 S HN 0.378 8.687 8.310 -0.003 0.000 0.528 26 G N 2.484 110.842 108.800 -0.737 0.000 4.917 26 G HA2 0.217 3.853 3.960 -0.540 0.000 0.244 26 G HA3 0.217 4.003 3.960 -0.290 0.000 0.244 26 G C -1.983 172.556 174.900 -0.602 0.000 1.072 26 G CA -0.521 44.229 45.100 -0.584 0.000 0.850 26 G HN 0.418 8.366 8.290 -0.580 -0.006 0.559 27 D N 0.517 120.305 120.400 -1.019 0.000 2.703 27 D HA -0.282 4.085 4.640 -0.454 0.000 0.225 27 D C 1.433 177.551 176.300 -0.304 0.000 1.119 27 D CA 0.906 54.527 54.000 -0.632 0.000 0.845 27 D CB 1.342 41.695 40.800 -0.745 0.000 1.182 27 D HN -0.922 6.419 8.370 -1.715 0.000 0.493 28 R N 5.600 125.987 120.500 -0.189 0.000 2.293 28 R HA -0.283 3.978 4.340 -0.133 0.000 0.219 28 R C 1.537 177.815 176.300 -0.037 0.000 1.091 28 R CA 2.784 58.818 56.100 -0.111 0.000 1.004 28 R CB -0.214 30.032 30.300 -0.090 0.000 0.865 28 R HN 0.445 8.605 8.270 -0.183 0.000 0.469 29 G N -2.696 106.099 108.800 -0.009 0.000 2.603 29 G HA2 -0.094 3.898 3.960 0.054 0.000 0.214 29 G HA3 -0.094 3.988 3.960 0.081 -0.073 0.214 29 G C -0.148 174.873 174.900 0.202 0.000 1.140 29 G CA -0.689 44.457 45.100 0.078 0.000 0.800 29 G HN 0.081 8.619 8.290 -0.068 -0.288 0.533 30 W N 0.414 121.675 121.300 -0.065 0.000 1.731 30 W HA -0.209 4.425 4.660 -0.045 0.000 0.334 30 W C -1.506 174.993 176.519 -0.033 0.000 1.377 30 W CA 0.972 58.272 57.345 -0.074 0.000 1.549 30 W CB 0.410 29.771 29.460 -0.166 0.000 1.420 30 W HN -0.388 7.769 8.180 0.191 0.138 0.729 31 S N -5.125 110.680 115.700 0.174 0.000 2.619 31 S HA 0.317 4.833 4.470 0.076 0.000 0.280 31 S C 0.826 175.460 174.600 0.056 0.000 1.150 31 S CA -0.875 57.383 58.200 0.097 0.000 0.978 31 S CB 2.684 65.944 63.200 0.099 0.000 1.041 31 S HN -0.082 8.281 8.310 0.089 0.000 0.485 32 V N 6.249 126.174 119.914 0.017 0.000 2.252 32 V HA -0.645 3.478 4.120 0.005 0.000 0.255 32 V C 1.472 177.571 176.094 0.008 0.000 1.071 32 V CA 5.643 67.941 62.300 -0.004 0.000 1.050 32 V CB -0.475 31.320 31.823 -0.047 0.000 0.654 32 V HN 0.034 8.221 8.190 -0.005 0.000 0.448 33 G N -3.518 105.294 108.800 0.020 0.000 2.440 33 G HA2 -0.345 3.626 3.960 0.019 0.000 0.218 33 G HA3 -0.345 3.634 3.960 0.032 0.000 0.218 33 G C 0.352 175.279 174.900 0.045 0.000 1.154 33 G CA 2.197 47.314 45.100 0.028 0.000 0.767 33 G HN 0.564 8.750 8.290 0.019 0.115 0.552 34 H N 3.255 122.268 119.070 -0.095 0.000 2.276 34 H HA -0.180 4.291 4.556 -0.141 0.000 0.301 34 H C 2.004 177.194 175.328 -0.230 0.000 1.073 34 H CA 1.788 57.731 56.048 -0.174 0.000 1.311 34 H CB 0.499 30.120 29.762 -0.234 0.000 1.379 34 H HN -0.488 7.765 8.280 0.113 0.095 0.494 35 L N -0.012 121.101 121.223 -0.183 0.000 2.030 35 L HA -0.454 3.523 4.340 -0.606 