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 2qp1_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.244 176.300 -0.093 0.000 1.140 1 M CA 0.000 55.163 55.300 -0.229 0.000 0.988 1 M CB 0.000 32.413 32.600 -0.311 0.000 1.302 2 F N 1.490 121.433 119.950 -0.012 0.000 2.130 2 F HA -0.104 4.423 4.527 -0.000 0.000 0.425 2 F C 0.485 176.278 175.800 -0.011 0.000 1.184 2 F CA 1.252 59.254 58.000 0.004 0.000 1.394 2 F CB -1.730 37.295 39.000 0.042 0.000 2.171 2 F HN 0.753 9.053 8.300 -0.000 0.000 0.741 3 T N 2.298 116.955 114.554 0.171 0.000 2.825 3 T HA 0.472 4.822 4.350 0.000 0.000 0.270 3 T C 0.454 175.197 174.700 0.072 0.000 0.919 3 T CA -0.401 61.747 62.100 0.081 0.000 1.159 3 T CB -0.034 68.865 68.868 0.051 0.000 0.889 3 T HN 0.478 8.718 8.240 -0.000 0.000 0.565 4 I N 5.183 125.780 120.570 0.045 0.000 2.313 4 I HA 0.169 4.339 4.170 0.000 0.000 0.286 4 I C 0.612 176.718 176.117 -0.018 0.000 1.091 4 I CA -0.910 60.398 61.300 0.014 0.000 1.216 4 I CB 0.081 38.061 38.000 -0.033 0.000 1.434 4 I HN 0.687 8.897 8.210 -0.000 0.000 0.487 5 N N 6.178 124.872 118.700 -0.011 0.000 2.444 5 N HA 0.640 5.380 4.740 0.000 0.000 0.255 5 N C -0.347 175.145 175.510 -0.031 0.000 1.255 5 N CA -0.341 52.696 53.050 -0.021 0.000 0.933 5 N CB 2.118 40.594 38.487 -0.018 0.000 1.143 5 N HN 0.568 8.948 8.380 -0.000 0.000 0.453 6 A N -0.175 122.627 122.820 -0.029 0.000 2.483 6 A HA 0.585 4.905 4.320 0.000 0.000 0.294 6 A C -1.739 175.834 177.584 -0.018 0.000 1.077 6 A CA -0.849 51.171 52.037 -0.028 0.000 0.633 6 A CB 1.329 20.320 19.000 -0.015 0.000 1.318 6 A HN 0.920 9.070 8.150 -0.000 0.000 0.455 7 E N -0.248 119.946 120.200 -0.010 0.000 2.431 7 E HA 0.485 4.835 4.350 0.000 0.000 0.287 7 E C -1.054 175.551 176.600 0.008 0.000 1.032 7 E CA -1.018 55.381 56.400 -0.003 0.000 0.839 7 E CB 0.757 30.452 29.700 -0.008 0.000 1.218 7 E HN 0.906 9.266 8.360 -0.000 0.000 0.424 8 V N 1.508 121.431 119.914 0.014 0.000 3.230 8 V HA -0.011 4.109 4.120 0.000 0.000 0.302 8 V C 0.910 177.016 176.094 0.020 0.000 1.158 8 V CA 0.304 62.617 62.300 0.022 0.000 1.279 8 V CB 0.114 31.949 31.823 0.020 0.000 0.983 8 V HN 0.650 8.840 8.190 -0.000 0.000 0.506 9 R N 1.341 121.858 120.500 0.028 0.000 2.532 9 R HA 0.285 4.625 4.340 0.000 0.000 0.295 9 R C 1.040 177.353 176.300 0.021 0.000 0.968 9 R CA -0.658 55.458 56.100 0.025 0.000 0.916 9 R CB 1.339 31.660 30.300 0.036 0.000 1.124 9 R HN 0.834 9.104 8.270 -0.000 0.000 0.463 10 K N 2.071 122.481 120.400 0.016 0.000 1.973 10 K HA -0.159 4.161 4.320 0.000 0.000 0.212 10 K C 0.133 176.741 176.600 0.014 0.000 1.047 10 K CA 1.653 57.948 56.287 0.013 0.000 0.937 10 K CB 0.249 32.755 32.500 0.011 0.000 0.721 10 K HN 0.612 8.862 8.250 -0.000 0.000 0.440 11 E N -1.424 118.784 120.200 0.014 0.000 3.846 11 E HA 0.141 4.491 4.350 0.000 0.000 0.262 11 E C -0.369 176.240 176.600 0.015 0.000 0.786 11 E CA -0.660 55.747 56.400 0.012 0.000 1.620 11 E CB 0.613 30.319 29.700 0.009 0.000 1.928 11 E HN 0.281 8.641 8.360 -0.000 0.000 0.410 12 Q N -1.664 118.142 119.800 0.010 0.000 2.771 12 Q HA 0.393 4.733 4.340 0.000 0.000 0.330 12 Q C 0.345 176.344 176.000 -0.002 0.000 0.715 12 Q CA -0.335 55.472 55.803 0.007 0.000 1.022 12 Q CB -0.646 28.097 28.738 0.009 0.000 1.270 12 Q HN 0.739 