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 1fkt_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 3.386 3.960 -0.957 0.000 0.244 1 G C 0.000 174.514 174.900 -0.643 0.000 0.946 1 G CA 0.000 44.624 45.100 -0.794 0.000 0.502 2 V N 3.028 122.395 119.914 -0.912 0.000 2.924 2 V HA 0.252 4.512 4.120 -0.146 -0.227 0.305 2 V C -0.917 175.065 176.094 -0.187 0.000 1.073 2 V CA -0.240 61.889 62.300 -0.286 0.000 1.098 2 V CB 1.076 32.875 31.823 -0.039 0.000 1.000 2 V HN -0.502 6.478 8.190 -2.017 0.000 0.484 3 Q N 6.817 126.574 119.800 -0.073 0.000 2.413 3 Q HA 0.307 4.617 4.340 -0.051 0.000 0.276 3 Q C -2.134 173.865 176.000 -0.001 0.000 1.099 3 Q CA -1.412 54.367 55.803 -0.039 0.000 0.814 3 Q CB 4.107 32.828 28.738 -0.028 0.000 1.379 3 Q HN 0.464 8.715 8.270 -0.033 0.000 0.436 4 V N 2.209 122.127 119.914 0.006 0.000 2.349 4 V HA 0.133 4.267 4.120 0.023 0.000 0.284 4 V C -1.172 174.934 176.094 0.020 0.000 1.014 4 V CA -0.503 61.809 62.300 0.020 0.000 0.826 4 V CB 0.069 31.909 31.823 0.027 0.000 1.009 4 V HN 0.353 8.543 8.190 0.000 0.000 0.431 5 E N 9.889 130.103 120.200 0.024 0.000 2.267 5 E HA 0.280 4.641 4.350 0.018 0.000 0.241 5 E C -0.859 175.754 176.600 0.022 0.000 0.950 5 E CA -1.818 54.595 56.400 0.021 0.000 0.776 5 E CB 0.485 30.199 29.700 0.023 0.000 1.207 5 E HN 0.292 8.670 8.360 0.029 0.000 0.436 6 T N 5.365 119.931 114.554 0.020 0.000 2.900 6 T HA -0.241 4.224 4.350 0.015 -0.106 0.307 6 T C -0.512 174.195 174.700 0.012 0.000 1.065 6 T CA 2.348 64.457 62.100 0.016 0.000 1.105 6 T CB 0.622 69.501 68.868 0.018 0.000 0.979 6 T HN 0.269 8.522 8.240 0.021 0.000 0.544 7 I N 3.534 124.109 120.570 0.007 0.000 3.518 7 I HA 0.136 4.310 4.170 0.006 0.000 0.260 7 I C 0.167 176.283 176.117 -0.001 0.000 1.148 7 I CA 1.029 62.331 61.300 0.004 0.000 1.440 7 I CB 1.762 39.764 38.000 0.003 0.000 1.485 7 I HN 0.774 8.987 8.210 0.005 0.000 0.456 8 S N 0.854 116.551 115.700 -0.005 0.000 2.498 8 S HA 0.510 4.974 4.470 -0.009 0.000 0.324 8 S C -2.312 172.279 174.600 -0.015 0.000 1.071 8 S CA -3.182 55.012 58.200 -0.011 0.000 1.113 8 S CB 0.944 64.134 63.200 -0.016 0.000 0.976 8 S HN -0.634 7.673 8.310 -0.005 0.000 0.462 9 P HA -0.090 4.453 4.420 -0.014 -0.132 0.271 9 P C -0.729 176.544 177.300 -0.044 0.000 1.238 9 P CA 0.049 63.138 63.100 -0.018 0.000 0.794 9 P CB 0.603 32.300 31.700 -0.004 0.000 0.959 10 G N -1.403 107.351 108.800 -0.076 0.000 2.932 10 G HA2 0.314 4.344 3.960 -0.089 0.000 0.283 10 G HA3 0.314 4.168 3.960 -0.177 0.000 0.283 10 G C -1.017 173.817 174.900 -0.110 0.000 1.336 10 G CA -1.961 43.068 45.100 -0.118 0.000 1.056 10 G HN -0.571 7.840 8.290 -0.074 -0.166 0.522 11 D N -1.246 119.082 120.400 -0.121 0.000 2.191 11 D HA -0.319 4.291 4.640 -0.050 0.000 0.190 11 D C 1.578 177.848 176.300 -0.051 0.000 1.007 11 D CA 2.551 56.504 54.000 -0.079 0.000 0.865 11 D CB 0.105 40.856 40.800 -0.081 0.000 0.929 11 D HN -0.348 7.940 8.370 -0.137 0.000 0.447 12 G N -2.134 106.608 108.800 -0.096 0.000 2.201 12 G HA2 -0.312 3.702 3.960 0.089 0.000 0.212 12 G HA3 -0.312 3.696 3.960 0.079 0.000 0.212 12 G C -0.432 174.629 174.900 0.269 0.000 0.994 12 G CA 0.275 45.412 45.100 0.062 0.000 0.644 12 G HN 0.509 8.651 8.290 -0.235 0.008 0.508 13 R N -1.660 118.944 120.500 0.173 0.000 2.507 13 R HA 0.222 4.858 4.340 0.493 0.000 0.230 13 R C -1.127 175.374 176.300 0.334 0.000 0.897 13 R CA -0.332 55.964 56.100 0.326 0.000 1.006 13 R CB 2.398 32.784 30.300 0.142 0.000 1.341 13 R HN -0.614 8.102 8.270 -0.000 -0.446 0.604 14 T N 5.651 120.217 114.554 0.020 0.000 2.753 14 T HA 0.202 4.645 4.350 0.156 0.000 