0.000 0.222 35 L C 1.230 178.040 176.870 -0.098 0.000 1.082 35 L CA 3.235 57.932 54.840 -0.238 0.000 0.785 35 L CB -0.523 41.533 42.059 -0.006 0.000 0.895 35 L HN 0.747 8.793 8.230 -0.094 0.128 0.439 36 K N -1.788 118.587 120.400 -0.042 0.000 2.013 36 K HA -0.569 3.717 4.320 -0.056 0.000 0.225 36 K C 1.939 178.523 176.600 -0.027 0.000 1.056 36 K CA 3.884 60.151 56.287 -0.034 0.000 0.971 36 K CB -0.870 31.621 32.500 -0.014 0.000 0.731 36 K HN -0.107 8.128 8.250 -0.025 0.000 0.450 37 A N -1.257 121.564 122.820 0.002 0.000 1.869 37 A HA -0.363 3.959 4.320 0.004 0.000 0.218 37 A C 1.735 179.316 177.584 -0.005 0.000 1.203 37 A CA 3.167 55.212 52.037 0.013 0.000 0.638 37 A CB -1.036 17.994 19.000 0.050 0.000 0.831 37 A HN -0.258 7.903 8.150 0.018 0.000 0.450 38 H N -0.364 118.606 119.070 -0.167 0.000 2.357 38 H HA -0.384 4.063 4.556 -0.181 0.000 0.296 38 H C 2.324 177.578 175.328 -0.124 0.000 1.108 38 H CA 3.367 59.270 56.048 -0.242 0.000 1.273 38 H CB 0.148 29.543 29.762 -0.612 0.000 1.367 38 H HN -0.372 7.901 8.280 -0.012 0.000 0.498 39 L N -2.043 119.223 121.223 0.070 0.000 1.976 39 L HA -0.491 3.904 4.340 0.092 0.000 0.209 39 L C 1.568 178.410 176.870 -0.046 0.000 1.071 39 L CA 3.067 57.896 54.840 -0.018 0.000 0.746 39 L CB -0.003 41.951 42.059 -0.175 0.000 0.890 39 L HN 0.711 8.744 8.230 0.026 0.213 0.432 40 S N -1.821 113.856 115.700 -0.039 0.000 2.421 40 S HA -0.469 4.117 4.470 0.126 -0.040 0.239 40 S C 2.203 176.854 174.600 0.085 0.000 1.054 40 S CA 3.066 61.300 58.200 0.056 0.000 1.035 40 S CB -0.165 63.057 63.200 0.036 0.000 0.840 40 S HN 0.250 8.448 8.310 -0.053 0.080 0.475 41 R N -0.048 120.457 120.500 0.008 0.000 2.078 41 R HA -0.243 4.094 4.340 -0.004 0.000 0.224 41 R C 1.690 178.011 176.300 0.036 0.000 1.149 41 R CA 2.764 58.851 56.100 -0.022 0.000 0.916 41 R CB 0.154 30.365 30.300 -0.149 0.000 0.821 41 R HN -0.735 7.366 8.270 -0.036 0.147 0.434 42 V N -5.403 114.532 119.914 0.036 0.000 2.660 42 V HA -0.299 3.861 4.120 0.067 0.000 0.257 42 V C 0.601 176.827 176.094 0.219 0.000 1.088 42 V CA 2.471 64.836 62.300 0.109 0.000 1.106 42 V CB -0.197 31.710 31.823 0.140 0.000 0.686 42 V HN -0.766 7.408 8.190 -0.025 0.000 0.481 43 Y N 3.089 123.400 120.300 0.019 0.000 2.393 43 Y HA 0.260 4.827 4.550 0.028 0.000 0.338 43 Y C -1.995 173.912 175.900 0.013 0.000 1.029 43 Y CA -2.656 55.458 58.100 0.023 0.000 1.239 43 Y CB 0.435 38.912 38.460 0.028 0.000 1.170 43 Y HN 0.154 8.443 8.280 0.283 0.161 0.515 44 P HA 0.116 4.539 4.420 0.004 0.000 0.268 44 P C -1.431 175.838 177.300 -0.051 0.000 1.485 44 P CA 0.237 63.317 63.100 -0.034 0.000 1.102 44 P CB -1.067 30.599 31.700 -0.057 0.000 1.501 45 E N 0.579 