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 2ctn_1_A DATA FIRST_RESID 2 DATA SEQUENCE ADIYKAAVEQ LTEEQKNEFK AAFDIFVLGA EDGSISTKEL GKVMRMLGQN DATA SEQUENCE PTPEELQEMI DEVDEDGSGT VDFDEFLVMM VRSMKDDS 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 2 A HA 0.000 4.285 4.320 -0.058 0.000 0.244 2 A C 0.000 177.534 177.584 -0.083 0.000 1.274 2 A CA 0.000 51.999 52.037 -0.064 0.000 0.836 2 A CB 0.000 18.974 19.000 -0.043 0.000 0.831 3 D N -1.042 119.315 120.400 -0.072 0.000 2.740 3 D HA -0.237 4.376 4.640 -0.045 0.000 0.231 3 D C 0.645 176.863 176.300 -0.137 0.000 1.194 3 D CA 0.622 54.578 54.000 -0.073 0.000 0.673 3 D CB -0.507 40.263 40.800 -0.050 0.000 0.995 3 D HN -0.082 8.257 8.370 -0.052 0.000 0.411 4 I N -3.476 116.931 120.570 -0.272 0.000 2.193 4 I HA -0.332 3.665 4.170 -0.289 0.000 0.240 4 I C 1.218 177.080 176.117 -0.424 0.000 1.084 4 I CA 2.118 63.149 61.300 -0.449 0.000 1.365 4 I CB 0.341 37.866 38.000 -0.793 0.000 1.064 4 I HN -0.351 7.696 8.210 -0.272 0.000 0.410 5 Y N -3.143 117.145 120.300 -0.020 0.000 2.337 5 Y HA -0.244 4.299 4.550 -0.013 0.000 0.293 5 Y C 1.764 177.646 175.900 -0.030 0.000 1.123 5 Y CA 2.371 60.458 58.100 -0.022 0.000 1.201 5 Y CB -1.142 37.302 38.460 -0.027 0.000 1.011 5 Y HN -0.103 7.745 8.280 -0.720 0.000 0.545 6 K N -0.220 120.229 120.400 0.082 0.000 2.020 6 K HA -0.463 3.868 4.320 0.018 0.000 0.212 6 K C 1.590 178.194 176.600 0.007 0.000 1.050 6 K CA 2.927 59.228 56.287 0.022 0.000 0.929 6 K CB -0.743 31.752 32.500 -0.007 0.000 0.714 6 K HN 0.044 8.334 8.250 0.066 0.000 0.443 7 A N -3.931 118.882 122.820 -0.012 0.000 2.032 7 A HA -0.297 4.018 4.320 -0.008 0.000 0.221 7 A C 1.422 179.012 177.584 0.009 0.000 1.165 7 A CA 2.628 54.659 52.037 -0.010 0.000 0.645 7 A CB -0.654 18.327 19.000 -0.031 0.000 0.807 7 A HN -0.585 7.545 8.150 -0.033 0.000 0.453 8 A N -1.093 121.742 122.820 0.026 0.000 1.874 8 A HA -0.067 4.426 4.320 0.039 -0.149 0.214 8 A C 2.486 180.104 177.584 0.056 0.000 1.189 8 A CA 2.068 54.134 52.037 0.048 0.000 0.615 8 A CB -0.253 18.796 19.000 0.081 0.000 0.830 8 A HN -0.533 7.485 8.150 0.026 0.148 0.443 9 V N -1.071 118.875 119.914 0.052 0.000 2.828 9 V HA -0.475 3.682 4.120 0.061 0.000 0.260 9 V C 2.001 178.126 176.094 0.052 0.000 1.101 9 V CA 3.724 66.051 62.300 0.045 0.000 1.123 9 V CB -1.157 30.669 31.823 0.004 0.000 0.704 9 V HN 0.197 8.421 8.190 0.056 0.000 0.493 10 E N -1.466 118.756 120.200 0.038 0.000 2.216 10 E HA -0.218 4.156 4.350 0.041 0.000 0.192 10 E C 0.987 177.611 176.600 0.040 0.000 0.988 10 E CA 2.196 58.617 56.400 0.036 0.000 0.834 10 E CB -0.272 29.440 29.700 0.020 0.000 0.772 10 E HN -0.566 7.652 8.360 0.031 0.160 0.479 11 Q N -2.945 116.880 119.800 0.041 0.000 2.415 11 Q HA -0.025 4.335 4.340 0.033 0.000 0.206 11 Q C 0.292 176.323 176.000 0.052 0.000 0.946 11 Q CA -0.004 55.822 55.803 0.040 0.000 0.951 11 Q CB 0.366 29.125 28.738 0.035 0.000 1.026 11 Q HN -0.457 7.720 8.270 0.041 0.118 0.510 12 L N -2.043 119.222 121.223 0.070 0.000 2.456 12 L HA -0.163 4.232 4.340 0.091 0.000 0.246 12 L C 0.340 177.249 176.870 0.065 0.000 1.238 12 L CA 