0.297 14 T C -1.713 172.845 174.700 -0.237 0.000 0.981 14 T CA 0.440 62.538 62.100 -0.003 0.000 0.956 14 T CB 0.341 69.168 68.868 -0.067 0.000 0.936 14 T HN -0.170 8.554 8.240 -0.138 -0.567 0.463 15 F N 5.983 125.924 119.950 -0.015 0.000 2.631 15 F HA 0.505 5.021 4.527 -0.019 0.000 0.328 15 F C -2.065 173.719 175.800 -0.028 0.000 1.067 15 F CA -2.810 55.180 58.000 -0.018 0.000 0.969 15 F CB 1.477 40.471 39.000 -0.010 0.000 1.332 15 F HN -0.341 8.209 8.300 0.416 0.000 0.490 16 P HA 0.006 4.428 4.420 0.003 0.000 0.271 16 P C -1.801 175.532 177.300 0.055 0.000 1.233 16 P CA -0.063 63.062 63.100 0.042 0.000 0.789 16 P CB 0.474 32.166 31.700 -0.015 0.000 0.951 17 K N -0.772 119.636 120.400 0.013 0.000 2.444 17 K HA 0.290 4.623 4.320 0.022 0.000 0.252 17 K C -0.896 175.702 176.600 -0.004 0.000 0.993 17 K CA -1.760 54.534 56.287 0.012 0.000 0.847 17 K CB 3.277 35.783 32.500 0.011 0.000 1.340 17 K HN -0.068 8.173 8.250 -0.015 0.000 0.446 18 R N 0.665 121.166 120.500 0.001 0.000 2.402 18 R HA -0.337 4.004 4.340 0.002 0.000 0.331 18 R C 0.826 177.121 176.300 -0.008 0.000 1.040 18 R CA 1.688 57.788 56.100 -0.001 0.000 0.980 18 R CB -1.018 29.284 30.300 0.003 0.000 0.967 18 R HN 0.511 8.783 8.270 0.004 0.000 0.440 19 G N 3.664 112.455 108.800 -0.015 0.000 2.260 19 G HA2 -0.269 3.681 3.960 -0.016 0.000 0.179 19 G HA3 -0.269 3.682 3.960 -0.015 0.000 0.179 19 G C -0.673 174.207 174.900 -0.033 0.000 1.002 19 G CA -0.493 44.595 45.100 -0.019 0.000 0.677 19 G HN 0.397 8.676 8.290 -0.018 0.000 0.486 20 Q N -0.237 119.535 119.800 -0.046 0.000 2.195 20 Q HA 0.414 4.719 4.340 -0.059 0.000 0.250 20 Q C -1.372 174.559 176.000 -0.115 0.000 0.988 20 Q CA -1.291 54.471 55.803 -0.069 0.000 0.911 20 Q CB 2.318 31.017 28.738 -0.064 0.000 1.258 20 Q HN -0.066 8.024 8.270 -0.041 0.155 0.475 21 T N 0.934 115.406 114.554 -0.136 0.000 2.945 21 T HA 0.705 5.052 4.350 -0.252 -0.149 0.286 21 T C -0.094 174.446 174.700 -0.266 0.000 1.025 21 T CA -0.887 61.088 62.100 -0.209 0.000 1.039 21 T CB 1.939 70.718 68.868 -0.149 0.000 1.068 21 T HN 0.104 8.178 8.240 -0.108 0.101 0.497 22 C N 2.478 121.517 119.300 -0.436 0.000 2.493 22 C HA 0.194 4.512 4.460 -0.236 0.000 0.326 22 C C -1.649 173.216 174.990 -0.210 0.000 1.200 22 C CA -0.684 58.106 59.018 -0.380 0.000 1.739 22 C CB 3.337 30.655 27.740 -0.704 0.000 2.300 22 C HN 0.943 8.829 8.230 -0.574 0.000 0.500 23 V N 4.107 123.979 119.914 -0.070 0.000 2.376 23 V HA 0.537 4.843 4.120 0.037 -0.164 0.287 23 V C -1.528 174.633 176.094 0.112 0.000 1.015 23 V CA -0.586 61.729 62.300 0.025 0.000 0.834 23 V CB 1.454 33.276 31.823 -0.002 0.000 1.001 23 V HN 0.712 8.861 8.190 -0.069 0.000 0.428 24 V N 1.631 121.699 119.914 0.256 0.000 2.914 24 V HA 1.002 5.420 4.120 0.206 -0.174 0.314 24 V C -2.557 173.788 176.094 0.418 0.000 1.084 24 V CA -3.336 59.152 62.300 0.314 0.000 0.963 24 V CB 3.668 35.686 31.823 0.325 0.000 1.025 24 V HN 0.800 9.188 8.190 0.329 0.000 0.432 25 H N 3.993 123.220 119.070 0.261 0.000 2.547 25 H HA 0.470 5.120 4.556 0.158 0.000 0.342 25 H C -1.726 173.746 175.328 0.240 0.000 1.048 25 H CA -2.223 53.933 56.048 0.180 0.000 1.204 25 H CB 2.642 32.451 29.762 0.079 0.000 1.493 25 H HN 0.017 8.499 8.280 0.337 0.000 0.511 26 Y N 2.096 122.692 120.300 0.493 0.000 2.655 26 Y HA 1.043 5.946 4.550 0.254 -0.201 0.336 26 Y C -2.316 173.756 175.900 0.287 0.000 1.154 26 Y CA -2.576 55.733 58.100 0.348 0.000 1.055 26 Y CB 2.686 41.375 38.460 0.380 0.000 1.295 26 Y HN 1.090 9.303 8.280 -0.112 0.000 0.465 27 T N 1.055 115.829 114.554 0.366 0.000 2.841 27 T HA 0.226 4.593 4.350 0.028 