120.782 120.200 0.004 0.000 1.187 45 E HA -0.095 4.253 4.350 -0.003 0.000 0.208 45 E C -0.375 176.248 176.600 0.039 0.000 1.023 45 E CA 0.041 56.447 56.400 0.010 0.000 0.949 45 E CB 0.440 30.136 29.700 -0.007 0.000 4.811 45 E HN -0.340 8.039 8.360 0.031 0.000 0.630 46 R N -1.409 119.132 120.500 0.068 0.000 3.125 46 R HA -0.210 4.328 4.340 0.069 -0.156 0.258 46 R C -2.657 173.681 176.300 0.064 0.000 0.968 46 R CA 0.189 56.325 56.100 0.060 0.000 0.656 46 R CB -2.733 27.587 30.300 0.032 0.000 1.251 46 R HN -0.441 7.886 8.270 0.095 0.000 0.428 47 P HA 0.031 4.494 4.420 0.072 0.000 0.318 47 P C -1.025 176.309 177.300 0.056 0.000 1.309 47 P CA -0.824 62.329 63.100 0.088 0.000 0.736 47 P CB 0.670 32.455 31.700 0.143 0.000 1.440 48 R N -4.283 116.245 120.500 0.047 0.000 2.664 48 R HA 0.431 4.785 4.340 0.024 0.000 0.286 48 R C -1.205 175.108 176.300 0.022 0.000 0.967 48 R CA -1.997 54.120 56.100 0.029 0.000 0.933 48 R CB 0.355 30.669 30.300 0.025 0.000 1.146 48 R HN 0.278 8.580 8.270 0.055 0.000 0.468 49 P HA -0.094 4.328 4.420 0.003 0.000 0.227 49 P C 0.302 177.608 177.300 0.010 0.000 1.161 49 P CA 2.266 65.371 63.100 0.007 0.000 0.788 49 P CB 0.518 32.220 31.700 0.004 0.000 0.822 50 E N -4.295 115.913 120.200 0.013 0.000 2.250 50 E HA -0.179 4.181 4.350 0.016 0.000 0.192 50 E C 0.608 177.220 176.600 0.020 0.000 0.986 50 E CA 1.932 58.341 56.400 0.016 0.000 0.849 50 E CB -0.050 29.659 29.700 0.013 0.000 0.797 50 E HN 0.055 8.397 8.360 0.013 0.026 0.482 51 D N -2.538 117.876 120.400 0.023 0.000 2.197 51 D HA -0.084 4.572 4.640 0.028 0.000 0.212 51 D C 0.713 177.033 176.300 0.034 0.000 0.963 51 D CA 0.819 54.837 54.000 0.030 0.000 0.864 51 D CB 0.186 41.008 40.800 0.036 0.000 1.009 51 D HN -0.341 7.935 8.370 0.023 0.108 0.479 52 Q N -0.194 119.624 119.800 0.030 0.000 2.388 52 Q HA -0.362 4.132 4.340 0.039 -0.131 0.302 52 Q C -0.294 175.717 176.000 0.019 0.000 1.149 52 Q CA 1.247 57.062 55.803 0.020 0.000 1.014 52 Q CB -0.467 28.262 28.738 -0.014 0.000 1.072 52 Q HN -0.202 7.970 8.270 0.027 0.114 0.395 53 R N 5.270 125.790 120.500 0.033 0.000 2.220 53 R HA 0.026 4.384 4.340 0.030 0.000 0.340 53 R C -1.689 174.636 176.300 0.043 0.000 1.076 53 R CA -0.708 55.414 56.100 0.037 0.000 0.920 53 R CB 0.818 31.145 30.300 0.045 0.000 1.062 53 R HN 0.727 8.914 8.270 0.047 0.111 0.469 54 L N 6.492 127.737 121.223 0.036 0.000 2.260 54 L HA 0.160 4.635 4.340 0.058 -0.100 0.289 54 L C -1.557 175.362 176.870 0.082 0.000 1.057 54 L CA -0.481 54.390 54.840 0.052 0.000 0.811 54 L CB 1.062 43.137 42.059 0.027 0.000 1.184 54 L HN 0.506 8.752 8.230 0.027 0.000 0.429 55 I N 4.442 125.095 120.570 0.139 0.000 2.689 55 I HA 0.319 4.696 4.170 