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 2a7u_1_B DATA FIRST_RESID 1 DATA SEQUENCE SEFITVARPY AKAAFDFAVE HQSVERWQDM LAFAAEVTKN EQMAELLSGA DATA SEQUENCE LAPETLAESF IAVCGEQLDE NGQNLIRVMA ENGRLNALPD VLEQFIHLRA DATA SEQUENCE VSEAT 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 S HA 0.000 4.457 4.470 -0.022 0.000 0.327 1 S C 0.000 174.646 174.600 0.076 0.000 1.055 1 S CA 0.000 58.212 58.200 0.019 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 E N 1.615 121.911 120.200 0.160 0.000 4.129 2 E HA 0.215 4.642 4.350 0.129 0.000 0.222 2 E C -1.411 175.358 176.600 0.282 0.000 1.179 2 E CA -0.361 56.141 56.400 0.170 0.000 1.334 2 E CB 1.208 30.974 29.700 0.110 0.000 1.202 2 E HN -0.052 8.434 8.360 0.211 0.000 0.428 3 F N 1.772 121.735 119.950 0.022 0.000 2.651 3 F HA 0.122 4.656 4.527 0.013 0.000 0.369 3 F C 0.486 176.306 175.800 0.034 0.000 1.187 3 F CA -1.691 56.323 58.000 0.023 0.000 1.335 3 F CB -2.304 36.713 39.000 0.028 0.000 1.707 3 F HN 0.464 9.002 8.300 0.397 0.000 0.637 4 I N -0.105 120.517 120.570 0.087 0.000 2.315 4 I HA -0.352 3.872 4.170 0.089 0.000 0.251 4 I C 1.350 177.478 176.117 0.018 0.000 1.125 4 I CA 3.255 64.588 61.300 0.055 0.000 1.392 4 I CB -0.479 37.534 38.000 0.021 0.000 1.065 4 I HN -0.021 8.169 8.210 0.070 0.062 0.424 5 T N 1.407 115.917 114.554 -0.074 0.000 2.929 5 T HA -0.341 3.966 4.350 -0.073 0.000 0.271 5 T C 1.836 176.504 174.700 -0.054 0.000 1.085 5 T CA 3.862 65.900 62.100 -0.104 0.000 1.125 5 T CB -0.797 67.930 68.868 -0.235 0.000 0.874 5 T HN -0.136 7.993 8.240 -0.143 0.025 0.494 6 V N 1.433 121.359 119.914 0.019 0.000 2.594 6 V HA -0.358 3.681 4.120 -0.136 0.000 0.253 6 V C 0.269 176.413 176.094 0.084 0.000 1.069 6 V CA 2.651 64.955 62.300 0.006 0.000 1.082 6 V CB -0.379 31.579 31.823 0.225 0.000 0.680 6 V HN 0.020 8.089 8.190 0.060 0.157 0.469 7 A N -1.130 121.821 122.820 0.217 0.000 1.930 7 A HA -0.321 4.284 4.320 0.475 0.000 0.217 7 A C 1.391 179.085 177.584 0.183 0.000 1.175 7 A CA 3.273 55.477 52.037 0.278 0.000 0.627 7 A CB -0.792 18.310 19.000 0.170 0.000 0.815 7 A HN -0.362 7.861 8.150 0.164 0.025 0.443 8 R N -1.775 118.775 120.500 0.083 0.000 2.097 8 R HA -0.289 4.091 4.340 0.067 0.000 0.236 8 R C -0.702 175.635 176.300 0.063 0.000 1.135 8 R CA 5.813 61.945 56.100 0.053 0.000 0.934 8 R CB -1.977 28.322 30.300 -0.001 0.000 0.846 8 R HN -0.565 7.738 8.270 0.055 0.000 0.431 9 P HA -0.083 4.350 4.420 0.021 0.000 0.216 9 P C 1.543 178.882 177.300 0.066 0.000 1.153 9 P CA 2.594 65.684 63.100 -0.017 0.000 0.844 9 P CB -0.414 31.205 31.700 -0.134 0.000 0.787 10 Y N -0.208 120.154 120.300 0.103 0.000 2.081 10 Y HA -0.498 4.128 4.550 0.127 0.000 0.280 10 Y C 2.257 178.276 175.900 0.199 0.000 1.163 10 Y CA 2.939 61.117 58.100 0.130 0.000 1.135 10 Y CB -1.174 37.343 38.460 0.096 0.000 0.970 10 Y HN -0.233 8.028 8.280 -0.032 0.000 0.498 11 A N -2.901 120.143 122.820 0.372 0.000 1.940 11 A HA -0.363 4.189 4.320 0.386 0.000 0.219 11 A C 1.857 179.687 177.584 0.410 0.000 1.176 11 A CA 3.020 55.281 52.037 0.373 0.000 0.631 11 A CB -0.769 18.412 19.000 0.302 0.000 0.814 11 A HN 0.242 8.593 8.150 0.335 0.000 0.446 12 K N -1.862 118.712 120.400 0.290 0.000 2.029 12 K HA -0.256 4.235 4.320 0.285 0.000 0.205 12 K C 1.832 178.598 176.600 0.277 0.000 1.042 12 K CA 2.814 59.258 56.287 0.262 0.000 0.949 12 K CB 0.287 32.879 32.500 0.153 0.000 0.740 12 K HN -0.769 7.523 8.250 0.236 0.099 0.442 13 A N -1.255 121.694 122.820 0.214 0.000 1.917 13 A HA -0.282 4.124 4.320 0.143 0.000 0.219 13 A C 2.005 179.734 177.584 0.242 0.000 1.182 13 A CA 3.075 55.222 52.037 0.183 0.000 0.633 13 A CB -0.864 18.222 19.000 0.143 0.000 0.819 13 A HN 0.667 8.815 8.150 0.183 