9.009 8.270 -0.000 0.000 0.481 13 G N 0.853 109.645 108.800 -0.012 0.000 2.556 13 G HA2 -0.397 3.563 3.960 0.000 0.000 0.283 13 G HA3 -0.397 3.563 3.960 0.000 0.000 0.283 13 G C 0.421 175.308 174.900 -0.022 0.000 1.177 13 G CA 0.844 45.933 45.100 -0.018 0.000 0.978 13 G HN 0.800 9.090 8.290 -0.000 0.000 0.554 14 K N 0.026 120.417 120.400 -0.016 0.000 2.225 14 K HA 0.255 4.575 4.320 0.000 0.000 0.204 14 K C 2.756 179.353 176.600 -0.006 0.000 1.047 14 K CA 1.318 57.596 56.287 -0.014 0.000 0.970 14 K CB -0.635 31.857 32.500 -0.014 0.000 0.939 14 K HN 0.703 8.953 8.250 -0.000 0.000 0.472 15 G N 1.243 110.041 108.800 -0.003 0.000 2.777 15 G HA2 -0.368 3.592 3.960 0.000 0.000 0.217 15 G HA3 -0.368 3.592 3.960 0.000 0.000 0.217 15 G C 1.531 176.433 174.900 0.004 0.000 1.295 15 G CA 1.667 46.768 45.100 0.001 0.000 0.800 15 G HN 0.445 8.735 8.290 -0.000 0.000 0.637 16 A N 0.214 123.037 122.820 0.005 0.000 1.873 16 A HA -0.111 4.209 4.320 0.000 0.000 0.218 16 A C 2.726 180.319 177.584 0.015 0.000 1.193 16 A CA 2.866 54.909 52.037 0.010 0.000 0.629 16 A CB -1.048 17.958 19.000 0.011 0.000 0.826 16 A HN 0.440 8.590 8.150 -0.000 0.000 0.447 17 S N -0.157 115.552 115.700 0.014 0.000 2.389 17 S HA -0.294 4.176 4.470 0.000 0.000 0.229 17 S C 1.992 176.608 174.600 0.027 0.000 1.048 17 S CA 1.925 60.139 58.200 0.022 0.000 1.117 17 S CB -0.485 62.717 63.200 0.004 0.000 1.020 17 S HN 0.648 8.958 8.310 -0.000 0.000 0.430 18 R N 0.718 121.226 120.500 0.014 0.000 2.127 18 R HA -0.007 4.333 4.340 0.000 0.000 0.238 18 R C 2.614 178.923 176.300 0.015 0.000 1.134 18 R CA 1.147 57.255 56.100 0.013 0.000 0.975 18 R CB -0.240 30.064 30.300 0.007 0.000 0.865 18 R HN 0.352 8.622 8.270 -0.000 0.000 0.447 19 R N 0.494 121.002 120.500 0.015 0.000 2.073 19 R HA -0.029 4.311 4.340 0.000 0.000 0.229 19 R C 2.338 178.648 176.300 0.017 0.000 1.120 19 R CA 1.070 57.178 56.100 0.013 0.000 0.967 19 R CB -0.305 30.002 30.300 0.011 0.000 0.862 19 R HN 0.202 8.472 8.270 -0.000 0.000 0.436 20 L N 0.331 121.570 121.223 0.026 0.000 2.012 20 L HA -0.218 4.122 4.340 0.000 0.000 0.210 20 L C 2.477 179.372 176.870 0.041 0.000 1.073 20 L CA 1.545 56.406 54.840 0.033 0.000 0.748 20 L CB -0.541 41.546 42.059 0.046 0.000 0.891 20 L HN 0.186 8.416 8.230 -0.000 0.000 0.431 21 R N 0.135 120.665 120.500 0.049 0.000 2.159 21 R HA -0.122 4.218 4.340 0.000 0.000 0.237 21 R C 2.254 178.545 176.300 -0.015 0.000 1.131 21 R CA 1.122 57.239 56.100 0.029 0.000 0.982 21 R CB -0.449 29.860 30.300 0.015 0.000 0.868 21 R HN 0.370 8.640 8.270 -0.000 0.000 0.453 22 A N 0.812 123.630 122.820 -0.003 0.000 2.172 22 A HA 0.063 4.383 4.320 0.000 0.000 0.216 22 A C 1.658 179.240 177.584 -0.004 0.000 1.154 22 A CA 1.365 53.397 52.037 -0.009 0.000 0.701 22 A CB 0.054 19.053 19.000 -0.001 0.000 0.789 22 A HN 0.313 8.463 8.150 -0.000 0.000 0.465 23 A N -1.304 121.520 122.820 0.006 0.000 2.676 23 A HA 0.494 4.814 4.320 0.000 0.000 0.297 23 A C 0.620 178.222 177.584 0.029 0.000 1.132 23 A CA 0.380 52.426 52.037 0.014 0.000 0.972 23 A CB -0.295 18.713 19.000 0.012 0.000 1.197 23 A HN 0.433 8.583 8.150 -0.000 0.000 0.524 24 N N -0.029 118.689 118.700 0.030 0.000 1.961 24 N HA -0.249 4.491 4.740 0.000 0.000 0.215 24 N C -0.058 175.541 175.510 0.147 