0.123 -0.133 0.299 55 I C -2.288 174.018 176.117 0.315 0.000 1.059 55 I CA -0.979 60.415 61.300 0.157 0.000 1.055 55 I CB 4.412 42.450 38.000 0.063 0.000 1.243 55 I HN 0.472 8.674 8.210 0.168 0.108 0.425 56 Y N 7.341 127.710 120.300 0.114 0.000 2.488 56 Y HA 0.408 5.144 4.550 0.310 0.000 0.330 56 Y C -0.904 175.054 175.900 0.098 0.000 1.013 56 Y CA -1.551 56.646 58.100 0.161 0.000 1.304 56 Y CB 1.663 40.165 38.460 0.070 0.000 1.098 56 Y HN 0.832 9.145 8.280 0.252 0.118 0.498 57 S N 8.613 124.170 115.700 -0.239 0.000 3.695 57 S HA -0.365 3.992 4.470 -0.190 0.000 0.310 57 S C 0.010 174.463 174.600 -0.245 0.000 1.166 57 S CA 0.909 58.914 58.200 -0.325 0.000 0.882 57 S CB -0.634 62.228 63.200 -0.564 0.000 0.949 57 S HN 0.382 8.771 8.310 0.132 0.000 0.540 58 G N -3.386 105.237 108.800 -0.295 0.000 2.317 58 G HA2 -0.524 3.282 3.960 -0.257 0.000 0.227 58 G HA3 -0.524 3.340 3.960 -0.159 0.000 0.227 58 G C -0.725 174.128 174.900 -0.079 0.000 1.042 58 G CA 0.018 44.998 45.100 -0.200 0.000 0.623 58 G HN 0.136 8.158 8.290 -0.428 0.012 0.509 59 K N 3.869 124.261 120.400 -0.014 0.000 2.382 59 K HA -0.090 4.246 4.320 0.027 0.000 0.286 59 K C -0.671 175.974 176.600 0.074 0.000 1.062 59 K CA -0.330 55.991 56.287 0.056 0.000 1.000 59 K CB 0.075 32.653 32.500 0.130 0.000 0.954 59 K HN -0.596 7.548 8.250 -0.026 0.092 0.470 60 L N 5.741 126.987 121.223 0.038 0.000 2.453 60 L HA -0.120 4.341 4.340 0.046 -0.093 0.272 60 L C -0.674 176.217 176.870 0.035 0.000 1.182 60 L CA 0.835 55.698 54.840 0.037 0.000 0.858 60 L CB 0.850 42.922 42.059 0.021 0.000 1.120 60 L HN 0.229 8.473 8.230 0.022 0.000 0.474 61 L N 4.393 125.635 121.223 0.032 0.000 2.399 61 L HA 0.113 4.441 4.340 -0.020 0.000 0.265 61 L C -0.271 176.583 176.870 -0.026 0.000 1.089 61 L CA -0.539 54.298 54.840 -0.005 0.000 0.802 61 L CB 0.780 42.837 42.059 -0.003 0.000 1.180 61 L HN 0.965 9.102 8.230 0.044 0.120 0.454 62 L N -0.465 120.708 121.223 -0.084 0.000 2.378 62 L HA -0.002 4.326 4.340 -0.019 0.000 0.195 62 L C 0.630 177.465 176.870 -0.059 0.000 1.287 62 L CA 2.523 57.311 54.840 -0.087 0.000 1.364 62 L CB 0.272 42.199 42.059 -0.221 0.000 1.310 62 L HN 0.211 8.362 8.230 -0.132 0.000 0.732 63 D N -9.731 110.595 120.400 -0.123 0.000 1.367 63 D HA -0.110 4.483 4.640 -0.023 0.033 0.758 63 D C 1.325 177.616 176.300 -0.015 0.000 0.713 63 D CA 1.672 55.660 54.000 -0.021 0.000 1.249 63 D CB -0.814 40.024 40.800 0.065 0.000 1.531 63 D HN 0.044 8.213 8.370 -0.336 0.000 0.449 64 H N -0.323 118.747 119.070 0.001 0.000 2.470 64 H HA -0.053 4.504 4.556 0.002 0.000 0.289 64 H C 0.064 175.392 175.328 0.001 0.000 1.033 64 H CA 1.480 57.528 56.048 0.000 0.000 1.331 64 H CB -0.938 