0.113 0.448 14 A N -3.763 119.250 122.820 0.322 0.000 2.014 14 A HA -0.134 4.468 4.320 0.471 0.000 0.218 14 A C 1.650 179.046 177.584 -0.314 0.000 1.163 14 A CA 2.318 54.562 52.037 0.346 0.000 0.652 14 A CB -0.485 18.913 19.000 0.664 0.000 0.808 14 A HN -0.084 8.277 8.150 0.367 0.010 0.449 15 F N -0.156 119.592 119.950 -0.337 0.000 2.219 15 F HA -0.258 3.434 4.527 -1.391 0.000 0.294 15 F C 0.863 176.407 175.800 -0.427 0.000 1.086 15 F CA 2.859 60.494 58.000 -0.608 0.000 1.330 15 F CB 0.862 39.863 39.000 0.002 0.000 1.047 15 F HN -0.285 8.037 8.300 0.307 0.162 0.495 16 D N 0.129 120.514 120.400 -0.025 0.000 2.177 16 D HA -0.504 4.132 4.640 -0.007 0.000 0.189 16 D C 2.267 178.395 176.300 -0.288 0.000 1.002 16 D CA 4.651 58.608 54.000 -0.073 0.000 0.845 16 D CB -0.230 40.608 40.800 0.064 0.000 0.960 16 D HN 0.577 8.953 8.370 0.199 0.113 0.447 17 F N -2.628 117.090 119.950 -0.386 0.000 2.259 17 F HA -0.030 4.193 4.527 -0.508 0.000 0.298 17 F C 0.900 176.301 175.800 -0.665 0.000 1.088 17 F CA 1.914 59.605 58.000 -0.515 0.000 1.358 17 F CB -0.369 38.385 39.000 -0.410 0.000 1.040 17 F HN -0.919 7.447 8.300 0.111 0.000 0.505 18 A N 0.907 122.518 122.820 -2.016 0.000 2.024 18 A HA -0.323 2.793 4.320 -2.007 0.000 0.220 18 A C 1.946 178.888 177.584 -1.070 0.000 1.164 18 A CA 2.857 53.769 52.037 -1.875 0.000 0.643 18 A CB -0.939 16.707 19.000 -2.257 0.000 0.806 18 A HN -0.484 6.567 8.150 -1.700 0.079 0.451 19 V N -1.130 118.203 119.914 -0.968 0.000 2.346 19 V HA -0.492 3.287 4.120 -0.568 0.000 0.244 19 V C 2.268 178.127 176.094 -0.392 0.000 1.037 19 V CA 4.912 66.828 62.300 -0.639 0.000 1.029 19 V CB -0.381 31.053 31.823 -0.649 0.000 0.663 19 V HN -0.002 7.426 8.190 -1.040 0.138 0.454 20 E N 0.594 120.560 120.200 -0.392 0.000 2.070 20 E HA -0.334 3.936 4.350 -0.134 0.000 0.197 20 E C 1.713 178.277 176.600 -0.061 0.000 1.004 20 E CA 2.868 59.135 56.400 -0.222 0.000 0.805 20 E CB 0.080 29.607 29.700 -0.288 0.000 0.744 20 E HN -0.601 7.473 8.360 -0.478 0.000 0.451 21 H N -3.865 115.092 119.070 -0.188 0.000 2.555 21 H HA 0.150 4.661 4.556 -0.075 0.000 0.283 21 H C -1.242 173.994 175.328 -0.152 0.000 1.037 21 H CA -0.915 55.054 56.048 -0.131 0.000 1.169 21 H CB -0.203 29.500 29.762 -0.099 0.000 1.375 21 H HN -0.711 7.281 8.280 -0.480 0.000 0.582 22 Q N -3.117 116.636 119.800 -0.078 0.000 2.461 22 Q HA -0.394 3.880 4.340 -0.110 0.000 0.273 22 Q C -0.510 175.440 176.000 -0.082 0.000 1.163 22 Q CA 1.408 57.162 55.803 -0.082 0.000 0.929 22 Q CB -1.308 27.415 28.738 -0.025 0.000 1.334 22 Q HN -0.148 7.837 8.270 -0.126 0.210 0.499 23 S N -2.332 113.262 115.700 -0.177 0.000 2.425 23 S HA -0.109 4.352 4.470 -0.015 0.000 0.225 23 S C 1.376 175.963 174.600 -0.022 0.000 1.024 23 S CA 3.313 61.439 58.200 -0.124 0.000 0.951 23 S CB 0.744 63.755 63.200 -0.314 0.000 0.796 23 S HN 0.156 8.181 8.310 -0.293 0.109 0.498 24 V N 1.575 121.398 119.914 -0.151 0.000 2.257 24 V HA -0.636 3.678 4.120 0.324 0.000 0.257 24 V C 1.088 177.369 176.094 0.312 0.000 1.077 24 V CA 4.898 67.278 62.300 0.133 0.000 1.063 24 V CB -0.330 31.472 31.823 -0.035 0.000 0.664 24 V HN 0.175 8.037 8.190 -0.373 0.105 0.450 25 E N -1.538 118.767 120.200 0.176 0.000 2.013 25 E HA -0.495 3.964 4.350 0.181 0.000 0.202 25 E C 2.481 179.194 176.600 0.187 0.000 1.018 25 E CA 3.424 59.925 56.400 0.167 0.000 0.834 25 E CB -0.485 29.273 29.700 0.097 0.000 0.770 25 E HN 0.174 8.585 8.360 0.091 0.004 0.459 26 R N -0.845 119.751 120.500 0.160 0.000 2.148 26 R HA -0.225 4.190 4.340 0.125 0.000 0.227 26 R C 1.940 178.369 176.300 0.215 0.000 1.103 26 R CA 2.430 58.623 56.100 0.155 0.000 0.983 26 R CB -0.544 29.831 30.300 0.124 0.000 0.874 26 R HN -0.366 7.982 8.270 