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 1fkr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.743 3.960 -0.361 0.000 0.244 1 G C 0.000 174.555 174.900 -0.575 0.000 0.946 1 G CA 0.000 44.729 45.100 -0.618 0.000 0.502 2 V N 0.291 119.840 119.914 -0.609 0.000 2.815 2 V HA 0.950 5.144 4.120 -0.208 -0.199 0.314 2 V C -2.055 173.945 176.094 -0.158 0.000 1.064 2 V CA -2.839 59.286 62.300 -0.292 0.000 0.952 2 V CB 3.306 35.006 31.823 -0.205 0.000 1.020 2 V HN -0.184 7.579 8.190 -0.713 0.000 0.439 3 Q N 5.869 125.618 119.800 -0.084 0.000 2.387 3 Q HA 0.324 4.632 4.340 -0.053 0.000 0.273 3 Q C -2.189 173.797 176.000 -0.024 0.000 1.089 3 Q CA -1.696 54.077 55.803 -0.049 0.000 0.824 3 Q CB 3.933 32.648 28.738 -0.038 0.000 1.367 3 Q HN 0.176 8.407 8.270 -0.065 0.000 0.443 4 V N 3.388 123.292 119.914 -0.016 0.000 2.376 4 V HA 0.150 4.266 4.120 -0.006 0.000 0.287 4 V C -1.624 174.470 176.094 0.001 0.000 1.015 4 V CA -0.560 61.737 62.300 -0.006 0.000 0.834 4 V CB 0.780 32.601 31.823 -0.003 0.000 1.001 4 V HN 0.254 8.434 8.190 -0.018 0.000 0.428 5 E N 9.356 129.560 120.200 0.006 0.000 2.173 5 E HA 0.256 4.611 4.350 0.008 0.000 0.249 5 E C -1.055 175.553 176.600 0.013 0.000 0.923 5 E CA -2.052 54.354 56.400 0.010 0.000 0.754 5 E CB 0.814 30.521 29.700 0.012 0.000 1.177 5 E HN 0.281 8.646 8.360 0.008 0.000 0.430 6 T N 6.685 121.247 114.554 0.014 0.000 2.900 6 T HA -0.195 4.163 4.350 0.015 0.000 0.307 6 T C -0.429 174.280 174.700 0.015 0.000 1.065 6 T CA 2.479 64.589 62.100 0.015 0.000 1.105 6 T CB 0.692 69.571 68.868 0.019 0.000 0.979 6 T HN 0.389 8.637 8.240 0.013 0.000 0.544 7 I N 4.216 124.795 120.570 0.015 0.000 3.739 7 I HA 0.121 4.300 4.170 0.014 0.000 0.272 7 I C -0.025 176.100 176.117 0.013 0.000 1.167 7 I CA 0.999 62.308 61.300 0.015 0.000 1.386 7 I CB 1.982 39.992 38.000 0.017 0.000 1.490 7 I HN 0.325 8.544 8.210 0.015 0.000 0.452 8 S N 0.058 115.766 115.700 0.013 0.000 2.269 8 S HA 0.468 4.943 4.470 0.009 0.000 0.194 8 S C -1.975 172.629 174.600 0.006 0.000 1.547 8 S CA -3.423 54.783 58.200 0.010 0.000 1.186 8 S CB 0.477 63.684 63.200 0.011 0.000 1.069 8 S HN -0.628 7.690 8.310 0.014 0.000 0.473 9 P HA -0.254 4.350 4.420 0.010 -0.178 0.274 9 P C -0.035 177.258 177.300 -0.012 0.000 1.224 9 P CA 0.329 63.431 63.100 0.004 0.000 0.803 9 P CB 0.560 32.266 31.700 0.010 0.000 0.876 10 G N -1.652 107.131 108.800 -0.028 0.000 3.016 10 G HA2 0.296 4.333 3.960 -0.050 0.000 0.270 10 G HA3 0.296 4.200 3.960 -0.093 0.000 0.270 10 G C -0.931 173.925 174.900 -0.072 0.000 1.352 10 G CA -1.824 43.239 45.100 -0.063 0.000 1.060 10 G HN -0.509 7.883 8.290 -0.018 -0.113 0.538 11 D N -0.374 119.966 120.400 -0.101 0.000 2.160 11 D HA -0.306 4.301 4.640 -0.055 0.000 0.189 11 D C 1.305 177.562 176.300 -0.072 0.000 1.003 11 D CA 1.970 55.919 54.000 -0.086 0.000 0.846 11 D CB -0.047 40.687 40.800 -0.110 0.000 0.949 11 D HN -0.063 8.237 8.370 -0.117 0.000 0.446 12 G N -1.323 107.397 108.800 -0.132 0.000 2.141 12 G HA2 -0.255 3.712 3.960 0.012 0.000 0.164 12 G HA3 -0.255 3.732 3.960 0.044 0.000 0.164 12 G C -0.372 174.547 174.900 0.032 0.000 1.009 12 G CA -0.059 45.031 45.100 -0.017 0.000 0.677 12 G HN 0.342 8.482 8.290 -0.249 0.000 0.508 13 R N -2.361 118.043 120.500 -0.161 0.000 2.444 13 R HA 0.334 4.774 4.340 0.167 0.000 0.201 13 R C -0.224 175.991 176.300 -0.142 0.000 0.861 13 R CA 0.172 56.258 56.100 -0.023 0.000 1.034 13 R CB 2.451 32.734 30.300 -0.028 0.000 1.347 13 R HN 0.260 8.648 8.270 -0.309 -0.303 0.659 14 T N 3.097 117.351 114.554 -0.500 0.000 2.823 14 T HA 0.280 4.573 4.350 -0.095 0.000 0.279 14 T C -1.735 172.419 174.700 -0.911 0.000 0.998 14 T CA 0.033 61.880 62.100 -0.422 0.000 0.994 14 T CB 