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 1bd6_1_A DATA FIRST_RESID 1 DATA SEQUENCE AYVITEPCIG TKDASCVEVC PVDCIHEGED QYYIDPDVCI DCGACEAVCP DATA SEQUENCE VSAIYHEDFV PEEWKSYIQK NRDFFKK 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 A HA 0.000 4.323 4.320 0.005 0.000 0.000 1 A C 0.000 177.498 177.584 -0.143 0.000 0.000 1 A CA 0.000 52.064 52.037 0.046 0.000 0.000 1 A CB 0.000 19.099 19.000 0.166 0.000 0.000 2 Y N 1.424 121.744 120.300 0.034 0.000 2.313 2 Y HA 0.038 4.593 4.550 0.009 0.000 0.332 2 Y C -0.990 174.897 175.900 -0.022 0.000 1.071 2 Y CA 0.989 59.098 58.100 0.016 0.000 1.169 2 Y CB 1.345 39.825 38.460 0.032 0.000 1.192 2 Y HN -0.343 8.115 8.280 0.298 0.000 0.487 3 V N 1.520 121.466 119.914 0.053 0.000 3.078 3 V HA 0.224 4.371 4.120 0.045 0.000 0.311 3 V C -1.478 174.628 176.094 0.021 0.000 1.138 3 V CA -2.017 60.302 62.300 0.032 0.000 1.007 3 V CB 3.903 35.730 31.823 0.007 0.000 1.045 3 V HN 0.948 9.027 8.190 0.006 0.115 0.432 4 I N 2.838 123.375 120.570 -0.054 0.000 2.993 4 I HA -0.112 3.965 4.170 -0.155 0.000 0.286 4 I C -1.121 174.919 176.117 -0.128 0.000 1.215 4 I CA 0.724 61.921 61.300 -0.171 0.000 1.393 4 I CB 1.071 38.847 38.000 -0.372 0.000 1.371 4 I HN 0.157 8.489 8.210 -0.046 -0.150 0.602 5 T N -1.941 112.487 114.554 -0.209 0.000 2.838 5 T HA 0.177 4.352 4.350 -0.292 0.000 0.292 5 T C -0.000 174.304 174.700 -0.660 0.000 1.113 5 T CA -2.601 59.322 62.100 -0.294 0.000 1.008 5 T CB 3.189 72.122 68.868 0.108 0.000 1.259 5 T HN -0.317 7.765 8.240 -0.262 0.000 0.520 6 E N 2.675 122.231 120.200 -1.073 0.000 2.340 6 E HA -0.458 3.347 4.350 -0.909 0.000 0.246 6 E C -0.416 175.850 176.600 -0.558 0.000 1.077 6 E CA 5.597 61.389 56.400 -1.013 0.000 1.060 6 E CB -1.203 27.454 29.700 -1.738 0.000 0.935 6 E HN 0.601 8.199 8.360 -1.270 0.000 0.495 7 P HA -0.276 4.055 4.420 -0.149 0.000 0.218 7 P C 0.791 177.982 177.300 -0.181 0.000 1.146 7 P CA 2.220 65.207 63.100 -0.188 0.000 0.813 7 P CB -0.646 31.014 31.700 -0.067 0.000 0.778 8 C N -3.031 116.128 119.300 -0.234 0.000 2.446 8 C HA -0.186 4.194 4.460 -0.133 0.000 0.279 8 C C -0.071 174.806 174.990 -0.189 0.000 1.366 8 C CA 0.385 59.288 59.018 -0.191 0.000 1.763 8 C CB -0.877 26.741 27.740 -0.204 0.000 1.929 8 C HN -0.417 7.601 8.230 -0.304 0.031 0.509 9 I N 0.786 121.202 120.570 -0.256 0.000 2.821 9 I HA -0.556 3.610 4.170 -0.200 -0.116 0.294 9 I C 1.737 177.783 176.117 -0.118 0.000 1.210 9 I CA 2.929 64.107 61.300 -0.203 0.000 1.430 9 I CB -0.909 36.951 38.000 -0.233 0.000 1.356 9 I HN 0.008 7.876 8.210 -0.334 0.141 0.563 10 G N 8.431 117.181 108.800 -0.083 0.000 2.550 10 G HA2 -0.407 3.669 3.960 -0.042 0.000 0.233 10 G HA3 -0.407 