0.130 0.000 0.451 27 W N 1.041 122.361 121.300 0.034 0.000 2.363 27 W HA -0.333 4.332 4.660 0.009 0.000 0.296 27 W C 1.416 177.985 176.519 0.084 0.000 1.212 27 W CA 4.365 61.712 57.345 0.004 0.000 1.260 27 W CB -0.141 29.251 29.460 -0.113 0.000 1.131 27 W HN 0.790 8.984 8.180 0.354 0.199 0.530 28 Q N -1.534 118.443 119.800 0.296 0.000 2.077 28 Q HA -0.542 4.243 4.340 0.743 0.000 0.206 28 Q C 1.958 178.056 176.000 0.163 0.000 0.989 28 Q CA 4.120 60.162 55.803 0.399 0.000 0.853 28 Q CB -0.638 28.345 28.738 0.409 0.000 0.907 28 Q HN 0.170 8.676 8.270 0.419 0.015 0.418 29 D N -0.281 120.184 120.400 0.109 0.000 2.092 29 D HA -0.290 4.397 4.640 0.079 0.000 0.193 29 D C 2.198 178.541 176.300 0.072 0.000 0.994 29 D CA 3.006 57.055 54.000 0.081 0.000 0.828 29 D CB -0.240 40.605 40.800 0.074 0.000 0.963 29 D HN -0.726 7.723 8.370 0.132 0.000 0.450 30 M N -0.154 119.451 119.600 0.009 0.000 2.088 30 M HA -0.454 4.077 4.480 0.086 0.000 0.256 30 M C 2.815 179.065 176.300 -0.084 0.000 1.071 30 M CA 4.353 59.639 55.300 -0.022 0.000 1.097 30 M CB 0.136 32.671 32.600 -0.107 0.000 1.315 30 M HN -0.852 7.444 8.290 0.010 0.000 0.406 31 L N -2.275 118.777 121.223 -0.284 0.000 2.093 31 L HA -0.328 3.899 4.340 -0.188 0.000 0.208 31 L C 1.746 178.635 176.870 0.032 0.000 1.085 31 L CA 3.384 58.093 54.840 -0.217 0.000 0.755 31 L CB -0.818 40.933 42.059 -0.513 0.000 0.904 31 L HN -0.402 7.545 8.230 -0.472 0.000 0.435 32 A N 0.397 123.273 122.820 0.094 0.000 1.865 32 A HA -0.426 3.965 4.320 0.118 0.000 0.217 32 A C 1.612 179.313 177.584 0.194 0.000 1.191 32 A CA 3.366 55.480 52.037 0.129 0.000 0.623 32 A CB -0.699 18.364 19.000 0.104 0.000 0.826 32 A HN 0.416 8.542 8.150 0.078 0.071 0.444 33 F N -0.350 119.596 119.950 -0.006 0.000 2.134 33 F HA -0.333 4.180 4.527 -0.023 0.000 0.299 33 F C 1.182 176.972 175.800 -0.016 0.000 1.097 33 F CA 0.477 58.462 58.000 -0.024 0.000 1.264 33 F CB -0.260 38.715 39.000 -0.042 0.000 1.001 33 F HN 0.277 8.635 8.300 0.274 0.106 0.479 34 A N -0.723 122.131 122.820 0.057 0.000 1.877 34 A HA -0.450 3.785 4.320 -0.141 0.000 0.216 34 A C 1.353 179.073 177.584 0.228 0.000 1.186 34 A CA 3.252 55.367 52.037 0.129 0.000 0.620 34 A CB -0.916 18.244 19.000 0.266 0.000 0.822 34 A HN 0.304 8.420 8.150 0.117 0.105 0.443 35 A N -2.233 120.681 122.820 0.156 0.000 1.972 35 A HA -0.136 4.316 4.320 0.126 -0.056 0.219 35 A C 2.436 180.092 177.584 0.120 0.000 1.169 35 A CA 2.426 54.540 52.037 0.128 0.000 0.635 35 A CB -0.434 18.628 19.000 0.103 0.000 0.810 35 A HN 0.480 8.594 8.150 0.129 0.114 0.446 36 E N -1.104 119.175 120.200 0.132 0.000 2.072 36 E HA -0.245 4.166 4.350 0.101 0.000 0.190 36 E C 1.726 178.383 176.600 0.094 0.000 0.982 36 E CA 2.495 58.971 56.400 0.127 0.000 0.803 36 E CB 0.220 30.038 29.700 0.198 0.000 0.755 36 E HN -0.529 7.808 8.360 0.157 0.118 0.453 37 V N -0.263 119.673 119.914 0.036 0.000 2.453 37 V HA -0.266 3.848 4.120 -0.012 0.000 0.247 37 V C 1.864 177.985 176.094 0.046 0.000 1.048 37 V CA 2.975 65.246 62.300 -0.048 0.000 1.049 37 V CB 0.390 31.999 31.823 -0.357 0.000 0.672 37 V HN -0.319 7.876 8.190 0.008 0.000 0.457 38 T N -2.746 111.903 114.554 0.159 0.000 2.833 38 T HA -0.337 4.140 4.350 0.212 0.000 0.269 38 T C 0.620 175.376 174.700 0.093 0.000 1.054 38 T CA 3.443 65.651 62.100 0.179 0.000 1.135 38 T CB -0.186 68.791 68.868 0.182 0.000 0.869 38 T HN -0.435 7.919 8.240 0.190 0.000 0.466 39 K N -1.541 118.905 120.400 0.077 0.000 2.862 39 K HA 0.027 4.377 4.320 0.050 0.000 0.229 39 K C -1.139 175.489 176.600 0.046 0.000 1.107 39 K CA -0.742 55.578 56.287 0.056 0.000 1.222 39 K CB -0.973 31.559 32.500 0.054 0.000 1.067 39 K HN -0.879 7.402 8.250 0.086 0.021 0.464 40 N N 