0.000 0.579 24 N CA 2.221 55.328 53.050 0.095 0.000 4.210 24 N CB -1.407 37.166 38.487 0.142 0.000 0.734 24 N HN 0.632 9.012 8.380 -0.000 0.000 0.239 25 K N 2.132 122.564 120.400 0.053 0.000 2.166 25 K HA 0.012 4.332 4.320 0.000 0.000 0.258 25 K C -0.325 176.277 176.600 0.003 0.000 1.207 25 K CA 0.417 56.680 56.287 -0.039 0.000 1.227 25 K CB -1.217 31.263 32.500 -0.034 0.000 0.872 25 K HN 0.387 8.637 8.250 -0.000 0.000 0.426 26 F N 2.056 122.060 119.950 0.090 0.000 2.379 26 F HA 0.521 5.048 4.527 0.000 0.000 0.332 26 F C -2.172 173.697 175.800 0.115 0.000 1.096 26 F CA -3.714 54.338 58.000 0.085 0.000 1.105 26 F CB 0.123 39.187 39.000 0.107 0.000 1.189 26 F HN 0.249 8.549 8.300 -0.000 0.000 0.515 27 P HA 0.474 4.894 4.420 -0.000 0.000 0.273 27 P C -1.110 176.476 177.300 0.477 0.000 1.250 27 P CA -0.061 63.212 63.100 0.287 0.000 0.793 27 P CB 1.452 33.270 31.700 0.196 0.000 1.011 28 A N 0.038 123.107 122.820 0.414 0.000 2.522 28 A HA 0.595 4.915 4.320 0.000 0.000 0.294 28 A C -1.456 176.320 177.584 0.321 0.000 1.001 28 A CA -0.508 51.762 52.037 0.389 0.000 0.642 28 A CB 0.164 19.299 19.000 0.225 0.000 1.326 28 A HN 0.432 8.582 8.150 -0.000 0.000 0.435 29 I N -1.811 118.924 120.570 0.276 0.000 3.042 29 I HA 0.848 5.018 4.170 0.000 0.000 0.310 29 I C -0.629 175.627 176.117 0.232 0.000 1.117 29 I CA -1.241 60.232 61.300 0.288 0.000 1.003 29 I CB 1.704 39.937 38.000 0.387 0.000 1.228 29 I HN 0.481 8.691 8.210 -0.000 0.000 0.443 30 I N 3.696 124.392 120.570 0.210 0.000 2.583 30 I HA 0.354 4.524 4.170 0.000 0.000 0.276 30 I C -1.340 174.831 176.117 0.091 0.000 1.089 30 I CA -0.457 60.901 61.300 0.097 0.000 1.103 30 I CB 0.775 38.839 38.000 0.106 0.000 1.209 30 I HN 0.670 8.880 8.210 -0.000 0.000 0.484 31 Y N 3.310 123.665 120.300 0.092 0.000 2.587 31 Y HA 0.999 5.549 4.550 -0.000 0.000 0.337 31 Y C 0.269 176.200 175.900 0.053 0.000 1.065 31 Y CA -1.554 56.585 58.100 0.064 0.000 1.126 31 Y CB 1.786 40.280 38.460 0.058 0.000 1.279 31 Y HN 0.563 8.843 8.280 -0.000 0.000 0.489 32 G N -0.509 108.428 108.800 0.229 0.000 2.435 32 G HA2 0.504 4.464 3.960 0.000 0.000 0.603 32 G HA3 0.504 4.464 3.960 0.000 0.000 0.603 32 G C -0.235 174.715 174.900 0.083 0.000 1.496 32 G CA -0.140 45.043 45.100 0.137 0.000 0.896 32 G HN 2.230 10.520 8.290 -0.000 0.000 0.657 33 G N 1.416 110.258 108.800 0.070 0.000 2.596 33 G HA2 -0.009 3.951 3.960 0.000 0.000 0.258 33 G HA3 -0.009 3.951 3.960 0.000 0.000 0.258 33 G C 1.132 176.060 174.900 0.046 0.000 1.207 33 G CA 1.219 46.347 45.100 0.046 0.000 0.954 33 G HN 2.073 10.363 8.290 -0.000 0.000 0.551 34 K N 0.659 121.082 120.400 0.039 0.000 2.435 34 K HA 0.406 4.726 4.320 0.000 0.000 0.199 34 K C 0.570 177.193 176.600 0.038 0.000 1.153 34 K CA 0.494 56.801 56.287 0.034 0.000 0.974 34 K CB 0.525 33.040 32.500 0.024 0.000 0.997 34 K HN 0.571 8.821 8.250 -0.000 0.000 0.547 35 E N 2.057 122.282 120.200 0.042 0.000 2.338 35 E HA 0.328 4.678 4.350 0.000 0.000 0.272 35 E C -0.470 176.169 176.600 0.065 0.000 1.029 35 E CA -0.587 55.840 56.400 0.045 0.000 0.872 35 E CB 1.209 30.932 29.700 0.039 0.000 1.015 35 E HN 0.333 8.693 8.360 -0.000 0.000 0.417 36 A N 4.401 127.257 122.820 0.060 0.000 2.406 36 A HA 0.233 4.553 4.320 0.000 0.000 0.243 36 A C -2.058 