0.410 55.304 54.840 0.090 0.000 0.826 12 L CB 0.792 42.937 42.059 0.143 0.000 1.150 12 L HN -0.876 7.196 8.230 0.071 0.201 0.514 13 T N -5.085 109.502 114.554 0.055 0.000 2.888 13 T HA 0.189 4.555 4.350 0.027 0.000 0.284 13 T C 0.719 175.430 174.700 0.018 0.000 1.017 13 T CA -1.861 60.255 62.100 0.027 0.000 1.022 13 T CB 2.621 71.496 68.868 0.011 0.000 1.013 13 T HN -0.213 8.065 8.240 0.064 0.000 0.465 14 E N 3.413 123.619 120.200 0.010 0.000 2.253 14 E HA -0.484 3.874 4.350 0.013 0.000 0.202 14 E C 1.679 178.264 176.600 -0.026 0.000 1.014 14 E CA 3.976 60.377 56.400 0.001 0.000 0.823 14 E CB -0.236 29.462 29.700 -0.004 0.000 0.736 14 E HN 0.748 9.114 8.360 0.011 0.000 0.478 15 E N -2.593 117.583 120.200 -0.039 0.000 2.208 15 E HA -0.238 4.066 4.350 -0.077 0.000 0.193 15 E C 2.437 178.948 176.600 -0.148 0.000 0.988 15 E CA 2.649 59.002 56.400 -0.079 0.000 0.828 15 E CB -0.341 29.320 29.700 -0.065 0.000 0.763 15 E HN 0.222 8.530 8.360 -0.026 0.037 0.478 16 Q N -0.217 119.508 119.800 -0.126 0.000 2.107 16 Q HA -0.125 3.893 4.340 -0.536 0.000 0.195 16 Q C 2.031 177.931 176.000 -0.167 0.000 0.964 16 Q CA 3.100 58.742 55.803 -0.267 0.000 0.833 16 Q CB 0.283 29.018 28.738 -0.004 0.000 0.910 16 Q HN 0.638 8.709 8.270 -0.052 0.169 0.465 17 K N 0.023 120.489 120.400 0.111 0.000 2.032 17 K HA -0.436 4.164 4.320 0.466 0.000 0.209 17 K C 2.349 178.993 176.600 0.072 0.000 1.048 17 K CA 3.810 60.230 56.287 0.222 0.000 0.927 17 K CB -0.229 32.353 32.500 0.136 0.000 0.712 17 K HN -0.478 7.822 8.250 0.083 0.000 0.441 18 N N -1.754 116.932 118.700 -0.023 0.000 2.039 18 N HA -0.319 4.389 4.740 -0.053 0.000 0.193 18 N C 1.841 177.296 175.510 -0.092 0.000 1.044 18 N CA 3.200 56.215 53.050 -0.058 0.000 0.847 18 N CB -0.290 38.161 38.487 -0.060 0.000 1.030 18 N HN -0.427 7.938 8.380 -0.025 0.000 0.422 19 E N 0.752 120.844 120.200 -0.180 0.000 2.130 19 E HA -0.364 3.902 4.350 -0.139 0.000 0.196 19 E C 2.524 178.999 176.600 -0.209 0.000 0.998 19 E CA 3.028 59.288 56.400 -0.233 0.000 0.806 19 E CB -0.156 29.313 29.700 -0.386 0.000 0.738 19 E HN -0.785 7.457 8.360 -0.197 0.000 0.459 20 F N -0.959 118.901 119.950 -0.150 0.000 1.990 20 F HA -0.444 3.804 4.527 -0.465 0.000 0.294 20 F C 1.909 177.632 175.800 -0.129 0.000 1.177 20 F CA 3.273 61.096 58.000 -0.295 0.000 1.167 20 F CB -0.614 38.188 39.000 -0.330 0.000 0.971 20 F HN -0.090 7.991 8.300 -0.347 0.011 0.483 21 K N -0.895 119.541 120.400 0.061 0.000 2.059 21 K HA -0.536 3.695 4.320 -0.149 0.000 0.212 21 K C 2.123 178.795 176.600 0.120 0.000 1.050 21 K CA 3.338 59.584 56.287 -0.069 0.000 0.927 21 K CB -0.827 31.481 32.500 -0.321 0.000 0.714 21 K HN -0.436 7.859 8.250 0.075 0.000 0.447 22 A N -0.688 122.159 122.820 0.045 0.000 1.841 22 A HA -0.327 4.006 4.320 0.022 0.000 0.216 22 A C 1.969 179.594 177.584 0.068 0.000 1.199 22 A CA 2.857 54.913 52.037 0.032 0.000 0.621 22 A CB -1.053 17.933 19.000 -0.024 0.000 0.835 22 A HN 0.310 8.459 8.150 -0.004 -0.001 0.445 23 A N -1.344 121.537 122.820 0.101 0.000 1.948 23 A HA -0.300 3.967 4.320 -0.089 0.000 0.220 23 A C 1.781 179.588 177.584 0.371 0.000 1.177 