1.019 119.746 118.700 0.044 0.000 2.446 40 N HA 0.147 4.907 4.740 0.032 0.000 0.265 40 N C -0.010 175.517 175.510 0.027 0.000 0.975 40 N CA -1.722 51.348 53.050 0.033 0.000 0.928 40 N CB 1.486 39.989 38.487 0.027 0.000 1.160 40 N HN -0.669 7.636 8.380 0.051 0.106 0.495 41 E N 6.676 126.890 120.200 0.024 0.000 2.170 41 E HA -0.602 3.760 4.350 0.021 0.000 0.229 41 E C 1.521 178.132 176.600 0.018 0.000 1.074 41 E CA 4.366 60.778 56.400 0.020 0.000 0.930 41 E CB -0.202 29.507 29.700 0.016 0.000 0.806 41 E HN 0.814 9.188 8.360 0.024 0.000 0.478 42 Q N -2.560 117.249 119.800 0.015 0.000 2.061 42 Q HA -0.317 4.030 4.340 0.011 0.000 0.204 42 Q C 2.329 178.336 176.000 0.013 0.000 0.984 42 Q CA 2.791 58.600 55.803 0.011 0.000 0.846 42 Q CB 0.112 28.855 28.738 0.007 0.000 0.902 42 Q HN -0.440 7.944 8.270 0.014 -0.106 0.421 43 M N -0.197 119.411 119.600 0.014 0.000 2.175 43 M HA -0.349 4.139 4.480 0.013 0.000 0.264 43 M C 1.349 177.673 176.300 0.041 0.000 1.063 43 M CA 2.380 57.692 55.300 0.021 0.000 1.119 43 M CB -0.251 32.354 32.600 0.009 0.000 1.377 43 M HN -0.633 7.833 8.290 0.013 -0.168 0.415 44 A N 0.204 123.047 122.820 0.038 0.000 1.865 44 A HA -0.313 4.036 4.320 0.048 0.000 0.217 44 A C 2.079 179.681 177.584 0.030 0.000 1.191 44 A CA 3.285 55.346 52.037 0.039 0.000 0.623 44 A CB -0.846 18.174 19.000 0.033 0.000 0.826 44 A HN 0.738 8.794 8.150 0.033 0.114 0.444 45 E N -1.723 118.491 120.200 0.024 0.000 2.077 45 E HA -0.316 4.044 4.350 0.017 0.000 0.193 45 E C 2.403 179.014 176.600 0.019 0.000 0.989 45 E CA 2.463 58.874 56.400 0.018 0.000 0.800 45 E CB -0.095 29.614 29.700 0.015 0.000 0.746 45 E HN -0.707 7.667 8.360 0.022 0.000 0.452 46 L N -1.733 119.502 121.223 0.021 0.000 2.079 46 L HA -0.344 4.006 4.340 0.016 0.000 0.210 46 L C 2.082 178.969 176.870 0.028 0.000 1.081 46 L CA 2.708 57.561 54.840 0.021 0.000 0.752 46 L CB 0.310 42.382 42.059 0.021 0.000 0.896 46 L HN -0.585 7.658 8.230 0.021 0.000 0.433 47 L N -3.105 118.141 121.223 0.038 0.000 2.044 47 L HA -0.308 4.055 4.340 0.038 0.000 0.205 47 L C 1.510 178.390 176.870 0.016 0.000 1.075 47 L CA 2.818 57.679 54.840 0.035 0.000 0.747 47 L CB 0.556 42.644 42.059 0.048 0.000 0.903 47 L HN -0.216 7.941 8.230 0.041 0.098 0.435 48 S N -2.818 112.891 115.700 0.016 0.000 4.120 48 S HA 0.017 4.490 4.470 0.005 0.000 0.196 48 S C 0.044 174.649 174.600 0.008 0.000 1.447 48 S CA 0.561 58.767 58.200 0.010 0.000 0.939 48 S CB -1.239 61.969 63.200 0.013 0.000 1.496 48 S HN -0.333 7.990 8.310 0.021 0.000 0.460 49 G N 2.000 110.804 108.800 0.006 0.000 2.727 49 G HA2 0.137 4.100 3.960 0.006 0.000 0.203 49 G HA3 0.137 4.100 3.960 0.006 0.000 0.203 49 G C -1.427 173.474 174.900 0.002 0.000 1.117 49 G CA 0.156 45.259 45.100 0.005 0.000 0.817 49 G HN -0.317 7.921 8.290 0.006 0.055 0.553 50 A N -1.177 121.642 122.820 -0.001 0.000 2.567 50 A HA 0.328 4.646 4.320 -0.003 0.000 0.289 50 A C -0.564 177.015 177.584 -0.009 0.000 1.177 50 A CA -0.147 51.888 52.037 -0.004 0.000 0.694 50 A CB 0.767 19.765 19.000 -0.004 0.000 1.292 50 A HN -0.453 7.696 8.150 -0.001 0.000 0.425 51 L N -1.077 120.139 121.223 -0.011 0.000 2.395 51 L HA -0.035 4.292 4.340 -0.021 0.000 0.218 51 L C -0.089 176.770 176.870 -0.019 0.000 1.130 51 L CA 0.657 55.486 54.840 -0.018 0.000 0.826 51 L CB -1.031 41.018 42.059 -0.018 0.000 0.941 51 L HN 0.202 8.426 8.230 -0.010 0.000 0.451 52 A N 0.060 122.871 122.820 -0.015 0.000 2.396 52 A HA 0.152 4.462 4.320 -0.017 0.000 0.279 52 A C -1.182 176.392 177.584 -0.015 0.000 1.165 52 A CA -1.901 50.128 52.037 -0.014 0.000 0.824 52 A CB 0.355 19.349 19.000 -0.010 0.000 1.100 52 A HN -0.410 7.687 8.150 -0.011 0.046 0.516 53 P HA -0.178 4.226 4.420 -0.027 0.000 