3.526 3.960 -0.044 0.000 0.233 10 G C 0.207 175.080 174.900 -0.046 0.000 1.170 10 G CA 1.524 46.593 45.100 -0.052 0.000 0.693 10 G HN 1.223 9.965 8.290 -0.086 -0.503 0.512 11 T N 2.892 117.414 114.554 -0.053 0.000 2.665 11 T HA -0.280 4.053 4.350 -0.029 0.000 0.268 11 T C 1.234 175.919 174.700 -0.026 0.000 1.035 11 T CA 2.995 65.071 62.100 -0.039 0.000 1.151 11 T CB 0.230 69.069 68.868 -0.048 0.000 0.862 11 T HN -0.381 7.717 8.240 -0.071 0.099 0.438 12 K N -2.978 117.404 120.400 -0.031 0.000 4.018 12 K HA -0.370 3.920 4.320 -0.050 0.000 0.416 12 K C -1.916 174.712 176.600 0.047 0.000 0.464 12 K CA 2.925 59.194 56.287 -0.031 0.000 1.816 12 K CB -0.700 31.764 32.500 -0.060 0.000 0.928 12 K HN 0.439 8.655 8.250 -0.056 0.000 0.497 13 D N -0.726 119.719 120.400 0.075 0.000 2.579 13 D HA 0.209 5.044 4.640 0.325 0.000 0.257 13 D C -1.678 174.663 176.300 0.068 0.000 1.176 13 D CA -0.302 53.791 54.000 0.155 0.000 0.914 13 D CB 2.416 43.288 40.800 0.119 0.000 1.431 13 D HN -0.047 8.236 8.370 0.030 0.106 0.454 14 A N 0.328 123.179 122.820 0.051 0.000 1.428 14 A HA 0.082 4.404 4.320 0.003 0.000 0.209 14 A C -1.351 176.227 177.584 -0.010 0.000 1.887 14 A CA 0.398 52.437 52.037 0.004 0.000 1.545 14 A CB 0.387 19.375 19.000 -0.021 0.000 1.456 14 A HN 0.083 8.280 8.150 0.079 0.000 0.330 15 S N -1.593 114.091 115.700 -0.027 0.000 2.651 15 S HA 0.116 4.561 4.470 -0.041 0.000 0.279 15 S C 0.020 174.545 174.600 -0.125 0.000 1.148 15 S CA -1.380 56.788 58.200 -0.053 0.000 0.837 15 S CB 1.517 64.716 63.200 -0.002 0.000 1.138 15 S HN -0.392 7.896 8.310 -0.037 0.000 0.478 16 C N 2.020 121.187 119.300 -0.220 0.000 2.793 16 C HA 0.024 4.381 4.460 -0.173 0.000 0.285 16 C C 1.828 176.666 174.990 -0.254 0.000 1.325 16 C CA 0.213 59.091 59.018 -0.233 0.000 1.694 16 C CB -1.782 25.802 27.740 -0.260 0.000 2.151 16 C HN 0.366 8.422 8.230 -0.290 0.000 0.532 17 V N 3.751 123.430 119.914 -0.391 0.000 2.477 17 V HA -0.607 3.277 4.120 -0.393 0.000 0.216 17 V C 0.722 176.698 176.094 -0.197 0.000 0.995 17 V CA 3.762 65.855 62.300 -0.346 0.000 1.088 17 V CB -0.235 31.369 31.823 -0.365 0.000 0.980 17 V HN 0.229 8.078 8.190 -0.569 0.000 0.487 18 E N -2.793 117.327 120.200 -0.135 0.000 2.204 18 E HA -0.266 4.037 4.350 -0.078 0.000 0.195 18 E C 0.928 177.474 176.600 -0.089 0.000 0.990 18 E CA 2.242 58.589 56.400 -0.089 0.000 0.821 18 E CB -0.761 28.904 29.700 -0.058 0.000 0.750 18 E HN 0.158 8.440 8.360 -0.130 0.000 0.477 19 V N -5.392 114.459 119.914 -0.106 0.000 2.809 19 V HA -0.086 3.988 4.120 -0.077 0.000 0.256 19 V C 0.448 176.484 176.094 -0.096 0.000 1.080 19 V CA 0.743 62.986 62.300 -0.094 0.000 1.102 19 V CB -0.560 31.202 31.823 -0.101 