23 A CA 2.730 54.871 52.037 0.173 0.000 0.636 23 A CB -0.749 18.470 19.000 0.365 0.000 0.815 23 A HN -0.033 8.046 8.150 0.073 0.115 0.449 24 F N -0.316 119.813 119.950 0.297 0.000 2.026 24 F HA -0.544 4.313 4.527 0.549 0.000 0.296 24 F C 1.412 177.334 175.800 0.204 0.000 1.133 24 F CA 4.084 62.302 58.000 0.363 0.000 1.188 24 F CB 0.029 39.204 39.000 0.292 0.000 0.968 24 F HN 0.504 8.904 8.300 0.496 0.198 0.476 25 D N -0.311 120.205 120.400 0.194 0.000 2.133 25 D HA -0.411 4.097 4.640 -0.219 0.000 0.192 25 D C 2.718 178.923 176.300 -0.159 0.000 1.001 25 D CA 3.752 57.728 54.000 -0.039 0.000 0.844 25 D CB 0.025 40.910 40.800 0.143 0.000 0.944 25 D HN -0.125 8.630 8.370 0.642 0.000 0.447 26 I N -1.730 118.735 120.570 -0.175 0.000 2.286 26 I HA -0.413 3.616 4.170 -0.236 0.000 0.248 26 I C 2.366 178.253 176.117 -0.383 0.000 1.115 26 I CA 3.415 64.516 61.300 -0.331 0.000 1.392 26 I CB 0.133 37.828 38.000 -0.508 0.000 1.065 26 I HN -0.300 7.845 8.210 -0.105 0.002 0.418 27 F N -3.248 116.651 119.950 -0.085 0.000 2.664 27 F HA -0.085 4.408 4.527 -0.057 0.000 0.296 27 F C 1.012 176.699 175.800 -0.189 0.000 1.125 27 F CA 1.059 59.004 58.000 -0.092 0.000 1.444 27 F CB 0.195 39.181 39.000 -0.024 0.000 1.114 27 F HN -0.271 7.827 8.300 -0.151 0.111 0.576 28 V N -1.174 118.620 119.914 -0.201 0.000 3.380 28 V HA -0.127 3.840 4.120 -0.255 0.000 0.268 28 V C 0.307 176.310 176.094 -0.153 0.000 1.168 28 V CA 0.124 62.230 62.300 -0.323 0.000 1.156 28 V CB 0.321 31.663 31.823 -0.802 0.000 0.785 28 V HN 0.337 8.107 8.190 -0.285 0.249 0.487 29 L N 1.232 122.392 121.223 -0.106 0.000 2.791 29 L HA -0.259 4.044 4.340 -0.060 0.000 0.276 29 L C 0.484 177.333 176.870 -0.034 0.000 1.136 29 L CA 1.782 56.585 54.840 -0.062 0.000 1.008 29 L CB -2.477 39.548 42.059 -0.057 0.000 1.348 29 L HN -0.563 7.536 8.230 -0.114 0.062 0.476 30 G N 1.609 110.391 108.800 -0.029 0.000 2.184 30 G HA2 -0.379 3.575 3.960 -0.010 0.000 0.264 30 G HA3 -0.379 3.575 3.960 -0.010 0.000 0.264 30 G C -0.670 174.221 174.900 -0.015 0.000 0.975 30 G CA 0.051 45.142 45.100 -0.015 0.000 0.642 30 G HN -0.125 8.145 8.290 -0.032 0.000 0.536 31 A N 0.294 123.096 122.820 -0.030 0.000 2.582 31 A HA -0.196 4.112 4.320 -0.019 0.000 0.248 31 A C 1.149 178.726 177.584 -0.012 0.000 1.127 31 A CA 0.406 52.426 52.037 -0.028 0.000 0.822 31 A CB 0.392 19.353 19.000 -0.065 0.000 1.069 31 A HN -0.201 7.694 8.150 -0.048 0.226 0.522 32 E N -0.379 119.816 120.200 -0.007 0.000 2.070 32 E HA -0.265 4.085 4.350 -0.000 0.000 0.197 32 E C -0.520 176.087 176.600 0.011 0.000 1.004 32 E CA 2.270 58.670 56.400 0.001 0.000 0.805 32 E CB 0.338 30.037 29.700 -0.001 0.000 0.744 32 E HN 0.589 8.942 8.360 -0.012 0.000 0.451 33 D N -1.245 119.168 120.400 0.021 0.000 2.823 33 D HA 0.084 4.744 4.640 0.032 0.000 0.255 33 D C -0.395 175.945 176.300 0.066 0.000 1.257 33 D CA -0.302 53.722 54.000 0.039 0.000 0.803 33 D CB -0.356 40.469 40.800 0.041 0.000 1.384 33 D HN -0.379 8.003 8.370 0.020 0.000 0.541 34 G N 1.685 110.516 108.800 0.052 0.000 2.416 34 G HA2 -0.383 3.593 3.960 0.028 0.000 0.301 34 G HA3 -0.383 3.654 3.960 0.129 