0.223 53 P C 0.812 178.102 177.300 -0.017 0.000 1.151 53 P CA 1.513 64.598 63.100 -0.025 0.000 0.787 53 P CB 0.284 31.965 31.700 -0.031 0.000 0.788 54 E N -1.815 118.378 120.200 -0.011 0.000 2.058 54 E HA -0.350 3.998 4.350 -0.005 0.000 0.194 54 E C 1.938 178.539 176.600 0.002 0.000 0.997 54 E CA 3.358 59.755 56.400 -0.005 0.000 0.801 54 E CB -1.462 28.236 29.700 -0.004 0.000 0.746 54 E HN 0.559 8.880 8.360 -0.012 0.032 0.450 55 T N 0.261 114.816 114.554 0.002 0.000 2.699 55 T HA -0.291 4.063 4.350 0.007 0.000 0.268 55 T C 1.495 176.204 174.700 0.016 0.000 1.036 55 T CA 2.998 65.102 62.100 0.007 0.000 1.147 55 T CB -0.166 68.704 68.868 0.004 0.000 0.862 55 T HN -0.254 7.985 8.240 -0.002 0.000 0.446 56 L N -4.932 116.300 121.223 0.014 0.000 2.463 56 L HA 0.371 4.741 4.340 0.050 0.000 0.219 56 L C 1.144 178.041 176.870 0.043 0.000 1.088 56 L CA 1.208 56.067 54.840 0.032 0.000 0.849 56 L CB -0.757 41.309 42.059 0.012 0.000 1.012 56 L HN -0.950 7.271 8.230 0.003 0.011 0.468 57 A N 1.932 124.760 122.820 0.013 0.000 1.832 57 A HA -0.279 4.023 4.320 -0.030 0.000 0.214 57 A C 1.536 179.154 177.584 0.057 0.000 1.200 57 A CA 3.358 55.399 52.037 0.007 0.000 0.610 57 A CB -0.477 18.515 19.000 -0.013 0.000 0.842 57 A HN 0.536 8.497 8.150 0.002 0.190 0.444 58 E N -3.513 116.712 120.200 0.041 0.000 2.150 58 E HA -0.382 3.997 4.350 0.049 0.000 0.193 58 E C 2.222 178.851 176.600 0.050 0.000 0.985 58 E CA 2.653 59.079 56.400 0.043 0.000 0.814 58 E CB -0.571 29.142 29.700 0.022 0.000 0.752 58 E HN -0.370 8.005 8.360 0.025 0.000 0.466 59 S N 0.476 116.206 115.700 0.050 0.000 2.370 59 S HA -0.328 4.147 4.470 0.008 0.000 0.226 59 S C 1.809 176.431 174.600 0.035 0.000 1.033 59 S CA 2.991 61.212 58.200 0.034 0.000 1.011 59 S CB -0.181 63.042 63.200 0.038 0.000 0.852 59 S HN -0.404 7.934 8.310 0.047 0.000 0.457 60 F N 2.552 122.462 119.950 -0.066 0.000 2.051 60 F HA -0.314 4.149 4.527 -0.108 0.000 0.296 60 F C 1.287 177.017 175.800 -0.117 0.000 1.122 60 F CA 3.687 61.629 58.000 -0.097 0.000 1.201 60 F CB 0.376 39.321 39.000 -0.093 0.000 0.978 60 F HN -0.748 7.689 8.300 0.229 0.000 0.472 61 I N -3.998 116.681 120.570 0.182 0.000 2.423 61 I HA -0.520 3.659 4.170 0.015 0.000 0.254 61 I C 1.132 177.201 176.117 -0.079 0.000 1.151 61 I CA 2.800 64.126 61.300 0.044 0.000 1.421 61 I CB -1.015 37.050 38.000 0.107 0.000 1.079 61 I HN -0.765 7.634 8.210 0.315 0.000 0.431 62 A N -0.198 122.582 122.820 -0.066 0.000 1.854 62 A HA -0.179 4.116 4.320 -0.042 0.000 0.214 62 A C 2.180 179.692 177.584 -0.120 0.000 1.192 62 A CA 2.882 54.879 52.037 -0.066 0.000 0.611 62 A CB -0.661 18.318 19.000 -0.035 0.000 0.832 62 A HN -0.207 7.898 8.150 -0.028 0.028 0.442 63 V N -0.696 119.109 119.914 -0.182 0.000 2.688 63 V HA -0.328 3.718 4.120 -0.123 0.000 0.256 63 V C 1.219 177.137 176.094 -0.293 0.000 1.084 63 V CA 2.373 64.546 62.300 -0.212 0.000 1.103 63 V CB -0.148 31.519 31.823 -0.260 0.000 0.688 63 V HN -0.023 8.060 8.190 -0.177 0.000 0.480 64 C N -1.093 117.947 119.300 -0.433 0.000 2.472 64 C HA -0.103 3.738 4.460 -1.032 0.000 0.278 64 C C 0.622 175.584 174.990 -0.046 0.000 1.447 64 C CA 0.503 59.202 59.018 -0.531 0.000 1.773 64 C CB 0.200 27.599 27.740 -0.568 0.000 1.793 64 C HN -0.471 7.463 8.230 -0.423 0.043 0.544 65 G N 0.427 109.208 108.800 -0.030 0.000 2.164 65 G HA2 -0.290 3.685 3.960 0.024 0.000 0.212 65 G HA3 -0.290 3.730 3.960 0.099 0.000 0.212 65 G C -0.623 174.296 174.900 0.033 0.000 1.031 65 G CA -0.109 45.016 45.100 0.041 0.000 0.730 65 G HN -0.052 8.005 8.290 -0.090 0.180 0.501 66 E N -5.224 114.979 120.200 0.005 0.000 2.735 66 E HA -0.598 3.760 4.350 0.013 0.000 0.261 66 E C -0.107 176.517 176.600 0.041 0.000 1.137 