0.000 0.285 27 T C -1.395 173.352 174.700 0.078 0.000 0.991 27 T CA -0.441 61.736 62.100 0.130 0.000 0.966 27 T CB 2.146 71.053 68.868 0.066 0.000 0.962 27 T HN 0.315 8.711 8.240 0.438 0.107 0.438 28 G N 4.552 113.229 108.800 -0.204 0.000 2.588 28 G HA2 0.728 4.220 3.960 -1.155 0.000 0.312 28 G HA3 0.728 3.832 3.960 -1.529 -0.061 0.312 28 G C -2.929 171.756 174.900 -0.357 0.000 1.257 28 G CA -1.200 43.357 45.100 -0.905 0.000 0.994 28 G HN 0.662 8.784 8.290 -0.173 0.064 0.498 29 M N 5.801 125.420 119.600 0.032 0.000 2.761 29 M HA 0.892 5.699 4.480 0.283 -0.157 0.305 29 M C -2.382 174.067 176.300 0.247 0.000 1.235 29 M CA -1.597 53.825 55.300 0.203 0.000 0.850 29 M CB 4.895 37.539 32.600 0.075 0.000 1.744 29 M HN 0.882 9.033 8.290 -0.059 0.104 0.480 30 L N -1.069 120.227 121.223 0.121 0.000 2.334 30 L HA 0.484 4.787 4.340 -0.062 0.000 0.273 30 L C 1.770 178.645 176.870 0.007 0.000 1.013 30 L CA -1.401 53.427 54.840 -0.020 0.000 0.816 30 L CB 1.293 43.293 42.059 -0.099 0.000 1.278 30 L HN 0.316 8.622 8.230 0.127 0.000 0.431 31 E N 5.228 125.426 120.200 -0.003 0.000 2.330 31 E HA -0.485 3.876 4.350 0.018 0.000 0.239 31 E C 0.033 176.639 176.600 0.010 0.000 1.097 31 E CA 3.157 59.561 56.400 0.008 0.000 1.031 31 E CB 0.003 29.703 29.700 -0.000 0.000 0.885 31 E HN 0.687 9.034 8.360 -0.021 0.000 0.479 32 D N -5.313 115.089 120.400 0.004 0.000 2.651 32 D HA 0.092 4.739 4.640 0.011 0.000 0.280 32 D C -0.792 175.512 176.300 0.007 0.000 1.496 32 D CA -0.235 53.770 54.000 0.007 0.000 0.792 32 D CB -1.295 39.507 40.800 0.004 0.000 1.144 32 D HN -0.399 7.967 8.370 -0.005 0.002 0.470 33 G N 0.124 108.929 108.800 0.008 0.000 2.531 33 G HA2 -0.111 3.854 3.960 0.009 0.000 0.210 33 G HA3 -0.111 3.851 3.960 0.004 0.000 0.210 33 G C -1.493 173.423 174.900 0.027 0.000 1.547 33 G CA 0.522 45.629 45.100 0.011 0.000 0.740 33 G HN -0.227 7.962 8.290 0.008 0.106 0.611 34 K N -2.377 118.050 120.400 0.045 0.000 2.491 34 K HA 0.219 4.570 4.320 0.053 0.000 0.275 34 K C -2.278 174.400 176.600 0.130 0.000 0.982 34 K CA -1.353 54.974 56.287 0.068 0.000 0.794 34 K CB 1.050 33.583 32.500 0.056 0.000 1.488 34 K HN -0.614 7.661 8.250 0.041 0.000 0.360 35 K N -1.645 118.824 120.400 0.115 0.000 2.172 35 K HA 0.349 4.968 4.320 0.163 -0.201 0.276 35 K C -0.522 176.187 176.600 0.182 0.000 1.013 35 K CA 0.305 56.663 56.287 0.119 0.000 0.913 35 K CB 0.745 33.257 32.500 0.019 0.000 1.055 35 K HN -0.019 8.277 8.250 0.076 0.000 0.461 36 F N -1.161 118.773 119.950 -0.027 0.000 2.658 36 F HA 0.230 4.755 4.527 -0.004 0.000 0.293 36 F C -0.569 175.240 175.800 0.016 0.000 0.986 36 F CA -0.636 57.359 58.000 -0.008 0.000 1.182 36 F CB 1.504 40.500 39.000 -0.006 0.000 0.965 36 F HN 0.449 8.762 8.300 0.023 0.000 0.659 37 D N 3.957 123.616 120.400 -1.235 0.000 2.477 37 D HA 0.247 4.693 4.640 -0.325 0.000 0.239 37 D C -1.812 174.347 176.300 -0.234 0.000 1.102 37 D CA -0.144 53.444 54.000 -0.686 0.000 0.901 37 D CB 0.503 40.780 40.800 -0.871 0.000 1.026 37 D HN -0.472 6.727 8.370 -1.952 0.000 0.515 38 S N 2.440 118.033 115.700 -0.177 0.000 2.536 38 S HA 0.390 4.818 4.470 -0.270 -0.121 0.298 38 S C -0.232 174.109 174.600 -0.432 0.000 1.083 38 S CA -1.505 56.541 58.200 -0.256 0.000 0.995 38 S CB 3.349 66.462 63.200 -0.144 0.000 1.058 38 S HN 0.141 8.356 8.310 -0.158 0.000 0.488 39 S N 2.916 118.203 115.700 -0.689 0.000 2.891 39 S HA 0.278 4.542 4.470 -0.410 -0.040 0.186 39 S C 0.207 174.561 174.600 -0.410 0.000 1.401 39 S CA -1.138 56.696 58.200 -0.610 0.000 1.035 39 S CB -0.472 62.209 63.200 -0.864 0.000 1.293 39 S HN 0.539 8.447 8.310 -0.670 