0.000 0.301 34 G C -1.222 173.785 174.900 0.179 0.000 0.985 34 G CA 1.333 46.487 45.100 0.089 0.000 0.934 34 G HN 0.177 8.483 8.290 0.027 0.000 0.513 35 S N -3.055 112.697 115.700 0.086 0.000 2.727 35 S HA 0.202 4.993 4.470 0.536 0.000 0.278 35 S C -2.010 172.623 174.600 0.054 0.000 1.186 35 S CA -0.580 57.755 58.200 0.224 0.000 0.836 35 S CB 2.947 66.296 63.200 0.249 0.000 1.186 35 S HN -0.664 7.642 8.310 0.018 0.014 0.499 36 I N -1.804 118.840 120.570 0.124 0.000 2.493 36 I HA 0.225 4.377 4.170 -0.029 0.000 0.279 36 I C -1.582 174.506 176.117 -0.049 0.000 1.045 36 I CA -1.146 60.155 61.300 0.001 0.000 1.106 36 I CB 0.681 38.685 38.000 0.007 0.000 1.216 36 I HN -0.329 8.041 8.210 0.265 0.000 0.459 37 S N 4.313 119.984 115.700 -0.048 0.000 2.655 37 S HA 0.121 4.693 4.470 -0.064 -0.141 0.265 37 S C 1.483 176.022 174.600 -0.101 0.000 1.240 37 S CA -0.271 57.890 58.200 -0.064 0.000 0.986 37 S CB 1.407 64.584 63.200 -0.038 0.000 0.985 37 S HN -0.033 8.257 8.310 -0.034 0.000 0.562 38 T N 1.890 116.386 114.554 -0.096 0.000 2.792 38 T HA -0.369 3.903 4.350 -0.130 0.000 0.268 38 T C 1.612 176.255 174.700 -0.094 0.000 1.059 38 T CA 3.468 65.507 62.100 -0.103 0.000 1.136 38 T CB -0.122 68.700 68.868 -0.077 0.000 0.846 38 T HN 0.730 8.921 8.240 -0.081 0.000 0.489 39 K N -1.823 118.531 120.400 -0.077 0.000 2.305 39 K HA -0.047 4.235 4.320 -0.064 0.000 0.199 39 K C 1.675 178.226 176.600 -0.082 0.000 1.047 39 K CA 1.943 58.190 56.287 -0.067 0.000 0.976 39 K CB -0.395 32.077 32.500 -0.047 0.000 0.765 39 K HN 0.161 8.320 8.250 -0.068 0.049 0.474 40 E N -1.002 119.140 120.200 -0.096 0.000 2.244 40 E HA 0.063 4.353 4.350 -0.100 0.000 0.196 40 E C 1.956 178.441 176.600 -0.192 0.000 0.939 40 E CA 0.786 57.119 56.400 -0.113 0.000 0.884 40 E CB 1.298 30.954 29.700 -0.073 0.000 0.850 40 E HN 0.090 8.220 8.360 -0.094 0.173 0.481 41 L N 0.120 121.215 121.223 -0.212 0.000 2.131 41 L HA -0.276 3.857 4.340 -0.345 0.000 0.210 41 L C 1.152 177.867 176.870 -0.258 0.000 1.092 41 L CA 2.040 56.693 54.840 -0.312 0.000 0.759 41 L CB -0.775 41.047 42.059 -0.395 0.000 0.903 41 L HN 0.657 8.658 8.230 -0.180 0.122 0.435 42 G N -2.341 106.343 108.800 -0.194 0.000 2.679 42 G HA2 -0.543 3.344 3.960 -0.121 0.000 0.217 42 G HA3 -0.543 3.344 3.960 -0.122 0.000 0.217 42 G C 0.924 175.715 174.900 -0.181 0.000 1.267 42 G CA 2.424 47.434 45.100 -0.148 0.000 0.799 42 G HN -0.489 7.677 8.290 -0.174 0.020 0.606 43 K N -0.499 119.767 120.400 -0.223 0.000 2.286 43 K HA -0.296 3.924 4.320 -0.167 0.000 0.203 43 K C 2.058 178.353 176.600 -0.508 0.000 1.045 43 K CA 2.579 58.698 56.287 -0.279 0.000 0.935 43 K CB -0.553 31.792 32.500 -0.260 0.000 0.737 43 K HN 0.366 8.498 8.250 -0.197 0.000 0.460 44 V N -0.840 118.693 119.914 -0.635 0.000 3.052 44 V HA -0.218 3.190 4.120 -1.185 0.000 0.254 44 V C 1.380 177.441 176.094 -0.055 0.000 1.100 44 V CA 2.223 64.129 62.300 -0.658 0.000 1.112 44 V CB -0.305 31.240 31.823 -0.464 0.000 0.738 44 V HN -0.858 6.871 8.190 -0.491 0.166 0.469 45 M N 0.281 119.854 119.600 -0.045 0.000 2.216 45 M HA -0.341 4.278 4.480 0.232 0.000 0.264 45 M C 2.230 