0.000 0.705 19 V HN -0.298 7.783 8.190 -0.124 0.034 0.475 20 C N 4.009 123.242 119.300 -0.113 0.000 2.566 20 C HA 0.244 4.639 4.460 -0.108 0.000 0.393 20 C C -0.380 174.560 174.990 -0.083 0.000 1.309 20 C CA -2.024 56.928 59.018 -0.110 0.000 1.801 20 C CB -0.736 26.920 27.740 -0.139 0.000 2.493 20 C HN -0.538 7.570 8.230 -0.130 0.044 0.575 21 P HA -0.164 4.229 4.420 -0.045 0.000 0.217 21 P C -0.807 176.468 177.300 -0.043 0.000 1.151 21 P CA 1.915 64.986 63.100 -0.049 0.000 0.849 21 P CB -0.045 31.631 31.700 -0.041 0.000 0.787 22 V N -7.032 112.852 119.914 -0.050 0.000 3.121 22 V HA 0.328 4.432 4.120 -0.028 0.000 0.344 22 V C -0.532 175.525 176.094 -0.062 0.000 1.390 22 V CA -1.423 60.852 62.300 -0.041 0.000 1.177 22 V CB 0.169 31.974 31.823 -0.029 0.000 1.163 22 V HN -0.726 7.394 8.190 -0.062 0.032 0.484 23 D N -2.410 117.939 120.400 -0.086 0.000 2.913 23 D HA -0.374 4.182 4.640 -0.139 0.000 0.228 23 D C 0.544 176.701 176.300 -0.239 0.000 1.180 23 D CA 1.877 55.805 54.000 -0.120 0.000 0.761 23 D CB -1.875 38.891 40.800 -0.057 0.000 1.085 23 D HN 0.094 8.234 8.370 -0.079 0.183 0.420 24 C N -5.878 113.254 119.300 -0.279 0.000 2.379 24 C HA 0.158 4.330 4.460 -0.480 0.000 0.346 24 C C -1.341 173.166 174.990 -0.805 0.000 1.305 24 C CA -2.535 56.204 59.018 -0.465 0.000 1.657 24 C CB -1.090 26.533 27.740 -0.196 0.000 1.739 24 C HN -0.469 7.582 8.230 -0.181 0.070 0.594 25 I N 2.994 123.125 120.570 -0.731 0.000 2.312 25 I HA 0.387 4.504 4.170 -0.355 -0.161 0.291 25 I C -0.335 175.465 176.117 -0.529 0.000 1.031 25 I CA -0.237 60.752 61.300 -0.518 0.000 1.293 25 I CB 0.515 38.263 38.000 -0.420 0.000 1.403 25 I HN -0.349 7.369 8.210 -0.622 0.119 0.484 26 H N 7.971 127.167 119.070 0.211 0.000 2.717 26 H HA 0.435 5.172 4.556 0.301 0.000 0.366 26 H C -1.259 174.413 175.328 0.573 0.000 1.132 26 H CA -1.813 54.449 56.048 0.357 0.000 1.180 26 H CB 4.014 33.960 29.762 0.306 0.000 1.678 26 H HN 1.021 9.282 8.280 0.144 0.105 0.537 27 E N 1.867 122.408 120.200 0.568 0.000 2.390 27 E HA -0.215 4.341 4.350 0.343 0.000 0.261 27 E C -0.143 176.764 176.600 0.511 0.000 1.076 27 E CA 1.195 57.822 56.400 0.377 0.000 0.905 27 E CB 0.767 30.521 29.700 0.089 0.000 0.984 27 E HN 0.432 9.078 8.360 0.476 0.000 0.427 28 G N 3.588 112.728 108.800 0.566 0.000 3.247 28 G HA2 0.149 4.364 3.960 0.425 0.000 0.163 28 G HA3 0.149 4.409 3.960 0.500 0.000 0.163 28 G C -0.298 174.770 174.900 0.280 0.000 1.206 28 G CA -0.232 45.167 45.100 0.500 0.000 0.918 28 G HN 0.247 8.829 8.290 0.485 0.000 0.625 29 E N 0.471 120.829 120.200 0.263 0.000 2.007 29 E HA -0.275 4.138 4.350 0.105 0.000 0.194 29 E C 0.465 177.122 176.600 0.096 0.000 0.999 29 E CA 