0.000 0.493 40 R N 0.309 120.684 120.500 -0.208 0.000 3.863 40 R HA 0.253 4.535 4.340 -0.096 0.000 0.304 40 R C -1.639 174.608 176.300 -0.089 0.000 1.485 40 R CA -1.520 54.517 56.100 -0.105 0.000 1.355 40 R CB -0.995 29.282 30.300 -0.039 0.000 1.457 40 R HN -0.475 7.640 8.270 -0.185 0.045 0.669 41 D N 2.881 123.203 120.400 -0.129 0.000 2.383 41 D HA -0.044 4.573 4.640 -0.038 0.000 0.245 41 D C 0.695 176.969 176.300 -0.044 0.000 1.263 41 D CA 1.012 54.973 54.000 -0.064 0.000 0.936 41 D CB -0.496 40.278 40.800 -0.044 0.000 1.053 41 D HN -0.708 7.411 8.370 -0.226 0.115 0.507 42 R N 5.143 125.631 120.500 -0.021 0.000 2.307 42 R HA -0.363 3.975 4.340 -0.002 0.000 0.224 42 R C 0.413 176.712 176.300 -0.002 0.000 1.106 42 R CA 2.226 58.322 56.100 -0.006 0.000 0.840 42 R CB -0.537 29.763 30.300 -0.001 0.000 0.952 42 R HN 0.131 8.389 8.270 -0.020 0.000 0.401 43 N N -1.733 116.966 118.700 -0.001 0.000 2.204 43 N HA 0.095 4.840 4.740 0.007 0.000 0.219 43 N C -0.739 174.772 175.510 0.003 0.000 1.151 43 N CA -0.111 52.941 53.050 0.004 0.000 0.867 43 N CB 0.615 39.105 38.487 0.005 0.000 1.043 43 N HN -0.040 8.339 8.380 -0.001 0.000 0.516 44 K N 0.267 120.666 120.400 -0.002 0.000 2.987 44 K HA 0.288 4.612 4.320 0.007 0.000 0.224 44 K C -2.768 173.838 176.600 0.010 0.000 1.209 44 K CA -1.737 54.553 56.287 0.005 0.000 0.971 44 K CB 1.254 33.759 32.500 0.008 0.000 1.252 44 K HN -0.710 7.426 8.250 -0.010 0.109 0.580 45 P HA -0.270 4.268 4.420 -0.064 -0.156 0.271 45 P C -0.913 176.478 177.300 0.152 0.000 1.197 45 P CA -0.069 63.040 63.100 0.015 0.000 0.777 45 P CB 0.517 32.220 31.700 0.006 0.000 0.827 46 F N 1.631 121.664 119.950 0.138 0.000 2.595 46 F HA -0.212 4.439 4.527 0.207 0.000 0.359 46 F C -0.941 175.052 175.800 0.323 0.000 1.147 46 F CA 2.270 60.443 58.000 0.289 0.000 1.341 46 F CB 1.198 40.535 39.000 0.562 0.000 1.104 46 F HN 0.258 8.767 8.300 0.347 0.000 0.603 47 K N 3.644 123.582 120.400 -0.770 0.000 2.532 47 K HA 0.904 5.346 4.320 -0.098 -0.182 0.265 47 K C -1.421 174.854 176.600 -0.542 0.000 0.948 47 K CA -1.888 54.158 56.287 -0.402 0.000 0.842 47 K CB 4.161 36.517 32.500 -0.241 0.000 1.392 47 K HN -0.299 7.022 8.250 -1.547 0.000 0.436 48 F N -3.301 116.471 119.950 -0.296 0.000 2.877 48 F HA 0.540 5.042 4.527 -0.189 -0.089 0.319 48 F C -2.948 172.836 175.800 -0.026 0.000 1.174 48 F CA -1.815 56.103 58.000 -0.137 0.000 0.903 48 F CB 2.531 41.586 39.000 0.091 0.000 1.357 48 F HN 0.327 8.401 8.300 -0.376 0.000 0.472 49 M N -0.791 118.847 119.600 0.062 0.000 2.598 49 M HA 0.602 5.128 4.480 -0.191 -0.161 0.317 49 M C -1.793 174.563 176.300 0.094 0.000 1.179 49 M CA -1.716 53.555 55.300 -0.048 0.000 0.936 49 M CB 4.339 36.941 32.600 0.003 0.000 1.713 49 M HN 0.399 9.178 8.290 0.293 -0.313 0.460 50 L N 3.317 124.546 121.223 0.011 0.000 2.265 50 L HA 0.039 4.508 4.340 0.215 0.000 0.288 50 L C -0.281 176.633 176.870 0.073 0.000 1.058 50 L CA -0.789 54.107 54.840 0.094 0.000 0.809 50 L CB 0.673 42.755 42.059 0.038 0.000 1.179 50 L HN -0.188 8.004 8.230 -0.063 0.000 0.429 51 G N 6.351 115.205 108.800 0.090 0.000 2.163 51 G HA2 -0.349 3.638 3.960 0.044 0.000 0.213 51 G HA3 -0.349 3.633 3.960 0.037 0.000 0.213 51 G C -0.639 174.291 174.900 0.050 0.000 0.991 51 G CA 0.555 45.686 45.100 0.052 0.000 0.653 51 G HN 0.704 9.403 8.290 0.126 -0.334 0.518 52 K N 0.224 120.669 120.400 0.075 0.000 2.447 52 K HA 0.156 4.500 4.320 0.040 0.000 0.205 52 K C -0.984 175.653 176.600 0.063 0.000 1.059 52 K CA -1.512 54.812 56.287 0.061 0.000 1.065 52 K CB 0.791 33.331 32.500 0.067 0.000 0.885 52 K HN -0.560 7.806 8.250 