1.624 70.358 68.868 -0.224 0.000 0.960 14 T HN 0.156 8.448 8.240 -0.513 -0.360 0.448 15 F N 3.928 123.870 119.950 -0.015 0.000 2.664 15 F HA 0.401 4.918 4.527 -0.017 0.000 0.329 15 F C -2.119 173.665 175.800 -0.027 0.000 1.090 15 F CA -2.911 55.079 58.000 -0.017 0.000 0.978 15 F CB 1.490 40.484 39.000 -0.011 0.000 1.378 15 F HN 0.061 8.475 8.300 0.190 0.000 0.495 16 P HA -0.014 4.409 4.420 0.004 0.000 0.267 16 P C -1.478 175.864 177.300 0.070 0.000 1.205 16 P CA -0.056 63.075 63.100 0.050 0.000 0.765 16 P CB 0.280 31.980 31.700 0.001 0.000 0.828 17 K N 1.915 122.334 120.400 0.032 0.000 2.313 17 K HA 0.165 4.510 4.320 0.041 0.000 0.235 17 K C -0.651 175.954 176.600 0.008 0.000 1.035 17 K CA -2.047 54.258 56.287 0.030 0.000 0.868 17 K CB 2.333 34.853 32.500 0.033 0.000 1.232 17 K HN -0.056 8.197 8.250 0.005 0.000 0.459 18 R N 0.142 120.648 120.500 0.010 0.000 2.387 18 R HA -0.308 4.036 4.340 0.007 0.000 0.321 18 R C 0.656 176.956 176.300 -0.000 0.000 1.174 18 R CA 1.323 57.426 56.100 0.006 0.000 1.002 18 R CB -1.115 29.189 30.300 0.007 0.000 1.028 18 R HN 0.451 8.729 8.270 0.013 0.000 0.482 19 G N 3.912 112.707 108.800 -0.007 0.000 2.155 19 G HA2 -0.239 3.715 3.960 -0.010 0.000 0.130 19 G HA3 -0.239 3.716 3.960 -0.008 0.000 0.130 19 G C -0.974 173.911 174.900 -0.024 0.000 1.027 19 G CA -0.504 44.589 45.100 -0.012 0.000 0.705 19 G HN 0.304 8.588 8.290 -0.010 0.000 0.496 20 Q N -1.121 118.656 119.800 -0.039 0.000 2.418 20 Q HA 0.340 4.649 4.340 -0.051 0.000 0.276 20 Q C -1.793 174.143 176.000 -0.106 0.000 1.081 20 Q CA -2.019 53.747 55.803 -0.061 0.000 0.864 20 Q CB 3.041 31.744 28.738 -0.058 0.000 1.384 20 Q HN -0.392 7.857 8.270 -0.036 0.000 0.467 21 T N 3.052 117.531 114.554 -0.126 0.000 2.864 21 T HA 0.396 4.756 4.350 -0.239 -0.154 0.299 21 T C -0.432 174.130 174.700 -0.230 0.000 1.011 21 T CA -0.277 61.713 62.100 -0.184 0.000 0.975 21 T CB 0.972 69.771 68.868 -0.115 0.000 0.962 21 T HN 0.312 8.493 8.240 -0.098 0.000 0.448 22 C N 7.685 126.730 119.300 -0.425 0.000 2.676 22 C HA 0.014 4.462 4.460 -0.204 -0.110 0.416 22 C C -0.866 174.039 174.990 -0.142 0.000 1.299 22 C CA 0.596 59.409 59.018 -0.341 0.000 2.048 22 C CB 0.461 27.828 27.740 -0.622 0.000 2.713 22 C HN 0.957 8.791 8.230 -0.660 0.000 0.624 23 V N 4.569 124.471 119.914 -0.019 0.000 2.340 23 V HA 0.247 4.543 4.120 0.096 -0.119 0.277 23 V C -1.493 174.693 176.094 0.153 0.000 1.017 23 V CA -0.354 61.988 62.300 0.071 0.000 0.820 23 V CB 0.531 32.372 31.823 0.031 0.000 1.028 23 V HN 0.310 8.481 8.190 -0.032 0.000 0.436 24 V N 2.611 122.705 119.914 0.301 0.000 2.864 24 V HA 0.963 5.395 4.120 0.237 -0.170 0.314 24 V C -2.410 173.975 176.094 0.485 0.000 1.073 24 V CA -3.554 58.957 62.300 0.351 0.000 0.956 24 V CB 3.711 35.748 31.823 0.357 0.000 1.023 24 V HN 0.350 8.769 8.190 0.382 0.000 0.435 25 H N 4.878 124.123 119.070 0.291 0.000 2.823 25 H HA 0.427 5.113 4.556 0.217 0.000 0.332 25 H C -2.023 173.456 175.328 0.251 0.000 0.980 25 H CA -1.494 54.686 56.048 0.220 0.000 1.286 25 H CB 2.299 32.124 29.762 0.106 0.000 1.541 25 H HN -0.194 8.283 8.280 0.327 0.000 0.521 26 Y N 2.423 122.575 120.300 -0.247 0.000 2.698 26 Y HA 0.972 5.549 4.550 -0.222 -0.160 0.332 26 Y C -2.206 173.547 175.900 -0.246 0.000 1.119 26 Y CA -3.224 54.763 58.100 -0.188 0.000 1.109 26 Y CB 2.506 41.058 38.460 0.153 0.000 1.308 26 Y HN -0.322 7.707 8.280 -0.418 0.000 0.499 27 T N 1.026 115.589 114.554 0.015 0.000 2.991 27 T HA 0.216 4.421 4.350 -0.242 0.000 0.303 27 T C -1.573 173.127 174.700 -0.001 0.000 1.015 27 T CA -0.317 61.722 62.100 -0.100 0.000 1.007 27 T CB 2.994 71.800 68.868 -0.102 0.000 1.034 27 T HN -0.200 8.183 8.240 0.239 0.000 0.446 28 G N 3.966 112.655 