2.800 59.289 56.400 0.148 0.000 0.811 29 E CB 0.030 29.817 29.700 0.145 0.000 0.762 29 E HN 0.322 8.870 8.360 0.314 0.000 0.450 30 D N -3.562 116.898 120.400 0.099 0.000 3.154 30 D HA -0.037 4.602 4.640 -0.002 0.000 0.278 30 D C -0.953 175.332 176.300 -0.025 0.000 1.460 30 D CA 0.450 54.462 54.000 0.020 0.000 1.114 30 D CB 0.724 41.528 40.800 0.007 0.000 1.151 30 D HN 0.223 8.691 8.370 0.163 0.000 0.376 31 Q N -3.069 116.717 119.800 -0.023 0.000 2.316 31 Q HA 0.014 4.284 4.340 -0.117 0.000 0.215 31 Q C -0.379 175.614 176.000 -0.012 0.000 1.020 31 Q CA -0.714 55.034 55.803 -0.091 0.000 0.970 31 Q CB 1.558 30.178 28.738 -0.196 0.000 1.187 31 Q HN -0.413 7.853 8.270 -0.007 0.000 0.546 32 Y N -2.467 117.789 120.300 -0.073 0.000 2.299 32 Y HA -0.136 4.640 4.550 0.240 -0.082 0.335 32 Y C 0.393 176.124 175.900 -0.281 0.000 1.287 32 Y CA 1.318 59.425 58.100 0.012 0.000 1.424 32 Y CB 1.154 39.613 38.460 -0.002 0.000 1.326 32 Y HN 0.023 8.444 8.280 0.235 0.000 0.567 33 Y N -4.147 116.322 120.300 0.282 0.000 2.662 33 Y HA 0.318 4.964 4.550 0.063 -0.058 0.335 33 Y C -1.103 174.939 175.900 0.237 0.000 1.066 33 Y CA -1.545 56.678 58.100 0.205 0.000 1.116 33 Y CB 3.972 42.563 38.460 0.218 0.000 1.308 33 Y HN 0.932 9.503 8.280 0.673 0.113 0.502 34 I N -2.217 118.560 120.570 0.345 0.000 2.647 34 I HA 0.416 4.757 4.170 -0.042 -0.195 0.295 34 I C -1.206 175.059 176.117 0.247 0.000 1.078 34 I CA -1.682 59.696 61.300 0.130 0.000 1.048 34 I CB 3.908 41.930 38.000 0.036 0.000 1.239 34 I HN 0.494 9.327 8.210 0.410 -0.377 0.421 35 D N 5.388 125.750 120.400 -0.065 0.000 2.352 35 D HA 0.356 5.267 4.640 0.451 0.000 0.245 35 D C -0.785 175.574 176.300 0.098 0.000 1.224 35 D CA -2.612 51.431 54.000 0.072 0.000 0.879 35 D CB 1.899 42.600 40.800 -0.166 0.000 1.057 35 D HN -0.028 8.183 8.370 -0.265 0.000 0.491 36 P HA 0.102 4.571 4.420 0.083 0.000 0.229 36 P C -0.157 177.192 177.300 0.081 0.000 1.160 36 P CA 1.103 64.259 63.100 0.093 0.000 0.777 36 P CB 0.722 32.462 31.700 0.065 0.000 0.814 37 D N -2.505 117.952 120.400 0.095 0.000 2.301 37 D HA -0.018 4.663 4.640 0.068 0.000 0.206 37 D C 1.276 177.615 176.300 0.064 0.000 0.979 37 D CA 1.473 55.521 54.000 0.080 0.000 0.874 37 D CB 0.397 41.253 40.800 0.094 0.000 0.968 37 D HN 0.150 8.892 8.370 0.126 -0.297 0.510 38 V N -0.251 119.698 119.914 0.058 0.000 2.323 38 V HA -0.191 3.950 4.120 0.034 0.000 0.244 38 V C 0.360 176.469 176.094 0.026 0.000 1.041 38 V CA 1.887 64.207 62.300 0.033 0.000 1.025 38 V CB 0.558 32.390 31.823 0.014 0.000 0.656 38 V HN -0.100 8.560 8.190 0.070 -0.429 0.451 39 C N 0.857 120.174 119.300 0.027 0.000 2.538 39 C HA -0.170 4.296 4.460 0.010 0.000 0.408 39 C C 0.678 