28.822 29.762 -0.003 0.000 1.414 64 H HN -0.033 8.214 8.280 -0.054 0.000 0.545 65 Q N 0.242 119.786 119.800 -0.426 0.000 2.369 65 Q HA -0.114 4.117 4.340 -0.182 0.000 0.295 65 Q C -0.559 175.376 176.000 -0.108 0.000 1.075 65 Q CA 0.811 56.462 55.803 -0.253 0.000 0.941 65 Q CB 0.497 29.061 28.738 -0.290 0.000 1.260 65 Q HN 0.066 7.851 8.270 -0.781 0.016 0.417 66 C N 0.403 119.659 119.300 -0.073 0.000 2.370 66 C HA 0.116 4.567 4.460 -0.015 0.000 0.354 66 C C 1.632 176.568 174.990 -0.091 0.000 1.218 66 C CA -1.015 57.976 59.018 -0.045 0.000 2.154 66 C CB 2.163 29.892 27.740 -0.019 0.000 2.391 66 C HN 0.481 8.667 8.230 -0.072 0.000 0.540 67 L N 4.332 125.504 121.223 -0.086 0.000 2.083 67 L HA -0.422 3.795 4.340 -0.204 0.000 0.209 67 L C 1.973 178.728 176.870 -0.192 0.000 1.083 67 L CA 3.084 57.825 54.840 -0.165 0.000 0.752 67 L CB -0.286 41.679 42.059 -0.158 0.000 0.899 67 L HN 0.843 9.053 8.230 -0.035 0.000 0.433 68 R N -1.500 118.924 120.500 -0.127 0.000 2.115 68 R HA -0.449 3.821 4.340 -0.117 0.000 0.239 68 R C 0.875 177.108 176.300 -0.112 0.000 1.133 68 R CA 3.393 59.429 56.100 -0.107 0.000 0.935 68 R CB -0.493 29.769 30.300 -0.063 0.000 0.853 68 R HN -0.778 7.436 8.270 -0.091 0.002 0.433 69 D N -3.511 116.829 120.400 -0.101 0.000 2.084 69 D HA -0.127 4.470 4.640 -0.071 0.000 0.194 69 D C 1.747 177.957 176.300 -0.149 0.000 0.990 69 D CA 2.549 56.491 54.000 -0.096 0.000 0.826 69 D CB 0.076 40.830 40.800 -0.077 0.000 0.971 69 D HN -0.576 7.741 8.370 -0.088 0.000 0.453 70 L N -1.987 119.108 121.223 -0.214 0.000 1.924 70 L HA -0.313 3.840 4.340 -0.311 0.000 0.222 70 L C 1.245 177.833 176.870 -0.471 0.000 1.081 70 L CA 2.258 56.882 54.840 -0.360 0.000 0.780 70 L CB -0.073 41.747 42.059 -0.398 0.000 0.891 70 L HN -0.497 7.619 8.230 -0.191 0.000 0.434 71 L N -4.584 116.341 121.223 -0.498 0.000 2.536 71 L HA -0.155 3.899 4.340 -0.477 0.000 0.294 71 L C -1.873 174.908 176.870 -0.149 0.000 1.257 71 L CA -0.362 54.223 54.840 -0.426 0.000 0.850 71 L CB -1.829 39.817 42.059 -0.689 0.000 1.105 71 L HN -0.183 7.686 8.230 -0.464 0.082 0.517 72 P HA 0.077 4.518 4.420 0.035 0.000 0.307 72 P C -1.404 175.934 177.300 0.064 0.000 1.306 72 P CA -0.650 62.496 63.100 0.076 0.000 0.742 72 P CB 0.778 32.560 31.700 0.137 0.000 1.349 73 K N -3.255 117.175 120.400 0.050 0.000 3.165 73 K HA 0.207 4.550 4.320 0.039 0.000 0.206 73 K C -0.820 175.796 176.600 0.027 0.000 1.123 73 K CA -0.064 56.242 56.287 0.032 0.000 0.978 73 K CB 0.105 32.612 32.500 0.011 0.000 0.749 73 K HN -0.047 8.232 8.250 0.048 0.000 0.454 74 Q N -0.753 119.068 119.800 0.035 0.000 2.039 74 Q HA 0.005 4.350 4.340 0.009 0.000 0.153 74 Q C -0.415 175.587 176.000 0.004 