175.588 177.584 0.103 0.000 1.082 36 A CA -1.108 50.973 52.037 0.073 0.000 0.786 36 A CB -0.405 18.627 19.000 0.053 0.000 1.029 36 A HN 0.398 8.548 8.150 -0.000 0.000 0.495 37 P HA 0.095 4.515 4.420 -0.000 0.000 0.264 37 P C -0.731 176.652 177.300 0.139 0.000 1.179 37 P CA 0.028 63.244 63.100 0.193 0.000 0.763 37 P CB 0.225 32.052 31.700 0.213 0.000 0.806 38 L N 3.587 124.895 121.223 0.142 0.000 2.270 38 L HA 0.462 4.802 4.340 0.000 0.000 0.286 38 L C -0.036 176.910 176.870 0.126 0.000 1.059 38 L CA -0.673 54.233 54.840 0.109 0.000 0.839 38 L CB -0.399 41.713 42.059 0.089 0.000 1.221 38 L HN 0.365 8.595 8.230 -0.000 0.000 0.431 39 A N 7.440 130.322 122.820 0.104 0.000 2.671 39 A HA 0.518 4.838 4.320 0.000 0.000 0.306 39 A C 0.112 177.748 177.584 0.086 0.000 1.473 39 A CA -0.320 51.778 52.037 0.103 0.000 1.155 39 A CB -0.958 18.089 19.000 0.077 0.000 1.123 39 A HN 0.680 8.830 8.150 -0.000 0.000 0.545 40 I N -0.828 119.804 120.570 0.103 0.000 3.516 40 I HA 0.843 5.013 4.170 0.000 0.000 0.297 40 I C -0.439 175.722 176.117 0.074 0.000 1.139 40 I CA -1.119 60.226 61.300 0.074 0.000 1.020 40 I CB 1.438 39.477 38.000 0.064 0.000 1.341 40 I HN 0.646 8.857 8.210 -0.000 0.000 0.490 41 E N 1.381 121.597 120.200 0.026 0.000 2.393 41 E HA 0.763 5.113 4.350 0.000 0.000 0.273 41 E C -1.739 174.791 176.600 -0.116 0.000 0.918 41 E CA -0.966 55.414 56.400 -0.034 0.000 0.773 41 E CB 2.881 32.561 29.700 -0.033 0.000 1.275 41 E HN 0.671 9.031 8.360 -0.000 0.000 0.451 42 L N 0.265 121.295 121.223 -0.322 0.000 2.371 42 L HA 0.503 4.843 4.340 0.000 0.000 0.262 42 L C -0.386 176.195 176.870 -0.482 0.000 1.006 42 L CA -1.433 53.186 54.840 -0.368 0.000 0.818 42 L CB 1.749 43.592 42.059 -0.361 0.000 1.354 42 L HN 0.610 8.840 8.230 -0.000 0.000 0.415 43 D N 0.120 120.377 120.400 -0.240 0.000 2.424 43 D HA -0.021 4.619 4.640 0.000 0.000 0.244 43 D C 0.588 176.856 176.300 -0.053 0.000 1.134 43 D CA 0.415 54.346 54.000 -0.116 0.000 0.881 43 D CB 1.162 41.937 40.800 -0.042 0.000 1.191 43 D HN 0.633 9.003 8.370 -0.000 0.000 0.445 44 H N 3.670 122.757 119.070 0.029 0.000 2.256 44 H HA -0.110 4.446 4.556 -0.000 0.000 0.301 44 H C 1.057 176.493 175.328 0.179 0.000 1.062 44 H CA 2.030 58.269 56.048 0.319 0.000 1.283 44 H CB 0.123 30.072 29.762 0.312 0.000 1.379 44 H HN 0.491 8.771 8.280 -0.000 0.000 0.493 45 D N 0.214 120.668 120.400 0.090 0.000 2.218 45 D HA -0.185 4.455 4.640 0.000 0.000 0.194 45 D C 1.936 178.196 176.300 -0.067 0.000 1.007 45 D CA 1.477 55.466 54.000 -0.019 0.000 0.879 45 D CB 0.009 40.827 40.800 0.030 0.000 0.918 45 D HN 0.253 8.623 8.370 -0.000 0.000 0.449 46 K N 0.418 120.796 120.400 -0.037 0.000 1.979 46 K HA -0.037 4.283 4.320 0.000 0.000 0.213 46 K C 2.311 178.852 176.600 -0.097 0.000 1.036 46 K CA 0.277 56.532 56.287 -0.053 0.000 0.954 46 K CB -1.050 31.432 32.500 -0.030 0.000 0.743 46 K HN -0.066 8.184 8.250 -0.000 0.000 0.443 47 V N 1.404 121.287 119.914 -0.051 0.000 2.363 47 V HA -0.317 3.803 4.120 0.000 0.000 0.254 47 V C 2.324 178.261 176.094 -0.262 0.000 1.074 47 V CA 2.141 64.395 62.300 -0.078 0.000 1.069 47 V CB -0.576 31.390 31.823 0.238 0.000 0.659 47 V HN 0.358 8.548 8.190 -0.000 0.000 0.455 48 M N 0.910 120.371 119.600 -0.231 0.000 2.149 48 M HA -0.158 4.322 4.480 