178.563 176.300 0.055 0.000 1.080 45 M CA 3.625 58.975 55.300 0.082 0.000 1.153 45 M CB 0.118 32.725 32.600 0.013 0.000 1.356 45 M HN 0.426 8.383 8.290 -0.147 0.245 0.432 46 R N -0.598 119.901 120.500 -0.002 0.000 2.200 46 R HA -0.248 4.228 4.340 0.019 -0.124 0.234 46 R C 2.005 178.325 176.300 0.032 0.000 1.127 46 R CA 2.892 58.998 56.100 0.010 0.000 0.989 46 R CB -0.158 30.134 30.300 -0.014 0.000 0.869 46 R HN -0.337 7.906 8.270 -0.045 0.000 0.459 47 M N -2.998 116.629 119.600 0.045 0.000 2.419 47 M HA -0.031 4.496 4.480 0.077 0.000 0.264 47 M C 0.552 176.904 176.300 0.088 0.000 1.082 47 M CA 2.524 57.878 55.300 0.090 0.000 1.119 47 M CB -0.071 32.631 32.600 0.170 0.000 1.398 47 M HN -0.402 7.855 8.290 0.014 0.041 0.453 48 L N -1.846 119.434 121.223 0.096 0.000 2.492 48 L HA 0.124 4.483 4.340 0.031 0.000 0.223 48 L C 0.688 177.586 176.870 0.047 0.000 1.132 48 L CA -0.097 54.784 54.840 0.068 0.000 0.850 48 L CB 0.284 42.422 42.059 0.131 0.000 0.966 48 L HN -0.326 7.808 8.230 0.109 0.161 0.454 49 G N -3.269 105.561 108.800 0.051 0.000 2.247 49 G HA2 -0.235 3.743 3.960 0.031 0.000 0.111 49 G HA3 -0.235 3.744 3.960 0.032 0.000 0.111 49 G C -1.359 173.566 174.900 0.042 0.000 1.045 49 G CA -0.660 44.463 45.100 0.038 0.000 0.715 49 G HN -0.628 7.531 8.290 0.056 0.165 0.485 50 Q N -1.269 118.558 119.800 0.044 0.000 2.882 50 Q HA 0.301 4.662 4.340 0.035 0.000 0.315 50 Q C -1.381 174.633 176.000 0.023 0.000 1.004 50 Q CA -1.421 54.405 55.803 0.038 0.000 0.777 50 Q CB 3.717 32.488 28.738 0.054 0.000 1.506 50 Q HN -0.823 7.474 8.270 0.045 0.000 0.489 51 N N -1.691 117.018 118.700 0.015 0.000 2.776 51 N HA 0.232 4.972 4.740 0.001 0.000 0.215 51 N C -2.032 173.478 175.510 0.000 0.000 1.347 51 N CA -0.286 52.767 53.050 0.005 0.000 1.323 51 N CB 0.658 39.149 38.487 0.007 0.000 1.547 51 N HN 0.417 8.807 8.380 0.018 0.000 0.582 52 P HA 0.196 4.614 4.420 -0.004 0.000 0.312 52 P C -1.100 176.191 177.300 -0.014 0.000 1.307 52 P CA -0.369 62.727 63.100 -0.008 0.000 0.738 52 P CB 0.777 32.470 31.700 -0.012 0.000 1.422 53 T N -5.402 109.141 114.554 -0.018 0.000 2.926 53 T HA 0.308 4.647 4.350 -0.019 0.000 0.289 53 T C -0.725 173.958 174.700 -0.027 0.000 1.054 53 T CA -3.305 58.783 62.100 -0.020 0.000 1.015 53 T CB 0.129 68.988 68.868 -0.015 0.000 1.167 53 T HN -0.296 7.934 8.240 -0.018 0.000 0.526 54 P HA 0.027 4.424 4.420 -0.039 0.000 0.229 54 P C 1.137 178.419 177.300 -0.029 0.000 1.160 54 P CA 1.638 64.719 63.100 -0.032 0.000 0.777 54 P CB 0.544 32.227 31.700 -0.028 0.000 0.814 55 E N -0.716 119.469 120.200 -0.024 0.000 2.042 55 E HA -0.160 4.177 4.350 -0.022 0.000 0.189 55 E C 1.688 178.274 176.600 -0.024 0.000 0.974 55 E CA 2.882 59.269 56.400 -0.022 0.000 0.806 55 E CB -0.321 29.369 29.700 -0.017 0.000 0.769 55 E HN 0.384 8.692 8.360 -0.021 0.040 0.451 56 E N 0.554 120.740 120.200 -0.023 0.000 2.265 56 E HA -0.261 4.231 4.350 -0.022 -0.155 0.196 56 E C 2.303 178.883 176.600 -0.034 0.000 0.996 56 E CA 2.449 58.834 56.400 -0.024 0.000 0.832 56 E CB -0.063 29.625 29.700 -0.020 0.000 0.756 56 E HN -0.532 7.816 8.360 -0.020 0.000 0.491 57 