0.000 0.617 74 Q CA 0.683 56.495 55.803 0.016 0.000 0.885 74 Q CB 1.101 29.848 28.738 0.015 0.000 1.090 74 Q HN -0.170 8.133 8.270 0.056 0.000 0.300 75 E N 0.693 120.899 120.200 0.010 0.000 2.504 75 E HA -0.117 4.218 4.350 -0.025 0.000 0.266 75 E C -0.363 176.186 176.600 -0.084 0.000 1.239 75 E CA 0.370 56.756 56.400 -0.024 0.000 1.064 75 E CB 0.445 30.142 29.700 -0.004 0.000 0.996 75 E HN 0.030 8.409 8.360 0.033 0.000 0.479 76 K N 0.613 120.933 120.400 -0.134 0.000 2.259 76 K HA 0.143 4.345 4.320 -0.196 0.000 0.252 76 K C 0.066 176.467 176.600 -0.332 0.000 0.936 76 K CA -0.775 55.396 56.287 -0.194 0.000 0.810 76 K CB 1.360 33.791 32.500 -0.114 0.000 1.143 76 K HN 0.046 8.231 8.250 -0.108 0.000 0.427 77 R N -1.593 118.636 120.500 -0.451 0.000 3.538 77 R HA -0.431 3.755 4.340 -0.376 -0.072 0.602 77 R C -1.256 174.570 176.300 -0.791 0.000 0.241 77 R CA 1.329 57.145 56.100 -0.474 0.000 1.856 77 R CB -0.112 30.072 30.300 -0.194 0.000 0.926 77 R HN 0.285 8.340 8.270 -0.358 0.000 0.600 78 H N -3.586 115.491 119.070 0.012 0.000 2.996 78 H HA 0.242 4.848 4.556 0.082 0.000 0.368 78 H C -1.805 173.537 175.328 0.023 0.000 1.185 78 H CA -1.307 54.778 56.048 0.062 0.000 1.160 78 H CB 4.234 34.063 29.762 0.112 0.000 1.820 78 H HN 0.449 8.717 8.280 -0.021 0.000 0.547 79 V N 3.739 123.729 119.914 0.126 0.000 2.313 79 V HA 0.065 4.254 4.120 -0.052 -0.101 0.278 79 V C -1.574 174.464 176.094 -0.094 0.000 1.017 79 V CA -0.479 61.797 62.300 -0.039 0.000 0.823 79 V CB 0.145 31.909 31.823 -0.099 0.000 1.010 79 V HN 0.455 8.741 8.190 0.160 0.000 0.443 80 L N 6.138 127.299 121.223 -0.103 0.000 2.400 80 L HA 0.530 5.071 4.340 0.169 -0.099 0.264 80 L C -0.898 175.784 176.870 -0.313 0.000 1.061 80 L CA -1.448 53.373 54.840 -0.032 0.000 0.799 80 L CB 2.849 44.954 42.059 0.076 0.000 1.240 80 L HN 0.771 8.907 8.230 -0.072 0.050 0.461 81 H N -0.751 118.350 119.070 0.053 0.000 2.953 81 H HA 0.471 5.293 4.556 0.044 -0.240 0.290 81 H C -1.016 174.334 175.328 0.037 0.000 1.113 81 H CA -1.503 54.570 56.048 0.041 0.000 1.454 81 H CB 0.879 30.659 29.762 0.029 0.000 1.525 81 H HN 0.966 9.322 8.280 0.292 0.099 0.505 82 L N 7.037 128.321 121.223 0.101 0.000 2.268 82 L HA 0.455 5.068 4.340 0.045 -0.245 0.289 82 L C -1.620 175.317 176.870 0.113 0.000 1.064 82 L CA -1.207 53.659 54.840 0.044 0.000 0.824 82 L CB 0.507 42.494 42.059 -0.121 0.000 1.202 82 L HN -0.229 8.043 8.230 0.070 0.000 0.433 83 V N 8.244 128.220 119.914 0.104 0.000 2.383 83 V HA 0.080 4.286 4.120 0.143 0.000 0.275 83 V C -0.999 175.164 176.094 0.115 0.000 1.036 83 V CA -0.303 62.067 62.300 0.116 0.000 0.889 83 V CB 2.000 33.876 31.823 0.088 0.000 0.985 83 V HN 1.021 9.145 8.190 