0.000 0.000 0.261 48 M C 1.754 177.871 176.300 -0.305 0.000 1.064 48 M CA 1.788 56.879 55.300 -0.349 0.000 1.102 48 M CB -0.836 31.459 32.600 -0.509 0.000 1.369 48 M HN 0.375 8.665 8.290 -0.000 0.000 0.408 49 N N -0.804 117.741 118.700 -0.258 0.000 2.333 49 N HA 0.008 4.748 4.740 0.000 0.000 0.178 49 N C 1.673 177.005 175.510 -0.297 0.000 1.018 49 N CA 1.385 54.307 53.050 -0.214 0.000 0.882 49 N CB -0.257 38.148 38.487 -0.135 0.000 0.984 49 N HN 0.485 8.865 8.380 -0.000 0.000 0.434 50 M N 0.878 120.219 119.600 -0.431 0.000 2.132 50 M HA -0.176 4.304 4.480 0.000 0.000 0.263 50 M C 1.862 177.615 176.300 -0.913 0.000 1.065 50 M CA 1.372 56.289 55.300 -0.637 0.000 1.122 50 M CB -0.390 31.819 32.600 -0.651 0.000 1.365 50 M HN 0.075 8.365 8.290 -0.000 0.000 0.411 51 Q N 0.602 119.676 119.800 -1.210 0.000 2.500 51 Q HA 0.052 4.392 4.340 0.000 0.000 0.213 51 Q C 1.500 177.286 176.000 -0.357 0.000 0.974 51 Q CA 1.394 56.510 55.803 -1.144 0.000 0.918 51 Q CB -0.746 27.455 28.738 -0.894 0.000 0.980 51 Q HN 0.423 8.693 8.270 -0.000 0.000 0.505 52 A N 0.340 122.991 122.820 -0.281 0.000 2.206 52 A HA 0.023 4.343 4.320 0.000 0.000 0.211 52 A C 0.510 178.073 177.584 -0.035 0.000 1.158 52 A CA 0.277 52.255 52.037 -0.099 0.000 0.761 52 A CB 0.091 19.030 19.000 -0.101 0.000 0.801 52 A HN 0.060 8.210 8.150 -0.000 0.000 0.473 53 K N -0.117 120.236 120.400 -0.079 0.000 2.265 53 K HA 0.514 4.834 4.320 0.000 0.000 0.267 53 K C 1.015 177.668 176.600 0.088 0.000 0.994 53 K CA 0.340 56.642 56.287 0.025 0.000 0.860 53 K CB 1.504 34.041 32.500 0.061 0.000 1.099 53 K HN 0.114 8.364 8.250 -0.000 0.000 0.448 54 A N 3.602 126.515 122.820 0.155 0.000 2.009 54 A HA -0.270 4.050 4.320 0.000 0.000 0.222 54 A C 1.577 179.288 177.584 0.210 0.000 1.175 54 A CA 1.935 54.104 52.037 0.221 0.000 0.651 54 A CB -0.285 18.813 19.000 0.164 0.000 0.815 54 A HN 0.750 8.900 8.150 -0.000 0.000 0.459 55 E N -1.010 119.311 120.200 0.201 0.000 2.097 55 E HA -0.197 4.153 4.350 0.000 0.000 0.196 55 E C 1.530 178.254 176.600 0.206 0.000 1.000 55 E CA 1.218 57.772 56.400 0.256 0.000 0.804 55 E CB -0.629 29.339 29.700 0.446 0.000 0.740 55 E HN 0.687 9.047 8.360 -0.000 0.000 0.454 56 F N -0.124 119.722 119.950 -0.174 0.000 2.147 56 F HA -0.268 4.258 4.527 -0.000 0.000 0.301 56 F C 1.359 176.938 175.800 -0.367 0.000 1.084 56 F CA 1.559 59.282 58.000 -0.462 0.000 1.268 56 F CB -0.151 38.335 39.000 -0.857 0.000 1.009 56 F HN 0.105 8.405 8.300 -0.000 0.000 0.486 57 Y N -2.025 118.340 120.300 0.108 0.000 2.458 57 Y HA 0.178 4.728 4.550 0.000 0.000 0.256 57 Y C 2.038 177.951 175.900 0.021 0.000 1.159 57 Y CA 0.193 58.309 58.100 0.026 0.000 1.261 57 Y CB -0.083 38.425 38.460 0.080 0.000 1.119 57 Y HN -0.085 8.195 8.280 -0.000 0.000 0.524 58 S N -1.018 114.770 115.700 0.146 0.000 2.583 58 S HA -0.008 4.462 4.470 0.000 0.000 0.203 58 S C 0.709 175.348 174.600 0.065 0.000 0.952 58 S CA -0.131 58.134 58.200 0.109 0.000 0.887 58 S CB 0.170 63.441 63.200 0.118 0.000 0.857 58 S HN 0.262 8.572 8.310 -0.000 0.000 0.611 59 E N 2.088 122.333 120.200 0.075 0.000 2.312 59 E HA 0.307 4.657 4.350 0.000 0.000 0.259 59 E C -0.022 176.593 176.600 0.024 0.000 1.122 59 E CA -0.254 56.174 56.400 0.047 0.000 0.922 59 E CB 0.987 30.717 29.700 0.050 