66 E CA 1.016 57.428 56.400 0.019 0.000 0.754 66 E CB -1.137 28.575 29.700 0.020 0.000 1.352 66 E HN -0.157 8.187 8.360 -0.026 0.000 0.430 67 Q N -3.004 116.830 119.800 0.057 0.000 2.620 67 Q HA -0.003 4.380 4.340 0.071 0.000 0.333 67 Q C -1.436 174.618 176.000 0.089 0.000 1.017 67 Q CA -0.238 55.614 55.803 0.082 0.000 0.962 67 Q CB -1.109 27.699 28.738 0.118 0.000 1.297 67 Q HN 0.043 8.289 8.270 0.053 0.055 0.419 68 L N 0.533 121.803 121.223 0.078 0.000 2.381 68 L HA 0.221 4.630 4.340 0.115 0.000 0.274 68 L C -0.123 176.813 176.870 0.110 0.000 0.988 68 L CA -0.943 53.957 54.840 0.100 0.000 0.824 68 L CB 1.878 43.990 42.059 0.089 0.000 1.263 68 L HN -0.711 7.470 8.230 0.065 0.087 0.410 69 D N 4.125 124.610 120.400 0.142 0.000 2.369 69 D HA 0.004 4.708 4.640 0.107 0.000 0.241 69 D C 0.870 177.250 176.300 0.133 0.000 1.271 69 D CA 0.001 54.084 54.000 0.138 0.000 0.942 69 D CB 1.347 42.254 40.800 0.178 0.000 1.129 69 D HN -0.220 8.250 8.370 0.167 0.000 0.476 70 E N -0.386 119.880 120.200 0.110 0.000 2.095 70 E HA -0.539 3.847 4.350 0.060 0.000 0.212 70 E C 1.713 178.367 176.600 0.090 0.000 1.044 70 E CA 3.863 60.311 56.400 0.079 0.000 0.857 70 E CB -0.395 29.340 29.700 0.058 0.000 0.764 70 E HN 0.416 8.838 8.360 0.103 0.000 0.462 71 N N -1.901 116.882 118.700 0.139 0.000 2.137 71 N HA -0.253 4.506 4.740 0.031 0.000 0.190 71 N C 2.239 177.858 175.510 0.181 0.000 1.017 71 N CA 2.638 55.779 53.050 0.151 0.000 0.859 71 N CB -1.066 37.644 38.487 0.372 0.000 1.002 71 N HN 0.256 8.746 8.380 0.183 0.000 0.428 72 G N -0.193 108.729 108.800 0.204 0.000 2.422 72 G HA2 -0.290 3.773 3.960 0.171 0.000 0.218 72 G HA3 -0.290 3.764 3.960 0.156 0.000 0.218 72 G C 1.321 176.281 174.900 0.100 0.000 1.146 72 G CA 1.912 47.108 45.100 0.160 0.000 0.769 72 G HN 0.324 8.626 8.290 0.221 0.120 0.547 73 Q N 0.812 120.662 119.800 0.082 0.000 2.137 73 Q HA -0.282 4.093 4.340 0.058 0.000 0.198 73 Q C 2.432 178.447 176.000 0.024 0.000 0.960 73 Q CA 3.387 59.221 55.803 0.052 0.000 0.847 73 Q CB 0.131 28.897 28.738 0.046 0.000 0.915 73 Q HN -0.497 7.731 8.270 0.092 0.098 0.448 74 N N 0.864 119.578 118.700 0.023 0.000 2.142 74 N HA -0.245 4.492 4.740 -0.005 0.000 0.186 74 N C 2.237 177.740 175.510 -0.012 0.000 1.023 74 N CA 2.981 56.031 53.050 -0.001 0.000 0.852 74 N CB -0.051 38.428 38.487 -0.015 0.000 0.998 74 N HN -0.000 8.334 8.380 0.039 0.070 0.424 75 L N 0.954 122.174 121.223 -0.005 0.000 2.005 75 L HA -0.245 4.065 4.340 -0.049 0.000 0.207 75 L C 1.418 178.184 176.870 -0.173 0.000 1.072 75 L CA 3.716 58.516 54.840 -0.067 0.000 0.744 75 L CB 0.072 42.123 42.059 -0.013 0.000 0.895 75 L HN 0.372 8.510 8.230 0.032 0.112 0.433 76 I N -2.150 118.328 120.570 -0.154 0.000 2.194 76 I HA -0.513 3.419 4.170 -0.397 0.000 0.246 76 I C 2.243 178.259 176.117 -0.168 0.000 1.093 76 I CA 2.691 63.848 61.300 -0.239 0.000 1.355 76 I CB -1.687 36.231 38.000 -0.136 0.000 1.046 76 I HN -0.668 7.495 8.210 -0.078 0.000 0.413 77 R N -0.638 119.810 120.500 -0.087 0.000 2.070 77 R HA -0.369 3.938 4.340 -0.055 0.000 0.233 77 R C 2.632 178.898 176.300 -0.056 0.000 1.137 77 R CA 4.118 60.185 56.100 -0.056 0.000 0.945 77 R CB -0.079 30.205 30.300 -0.027 0.000 0.845 77 R HN -0.778 7.456 8.270 -0.061 0.000 0.430 78 V N 1.309 121.198 119.914 -0.040 0.000 2.287 78 V HA -0.597 3.536 4.120 0.022 0.000 0.248 78 V C 2.223 178.321 176.094 0.006 0.000 1.053 78 V CA 4.421 66.728 62.300 0.012 0.000 1.027 78 V CB -0.020 31.841 31.823 0.065 0.000 0.646 78 V HN -0.316 7.850 8.190 -0.041 0.000 0.447 79 M N -2.101 117.414 119.600 -0.143 0.000 2.108 79 M HA -0.363 4.050 4.480 -0.111 0.000 0.261 79 M C 2.229 178.464 176.300 -0.109 0.000 1.066 79 M CA 3.401 58.566 