108.800 -0.185 0.000 2.335 28 G HA2 0.768 4.551 3.960 -0.547 0.000 0.316 28 G HA3 0.768 4.197 3.960 -1.069 -0.111 0.316 28 G C -2.714 172.129 174.900 -0.094 0.000 1.129 28 G CA -1.449 43.354 45.100 -0.495 0.000 0.899 28 G HN 0.237 8.319 8.290 -0.230 0.070 0.448 29 M N 4.279 123.966 119.600 0.146 0.000 2.755 29 M HA 0.749 5.525 4.480 0.224 -0.161 0.298 29 M C -2.163 174.223 176.300 0.144 0.000 1.251 29 M CA -1.234 54.174 55.300 0.181 0.000 0.817 29 M CB 4.725 37.364 32.600 0.065 0.000 1.760 29 M HN 0.570 8.897 8.290 0.061 0.000 0.473 30 L N -2.658 118.582 121.223 0.029 0.000 2.271 30 L HA 0.423 4.657 4.340 -0.176 0.000 0.265 30 L C 1.354 178.200 176.870 -0.039 0.000 1.013 30 L CA -1.352 53.428 54.840 -0.100 0.000 0.820 30 L CB 1.796 43.767 42.059 -0.146 0.000 1.352 30 L HN -0.287 7.976 8.230 0.055 0.000 0.443 31 E N 1.030 121.200 120.200 -0.049 0.000 2.170 31 E HA -0.341 4.002 4.350 -0.013 0.000 0.229 31 E C -0.201 176.393 176.600 -0.009 0.000 1.074 31 E CA 2.665 59.052 56.400 -0.022 0.000 0.930 31 E CB -0.065 29.621 29.700 -0.023 0.000 0.806 31 E HN 0.770 9.083 8.360 -0.078 0.000 0.478 32 D N -5.867 114.527 120.400 -0.011 0.000 3.484 32 D HA 0.041 4.683 4.640 0.003 0.000 0.315 32 D C -1.048 175.251 176.300 -0.001 0.000 1.516 32 D CA -0.134 53.865 54.000 -0.002 0.000 0.755 32 D CB -0.379 40.420 40.800 -0.001 0.000 1.306 32 D HN -0.198 8.161 8.370 -0.019 0.000 0.615 33 G N 0.053 108.852 108.800 -0.001 0.000 2.531 33 G HA2 -0.028 3.934 3.960 0.004 0.000 0.210 33 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.210 33 G C -0.898 174.012 174.900 0.017 0.000 1.547 33 G CA 0.618 45.720 45.100 0.004 0.000 0.740 33 G HN -0.138 8.150 8.290 -0.004 0.000 0.611 34 K N -1.813 118.605 120.400 0.030 0.000 2.491 34 K HA 0.225 4.568 4.320 0.038 0.000 0.275 34 K C -2.270 174.393 176.600 0.105 0.000 0.982 34 K CA -0.781 55.536 56.287 0.050 0.000 0.794 34 K CB 1.197 33.721 32.500 0.041 0.000 1.488 34 K HN -0.453 7.812 8.250 0.024 0.000 0.360 35 K N -1.723 118.732 120.400 0.092 0.000 2.172 35 K HA 0.201 4.824 4.320 0.187 -0.190 0.276 35 K C -0.567 176.128 176.600 0.158 0.000 1.013 35 K CA 0.083 56.435 56.287 0.108 0.000 0.913 35 K CB 0.799 33.294 32.500 -0.008 0.000 1.055 35 K HN -0.095 8.188 8.250 0.055 0.000 0.461 36 F N -1.872 118.039 119.950 -0.065 0.000 2.658 36 F HA 0.318 4.820 4.527 -0.041 0.000 0.293 36 F C -1.251 174.522 175.800 -0.044 0.000 0.986 36 F CA -0.650 57.320 58.000 -0.050 0.000 1.182 36 F CB 1.517 40.492 39.000 -0.042 0.000 0.965 36 F HN -0.335 8.063 8.300 0.165 0.000 0.659 37 D N 2.035 121.516 120.400 -1.531 0.000 2.404 37 D HA 0.278 4.614 4.640 -0.507 0.000 0.267 37 D C -1.681 174.314 176.300 -0.509 0.000 1.194 37 D CA -0.086 53.327 54.000 -0.978 0.000 0.910 37 D CB 0.051 40.135 40.800 -1.193 0.000 1.090 37 D HN -0.291 6.751 8.370 -2.212 0.000 0.511 38 S N 0.966 116.473 115.700 -0.321 0.000 2.681 38 S HA 0.559 4.826 4.470 -0.339 0.000 0.299 38 S C -0.467 173.911 174.600 -0.371 0.000 1.113 38 S CA -0.821 57.197 58.200 -0.304 0.000 1.013 38 S CB 2.451 65.529 63.200 -0.203 0.000 1.076 38 S HN 0.137 8.280 8.310 -0.278 0.000 0.534 39 S N 0.010 115.394 115.700 -0.526 0.000 2.384 39 S HA 0.221 4.554 4.470 -0.229 0.000 0.227 39 S C -0.503 174.050 174.600 -0.079 0.000 1.257 39 S CA -0.677 57.293 58.200 -0.383 0.000 1.249 39 S CB 0.452 63.219 63.200 -0.722 0.000 1.018 39 S HN 0.204 8.193 8.310 -0.534 0.000 0.478 40 R N 3.956 124.422 120.500 -0.056 0.000 4.678 40 R HA -0.327 4.025 4.340 0.019 0.000 0.142 40 R C 0.309 176.625 176.300 0.027 0.000 0.384 40 R CA 0.311 56.413 56.100 0.003 0.000 0.895 40 R CB -1.545 28.747 30.300 -0.015 0.000 1.017 40 R HN 0.251 8.396 8.270 -0.102 0.064 0.326 41 D N 