0.083 0.116 0.459 84 C N 8.674 128.066 119.300 0.153 0.000 2.536 84 C HA 0.041 4.585 4.460 0.140 0.000 0.396 84 C C -1.187 173.858 174.990 0.091 0.000 1.279 84 C CA 0.888 59.993 59.018 0.146 0.000 2.148 84 C CB 1.297 29.151 27.740 0.190 0.000 2.584 84 C HN 0.479 8.811 8.230 0.171 0.000 0.579 85 N N 5.923 124.667 118.700 0.073 0.000 2.480 85 N HA 0.215 4.985 4.740 0.050 0.000 0.289 85 N C -0.865 174.671 175.510 0.045 0.000 1.073 85 N CA -0.753 52.328 53.050 0.052 0.000 0.885 85 N CB 2.660 41.173 38.487 0.044 0.000 1.421 85 N HN 0.055 8.480 8.380 0.077 0.000 0.503 86 V N 2.057 121.993 119.914 0.038 0.000 4.089 86 V HA 0.065 4.205 4.120 0.033 0.000 0.267 86 V C -0.620 175.488 176.094 0.025 0.000 0.997 86 V CA -0.880 61.438 62.300 0.031 0.000 0.788 86 V CB 1.157 32.995 31.823 0.026 0.000 1.175 86 V HN 0.109 8.321 8.190 0.036 0.000 0.383 87 K N 0.269 120.681 120.400 0.020 0.000 3.157 87 K HA 0.019 4.349 4.320 0.017 0.000 0.173 87 K C -1.367 175.241 176.600 0.013 0.000 1.127 87 K CA -0.400 55.896 56.287 0.016 0.000 0.849 87 K CB -0.027 32.482 32.500 0.015 0.000 1.038 87 K HN 0.013 8.274 8.250 0.019 0.000 0.603 88 S N -0.590 115.117 115.700 0.013 0.000 3.400 88 S HA -0.151 4.326 4.470 0.011 0.000 0.854 88 S C -0.997 173.609 174.600 0.010 0.000 1.167 88 S CA 0.585 58.792 58.200 0.011 0.000 0.985 88 S CB 0.511 63.717 63.200 0.009 0.000 0.666 88 S HN -0.156 8.163 8.310 0.015 0.000 0.276 89 G N 1.223 110.029 108.800 0.009 0.000 2.537 89 G HA2 0.251 4.216 3.960 0.008 0.000 0.308 89 G HA3 0.251 4.215 3.960 0.007 0.000 0.308 89 G C -2.512 172.392 174.900 0.006 0.000 1.237 89 G CA -0.925 44.179 45.100 0.007 0.000 0.968 89 G HN 0.015 8.310 8.290 0.008 0.000 0.481 90 P HA 0.136 4.558 4.420 0.004 0.000 0.244 90 P C -0.851 176.451 177.300 0.003 0.000 1.769 90 P CA -0.984 62.118 63.100 0.004 0.000 1.102 90 P CB -1.006 30.696 31.700 0.003 0.000 1.937 91 S N 3.949 119.652 115.700 0.004 0.000 2.549 91 S HA -0.268 4.203 4.470 0.003 0.000 0.278 91 S C 0.384 174.985 174.600 0.002 0.000 1.344 91 S CA 1.099 59.301 58.200 0.003 0.000 1.025 91 S CB 0.665 63.867 63.200 0.003 0.000 0.851 91 S HN -0.331 7.956 8.310 0.004 0.025 0.530 92 S N 0.180 115.881 115.700 0.002 0.000 3.657 92 S HA -0.211 4.260 4.470 0.001 0.000 0.793 92 S C -0.353 174.248 174.600 0.001 0.000 1.375 92 S CA 0.183 58.383 58.200 0.001 0.000 1.212 92 S CB 0.183 63.384 63.200 0.001 0.000 0.468 92 S HN 0.335 8.646 8.310 0.002 0.000 0.550 93 G N 0.000 108.800 108.800 0.001 0.000 5.446 93 G HA2 0.000 nan 3.960 nan 0.000 0.244 93 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 93 G CA 0.000 45.100 45.100 0.000 0.000 0.502 93 G HN 0.000 8.290 8.290 0.000 0.000 0.925