L N -0.206 120.994 121.223 -0.039 0.000 1.970 57 L HA -0.415 3.890 4.340 -0.058 0.000 0.212 57 L C 1.362 178.198 176.870 -0.055 0.000 1.071 57 L CA 4.154 58.962 54.840 -0.053 0.000 0.751 57 L CB -0.256 41.768 42.059 -0.058 0.000 0.889 57 L HN -0.679 7.490 8.230 -0.035 0.040 0.432 58 Q N -1.955 117.817 119.800 -0.047 0.000 2.061 58 Q HA -0.445 3.866 4.340 -0.049 0.000 0.204 58 Q C 2.423 178.398 176.000 -0.041 0.000 0.984 58 Q CA 3.135 58.912 55.803 -0.043 0.000 0.846 58 Q CB -0.767 27.951 28.738 -0.034 0.000 0.902 58 Q HN -0.085 8.159 8.270 -0.042 0.000 0.421 59 E N -0.267 119.912 120.200 -0.035 0.000 2.110 59 E HA -0.382 3.951 4.350 -0.028 0.000 0.193 59 E C 2.685 179.261 176.600 -0.040 0.000 0.988 59 E CA 2.850 59.231 56.400 -0.031 0.000 0.804 59 E CB -0.270 29.416 29.700 -0.024 0.000 0.745 59 E HN -0.755 7.586 8.360 -0.032 0.000 0.458 60 M N -0.586 118.986 119.600 -0.047 0.000 2.115 60 M HA -0.444 4.003 4.480 -0.055 0.000 0.258 60 M C 2.423 178.677 176.300 -0.077 0.000 1.071 60 M CA 4.566 59.830 55.300 -0.060 0.000 1.100 60 M CB 0.027 32.589 32.600 -0.064 0.000 1.292 60 M HN 0.110 8.175 8.290 -0.044 0.199 0.415 61 I N -0.968 119.554 120.570 -0.080 0.000 2.179 61 I HA -0.603 3.505 4.170 -0.104 0.000 0.242 61 I C 1.420 177.499 176.117 -0.064 0.000 1.088 61 I CA 5.074 66.323 61.300 -0.085 0.000 1.357 61 I CB -0.249 37.702 38.000 -0.082 0.000 1.051 61 I HN -0.439 7.725 8.210 -0.076 0.000 0.409 62 D N -0.556 119.815 120.400 -0.049 0.000 2.239 62 D HA -0.411 4.210 4.640 -0.031 0.000 0.202 62 D C 1.232 177.514 176.300 -0.031 0.000 0.993 62 D CA 3.401 57.380 54.000 -0.035 0.000 0.874 62 D CB -0.284 40.499 40.800 -0.029 0.000 0.922 62 D HN -0.135 8.205 8.370 -0.050 0.000 0.464 63 E N -2.487 117.690 120.200 -0.039 0.000 2.060 63 E HA -0.123 4.220 4.350 -0.013 0.000 0.189 63 E C 1.592 178.171 176.600 -0.034 0.000 0.974 63 E CA 2.172 58.555 56.400 -0.029 0.000 0.808 63 E CB 0.678 30.358 29.700 -0.034 0.000 0.768 63 E HN -0.395 7.783 8.360 -0.049 0.153 0.453 64 V N -5.861 114.005 119.914 -0.080 0.000 2.535 64 V HA 0.024 4.103 4.120 -0.068 0.000 0.246 64 V C 0.115 176.177 176.094 -0.053 0.000 1.045 64 V CA 0.207 62.444 62.300 -0.105 0.000 1.058 64 V CB -0.035 31.649 31.823 -0.231 0.000 0.689 64 V HN -0.862 7.203 8.190 -0.096 0.067 0.461 65 D N 1.353 121.720 120.400 -0.055 0.000 2.378 65 D HA -0.192 4.426 4.640 -0.036 0.000 0.238 65 D C -0.123 176.166 176.300 -0.017 0.000 1.180 65 D CA 1.496 55.474 54.000 -0.036 0.000 0.895 65 D CB 0.947 41.724 40.800 -0.039 0.000 1.192 65 D HN 0.008 8.208 8.370 -0.067 0.130 0.438 66 E N 1.170 121.363 120.200 -0.011 0.000 2.846 66 E HA 0.088 4.436 4.350 -0.003 0.000 0.211 66 E C -1.101 175.496 176.600 -0.005 0.000 0.975 66 E CA -0.218 56.180 56.400 -0.004 0.000 1.211 66 E CB 0.403 30.105 29.700 0.002 0.000 1.052 66 E HN 0.305 8.656 8.360 -0.014 0.000 0.487 67 D N -0.794 119.601 120.400 -0.008 0.000 2.479 67 D HA 0.016 4.653 4.640 -0.005 0.000 0.221 67 D C 0.390 176.686 176.300 -0.007 0.000 1.104 67 D CA 0.391 54.387 54.000 -0.006 0.000 0.849 67 D CB 0.356 41.152 40.800 -0.006 0.000 1.072 67 D HN -0.292 