4.908 125.345 120.400 0.063 0.000 3.000 41 D HA -0.577 4.068 4.640 -0.020 -0.018 0.196 41 D C 1.303 177.585 176.300 -0.030 0.000 1.110 41 D CA 3.674 57.651 54.000 -0.038 0.000 0.873 41 D CB 0.157 40.827 40.800 -0.217 0.000 0.948 41 D HN 0.459 8.903 8.370 0.163 0.024 0.496 42 R N -2.374 118.111 120.500 -0.025 0.000 2.323 42 R HA -0.346 3.979 4.340 -0.024 0.000 0.259 42 R C 1.548 177.845 176.300 -0.006 0.000 1.104 42 R CA 2.439 58.529 56.100 -0.016 0.000 0.961 42 R CB -0.208 30.087 30.300 -0.008 0.000 0.929 42 R HN 0.128 8.382 8.270 -0.023 0.003 0.457 43 N N -0.712 117.992 118.700 0.006 0.000 3.025 43 N HA 0.075 4.822 4.740 0.011 0.000 0.315 43 N C -1.485 174.044 175.510 0.032 0.000 1.511 43 N CA -0.615 52.445 53.050 0.017 0.000 1.097 43 N CB -0.564 37.937 38.487 0.022 0.000 1.395 43 N HN -0.423 7.937 8.380 0.009 0.026 0.511 44 K N 0.452 120.865 120.400 0.021 0.000 7.323 44 K HA -0.324 4.006 4.320 0.016 0.000 0.689 44 K C -2.547 174.103 176.600 0.083 0.000 2.565 44 K CA 0.154 56.462 56.287 0.036 0.000 1.883 44 K CB 0.322 32.845 32.500 0.038 0.000 1.982 44 K HN -0.126 8.060 8.250 0.004 0.067 0.295 45 P HA -0.210 4.361 4.420 0.252 0.000 0.283 45 P C -0.841 176.654 177.300 0.325 0.000 1.388 45 P CA 0.480 63.719 63.100 0.232 0.000 0.977 45 P CB 0.549 32.401 31.700 0.253 0.000 1.287 46 F N -0.389 119.727 119.950 0.277 0.000 2.480 46 F HA 0.232 4.915 4.527 0.261 0.000 0.329 46 F C -1.822 174.195 175.800 0.362 0.000 1.091 46 F CA -1.062 57.148 58.000 0.350 0.000 0.972 46 F CB 3.503 42.852 39.000 0.582 0.000 1.150 46 F HN -0.200 8.445 8.300 0.575 0.000 0.467 47 K N 5.145 125.281 120.400 -0.439 0.000 2.541 47 K HA 0.656 5.175 4.320 0.025 -0.184 0.250 47 K C -1.413 175.026 176.600 -0.268 0.000 0.950 47 K CA -1.352 54.820 56.287 -0.193 0.000 0.805 47 K CB 2.270 34.701 32.500 -0.116 0.000 1.166 47 K HN -0.001 7.695 8.250 -0.924 0.000 0.430 48 F N -0.035 119.802 119.950 -0.189 0.000 2.706 48 F HA 0.351 4.786 4.527 -0.153 0.000 0.328 48 F C -2.365 173.443 175.800 0.013 0.000 1.123 48 F CA -2.468 55.479 58.000 -0.089 0.000 0.978 48 F CB 2.915 41.962 39.000 0.079 0.000 1.404 48 F HN 0.138 8.422 8.300 -0.027 0.000 0.497 49 M N 0.151 119.770 119.600 0.033 0.000 2.662 49 M HA 0.406 4.883 4.480 -0.248 -0.145 0.310 49 M C -1.671 174.686 176.300 0.095 0.000 1.204 49 M CA -1.031 54.221 55.300 -0.080 0.000 0.891 49 M CB 3.573 36.167 32.600 -0.009 0.000 1.732 49 M HN -0.023 8.451 8.290 0.307 0.000 0.467 50 L N 3.113 124.346 121.223 0.017 0.000 2.265 50 L HA 0.100 4.574 4.340 0.224 0.000 0.288 50 L C -0.151 176.768 176.870 0.081 0.000 1.058 50 L CA -0.392 54.511 54.840 0.104 0.000 0.809 50 L CB 0.380 42.469 42.059 0.050 0.000 1.179 50 L HN 0.166 8.360 8.230 -0.060 0.000 0.429 51 G N 6.692 115.551 108.800 0.098 0.000 2.148 51 G HA2 -0.272 3.718 3.960 0.051 0.000 0.203 51 G HA3 -0.272 3.714 3.960 0.043 0.000 0.203 51 G C -0.454 174.479 174.900 0.055 0.000 0.993 51 G CA -0.022 45.113 45.100 0.059 0.000 0.661 51 G HN 0.402 8.774 8.290 0.137 0.000 0.518 52 K N 1.214 121.661 120.400 0.078 0.000 3.202 52 K HA 0.246 4.593 4.320 0.045 0.000 0.206 52 K C -0.521 176.119 176.600 0.066 0.000 1.142 52 K CA -1.208 55.118 56.287 0.064 0.000 0.979 52 K CB 0.262 32.802 32.500 0.067 0.000 0.863 52 K HN -0.443 7.875 8.250 0.115 0.000 0.479 53 Q N -1.854 117.977 119.800 0.051 0.000 2.299 53 Q HA -0.280 4.072 4.340 0.020 0.000 0.372 53 Q C -0.248 175.768 176.000 0.027 0.000 1.233 53 Q CA 1.391 57.211 55.803 0.027 0.000 1.223 53 Q CB -2.294 26.448 28.738 0.008 0.000 1.452 53 Q HN 0.153 8.388 8.270 0.048 0.064 0.317 54 E N -1.910 118.319 120.200 0.048 0.000 2.340 54 E HA 0.002 4.376 4.350 0.041 0.000 0.198 54 E C -0.602 175.985 176.600 -0.021 