175.706 174.990 0.062 0.000 1.421 39 C CA 1.236 60.276 59.018 0.037 0.000 1.642 39 C CB 0.210 27.987 27.740 0.062 0.000 2.553 39 C HN -0.366 7.881 8.230 0.030 0.000 0.604 40 I N 1.542 122.143 120.570 0.052 0.000 3.812 40 I HA 0.114 4.315 4.170 0.052 0.000 0.319 40 I C -1.112 175.054 176.117 0.082 0.000 1.353 40 I CA -1.443 59.889 61.300 0.053 0.000 1.170 40 I CB -0.785 37.230 38.000 0.025 0.000 1.057 40 I HN 0.005 8.234 8.210 0.031 0.000 0.411 41 D N 0.227 120.719 120.400 0.154 0.000 3.205 41 D HA -0.418 4.514 4.640 0.486 0.000 0.227 41 D C -0.716 175.666 176.300 0.136 0.000 1.171 41 D CA 1.553 55.701 54.000 0.247 0.000 0.929 41 D CB -1.517 39.383 40.800 0.167 0.000 0.900 41 D HN -0.381 8.012 8.370 0.170 0.080 0.404 42 C N -0.869 118.450 119.300 0.033 0.000 2.771 42 C HA 0.392 4.819 4.460 -0.055 0.000 0.333 42 C C -0.570 174.222 174.990 -0.330 0.000 1.267 42 C CA -2.738 56.220 59.018 -0.101 0.000 1.721 42 C CB 3.240 30.933 27.740 -0.078 0.000 2.222 42 C HN 0.285 8.550 8.230 0.059 0.000 0.485 43 G N -1.404 107.243 108.800 -0.255 0.000 3.277 43 G HA2 0.207 3.866 3.960 -0.501 0.000 0.243 43 G HA3 0.207 4.057 3.960 -0.184 0.000 0.243 43 G C -0.290 174.467 174.900 -0.237 0.000 1.107 43 G CA -0.082 44.838 45.100 -0.301 0.000 0.771 43 G HN 0.395 8.592 8.290 -0.154 0.000 0.544 44 A N 2.183 124.882 122.820 -0.202 0.000 1.832 44 A HA -0.171 4.077 4.320 -0.120 0.000 0.214 44 A C 1.237 178.723 177.584 -0.163 0.000 1.200 44 A CA 2.986 54.933 52.037 -0.149 0.000 0.610 44 A CB -0.370 18.557 19.000 -0.121 0.000 0.842 44 A HN -0.590 7.381 8.150 -0.203 0.058 0.444 45 C N -2.732 116.455 119.300 -0.189 0.000 2.413 45 C HA -0.360 4.008 4.460 -0.154 0.000 0.276 45 C C 1.578 176.458 174.990 -0.185 0.000 1.248 45 C CA 2.145 61.056 59.018 -0.179 0.000 1.742 45 C CB -1.912 25.722 27.740 -0.177 0.000 2.017 45 C HN 0.370 8.481 8.230 -0.199 0.000 0.481 46 E N 3.500 123.549 120.200 -0.252 0.000 2.086 46 E HA -0.523 3.732 4.350 -0.157 0.000 0.205 46 E C 1.758 178.281 176.600 -0.128 0.000 1.027 46 E CA 3.412 59.687 56.400 -0.207 0.000 0.830 46 E CB -0.411 29.097 29.700 -0.320 0.000 0.751 46 E HN 0.055 8.203 8.360 -0.354 0.000 0.456 47 A N -2.398 120.350 122.820 -0.120 0.000 1.930 47 A HA -0.138 4.151 4.320 -0.052 0.000 0.217 47 A C 1.508 179.048 177.584 -0.074 0.000 1.175 47 A CA 2.660 54.651 52.037 -0.076 0.000 0.627 47 A CB -0.506 18.453 19.000 -0.070 0.000 0.815 47 A HN -0.503 7.556 8.150 -0.152 0.000 0.443 48 V N -1.450 118.409 119.914 -0.091 0.000 2.488 48 V HA -0.087 3.993 4.120 -0.066 0.000 0.246 48 V C 0.404 176.447 176.094 -0.085 0.000 1.046 48 V CA 1.184 63.435 62.300 -0.082 0.000 1.053 48 V CB 0.415 32.184 31.823 -0.090 