0.112 -0.048 0.545 53 Q N -2.558 117.283 119.800 0.068 0.000 2.406 53 Q HA -0.325 4.217 4.340 0.028 -0.185 0.339 53 Q C 0.052 176.065 176.000 0.022 0.000 1.337 53 Q CA 1.349 57.170 55.803 0.030 0.000 0.985 53 Q CB -2.588 26.147 28.738 -0.005 0.000 1.216 53 Q HN -0.083 8.461 8.270 0.082 -0.225 0.415 54 E N -3.007 117.234 120.200 0.069 0.000 2.478 54 E HA -0.064 4.309 4.350 0.039 0.000 0.194 54 E C -0.800 175.770 176.600 -0.049 0.000 1.045 54 E CA 1.106 57.542 56.400 0.060 0.000 0.868 54 E CB 0.835 30.632 29.700 0.162 0.000 0.885 54 E HN 0.346 8.791 8.360 0.142 0.000 0.505 55 V N -7.709 112.102 119.914 -0.171 0.000 3.145 55 V HA 0.309 4.132 4.120 -0.495 0.000 0.311 55 V C -1.375 174.506 176.094 -0.356 0.000 1.238 55 V CA -2.981 59.048 62.300 -0.452 0.000 1.066 55 V CB 2.790 34.141 31.823 -0.787 0.000 1.144 55 V HN -0.826 7.235 8.190 -0.096 0.071 0.465 56 I N -6.570 113.703 120.570 -0.495 0.000 3.021 56 I HA 0.193 4.184 4.170 -0.298 0.000 0.303 56 I C 0.532 176.506 176.117 -0.237 0.000 1.044 56 I CA -0.951 60.120 61.300 -0.382 0.000 1.266 56 I CB 0.953 38.604 38.000 -0.581 0.000 1.447 56 I HN -0.191 7.559 8.210 -0.767 0.000 0.593 57 R N 2.834 123.207 120.500 -0.213 0.000 2.097 57 R HA -0.462 3.782 4.340 -0.159 0.000 0.236 57 R C 2.194 178.482 176.300 -0.020 0.000 1.135 57 R CA 3.727 59.710 56.100 -0.196 0.000 0.934 57 R CB -0.267 29.739 30.300 -0.490 0.000 0.846 57 R HN 0.753 8.876 8.270 -0.245 0.000 0.431 58 G N -2.887 105.972 108.800 0.098 0.000 2.661 58 G HA2 -0.379 3.813 3.960 0.387 0.000 0.224 58 G HA3 -0.379 3.683 3.960 0.171 0.000 0.224 58 G C 0.489 175.466 174.900 0.129 0.000 1.114 58 G CA 2.373 47.602 45.100 0.216 0.000 0.751 58 G HN 0.312 8.516 8.290 0.050 0.116 0.609 59 W N -0.111 121.031 121.300 -0.264 0.000 2.560 59 W HA -0.194 4.300 4.660 -0.277 0.000 0.303 59 W C 2.094 178.531 176.519 -0.137 0.000 1.151 59 W CA 2.635 59.783 57.345 -0.328 0.000 1.426 59 W CB 0.070 29.148 29.460 -0.637 0.000 1.135 59 W HN -0.417 7.648 8.180 0.062 0.151 0.522 60 E N -0.152 120.129 120.200 0.135 0.000 2.097 60 E HA -0.523 4.080 4.350 0.421 0.000 0.196 60 E C 2.282 178.987 176.600 0.174 0.000 1.000 60 E CA 3.567 60.094 56.400 0.213 0.000 0.804 60 E CB -0.210 29.557 29.700 0.112 0.000 0.740 60 E HN -0.159 8.233 8.360 0.053 0.000 0.454 61 E N -1.579 118.692 120.200 0.118 0.000 2.001 61 E HA -0.231 4.182 4.350 0.105 0.000 0.193 61 E C 2.306 178.975 176.600 0.114 0.000 0.994 61 E CA 2.537 59.010 56.400 0.121 0.000 0.815 61 E CB -0.486 29.320 29.700 0.178 0.000 0.770 61 E HN 0.234 8.542 8.360 0.093 0.108 0.453 62 G N -0.355 108.502 108.800 0.095 0.000 2.631 62 G HA2 -0.296 3.694 3.960 0.050 0.000 0.219 62 G HA3 -0.296 3.779 3.960 -0.019 -0.127 0.219 62 G C 1.391 176.302 174.900 0.017 0.000 1.214 62 G CA 2.260 47.379 45.100 0.032 0.000 0.785 62 G HN -0.394 7.861 8.290 0.119 0.106 0.596 63 V N 2.113 122.024 119.914 -0.004 0.000 2.407 63 V HA -0.299 3.803 4.120 -0.030 0.000 0.248 63 V C 2.425 178.597 176.094 0.129 0.000 1.055 63 V CA 2.787 65.110 62.300 0.038 0.000 1.049 63 V CB -0.567 31.343 31.823 0.145 0.000 0.662 63 V HN 0.016 8.075 8.190 -0.023 0.118 0.455 64 A N -0.339 122.579 122.820 0.164 0.000 2.019 64 A HA -0.289 4.127 4.320 0.160 0.000 0.219 64 A C 0.744 178.443 177.584 0.191 0.000 1.164 64 A CA 2.372 54.505 52.037 0.160 0.000 0.644 64 A CB -0.486 18.590 19.000 0.126 0.000 0.805 64 A HN -0.627 7.554 8.150 0.174 0.073 0.449 65 Q N -2.844 117.049 119.800 0.156 0.000 2.373 65 Q HA -0.142 4.277 4.340 0.131 0.000 0.206 65 Q C -0.393 175.763 176.000 0.260 0.000 0.942 65 Q CA 0.036 55.937 55.803 