55.300 -0.225 0.000 1.107 79 M CB -0.406 31.894 32.600 -0.500 0.000 1.356 79 M HN 0.408 8.462 8.290 -0.209 0.111 0.406 80 A N -1.552 121.195 122.820 -0.122 0.000 1.897 80 A HA -0.238 4.028 4.320 -0.089 0.000 0.215 80 A C 2.277 179.831 177.584 -0.050 0.000 1.181 80 A CA 2.916 54.902 52.037 -0.086 0.000 0.620 80 A CB -1.028 17.922 19.000 -0.084 0.000 0.821 80 A HN 0.226 8.197 8.150 -0.145 0.093 0.443 81 E N -0.731 119.447 120.200 -0.036 0.000 2.171 81 E HA -0.380 3.951 4.350 -0.031 0.000 0.197 81 E C 1.965 178.543 176.600 -0.036 0.000 0.997 81 E CA 2.633 59.017 56.400 -0.027 0.000 0.810 81 E CB -0.022 29.673 29.700 -0.009 0.000 0.738 81 E HN 0.553 8.701 8.360 -0.039 0.188 0.467 82 N N -4.391 114.297 118.700 -0.020 0.000 2.383 82 N HA 0.031 4.706 4.740 -0.109 0.000 0.192 82 N C -0.429 175.019 175.510 -0.103 0.000 1.141 82 N CA 0.316 53.329 53.050 -0.061 0.000 0.851 82 N CB 0.622 39.135 38.487 0.043 0.000 0.976 82 N HN -0.732 7.521 8.380 0.006 0.130 0.465 83 G N -0.749 108.010 108.800 -0.068 0.000 2.246 83 G HA2 -0.379 3.551 3.960 -0.050 0.000 0.273 83 G HA3 -0.379 3.529 3.960 -0.086 0.000 0.273 83 G C -1.052 173.831 174.900 -0.029 0.000 1.055 83 G CA 0.720 45.783 45.100 -0.062 0.000 0.851 83 G HN 0.330 8.383 8.290 -0.054 0.204 0.500 84 R N -2.688 117.806 120.500 -0.011 0.000 2.472 84 R HA 0.265 4.617 4.340 0.019 0.000 0.368 84 R C -0.213 176.067 176.300 -0.032 0.000 0.825 84 R CA -1.345 54.768 56.100 0.020 0.000 1.025 84 R CB 0.412 30.776 30.300 0.107 0.000 1.541 84 R HN -0.736 7.519 8.270 -0.025 0.000 0.589 85 L N -0.606 120.560 121.223 -0.095 0.000 2.265 85 L HA -0.273 3.899 4.340 -0.280 0.000 0.215 85 L C -0.255 176.480 176.870 -0.225 0.000 1.117 85 L CA 2.478 57.186 54.840 -0.220 0.000 0.782 85 L CB -0.297 41.626 42.059 -0.228 0.000 0.914 85 L HN 0.287 8.471 8.230 -0.077 0.000 0.441 86 N N -4.565 114.073 118.700 -0.104 0.000 2.550 86 N HA -0.216 4.497 4.740 -0.046 0.000 0.186 86 N C 0.153 175.646 175.510 -0.029 0.000 1.110 86 N CA 1.110 54.131 53.050 -0.048 0.000 0.912 86 N CB -1.025 37.462 38.487 -0.001 0.000 0.968 86 N HN -0.195 8.108 8.380 -0.067 0.037 0.448 87 A N 1.109 123.909 122.820 -0.035 0.000 2.840 87 A HA 0.093 4.594 4.320 0.027 -0.165 0.269 87 A C -0.781 176.796 177.584 -0.012 0.000 1.439 87 A CA -0.845 51.197 52.037 0.009 0.000 1.083 87 A CB -1.664 17.370 19.000 0.057 0.000 1.019 87 A HN -0.081 7.858 8.150 -0.052 0.180 0.607 88 L N 0.775 121.970 121.223 -0.047 0.000 2.056 88 L HA 0.046 4.329 4.340 -0.095 0.000 0.207 88 L C -0.726 176.165 176.870 0.034 0.000 1.078 88 L CA 3.494 58.308 54.840 -0.043 0.000 0.749 88 L CB -2.563 39.483 42.059 -0.021 0.000 0.901 88 L HN -0.546 7.550 8.230 -0.048 0.105 0.433 89 P HA -0.138 4.327 4.420 0.075 0.000 0.217 89 P C 1.178 178.518 177.300 0.066 0.000 1.151 89 P CA 2.656 65.795 63.100 0.065 0.000 0.828 89 P CB -0.595 31.140 31.700 0.059 0.000 0.788 90 D N -2.346 118.090 120.400 0.061 0.000 2.190 90 D HA -0.312 4.361 4.640 0.055 0.000 0.200 90 D C 2.114 178.469 176.300 0.092 0.000 0.992 90 D CA 4.330 58.371 54.000 0.067 0.000 0.854 90 D CB -0.496 40.346 40.800 0.072 0.000 0.936 90 D HN 0.516 8.907 8.370 0.053 0.011 0.462 91 V N -3.195 116.786 119.914 0.111 0.000 2.599 91 V HA -0.024 4.309 4.120 0.168 -0.112 0.245 91 V C 0.973 177.177 176.094 0.183 0.000 1.046 91 V CA 2.513 64.907 62.300 0.158 0.000 1.065 91 V CB 0.541 32.464 31.823 0.168 0.000 0.703 91 V HN -0.954 7.160 8.190 0.089 0.129 0.464 92 L N 1.605 122.920 121.223 0.153 0.000 1.971 92 L HA -0.460 4.080 4.340 0.334 0.000 0.215 92 L C 1.357 178.314 176.870 0.145 0.000 1.072 92 L CA 3.978 58.937 54.840 0.199 0.000 0.758 92 L CB -0.413 41.723 42.059 0.128 0.000 0.889 92 L HN 0.005 8.227 