0.000 1.109 59 E HN 0.031 8.391 8.360 -0.000 0.000 0.442 60 V N 1.548 121.460 119.914 -0.004 0.000 3.976 60 V HA 0.092 4.212 4.120 0.000 0.000 0.288 60 V C 0.904 176.990 176.094 -0.015 0.000 1.047 60 V CA 0.283 62.561 62.300 -0.036 0.000 1.072 60 V CB -0.318 31.478 31.823 -0.044 0.000 1.191 60 V HN 0.595 8.785 8.190 -0.000 0.000 0.464 61 L N -0.906 120.277 121.223 -0.066 0.000 2.332 61 L HA 0.798 5.138 4.340 0.000 0.000 0.242 61 L C -0.599 176.227 176.870 -0.074 0.000 1.127 61 L CA -0.644 54.176 54.840 -0.034 0.000 0.948 61 L CB 2.116 44.063 42.059 -0.187 0.000 1.553 61 L HN 0.717 8.947 8.230 -0.000 0.000 0.419 62 T N -1.274 113.242 114.554 -0.064 0.000 3.160 62 T HA 0.633 4.983 4.350 0.000 0.000 0.344 62 T C -0.802 173.842 174.700 -0.093 0.000 0.981 62 T CA -0.360 61.695 62.100 -0.076 0.000 1.170 62 T CB 0.122 68.968 68.868 -0.036 0.000 1.016 62 T HN 0.234 8.474 8.240 -0.000 0.000 0.492 63 I N 1.896 122.371 120.570 -0.159 0.000 2.764 63 I HA 0.436 4.606 4.170 0.000 0.000 0.294 63 I C 0.419 176.485 176.117 -0.085 0.000 1.045 63 I CA -0.896 60.312 61.300 -0.153 0.000 1.340 63 I CB 1.338 39.197 38.000 -0.235 0.000 1.436 63 I HN 0.435 8.645 8.210 -0.000 0.000 0.567 64 V N 5.588 125.467 119.914 -0.059 0.000 2.233 64 V HA 0.247 4.367 4.120 0.000 0.000 0.261 64 V C -0.009 176.068 176.094 -0.029 0.000 1.076 64 V CA -0.623 61.655 62.300 -0.037 0.000 1.001 64 V CB 0.286 32.093 31.823 -0.026 0.000 1.206 64 V HN 0.553 8.743 8.190 -0.000 0.000 0.468 65 V N -0.598 119.299 119.914 -0.028 0.000 2.904 65 V HA 0.661 4.781 4.120 0.000 0.000 0.305 65 V C 0.965 177.054 176.094 -0.008 0.000 1.067 65 V CA 0.112 62.404 62.300 -0.013 0.000 1.044 65 V CB 1.464 33.283 31.823 -0.007 0.000 1.050 65 V HN 0.636 8.826 8.190 -0.000 0.000 0.475 66 D N 3.246 123.645 120.400 -0.001 0.000 4.528 66 D HA -0.248 4.392 4.640 0.000 0.000 0.253 66 D C 1.192 177.490 176.300 -0.004 0.000 0.519 66 D CA 3.349 57.349 54.000 0.000 0.000 1.128 66 D CB -1.523 39.278 40.800 0.002 0.000 0.662 66 D HN 1.399 9.769 8.370 -0.000 0.000 0.364 67 G N -0.611 108.185 108.800 -0.005 0.000 3.155 67 G HA2 0.288 4.248 3.960 0.000 0.000 0.193 67 G HA3 0.288 4.248 3.960 0.000 0.000 0.193 67 G C 0.383 175.277 174.900 -0.010 0.000 1.215 67 G CA 0.518 45.614 45.100 -0.007 0.000 0.917 67 G HN 0.514 8.804 8.290 -0.000 0.000 0.756 68 K N 0.123 120.516 120.400 -0.011 0.000 2.512 68 K HA 0.644 4.964 4.320 0.000 0.000 0.272 68 K C -0.110 176.477 176.600 -0.021 0.000 1.033 68 K CA -0.780 55.498 56.287 -0.014 0.000 1.096 68 K CB 0.652 33.145 32.500 -0.012 0.000 1.498 68 K HN 0.137 8.387 8.250 -0.000 0.000 0.629 69 E N 0.558 120.743 120.200 -0.025 0.000 2.412 69 E HA 0.270 4.620 4.350 0.000 0.000 0.255 69 E C 0.254 176.830 176.600 -0.041 0.000 0.933 69 E CA -0.638 55.740 56.400 -0.036 0.000 0.823 69 E CB 1.056 30.734 29.700 -0.037 0.000 1.352 69 E HN 0.568 8.928 8.360 -0.000 0.000 0.406 70 I N -3.544 116.992 120.570 -0.058 0.000 4.787 70 I HA 0.252 4.422 4.170 0.000 0.000 0.309 70 I C -0.439 175.633 176.117 -0.075 0.000 1.169 70 I CA -0.148 61.115 61.300 -0.062 0.000 1.360 70 I CB -0.863 37.095 38.000 -0.070 0.000 1.591 70 I HN 0.534 8.744 8.210 -0.000 0.000 0.480 71 K N 3.250 123.591 120.400 -0.099 0.000 5.829 71 K HA -0.070 4.250 4.320 