0.163 0.000 0.953 65 Q CB 0.386 29.180 28.738 0.093 0.000 1.022 65 Q HN -0.287 7.925 8.270 0.125 0.134 0.502 66 M N -2.439 117.313 119.600 0.254 0.000 2.602 66 M HA 0.236 4.798 4.480 0.137 0.000 0.312 66 M C -1.851 174.401 176.300 -0.080 0.000 1.181 66 M CA -0.989 54.381 55.300 0.116 0.000 0.910 66 M CB 4.084 36.692 32.600 0.013 0.000 1.723 66 M HN -0.370 7.850 8.290 0.230 0.208 0.459 67 S N -0.247 115.192 115.700 -0.436 0.000 2.681 67 S HA 0.439 4.307 4.470 -1.158 -0.093 0.299 67 S C -0.177 174.179 174.600 -0.406 0.000 1.113 67 S CA -1.656 55.999 58.200 -0.910 0.000 1.013 67 S CB 2.343 64.769 63.200 -1.290 0.000 1.076 67 S HN -0.209 8.085 8.310 -0.277 -0.150 0.534 68 V N 1.310 121.008 119.914 -0.360 0.000 2.486 68 V HA -0.552 3.481 4.120 -0.144 0.000 0.290 68 V C 0.459 176.463 176.094 -0.151 0.000 0.991 68 V CA 2.634 64.820 62.300 -0.189 0.000 1.142 68 V CB -1.362 30.369 31.823 -0.154 0.000 0.926 68 V HN 0.505 8.307 8.190 -0.466 0.109 0.472 69 G N 5.958 114.696 108.800 -0.103 0.000 2.141 69 G HA2 -0.439 3.491 3.960 -0.050 0.000 0.231 69 G HA3 -0.439 3.477 3.960 -0.073 0.000 0.231 69 G C -1.381 173.474 174.900 -0.075 0.000 0.984 69 G CA -0.179 44.877 45.100 -0.074 0.000 0.660 69 G HN 0.518 8.755 8.290 -0.088 0.000 0.525 70 Q N 0.700 120.445 119.800 -0.092 0.000 2.274 70 Q HA 0.322 4.830 4.340 -0.059 -0.203 0.260 70 Q C -1.987 173.988 176.000 -0.042 0.000 0.974 70 Q CA -1.089 54.670 55.803 -0.073 0.000 0.876 70 Q CB 3.420 32.098 28.738 -0.101 0.000 1.297 70 Q HN -0.026 8.139 8.270 -0.111 0.038 0.446 71 R N 4.326 124.811 120.500 -0.025 0.000 2.686 71 R HA 0.985 5.505 4.340 -0.008 -0.184 0.286 71 R C -2.369 173.929 176.300 -0.002 0.000 0.969 71 R CA -1.612 54.483 56.100 -0.010 0.000 0.898 71 R CB 4.224 34.519 30.300 -0.009 0.000 1.183 71 R HN 0.910 9.056 8.270 -0.025 0.109 0.456 72 A N 3.546 126.370 122.820 0.007 0.000 2.593 72 A HA 0.559 4.978 4.320 0.016 -0.089 0.290 72 A C -3.119 174.486 177.584 0.035 0.000 1.126 72 A CA -1.196 50.851 52.037 0.016 0.000 0.695 72 A CB 4.491 23.498 19.000 0.012 0.000 1.290 72 A HN 1.096 9.251 8.150 0.008 0.000 0.414 73 K N 1.220 121.646 120.400 0.043 0.000 2.425 73 K HA 0.414 4.918 4.320 0.088 -0.132 0.259 73 K C -1.475 175.168 176.600 0.071 0.000 0.978 73 K CA -1.248 55.078 56.287 0.066 0.000 0.883 73 K CB 1.661 34.192 32.500 0.052 0.000 1.110 73 K HN 0.444 8.593 8.250 0.034 0.121 0.436 74 L N 6.901 128.188 121.223 0.105 0.000 2.334 74 L HA 0.703 5.235 4.340 0.063 -0.155 0.275 74 L C -0.498 176.461 176.870 0.148 0.000 1.036 74 L CA -1.443 53.457 54.840 0.101 0.000 0.807 74 L CB 2.128 44.237 42.059 0.084 0.000 1.231 74 L HN 0.948 9.142 8.230 0.142 0.121 0.438 75 T N 4.215 118.833 114.554 0.106 0.000 2.807 75 T HA 0.486 5.039 4.350 0.149 -0.113 0.279 75 T C -1.039 173.721 174.700 0.099 0.000 0.993 75 T CA 0.313 62.477 62.100 0.107 0.000 0.970 75 T CB 1.306 70.206 68.868 0.053 0.000 0.950 75 T HN 0.072 8.352 8.240 0.067 0.000 0.441 76 I N 4.205 124.864 120.570 0.149 0.000 2.693 76 I HA 0.371 4.572 4.170 0.053 0.000 0.303 76 I C -1.803 174.361 176.117 0.079 0.000 1.025 76 I CA -1.973 59.401 61.300 0.122 0.000 1.086 76 I CB 3.494 41.625 38.000 0.217 0.000 1.268 76 I HN 0.965 9.188 8.210 0.191 0.102 0.440 77 S N 1.843 117.570 115.700 0.045 0.000 2.689 77 S HA 0.545 5.038 4.470 0.038 0.000 0.306 77 S C -0.650 173.987 174.600 0.061 0.000 1.104 77 S CA -3.152 55.070 58.200 0.037 0.000 0.973 77 S CB 1.541 64.734 63.200 -0.011 0.000 1.121 77 S HN -0.041 8.291 8.310 0.037 0.000 0.523 78 P HA -0.321 4.093 4.420 -0.011 0.000 0.217 78 P C 0.846 178.164 177.300 0.029 