0.000 0.961 54 E CA 0.530 56.959 56.400 0.048 0.000 0.905 54 E CB 0.783 30.548 29.700 0.109 0.000 0.884 54 E HN 0.479 8.876 8.360 0.080 0.011 0.491 55 V N -5.776 114.077 119.914 -0.101 0.000 2.881 55 V HA 0.348 4.240 4.120 -0.380 0.000 0.316 55 V C -0.311 175.601 176.094 -0.304 0.000 1.070 55 V CA -1.703 60.392 62.300 -0.342 0.000 0.976 55 V CB 1.700 33.135 31.823 -0.647 0.000 1.038 55 V HN -0.642 7.528 8.190 -0.033 0.000 0.446 56 I N -2.999 117.304 120.570 -0.445 0.000 3.624 56 I HA -0.206 3.797 4.170 -0.278 0.000 0.226 56 I C 0.165 176.149 176.117 -0.222 0.000 1.359 56 I CA 0.948 62.027 61.300 -0.369 0.000 1.076 56 I CB 0.336 37.982 38.000 -0.590 0.000 1.508 56 I HN -0.060 7.775 8.210 -0.624 0.000 0.814 57 R N 1.515 121.916 120.500 -0.165 0.000 2.052 57 R HA -0.062 4.222 4.340 -0.093 0.000 0.224 57 R C 2.591 178.937 176.300 0.077 0.000 1.149 57 R CA 1.761 57.798 56.100 -0.104 0.000 0.962 57 R CB 0.021 30.108 30.300 -0.355 0.000 0.856 57 R HN -0.316 7.844 8.270 -0.185 0.000 0.433 58 G N -1.948 106.965 108.800 0.187 0.000 2.745 58 G HA2 -0.391 3.740 3.960 0.286 0.000 0.225 58 G HA3 -0.391 3.636 3.960 0.111 0.000 0.225 58 G C 0.587 175.550 174.900 0.105 0.000 1.108 58 G CA 2.467 47.681 45.100 0.189 0.000 0.749 58 G HN 0.641 9.033 8.290 0.170 0.000 0.625 59 W N -0.359 120.790 121.300 -0.251 0.000 2.487 59 W HA -0.214 4.262 4.660 -0.308 0.000 0.320 59 W C 1.737 178.189 176.519 -0.112 0.000 1.149 59 W CA 1.834 58.992 57.345 -0.312 0.000 1.342 59 W CB -0.043 29.081 29.460 -0.560 0.000 1.200 59 W HN -0.918 7.265 8.180 0.077 0.043 0.464 60 E N -0.693 119.620 120.200 0.187 0.000 2.181 60 E HA -0.622 3.947 4.350 0.364 0.000 0.225 60 E C 2.233 178.929 176.600 0.161 0.000 1.073 60 E CA 3.423 59.948 56.400 0.209 0.000 0.916 60 E CB -0.431 29.339 29.700 0.116 0.000 0.793 60 E HN -0.396 8.048 8.360 0.140 0.000 0.472 61 E N -2.045 118.228 120.200 0.123 0.000 2.033 61 E HA -0.206 4.200 4.350 0.093 0.000 0.189 61 E C 2.163 178.810 176.600 0.078 0.000 0.979 61 E CA 2.143 58.609 56.400 0.111 0.000 0.802 61 E CB -0.037 29.768 29.700 0.176 0.000 0.763 61 E HN -0.177 8.259 8.360 0.122 -0.003 0.449 62 G N -0.293 108.542 108.800 0.057 0.000 2.701 62 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.215 62 G HA3 -0.318 3.730 3.960 -0.067 -0.129 0.215 62 G C 1.475 176.355 174.900 -0.033 0.000 1.297 62 G CA 2.233 47.323 45.100 -0.016 0.000 0.807 62 G HN -0.367 7.834 8.290 0.086 0.140 0.608 63 V N 2.690 122.549 119.914 -0.092 0.000 2.277 63 V HA -0.529 3.518 4.120 -0.122 0.000 0.253 63 V C 2.532 178.666 176.094 0.067 0.000 1.067 63 V CA 3.405 65.676 62.300 -0.048 0.000 1.047 63 V CB -0.523 31.330 31.823 0.051 0.000 0.649 63 V HN -0.015 7.974 8.190 -0.161 0.104 0.447 64 A N 0.070 122.957 122.820 0.112 0.000 1.859 64 A HA -0.458 3.937 4.320 0.125 0.000 0.218 64 A C 1.018 178.674 177.584 0.120 0.000 1.209 64 A CA 2.979 55.083 52.037 0.112 0.000 0.639 64 A CB -0.767 18.284 19.000 0.086 0.000 0.835 64 A HN -0.680 7.552 8.150 0.136 0.000 0.450 65 Q N -3.382 116.459 119.800 0.069 0.000 2.458 65 Q HA -0.335 4.002 4.340 -0.004 0.000 0.215 65 Q C 0.299 176.380 176.000 0.134 0.000 0.989 65 Q CA 1.508 57.341 55.803 0.051 0.000 0.895 65 Q CB 0.088 28.840 28.738 0.024 0.000 0.934 65 Q HN -0.460 7.844 8.270 0.057 0.000 0.475 66 M N -2.765 116.924 119.600 0.149 0.000 2.471 66 M HA 0.139 4.701 4.480 0.137 0.000 0.309 66 M C -1.282 175.143 176.300 0.209 0.000 1.186 66 M CA -0.296 55.089 55.300 0.141 0.000 1.008 66 M CB 2.529 35.152 32.600 0.039 0.000 1.551 66 M HN -0.296 7.808 8.290 0.116 0.256 0.477 67 S N -1.150 114.576 115.700 0.044 0.000 2.568 67 S HA 0.323 4.660 4.470 -0.400 -0.107 0.302 67 S C -0.159 174.322 174.600 -0.198 