0.000 0.000 0.459 71 K C -0.332 176.202 176.600 -0.109 0.000 1.139 71 K CA 0.764 56.990 56.287 -0.102 0.000 1.349 71 K CB -1.218 31.241 32.500 -0.069 0.000 1.801 71 K HN 0.562 8.812 8.250 -0.000 0.000 0.385 72 V N -1.365 118.452 119.914 -0.161 0.000 3.074 72 V HA 0.569 4.689 4.120 0.000 0.000 0.314 72 V C 0.360 176.370 176.094 -0.140 0.000 1.117 72 V CA -1.219 60.999 62.300 -0.137 0.000 1.014 72 V CB 2.095 33.838 31.823 -0.134 0.000 1.057 72 V HN 0.419 8.609 8.190 -0.000 0.000 0.438 73 K N 1.142 121.495 120.400 -0.079 0.000 2.118 73 K HA 0.728 5.048 4.320 0.000 0.000 0.240 73 K C -0.109 176.496 176.600 0.008 0.000 1.035 73 K CA 0.046 56.299 56.287 -0.058 0.000 0.899 73 K CB 1.250 33.729 32.500 -0.035 0.000 1.085 73 K HN 1.088 9.338 8.250 -0.000 0.000 0.498 74 A N 2.246 125.055 122.820 -0.019 0.000 2.316 74 A HA 0.129 4.449 4.320 0.000 0.000 0.324 74 A C 0.384 177.983 177.584 0.025 0.000 1.375 74 A CA -0.598 51.452 52.037 0.022 0.000 0.882 74 A CB 0.893 19.750 19.000 -0.238 0.000 1.152 74 A HN 0.639 8.789 8.150 -0.000 0.000 0.512 75 Q N 0.905 120.697 119.800 -0.013 0.000 1.615 75 Q HA -0.059 4.281 4.340 0.000 0.000 0.457 75 Q C 0.060 176.067 176.000 0.012 0.000 0.949 75 Q CA 1.499 57.301 55.803 -0.002 0.000 0.901 75 Q CB -0.087 28.645 28.738 -0.009 0.000 0.929 75 Q HN 0.897 9.167 8.270 -0.000 0.000 0.395 76 D N -0.985 119.403 120.400 -0.021 0.000 2.340 76 D HA 0.439 5.079 4.640 0.000 0.000 0.243 76 D C -1.551 174.712 176.300 -0.062 0.000 0.988 76 D CA -0.604 53.380 54.000 -0.027 0.000 0.959 76 D CB 1.868 42.660 40.800 -0.012 0.000 1.226 76 D HN 0.019 8.389 8.370 -0.000 0.000 0.509 77 V N 1.729 121.618 119.914 -0.042 0.000 2.709 77 V HA 0.432 4.552 4.120 0.000 0.000 0.308 77 V C -1.630 174.430 176.094 -0.057 0.000 1.062 77 V CA -0.435 61.840 62.300 -0.042 0.000 0.901 77 V CB 1.762 33.644 31.823 0.098 0.000 1.003 77 V HN 0.619 8.809 8.190 -0.000 0.000 0.425 78 Q N 6.500 126.260 119.800 -0.067 0.000 2.333 78 Q HA 0.591 4.931 4.340 0.000 0.000 0.265 78 Q C -0.904 175.054 176.000 -0.069 0.000 0.989 78 Q CA -0.625 55.154 55.803 -0.039 0.000 0.842 78 Q CB 2.302 31.056 28.738 0.028 0.000 1.262 78 Q HN 0.788 9.058 8.270 -0.000 0.000 0.451 79 R N 0.125 120.588 120.500 -0.061 0.000 2.873 79 R HA 0.479 4.819 4.340 0.000 0.000 0.264 79 R C -0.502 175.772 176.300 -0.043 0.000 1.026 79 R CA -1.103 54.964 56.100 -0.054 0.000 1.002 79 R CB 1.044 31.320 30.300 -0.039 0.000 1.174 79 R HN 0.556 8.826 8.270 -0.000 0.000 0.488 80 H N 1.168 120.163 119.070 -0.125 0.000 2.948 80 H HA 0.017 4.573 4.556 -0.000 0.000 0.351 80 H C -1.526 173.710 175.328 -0.152 0.000 1.079 80 H CA -0.505 55.437 56.048 -0.177 0.000 1.407 80 H CB 0.954 30.555 29.762 -0.268 0.000 1.373 80 H HN 0.373 8.653 8.280 -0.000 0.000 0.605 81 P HA -0.163 4.257 4.420 -0.000 0.000 0.217 81 P C -0.325 177.082 177.300 0.178 0.000 1.148 81 P CA 1.938 64.981 63.100 -0.095 0.000 0.828 81 P CB 0.100 31.735 31.700 -0.108 0.000 0.783 82 Y N -5.079 115.404 120.300 0.305 0.000 2.472 82 Y HA 0.428 4.978 4.550 0.000 0.000 0.283 82 Y C 0.148 176.131 175.900 0.138 0.000 1.038 82 Y CA -0.749 57.465 58.100 0.189 0.000 1.126 82 Y CB -0.200 38.340 38.460 0.133 0.000 1.374 82 Y HN -0.383 7.897 8.280 -0.000 0.000 0.576 83 K N 3.864 124.126 