8.331 8.370 -0.012 -0.260 0.502 68 G N -0.527 108.267 108.800 -0.010 0.000 2.291 68 G HA2 -0.384 3.568 3.960 -0.014 0.000 0.271 68 G HA3 -0.384 3.571 3.960 -0.009 0.000 0.271 68 G C 0.042 174.935 174.900 -0.011 0.000 1.099 68 G CA 0.240 45.333 45.100 -0.011 0.000 0.919 68 G HN -0.310 7.973 8.290 -0.013 0.000 0.496 69 S N 0.167 115.860 115.700 -0.013 0.000 2.575 69 S HA 0.193 4.658 4.470 -0.009 0.000 0.230 69 S C 0.849 175.438 174.600 -0.017 0.000 1.062 69 S CA -1.326 56.867 58.200 -0.011 0.000 0.913 69 S CB 1.348 64.545 63.200 -0.006 0.000 0.837 69 S HN 0.057 8.718 8.310 -0.016 -0.360 0.487 70 G N 2.695 111.480 108.800 -0.025 0.000 2.148 70 G HA2 -0.300 3.633 3.960 -0.044 0.000 0.254 70 G HA3 -0.300 3.639 3.960 -0.035 0.000 0.254 70 G C -1.208 173.668 174.900 -0.040 0.000 0.981 70 G CA 0.505 45.583 45.100 -0.036 0.000 0.670 70 G HN -0.046 8.460 8.290 -0.025 -0.230 0.528 71 T N -1.720 112.818 114.554 -0.026 0.000 2.928 71 T HA 0.290 4.627 4.350 -0.022 0.000 0.284 71 T C -0.896 173.792 174.700 -0.020 0.000 1.008 71 T CA -1.500 60.591 62.100 -0.015 0.000 1.057 71 T CB 1.617 70.491 68.868 0.010 0.000 1.018 71 T HN -0.670 7.503 8.240 -0.020 0.055 0.493 72 V N 3.358 123.267 119.914 -0.009 0.000 2.443 72 V HA 0.217 4.471 4.120 -0.015 -0.142 0.272 72 V C -0.654 175.517 176.094 0.128 0.000 1.002 72 V CA -2.398 59.896 62.300 -0.011 0.000 0.840 72 V CB 1.629 33.360 31.823 -0.152 0.000 1.042 72 V HN 0.120 8.216 8.190 0.006 0.098 0.446 73 D N 5.915 126.407 120.400 0.154 0.000 2.403 73 D HA -0.037 4.925 4.640 0.536 0.000 0.278 73 D C -0.226 176.159 176.300 0.141 0.000 1.230 73 D CA -1.145 53.009 54.000 0.257 0.000 1.062 73 D CB 0.573 41.474 40.800 0.169 0.000 1.119 73 D HN -0.080 8.341 8.370 0.085 0.000 0.557 74 F N 0.336 120.116 119.950 -0.284 0.000 2.591 74 F HA -0.138 4.195 4.527 -0.323 0.000 0.378 74 F C -1.816 173.898 175.800 -0.143 0.000 1.181 74 F CA -0.441 57.359 58.000 -0.334 0.000 1.340 74 F CB -1.624 37.088 39.000 -0.481 0.000 1.749 74 F HN 0.342 8.606 8.300 -0.061 0.000 0.662 75 D N 2.481 122.773 120.400 -0.180 0.000 2.167 75 D HA -0.029 4.330 4.640 -0.468 0.000 0.191 75 D C 0.577 176.805 176.300 -0.121 0.000 1.452 75 D CA 1.465 55.294 54.000 -0.285 0.000 1.235 75 D CB 1.186 41.840 40.800 -0.243 0.000 2.541 75 D HN 0.434 8.748 8.370 0.023 0.069 0.275 76 E N 1.041 121.208 120.200 -0.054 0.000 2.338 76 E HA -0.213 4.090 4.350 -0.078 0.000 0.197 76 E C 2.097 178.694 176.600 -0.005 0.000 1.007 76 E CA 2.586 58.955 56.400 -0.052 0.000 0.849 76 E CB 0.140 29.808 29.700 -0.054 0.000 0.774 76 E HN -0.703 7.813 8.360 -0.038 -0.179 0.506 77 F N 1.380 121.251 119.950 -0.131 0.000 2.098 77 F HA -0.372 4.088 4.527 -0.111 0.000 0.294 77 F C 1.121 176.698 175.800 -0.372 0.000 1.107 77 F CA 2.952 60.850 58.000 -0.170 0.000 1.234 77 F CB -0.071 38.883 39.000 -0.077 0.000 1.002 77 F HN -0.894 7.458 8.300 0.166 0.047 0.472 78 L N -3.730 117.371 121.223 -0.203 0.000 2.362 78 L HA -0.238 3.593 4.340 -0.849 0.000 0.219 78 L C 1.602 178.367 176.870 -0.175 0.000 1.134 78 L CA 2.578 57.162 54.840 -0.426 0.000 0.807 78 L CB -0.683 41.190 42.059 -0.310 0.000 0.927 78 L HN -0.130 8.039 8.230 -0.102 0.000 0.447 79 V N -0.818 119.030 119.914 -0.111 0.000 2.426 79 V HA -0.294 3.818 4.120 -0.013 0.000 0.242 79 V C 1.379 177.346 176.094 -0.212 0.000 1.036 79 V CA 3.584 65.820 62.300 -0.108 0.000 1.044 79 V CB 0.407 32.165 31.823 -0.108 0.000 0.688 79 V HN -0.632 7.349 8.190 -0.097 0.151 0.462 80 M N -0.769 118.729 119.600 -0.169 0.000 2.279 80 M HA -0.307 4.012 4.480 -0.267 0.000 0.264 80 M C 1.677 177.939 176.300 -0.063 0.000 1.062 80 M CA 3.117 58.319 55.300 -0.163 0.000 1.099 80 M CB -0.472 32.057 32.600 -0.117 0.000 1.394 80 M HN 0.236 8.335 8.290 -0.117 0.121 0.426 81 M N -0.504 119.103 119.600 0.012 0.000 2.419 81 M HA -0.043 4.510 4.480 0.122 0.000 0.264 81 M C 1.292 177.636 176.300 0.073 0.000 1.082 81 M CA 2.098 57.455 55.300 0.096 0.000 1.119 81 M CB -0.383 32.313 32.600 0.160 0.000 1.398 81 M HN -0.331 7.936 8.290 -0.000 0.023 0.453 82 V N 1.530 121.462 119.914 0.030 0.000 2.453 82 V HA -0.419 3.761 4.120 0.101 0.000 0.247 82 V C 2.077 178.227 176.094 0.094 0.000 1.048 82 V CA 4.428 66.779 62.300 0.084 0.000 1.049 82 V CB -0.428 31.470 31.823 0.125 0.000 0.672 82 V HN -0.547 7.475 8.190 -0.022 0.155 0.457 83 R N -0.632 119.884 120.500 0.026 0.000 2.115 83 R HA -0.245 4.175 4.340 0.133 0.000 0.226 83 R C 2.280 178.605 176.300 0.042 0.000 1.100 83 R CA 3.479 59.605 56.100 0.043 0.000 0.980 83 R CB -0.152 30.095 30.300 -0.090 0.000 0.875 83 R HN -0.622 7.607 8.270 -0.067 0.000 0.445 84 S N -0.929 114.791 115.700 0.033 0.000 2.500 84 S HA -0.203 4.287 4.470 0.032 0.000 0.239 84 S C 1.208 175.842 174.600 0.057 0.000 0.989 84 S CA 2.972 61.199 58.200 0.044 0.000 0.951 84 S CB -0.588 62.647 63.200 0.057 0.000 0.759 84 S HN -0.512 7.709 8.310 0.023 0.102 0.523 85 M N 0.363 120.003 119.600 0.068 0.000 2.319 85 M HA -0.163 4.356 4.480 0.064 0.000 0.265 85 M C 0.903 177.236 176.300 0.055 0.000 1.068 85 M CA 2.960 58.300 55.300 0.066 0.000 1.118 85 M CB 0.322 32.969 32.600 0.077 0.000 1.395 85 M HN -0.723 7.422 8.290 0.073 0.189 0.435 86 K N -4.947 115.488 120.400 0.057 0.000 2.374 86 K HA 0.068 4.413 4.320 0.042 0.000 0.202 86 K C 0.826 177.451 176.600 0.041 0.000 1.040 86 K CA 0.989 57.305 56.287 0.048 0.000 1.085 86 K CB 0.107 32.641 32.500 0.056 0.000 0.873 86 K HN -0.497 7.668 8.250 0.065 0.124 0.539 87 D N -0.025 120.399 120.400 0.040 0.000 2.317 87 D HA -0.057 4.601 4.640 0.030 0.000 0.211 87 D C 0.247 176.563 176.300 0.026 0.000 0.966 87 D CA 2.070 56.088 54.000 0.030 0.000 0.876 87 D CB 0.229 41.044 40.800 0.026 0.000 0.927 87 D HN -0.332 7.902 8.370 0.044 0.162 0.519 88 D N -2.688 117.728 120.400 0.028 0.000 2.470 88 D HA 0.056 4.708 4.640 0.020 0.000 0.238 88 D C 0.627 176.941 176.300 0.023 0.000 1.054 88 D CA 0.199 54.213 54.000 0.024 0.000 0.896 88 D CB 0.851 41.667 40.800 0.026 0.000 1.118 88 D HN -0.338 8.014 8.370 0.033 0.038 0.497 89 S N 0.000 115.716 115.700 0.026 0.000 2.498 89 S HA 0.000 4.483 4.470 0.022 0.000 0.327 89 S CA 0.000 58.214 58.200 0.024 0.000 1.107 89 S CB 0.000 63.216 63.200 0.027 0.000 0.593 89 S HN 0.000 8.328 8.310 0.030 0.000 0.517