0.000 1.082 67 S CA -1.725 56.311 58.200 -0.274 0.000 1.009 67 S CB 2.580 65.456 63.200 -0.540 0.000 1.069 67 S HN -0.073 8.259 8.310 0.036 0.000 0.500 68 V N 3.132 122.896 119.914 -0.250 0.000 2.568 68 V HA -0.485 3.578 4.120 -0.096 0.000 0.270 68 V C 0.118 176.144 176.094 -0.115 0.000 0.963 68 V CA 2.522 64.733 62.300 -0.147 0.000 1.161 68 V CB -1.799 29.932 31.823 -0.153 0.000 0.969 68 V HN -0.004 7.962 8.190 -0.373 0.000 0.464 69 G N 5.697 114.457 108.800 -0.068 0.000 2.175 69 G HA2 -0.340 3.605 3.960 -0.026 0.000 0.182 69 G HA3 -0.340 3.588 3.960 -0.054 0.000 0.182 69 G C -1.561 173.319 174.900 -0.034 0.000 1.003 69 G CA -0.428 44.645 45.100 -0.045 0.000 0.666 69 G HN -0.017 8.242 8.290 -0.051 0.000 0.506 70 Q N 0.942 120.721 119.800 -0.035 0.000 2.257 70 Q HA 0.602 5.286 4.340 -0.012 -0.351 0.262 70 Q C -1.970 174.030 176.000 -0.000 0.000 0.997 70 Q CA -1.976 53.817 55.803 -0.016 0.000 0.873 70 Q CB 3.771 32.499 28.738 -0.017 0.000 1.312 70 Q HN 0.030 8.226 8.270 -0.046 0.047 0.450 71 R N 2.369 122.873 120.500 0.007 0.000 2.686 71 R HA 0.921 5.458 4.340 0.014 -0.188 0.283 71 R C -2.213 174.095 176.300 0.013 0.000 0.978 71 R CA -1.554 54.556 56.100 0.015 0.000 0.897 71 R CB 4.002 34.317 30.300 0.025 0.000 1.192 71 R HN -0.182 8.092 8.270 0.007 0.000 0.457 72 A N 3.332 126.158 122.820 0.010 0.000 2.567 72 A HA 0.500 4.830 4.320 0.016 0.000 0.289 72 A C -2.992 174.605 177.584 0.023 0.000 1.177 72 A CA -1.124 50.920 52.037 0.012 0.000 0.694 72 A CB 4.289 23.290 19.000 0.001 0.000 1.292 72 A HN 1.032 9.188 8.150 0.009 0.000 0.425 73 K N 0.993 121.410 120.400 0.027 0.000 2.559 73 K HA 0.569 5.096 4.320 0.066 -0.167 0.249 73 K C -1.150 175.476 176.600 0.044 0.000 0.958 73 K CA -0.904 55.411 56.287 0.046 0.000 0.901 73 K CB 1.786 34.310 32.500 0.040 0.000 1.124 73 K HN 0.034 8.188 8.250 0.020 0.109 0.437 74 L N 7.030 128.292 121.223 0.065 0.000 2.360 74 L HA 0.740 5.271 4.340 0.024 -0.177 0.271 74 L C -0.423 176.506 176.870 0.099 0.000 1.057 74 L CA -1.517 53.356 54.840 0.054 0.000 0.803 74 L CB 2.047 44.116 42.059 0.016 0.000 1.207 74 L HN 0.825 9.112 8.230 0.095 0.000 0.445 75 T N 3.643 118.233 114.554 0.061 0.000 2.815 75 T HA 0.400 4.812 4.350 0.102 0.000 0.289 75 T C -1.207 173.517 174.700 0.041 0.000 1.000 75 T CA 0.006 62.143 62.100 0.062 0.000 0.958 75 T CB 1.044 69.925 68.868 0.022 0.000 0.944 75 T HN -0.048 8.208 8.240 0.026 0.000 0.442 76 I N 7.219 127.840 120.570 0.084 0.000 2.493 76 I HA 0.288 4.449 4.170 -0.016 0.000 0.298 76 I C -1.345 174.792 176.117 0.033 0.000 0.998 76 I CA -1.144 60.186 61.300 0.050 0.000 1.137 76 I CB 2.316 40.383 38.000 0.113 0.000 1.310 76 I HN 0.576 8.869 8.210 0.137 0.000 0.445 77 S N 4.234 119.932 115.700 -0.003 0.000 2.621 77 S HA 0.602 5.089 4.470 0.028 0.000 0.302 77 S C -0.386 174.258 174.600 0.073 0.000 1.093 77 S CA -3.046 55.164 58.200 0.017 0.000 1.017 77 S CB 0.705 63.886 63.200 -0.031 0.000 1.077 77 S HN -0.172 8.107 8.310 -0.052 0.000 0.517 78 P HA -0.343 4.155 4.420 0.130 0.000 0.219 78 P C 0.817 178.205 177.300 0.147 0.000 1.161 78 P CA 3.027 66.209 63.100 0.136 0.000 0.909 78 P CB -0.661 31.156 31.700 0.196 0.000 0.793 79 D N -4.057 116.441 120.400 0.164 0.000 2.200 79 D HA -0.304 4.431 4.640 0.158 0.000 0.192 79 D C 2.096 178.569 176.300 0.289 0.000 1.008 79 D CA 2.774 56.908 54.000 0.224 0.000 0.872 79 D CB -1.273 39.689 40.800 0.269 0.000 0.923 79 D HN 0.536 8.984 8.370 0.134 0.003 0.447 80 Y N -0.539 119.752 120.300 -0.014 0.000 2.382 80 Y HA -0.082 4.441 4.550 -0.044 0.000 0.292 80 Y C 1.797 177.627 175.900 -0.116 0.000 1.151 80 Y CA 1.230 59.300 58.100 -0.050 0.000 1.198 80 Y CB 0.689 39.124 38.460 -0.042 0.000 1.195 80 Y HN -0.399 