120.400 -0.230 0.000 2.312 83 K HA 0.295 4.615 4.320 0.000 0.000 0.287 83 K C -2.730 173.797 176.600 -0.121 0.000 1.062 83 K CA -1.853 54.229 56.287 -0.342 0.000 0.934 83 K CB 0.686 32.617 32.500 -0.947 0.000 1.027 83 K HN -0.055 8.195 8.250 -0.000 0.000 0.478 84 P HA -0.097 4.323 4.420 -0.000 0.000 0.257 84 P C -1.351 175.958 177.300 0.015 0.000 1.269 84 P CA 0.486 63.583 63.100 -0.005 0.000 1.122 84 P CB -0.104 31.597 31.700 0.002 0.000 1.285 85 K N 1.103 121.523 120.400 0.033 0.000 2.818 85 K HA 0.341 4.661 4.320 0.000 0.000 0.287 85 K C -1.331 175.312 176.600 0.072 0.000 1.061 85 K CA -1.011 55.360 56.287 0.140 0.000 0.858 85 K CB 0.386 33.040 32.500 0.257 0.000 1.456 85 K HN -0.044 8.206 8.250 -0.000 0.000 0.364 86 L N 0.546 121.834 121.223 0.109 0.000 2.567 86 L HA 0.372 4.712 4.340 0.000 0.000 0.238 86 L C 0.733 177.421 176.870 -0.305 0.000 1.168 86 L CA -0.430 54.285 54.840 -0.207 0.000 0.817 86 L CB 0.721 42.456 42.059 -0.541 0.000 1.409 86 L HN 0.870 9.100 8.230 -0.000 0.000 0.502 87 Q N -1.740 117.825 119.800 -0.392 0.000 2.288 87 Q HA 0.114 4.454 4.340 0.000 0.000 0.213 87 Q C -0.887 175.119 176.000 0.011 0.000 0.724 87 Q CA -0.170 55.524 55.803 -0.181 0.000 0.902 87 Q CB 1.338 30.045 28.738 -0.052 0.000 1.286 87 Q HN 0.631 8.901 8.270 -0.000 0.000 0.458 88 H N 0.098 119.084 119.070 -0.140 0.000 3.222 88 H HA 0.386 4.942 4.556 -0.000 0.000 0.315 88 H C -1.860 173.447 175.328 -0.035 0.000 1.116 88 H CA -0.782 55.281 56.048 0.025 0.000 1.511 88 H CB 0.396 30.183 29.762 0.041 0.000 2.059 88 H HN 0.058 8.338 8.280 -0.000 0.000 0.420 89 I N 2.196 122.483 120.570 -0.471 0.000 2.577 89 I HA 0.422 4.592 4.170 0.000 0.000 0.305 89 I C -0.321 175.287 176.117 -0.849 0.000 0.986 89 I CA -0.661 60.287 61.300 -0.587 0.000 1.189 89 I CB 1.517 39.202 38.000 -0.525 0.000 1.355 89 I HN 0.500 8.710 8.210 -0.000 0.000 0.476 90 D N 4.049 124.083 120.400 -0.610 0.000 2.427 90 D HA 0.440 5.080 4.640 0.000 0.000 0.226 90 D C -1.079 174.974 176.300 -0.411 0.000 1.076 90 D CA 0.104 53.877 54.000 -0.380 0.000 0.849 90 D CB 0.526 41.288 40.800 -0.064 0.000 1.052 90 D HN 0.272 8.642 8.370 -0.000 0.000 0.515 91 F N 1.509 121.337 119.950 -0.203 0.000 2.408 91 F HA 0.493 5.020 4.527 0.000 0.000 0.344 91 F C 0.205 175.738 175.800 -0.445 0.000 1.112 91 F CA -1.026 56.825 58.000 -0.249 0.000 1.096 91 F CB 1.303 40.213 39.000 -0.150 0.000 1.129 91 F HN -0.035 8.265 8.300 -0.000 0.000 0.486 92 V N 4.071 123.879 119.914 -0.176 0.000 2.444 92 V HA 0.329 4.449 4.120 0.000 0.000 0.294 92 V C 0.033 176.052 176.094 -0.126 0.000 1.022 92 V CA -1.235 60.884 62.300 -0.301 0.000 0.850 92 V CB 1.589 33.245 31.823 -0.277 0.000 0.992 92 V HN 0.664 8.854 8.190 -0.000 0.000 0.426 93 R N 3.244 123.686 120.500 -0.097 0.000 2.638 93 R HA 0.127 4.467 4.340 0.000 0.000 0.351 93 R C 0.865 177.140 176.300 -0.043 0.000 0.871 93 R CA 0.329 56.396 56.100 -0.055 0.000 1.091 93 R CB 0.051 30.336 30.300 -0.025 0.000 0.900 93 R HN 0.890 9.160 8.270 -0.000 0.000 0.405 94 A N 0.000 122.791 122.820 -0.048 0.000 2.254 94 A HA 0.000 4.320 4.320 0.000 0.000 0.244 94 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 94 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 94 A HN 0.000 8.150 8.150 -0.000 0.000 0.486