0.000 0.679 48 V HN -0.757 7.275 8.190 -0.110 0.092 0.458 49 C N 2.791 122.027 119.300 -0.107 0.000 2.633 49 C HA 0.062 4.457 4.460 -0.108 0.000 0.415 49 C C -1.648 173.283 174.990 -0.097 0.000 1.393 49 C CA -2.414 56.535 59.018 -0.115 0.000 1.700 49 C CB -0.341 27.308 27.740 -0.151 0.000 2.541 49 C HN -0.007 8.150 8.230 -0.121 0.000 0.603 50 P HA -0.093 4.302 4.420 -0.041 0.000 0.258 50 P C -0.937 176.328 177.300 -0.059 0.000 1.187 50 P CA 1.088 64.156 63.100 -0.054 0.000 0.767 50 P CB -0.295 31.380 31.700 -0.042 0.000 0.770 51 V N 1.764 121.659 119.914 -0.032 0.000 3.774 51 V HA -0.523 3.614 4.120 0.028 0.000 0.216 51 V C -0.391 175.661 176.094 -0.070 0.000 0.441 51 V CA 1.294 63.594 62.300 0.001 0.000 0.985 51 V CB -1.938 29.911 31.823 0.044 0.000 1.085 51 V HN 0.368 8.544 8.190 -0.023 0.000 1.240 52 S N -2.823 112.781 115.700 -0.160 0.000 3.550 52 S HA -0.451 3.912 4.470 -0.252 -0.045 0.372 52 S C -0.215 173.913 174.600 -0.787 0.000 0.966 52 S CA 1.596 59.592 58.200 -0.339 0.000 1.229 52 S CB -1.612 61.466 63.200 -0.203 0.000 0.917 52 S HN 0.250 8.351 8.310 -0.112 0.141 0.496 53 A N -3.106 119.435 122.820 -0.466 0.000 1.986 53 A HA -0.307 3.782 4.320 -0.385 0.000 0.220 53 A C 0.277 177.606 177.584 -0.424 0.000 1.171 53 A CA 2.068 53.859 52.037 -0.410 0.000 0.640 53 A CB 0.606 19.480 19.000 -0.211 0.000 0.811 53 A HN -0.585 7.398 8.150 -0.278 0.000 0.451 54 I N -0.847 119.527 120.570 -0.326 0.000 2.576 54 I HA -0.148 4.140 4.170 -0.084 -0.168 0.288 54 I C -0.940 175.115 176.117 -0.102 0.000 1.126 54 I CA 1.043 62.256 61.300 -0.145 0.000 1.362 54 I CB -1.466 36.489 38.000 -0.073 0.000 1.419 54 I HN -0.928 7.089 8.210 -0.301 0.013 0.533 55 Y N 7.034 127.444 120.300 0.183 0.000 2.509 55 Y HA 0.221 4.972 4.550 0.334 0.000 0.341 55 Y C -1.126 174.756 175.900 -0.031 0.000 1.038 55 Y CA -1.874 56.351 58.100 0.207 0.000 1.089 55 Y CB 3.825 42.418 38.460 0.221 0.000 1.241 55 Y HN 0.881 9.260 8.280 0.165 0.000 0.468 56 H N 3.696 122.648 119.070 -0.196 0.000 2.732 56 H HA 0.094 4.188 4.556 -0.977 -0.125 0.351 56 H C 1.750 176.841 175.328 -0.395 0.000 1.090 56 H CA 1.890 57.449 56.048 -0.816 0.000 1.431 56 H CB 1.684 30.513 29.762 -1.555 0.000 1.447 56 H HN 0.574 9.001 8.280 0.244 0.000 0.582 57 E N 6.065 125.619 120.200 -1.077 0.000 2.187 57 E HA -0.470 3.725 4.350 -0.259 0.000 0.199 57 E C 0.279 176.692 176.600 -0.313 0.000 1.004 57 E CA 3.138 59.220 56.400 -0.530 0.000 0.813 57 E CB -0.354 29.056 29.700 -0.484 0.000 0.736 57 E HN -0.036 7.446 8.360 -1.463 0.000 0.468 58 D N -1.480 118.713 120.400 -0.346 0.000 2.091 58 D HA -0.182 4.459 4.640 0.002 0.000 0.199 58 D C 1.972 178.377 176.300 0.174 0.000 0.980 