8.081 8.280 0.360 0.015 0.530 81 A N 1.765 124.612 122.820 0.046 0.000 2.200 81 A HA -0.335 3.804 4.320 -0.302 0.000 0.210 81 A C 0.953 178.279 177.584 -0.430 0.000 1.266 81 A CA 3.219 55.136 52.037 -0.199 0.000 0.839 81 A CB -0.419 18.556 19.000 -0.041 0.000 0.813 81 A HN -0.249 7.976 8.150 0.124 0.000 0.520 82 Y N -3.599 116.731 120.300 0.051 0.000 2.675 82 Y HA 0.060 4.617 4.550 0.012 0.000 0.248 82 Y C 0.262 176.177 175.900 0.025 0.000 1.161 82 Y CA -0.290 57.827 58.100 0.029 0.000 1.203 82 Y CB 0.810 39.294 38.460 0.041 0.000 1.262 82 Y HN -0.140 8.204 8.280 0.106 0.000 0.544 83 G N -0.253 108.628 108.800 0.135 0.000 2.938 83 G HA2 -0.325 3.683 3.960 0.080 0.000 0.234 83 G HA3 -0.325 3.688 3.960 0.089 0.000 0.234 83 G C -1.736 173.229 174.900 0.108 0.000 1.707 83 G CA 0.195 45.355 45.100 0.100 0.000 1.299 83 G HN -0.225 8.128 8.290 0.106 0.000 0.515 84 A N 2.415 125.281 122.820 0.077 0.000 1.921 84 A HA 0.295 4.720 4.320 0.176 0.000 0.202 84 A C -1.580 175.894 177.584 -0.184 0.000 1.721 84 A CA 0.687 52.762 52.037 0.064 0.000 1.025 84 A CB 1.713 20.777 19.000 0.107 0.000 1.060 84 A HN 0.228 8.413 8.150 0.059 0.000 0.535 85 T N -1.118 113.355 114.554 -0.136 0.000 2.940 85 T HA 0.168 4.328 4.350 -0.316 0.000 0.288 85 T C -0.818 173.838 174.700 -0.073 0.000 1.033 85 T CA 0.022 62.009 62.100 -0.188 0.000 1.033 85 T CB 2.509 71.284 68.868 -0.155 0.000 1.079 85 T HN -0.476 7.734 8.240 -0.051 0.000 0.496 86 G N 1.635 110.391 108.800 -0.073 0.000 3.377 86 G HA2 0.372 4.354 3.960 0.036 0.000 0.182 86 G HA3 0.372 4.481 3.960 0.026 -0.134 0.182 86 G C -1.901 172.970 174.900 -0.047 0.000 1.166 86 G CA -0.283 44.821 45.100 0.006 0.000 0.771 86 G HN -0.019 8.206 8.290 -0.110 0.000 0.701 87 H N -0.555 118.440 119.070 -0.125 0.000 2.651 87 H HA 0.372 4.878 4.556 -0.083 0.000 0.353 87 H C -1.712 173.576 175.328 -0.068 0.000 1.178 87 H CA -2.713 53.279 56.048 -0.094 0.000 1.224 87 H CB 1.791 31.490 29.762 -0.104 0.000 1.702 87 H HN 0.028 8.315 8.280 0.175 0.098 0.550 88 P HA 0.132 4.560 4.420 0.012 0.000 0.243 88 P C -1.399 175.924 177.300 0.037 0.000 1.672 88 P CA -0.070 63.042 63.100 0.021 0.000 1.000 88 P CB -0.188 31.509 31.700 -0.004 0.000 1.562 89 G N 0.250 109.089 108.800 0.065 0.000 2.754 89 G HA2 0.113 4.090 3.960 0.028 0.000 0.205 89 G HA3 0.113 4.099 3.960 0.044 0.000 0.205 89 G C -0.522 174.392 174.900 0.024 0.000 1.213 89 G CA -0.017 45.107 45.100 0.040 0.000 0.616 89 G HN 0.200 8.437 8.290 0.106 0.117 0.900 90 I N -2.420 118.155 120.570 0.009 0.000 3.673 90 I HA 0.138 4.347 4.170 0.064 0.000 0.281 90 I C -1.281 174.864 176.117 0.047 0.000 1.182 90 I CA 0.420 61.733 61.300 0.023 0.000 1.391 90 I CB 1.833 39.799 38.000 -0.057 0.000 1.383 90 I HN -0.279 7.941 8.210 0.016 0.000 0.456 91 I N -1.030 119.534 120.570 -0.009 0.000 2.523 91 I HA 0.479 4.633 4.170 -0.026 0.000 0.281 91 I C -2.460 173.659 176.117 0.003 0.000 1.126 91 I CA -4.585 56.706 61.300 -0.015 0.000 1.187 91 I CB -1.474 36.476 38.000 -0.084 0.000 1.478 91 I HN -0.155 8.035 8.210 -0.032 0.000 0.522 92 P HA 0.027 4.540 4.420 -0.013 -0.101 0.271 92 P C -1.602 175.674 177.300 -0.039 0.000 1.197 92 P CA -0.193 62.896 63.100 -0.019 0.000 0.777 92 P CB -0.404 31.284 31.700 -0.021 0.000 0.827 93 P HA -0.270 4.033 4.420 -0.196 0.000 0.271 93 P C -0.461 176.787 177.300 -0.087 0.000 1.238 93 P CA 0.535 63.549 63.100 -0.143 0.000 0.794 93 P CB 0.776 32.397 31.700 -0.131 0.000 0.959 94 H N -3.218 115.861 119.070 0.015 0.000 1.668 94 H HA -0.416 4.153 4.556 0.023 0.000 0.334 94 H C -0.466 174.859 175.328 -0.005 0.000 0.820 94 H CA 1.498 57.553 56.048 0.011 0.000 1.102 94 H CB -2.722 27.044 29.762 0.006 0.000 1.531 94 H HN -0.004 7.794 