8.230 0.112 0.075 0.433 93 E N -3.206 117.046 120.200 0.087 0.000 2.097 93 E HA -0.488 3.875 4.350 0.021 0.000 0.196 93 E C 2.750 179.387 176.600 0.061 0.000 1.000 93 E CA 3.065 59.494 56.400 0.048 0.000 0.804 93 E CB -1.048 28.674 29.700 0.038 0.000 0.740 93 E HN -0.225 8.185 8.360 0.083 0.000 0.454 94 Q N -0.748 119.109 119.800 0.095 0.000 2.050 94 Q HA -0.267 4.099 4.340 0.043 0.000 0.202 94 Q C 2.249 178.348 176.000 0.164 0.000 0.980 94 Q CA 3.174 59.036 55.803 0.099 0.000 0.840 94 Q CB -0.122 28.683 28.738 0.111 0.000 0.898 94 Q HN -0.440 7.814 8.270 0.105 0.079 0.424 95 F N 1.630 121.612 119.950 0.053 0.000 2.095 95 F HA -0.288 4.256 4.527 0.029 0.000 0.298 95 F C 1.561 177.368 175.800 0.012 0.000 1.104 95 F CA 1.519 59.551 58.000 0.054 0.000 1.232 95 F CB -0.356 38.697 39.000 0.089 0.000 0.987 95 F HN 0.366 8.694 8.300 0.341 0.176 0.475 96 I N -0.792 119.530 120.570 -0.414 0.000 2.194 96 I HA -0.627 3.056 4.170 -0.811 0.000 0.246 96 I C 1.425 177.394 176.117 -0.247 0.000 1.093 96 I CA 4.490 65.498 61.300 -0.486 0.000 1.355 96 I CB -0.432 37.415 38.000 -0.255 0.000 1.046 96 I HN 0.305 8.414 8.210 -0.168 0.000 0.413 97 H N 0.032 118.993 119.070 -0.181 0.000 2.389 97 H HA -0.271 4.216 4.556 -0.116 0.000 0.299 97 H C 2.352 177.581 175.328 -0.164 0.000 1.081 97 H CA 4.194 60.163 56.048 -0.130 0.000 1.345 97 H CB 0.435 30.148 29.762 -0.081 0.000 1.393 97 H HN -0.882 7.425 8.280 0.052 0.005 0.520 98 L N -0.430 120.737 121.223 -0.093 0.000 2.042 98 L HA -0.386 3.829 4.340 -0.209 0.000 0.210 98 L C 1.911 178.540 176.870 -0.401 0.000 1.076 98 L CA 3.305 57.938 54.840 -0.347 0.000 0.749 98 L CB -0.367 41.302 42.059 -0.650 0.000 0.893 98 L HN -0.229 7.900 8.230 -0.019 0.089 0.432 99 R N -0.881 119.451 120.500 -0.279 0.000 2.070 99 R HA -0.509 3.930 4.340 0.165 0.000 0.233 99 R C 1.903 178.150 176.300 -0.087 0.000 1.137 99 R CA 3.726 59.797 56.100 -0.048 0.000 0.945 99 R CB -0.142 30.108 30.300 -0.083 0.000 0.845 99 R HN -0.114 7.970 8.270 -0.303 0.005 0.430 100 A N -1.589 121.117 122.820 -0.190 0.000 1.917 100 A HA -0.236 4.003 4.320 -0.135 0.000 0.219 100 A C 1.623 179.096 177.584 -0.185 0.000 1.182 100 A CA 2.822 54.737 52.037 -0.203 0.000 0.633 100 A CB -0.608 18.197 19.000 -0.326 0.000 0.819 100 A HN -0.510 7.496 8.150 -0.239 0.000 0.448 101 V N -3.587 116.192 119.914 -0.225 0.000 2.427 101 V HA -0.328 3.722 4.120 -0.118 0.000 0.248 101 V C 1.708 177.787 176.094 -0.024 0.000 1.051 101 V CA 3.388 65.616 62.300 -0.120 0.000 1.048 101 V CB -0.301 31.468 31.823 -0.091 0.000 0.666 101 V HN -0.001 7.924 8.190 -0.296 0.088 0.456 102 S N -0.253 115.460 115.700 0.021 0.000 2.406 102 S HA -0.187 4.353 4.470 0.117 0.000 0.228 102 S C 1.723 176.365 174.600 0.071 0.000 1.020 102 S CA 2.928 61.198 58.200 0.118 0.000 0.965 102 S CB 0.124 63.509 63.200 0.307 0.000 0.798 102 S HN -0.005 8.208 8.310 -0.020 0.086 0.488 103 E N 0.094 120.316 120.200 0.036 0.000 2.303 103 E HA 0.055 4.424 4.350 0.032 0.000 0.211 103 E C -1.059 175.537 176.600 -0.007 0.000 1.223 103 E CA 0.170 56.580 56.400 0.017 0.000 1.344 103 E CB -0.096 29.608 29.700 0.006 0.000 1.299 103 E HN 0.169 8.323 8.360 0.014 0.215 0.441 104 A N -2.577 120.239 122.820 -0.005 0.000 2.167 104 A HA 0.279 4.590 4.320 -0.016 0.000 0.184 104 A C -0.515 177.068 177.584 -0.001 0.000 1.675 104 A CA 0.346 52.375 52.037 -0.014 0.000 1.215 104 A CB 1.651 20.629 19.000 -0.036 0.000 1.427 104 A HN -0.719 7.327 8.150 0.008 0.108 0.457 105 T N 0.000 114.559 114.554 0.009 0.000 3.816 105 T HA 0.000 4.356 4.350 0.009 0.000 0.228 105 T CA 0.000 62.108 62.100 0.014 0.000 1.349 105 T CB 0.000 68.879 68.868 0.017 0.000 0.612 105 T HN 0.000 8.248 8.240 0.014 0.000 0.658