58 D CA 2.683 56.684 54.000 0.001 0.000 0.831 58 D CB 0.525 41.412 40.800 0.145 0.000 0.987 58 D HN -0.876 6.999 8.370 -0.763 0.037 0.460 59 F N -1.694 118.280 119.950 0.040 0.000 2.216 59 F HA -0.118 4.401 4.527 -0.013 0.000 0.300 59 F C 1.322 177.090 175.800 -0.053 0.000 1.085 59 F CA 0.437 58.438 58.000 0.000 0.000 1.326 59 F CB -0.493 38.536 39.000 0.048 0.000 1.027 59 F HN -0.557 7.741 8.300 -0.005 0.000 0.497 60 V N 0.974 120.987 119.914 0.165 0.000 2.625 60 V HA -0.168 4.057 4.120 0.174 0.000 0.305 60 V C -1.578 174.560 176.094 0.073 0.000 1.055 60 V CA -0.097 62.290 62.300 0.145 0.000 1.209 60 V CB -0.207 31.712 31.823 0.159 0.000 0.877 60 V HN -0.003 8.230 8.190 0.111 0.023 0.489 61 P HA 0.066 4.421 4.420 -0.109 0.000 0.269 61 P C 0.523 177.760 177.300 -0.105 0.000 1.209 61 P CA -0.389 62.629 63.100 -0.137 0.000 0.776 61 P CB 0.924 32.402 31.700 -0.370 0.000 0.876 62 E N 2.903 123.037 120.200 -0.110 0.000 2.086 62 E HA -0.474 3.852 4.350 -0.040 0.000 0.200 62 E C 2.220 178.756 176.600 -0.106 0.000 1.012 62 E CA 3.986 60.337 56.400 -0.082 0.000 0.812 62 E CB -0.502 29.148 29.700 -0.084 0.000 0.743 62 E HN 0.515 8.808 8.360 -0.111 0.000 0.453 63 E N -1.778 118.289 120.200 -0.221 0.000 2.108 63 E HA -0.292 3.951 4.350 -0.178 0.000 0.203 63 E C 2.044 178.574 176.600 -0.117 0.000 1.022 63 E CA 2.725 58.953 56.400 -0.288 0.000 0.823 63 E CB -0.276 29.059 29.700 -0.608 0.000 0.744 63 E HN 0.315 8.510 8.360 -0.268 0.004 0.456 64 W N -4.108 117.179 121.300 -0.022 0.000 3.220 64 W HA 0.497 5.079 4.660 -0.130 0.000 0.328 64 W C 1.971 178.511 176.519 0.036 0.000 1.205 64 W CA -1.935 55.427 57.345 0.028 0.000 1.773 64 W CB -0.124 29.466 29.460 0.216 0.000 1.086 64 W HN 0.178 8.134 8.180 -0.134 0.144 0.622 65 K N 1.729 122.217 120.400 0.147 0.000 2.211 65 K HA -0.430 3.949 4.320 0.099 0.000 0.204 65 K C 1.851 178.491 176.600 0.066 0.000 1.047 65 K CA 4.265 60.604 56.287 0.086 0.000 0.935 65 K CB -0.699 31.820 32.500 0.030 0.000 0.728 65 K HN -0.057 8.103 8.250 0.077 0.136 0.452 66 S N 0.749 116.464 115.700 0.025 0.000 2.359 66 S HA -0.363 4.098 4.470 -0.014 0.000 0.222 66 S C 1.898 176.505 174.600 0.011 0.000 1.038 66 S CA 3.785 61.965 58.200 -0.033 0.000 1.051 66 S CB -0.618 62.496 63.200 -0.143 0.000 0.944 66 S HN -0.331 7.960 8.310 0.022 0.032 0.433 67 Y N 1.842 122.210 120.300 0.114 0.000 2.207 67 Y HA -0.276 4.308 4.550 0.057 0.000 0.287 67 Y C 2.337 178.274 175.900 0.062 0.000 1.156 67 Y CA 2.928 61.070 58.100 0.069 0.000 1.182 67 Y CB -0.643 37.831 38.460 0.023 0.000 0.979 67 Y HN -0.934 7.218 8.280 -0.096 0.070 0.521 68 I N -0.675 120.029 120.570 0.223 0.000 2.179 68 I HA -0.523 3.734 4.170 0.144 