8.280 -0.803 0.000 0.283 95 A N 1.990 124.840 122.820 0.051 0.000 2.786 95 A HA 0.228 4.547 4.320 -0.001 0.000 0.346 95 A C -1.100 176.457 177.584 -0.045 0.000 1.265 95 A CA -1.613 50.417 52.037 -0.013 0.000 0.858 95 A CB 0.195 19.158 19.000 -0.061 0.000 1.118 95 A HN -0.100 8.063 8.150 0.029 0.004 0.482 96 T N 3.511 118.060 114.554 -0.009 0.000 2.826 96 T HA -0.373 3.991 4.350 0.023 0.000 0.301 96 T C -0.424 174.232 174.700 -0.072 0.000 1.038 96 T CA 2.700 64.794 62.100 -0.010 0.000 1.134 96 T CB 0.368 69.234 68.868 -0.003 0.000 1.083 96 T HN 0.016 8.266 8.240 0.017 0.000 0.494 97 L N 2.357 123.572 121.223 -0.014 0.000 2.330 97 L HA 0.245 4.400 4.340 -0.309 0.000 0.271 97 L C -1.432 175.522 176.870 0.140 0.000 1.013 97 L CA -0.831 53.993 54.840 -0.027 0.000 0.816 97 L CB 2.366 44.566 42.059 0.234 0.000 1.287 97 L HN -0.306 7.953 8.230 0.049 0.000 0.435 98 V N -0.528 119.465 119.914 0.131 0.000 2.577 98 V HA 0.420 4.820 4.120 0.238 -0.138 0.303 98 V C -1.643 174.554 176.094 0.171 0.000 1.042 98 V CA -0.820 61.588 62.300 0.181 0.000 0.872 98 V CB 2.955 34.826 31.823 0.081 0.000 0.998 98 V HN 0.035 8.243 8.190 0.031 0.000 0.423 99 F N 6.241 126.283 119.950 0.154 0.000 2.520 99 F HA 0.525 5.315 4.527 0.214 -0.135 0.322 99 F C -1.585 174.256 175.800 0.068 0.000 1.103 99 F CA -1.643 56.447 58.000 0.149 0.000 0.926 99 F CB 4.444 43.519 39.000 0.126 0.000 1.154 99 F HN 0.234 8.808 8.300 0.458 0.000 0.453 100 D N 2.458 122.992 120.400 0.223 0.000 2.464 100 D HA 0.534 5.427 4.640 0.097 -0.195 0.243 100 D C -1.229 175.148 176.300 0.128 0.000 1.104 100 D CA -1.158 52.914 54.000 0.121 0.000 0.883 100 D CB 0.580 41.423 40.800 0.071 0.000 1.050 100 D HN 0.132 8.642 8.370 0.233 0.000 0.524 101 V N 2.497 122.457 119.914 0.075 0.000 2.732 101 V HA 0.227 4.420 4.120 0.121 0.000 0.310 101 V C -1.696 174.410 176.094 0.020 0.000 1.053 101 V CA -1.799 60.522 62.300 0.034 0.000 0.957 101 V CB 3.099 34.822 31.823 -0.168 0.000 1.018 101 V HN -0.059 8.159 8.190 0.046 0.000 0.452 102 E N 4.113 124.345 120.200 0.054 0.000 2.267 102 E HA 0.443 4.970 4.350 0.038 -0.155 0.248 102 E C -1.683 174.959 176.600 0.069 0.000 0.899 102 E CA -1.867 54.572 56.400 0.065 0.000 0.764 102 E CB 2.929 32.696 29.700 0.112 0.000 1.227 102 E HN -0.066 8.348 8.360 0.091 0.000 0.421 103 L N 7.705 128.944 121.223 0.027 0.000 2.361 103 L HA 0.018 4.391 4.340 0.055 0.000 0.278 103 L C -1.639 175.248 176.870 0.029 0.000 1.113 103 L CA 0.521 55.377 54.840 0.027 0.000 0.849 103 L CB 0.340 42.396 42.059 -0.004 0.000 1.155 103 L HN -0.013 8.221 8.230 0.007 0.000 0.452 104 L N 7.347 128.600 121.223 0.049 0.000 2.185 104 L HA 0.096 4.453 4.340 0.028 0.000 0.198 104 L C 0.283 177.155 176.870 0.004 0.000 1.079 104 L CA 1.846 56.707 54.840 0.034 0.000 0.780 104 L CB 0.778 42.873 42.059 0.060 0.000 0.955 104 L HN 0.772 9.047 8.230 0.074 0.000 0.462 105 K N -4.682 115.719 120.400 0.000 0.000 2.571 105 K HA 0.146 4.446 4.320 -0.033 0.000 0.289 105 K C -2.867 173.711 176.600 -0.036 0.000 1.028 105 K CA -1.051 55.223 56.287 -0.022 0.000 0.895 105 K CB 4.119 36.610 32.500 -0.016 0.000 1.534 105 K HN -0.644 7.616 8.250 0.016 0.000 0.421 106 L N -0.197 120.999 121.223 -0.045 0.000 2.346 106 L HA 0.760 5.253 4.340 -0.081 -0.201 0.274 106 L C -0.537 176.303 176.870 -0.050 0.000 1.007 106 L CA -1.434 53.370 54.840 -0.060 0.000 0.818 106 L CB 2.542 44.568 42.059 -0.056 0.000 1.284 106 L HN 0.244 8.449 8.230 -0.040 0.000 0.424 107 E N 0.000 120.165 120.200 -0.059 0.000 2.725 107 E HA 0.000 4.328 4.350 -0.036 0.000 0.291 107 E CA 0.000 56.373 56.400 -0.045 0.000 0.976 107 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 107 E HN 0.000 8.191 8.360 -0.080 0.121 0.440