0.000 0.242 68 I C 1.969 178.154 176.117 0.114 0.000 1.088 68 I CA 2.162 63.545 61.300 0.139 0.000 1.357 68 I CB -0.896 37.154 38.000 0.084 0.000 1.051 68 I HN -0.026 8.257 8.210 0.234 0.067 0.409 69 Q N -0.453 119.402 119.800 0.091 0.000 2.096 69 Q HA -0.558 3.825 4.340 0.070 0.000 0.204 69 Q C 2.304 178.357 176.000 0.090 0.000 0.982 69 Q CA 3.772 59.620 55.803 0.075 0.000 0.850 69 Q CB -0.388 28.379 28.738 0.049 0.000 0.901 69 Q HN 0.196 8.517 8.270 0.085 0.000 0.422 70 K N 0.013 120.474 120.400 0.101 0.000 2.009 70 K HA -0.437 3.931 4.320 0.079 0.000 0.210 70 K C 2.124 178.744 176.600 0.033 0.000 1.049 70 K CA 3.540 59.871 56.287 0.072 0.000 0.929 70 K CB -0.275 32.280 32.500 0.092 0.000 0.714 70 K HN 0.204 8.335 8.250 0.114 0.187 0.440 71 N N -1.108 117.668 118.700 0.127 0.000 2.094 71 N HA -0.387 4.494 4.740 0.234 0.000 0.191 71 N C 2.543 178.223 175.510 0.284 0.000 1.023 71 N CA 3.525 56.726 53.050 0.252 0.000 0.857 71 N CB -0.068 38.595 38.487 0.293 0.000 1.013 71 N HN 0.178 8.561 8.380 0.181 0.105 0.426 72 R N -0.564 120.061 120.500 0.208 0.000 2.082 72 R HA -0.352 4.156 4.340 0.280 0.000 0.234 72 R C 2.507 178.884 176.300 0.128 0.000 1.136 72 R CA 3.731 59.948 56.100 0.194 0.000 0.935 72 R CB -0.066 30.310 30.300 0.127 0.000 0.842 72 R HN -0.016 8.283 8.270 0.165 0.070 0.430 73 D N -0.880 119.573 120.400 0.089 0.000 2.133 73 D HA -0.265 4.395 4.640 0.033 0.000 0.195 73 D C 1.620 177.895 176.300 -0.041 0.000 0.997 73 D CA 3.259 57.288 54.000 0.048 0.000 0.840 73 D CB -0.347 40.498 40.800 0.075 0.000 0.947 73 D HN 0.079 8.330 8.370 0.100 0.179 0.452 74 F N -2.977 116.713 119.950 -0.433 0.000 2.111 74 F HA -0.325 3.834 4.527 -0.613 0.000 0.300 74 F C 0.957 176.142 175.800 -1.025 0.000 1.088 74 F CA 2.777 60.261 58.000 -0.861 0.000 1.243 74 F CB -0.015 38.219 39.000 -1.276 0.000 0.996 74 F HN 0.081 8.474 8.300 0.177 0.014 0.483 75 F N -7.189 112.848 119.950 0.145 0.000 2.682 75 F HA 0.115 4.643 4.527 0.001 0.000 0.308 75 F C -0.186 175.642 175.800 0.046 0.000 1.093 75 F CA -0.531 57.510 58.000 0.068 0.000 1.244 75 F CB 0.920 39.992 39.000 0.119 0.000 1.052 75 F HN -0.386 7.589 8.300 -0.354 0.112 0.573 76 K N 0.528 120.973 120.400 0.075 0.000 2.952 76 K HA 0.026 4.397 4.320 0.084 0.000 0.323 76 K C -1.090 175.515 176.600 0.008 0.000 1.003 76 K CA -0.336 55.986 56.287 0.059 0.000 1.156 76 K CB 1.112 33.647 32.500 0.058 0.000 1.339 76 K HN -0.176 7.900 8.250 0.009 0.180 0.516 77 K N 0.000 120.403 120.400 0.005 0.000 0.000 77 K HA 0.000 4.308 4.320 -0.020 0.000 0.000 77 K CA 0.000 56.284 56.287 -0.005 0.000 0.000 77 K CB 0.000 32.505 32.500 0.008 0.000 0.000 77 K HN 0.000 8.259 8.250 0.015 0.000 0.000