0.000 1.162 78 P CA 2.929 66.031 63.100 0.002 0.000 0.901 78 P CB -0.089 31.580 31.700 -0.051 0.000 0.793 79 D N -1.667 118.785 120.400 0.086 0.000 2.228 79 D HA -0.269 4.413 4.640 0.070 0.000 0.203 79 D C 0.340 176.771 176.300 0.217 0.000 0.988 79 D CA 2.686 56.777 54.000 0.152 0.000 0.864 79 D CB -1.722 39.213 40.800 0.226 0.000 0.928 79 D HN 0.481 8.899 8.370 0.080 0.000 0.469 80 Y N -2.676 117.590 120.300 -0.057 0.000 2.481 80 Y HA 0.092 4.597 4.550 -0.076 0.000 0.247 80 Y C -1.241 174.567 175.900 -0.153 0.000 1.151 80 Y CA -0.812 57.242 58.100 -0.078 0.000 1.238 80 Y CB 1.279 39.714 38.460 -0.041 0.000 1.179 80 Y HN -0.352 7.936 8.280 0.282 0.162 0.524 81 A N 1.234 124.018 122.820 -0.060 0.000 3.132 81 A HA 0.230 4.260 4.320 -0.482 0.000 0.202 81 A C -0.979 176.324 177.584 -0.469 0.000 1.689 81 A CA -0.442 51.391 52.037 -0.340 0.000 1.770 81 A CB 0.781 19.683 19.000 -0.163 0.000 1.510 81 A HN -0.260 7.683 8.150 0.005 0.210 0.470 82 Y N -0.366 119.933 120.300 -0.001 0.000 2.696 82 Y HA 0.119 4.649 4.550 -0.033 0.000 0.378 82 Y C 0.725 176.589 175.900 -0.060 0.000 1.012 82 Y CA -1.076 57.008 58.100 -0.027 0.000 1.396 82 Y CB -1.194 37.259 38.460 -0.012 0.000 1.415 82 Y HN 0.154 8.391 8.280 -0.072 0.000 0.569 83 G N 1.261 110.063 108.800 0.004 0.000 3.534 83 G HA2 -0.524 3.429 3.960 -0.066 0.000 0.278 83 G HA3 -0.524 3.406 3.960 -0.050 0.000 0.278 83 G C -0.885 173.900 174.900 -0.191 0.000 0.991 83 G CA 2.347 47.408 45.100 -0.066 0.000 0.904 83 G HN -0.505 7.697 8.290 -0.027 0.072 1.258 84 A N -1.676 121.042 122.820 -0.170 0.000 1.977 84 A HA 0.126 4.106 4.320 -0.566 0.000 0.197 84 A C -1.246 176.292 177.584 -0.077 0.000 1.554 84 A CA 0.377 52.249 52.037 -0.274 0.000 1.037 84 A CB 0.799 19.693 19.000 -0.177 0.000 1.083 84 A HN -0.007 8.095 8.150 -0.079 0.000 0.471 85 T N 2.522 117.063 114.554 -0.022 0.000 2.992 85 T HA 0.079 4.432 4.350 0.005 0.000 0.299 85 T C -0.301 174.414 174.700 0.026 0.000 1.027 85 T CA 0.438 62.543 62.100 0.008 0.000 1.001 85 T CB -0.780 68.097 68.868 0.016 0.000 1.005 85 T HN -0.341 7.887 8.240 -0.021 0.000 0.599 86 G N 2.816 111.622 108.800 0.010 0.000 2.641 86 G HA2 0.225 4.173 3.960 -0.019 0.000 0.239 86 G HA3 0.225 4.316 3.960 -0.016 -0.141 0.239 86 G C -1.957 172.936 174.900 -0.010 0.000 1.402 86 G CA -0.857 44.235 45.100 -0.013 0.000 1.046 86 G HN -0.545 7.744 8.290 -0.001 0.000 0.565 87 H N 0.778 119.764 119.070 -0.140 0.000 2.587 87 H HA 0.344 4.853 4.556 -0.080 0.000 0.325 87 H C -1.739 173.547 175.328 -0.071 0.000 1.012 87 H CA -3.360 52.626 56.048 -0.104 0.000 1.213 87 H CB 1.598 31.283 29.762 -0.129 0.000 1.431 87 H HN -0.166 8.022 8.280 -0.046 0.065 0.492 88 P HA -0.178 4.164 4.420 -0.130 0.000 0.257 88 P C -0.678 176.532 177.300 -0.150 0.000 1.359 88 P CA 0.870 63.840 63.100 -0.216 0.000 1.239 88 P CB -1.412 30.156 31.700 -0.219 0.000 1.549 89 G N 2.072 110.831 108.800 -0.068 0.000 3.345 89 G HA2 -0.211 3.736 3.960 -0.021 0.000 0.199 89 G HA3 -0.211 3.744 3.960 -0.008 0.000 0.199 89 G C -0.669 174.243 174.900 0.020 0.000 1.057 89 G CA 0.193 45.282 45.100 -0.017 0.000 0.865 89 G HN -0.037 8.216 8.290 -0.061 0.000 0.449 90 I N -0.010 120.587 120.570 0.045 0.000 2.681 90 I HA -0.018 4.214 4.170 0.104 0.000 0.247 90 I C -0.617 175.496 176.117 -0.007 0.000 1.091 90 I CA 1.416 62.763 61.300 0.079 0.000 1.442 90 I CB 1.200 39.265 38.000 0.109 0.000 1.219 90 I HN -0.172 8.067 8.210 0.048 0.000 0.451 91 I N -1.065 119.478 120.570 -0.045 0.000 2.537 91 I HA 0.389 4.452 4.170 -0.178 0.000 0.276 91 I C -2.764 173.314 176.117 -0.066 0.000 1.063 91 I CA -3.061 58.173 61.300 -0.111 0.000 1.144 91 I CB 1.343 39.255 38.000 -0.148 0.000 1.252 91 I HN -0.382 7.825 8.210 -0.004 0.000 0.480 92 P HA 0.063 4.457 4.420 -0.044 0.000 0.272 92 P C -2.093 175.203 177.300 -0.007 0.000 1.248 92 P CA -0.887 62.191 63.100 -0.036 0.000 0.799 92 P CB -0.995 30.686 31.700 -0.031 0.000 0.997 93 P HA -0.172 4.409 4.420 0.011 -0.154 0.272 93 P C -0.654 176.718 177.300 0.120 0.000 1.248 93 P CA 0.036 63.181 63.100 0.075 0.000 0.799 93 P CB 0.905 32.706 31.700 0.168 0.000 0.997 94 H N -4.412 114.666 119.070 0.014 0.000 1.971 94 H HA -0.375 4.196 4.556 0.025 0.000 0.331 94 H C -0.724 174.603 175.328 -0.001 0.000 0.894 94 H CA 1.636 57.692 56.048 0.013 0.000 1.087 94 H CB -2.506 27.261 29.762 0.008 0.000 1.573 94 H HN 0.254 8.386 8.280 -0.246 0.000 0.330 95 A N -1.047 121.802 122.820 0.049 0.000 2.337 95 A HA 0.262 4.589 4.320 0.012 0.000 0.329 95 A C -1.139 176.442 177.584 -0.005 0.000 1.146 95 A CA -1.372 50.665 52.037 -0.001 0.000 0.800 95 A CB 2.590 21.549 19.000 -0.068 0.000 1.220 95 A HN -0.286 7.876 8.150 0.024 0.002 0.472 96 T N 4.167 118.716 114.554 -0.008 0.000 2.909 96 T HA 0.123 4.555 4.350 0.037 -0.060 0.286 96 T C -0.502 174.195 174.700 -0.005 0.000 1.002 96 T CA 0.422 62.532 62.100 0.017 0.000 1.074 96 T CB 1.350 70.232 68.868 0.024 0.000 0.984 96 T HN 0.358 8.948 8.240 -0.013 -0.358 0.495 97 L N 3.391 124.664 121.223 0.083 0.000 2.334 97 L HA 0.394 4.716 4.340 -0.030 0.000 0.273 97 L C -1.639 175.376 176.870 0.241 0.000 1.013 97 L CA -0.976 53.961 54.840 0.161 0.000 0.816 97 L CB 2.666 45.008 42.059 0.471 0.000 1.278 97 L HN -0.052 8.253 8.230 0.125 0.000 0.431 98 V N 0.163 120.187 119.914 0.183 0.000 2.540 98 V HA 0.543 4.949 4.120 0.225 -0.150 0.302 98 V C -1.461 174.674 176.094 0.069 0.000 1.035 98 V CA -1.032 61.367 62.300 0.164 0.000 0.873 98 V CB 2.542 34.422 31.823 0.095 0.000 0.992 98 V HN 0.759 9.050 8.190 0.168 0.000 0.428 99 F N 6.480 126.537 119.950 0.178 0.000 2.496 99 F HA 0.705 5.627 4.527 0.229 -0.257 0.341 99 F C -0.827 175.031 175.800 0.095 0.000 1.134 99 F CA -1.806 56.296 58.000 0.170 0.000 0.968 99 F CB 3.321 42.407 39.000 0.144 0.000 1.205 99 F HN 1.108 9.523 8.300 0.384 0.115 0.436 100 D N 6.480 127.023 120.400 0.238 0.000 2.422 100 D HA 0.285 5.178 4.640 0.119 -0.182 0.227 100 D C -0.484 175.937 176.300 0.201 0.000 1.190 100 D CA 0.513 54.605 54.000 0.154 0.000 0.905 100 D CB -0.088 40.770 40.800 0.096 0.000 1.034 100 D HN 0.773 9.164 8.370 0.199 0.099 0.507 101 V N 4.855 124.848 119.914 0.133 0.000 2.667 101 V HA 0.517 4.955 4.120 0.243 -0.172 0.308 101 V C -1.631 174.493 176.094 0.051 0.000 1.048 101 V CA -1.568 60.792 62.300 0.099 0.000 0.928 101 V CB 3.237 34.973 31.823 -0.145 0.000 1.004 101 V HN 0.561 8.803 8.190 0.087 0.000 0.444 102 E N 4.682 124.933 120.200 0.086 0.000 2.199 102 E HA 0.523 5.024 4.350 0.016 -0.142 0.265 102 E C -2.099 174.534 176.600 0.056 0.000 0.882 102 E CA -1.949 54.482 56.400 0.051 0.000 0.759 102 E CB 3.814 33.547 29.700 0.054 0.000 1.148 102 E HN 0.592 9.049 8.360 0.162 0.000 0.412 103 L N 7.414 128.641 121.223 0.008 0.000 2.261 103 L HA 0.253 4.612 4.340 0.031 0.000 0.289 103 L C -1.389 175.481 176.870 -0.001 0.000 1.059 103 L CA -0.681 54.158 54.840 -0.001 0.000 0.816 103 L CB 0.397 42.427 42.059 -0.048 0.000 1.191 103 L HN 0.650 8.871 8.230 -0.014 0.000 0.431 104 L N 7.522 128.763 121.223 0.029 0.000 2.034 104 L HA -0.038 4.312 4.340 0.017 0.000 0.203 104 L C 0.372 177.237 176.870 -0.009 0.000 1.074 104 L CA 2.465 57.318 54.840 0.022 0.000 0.748 104 L CB 0.544 42.637 42.059 0.057 0.000 0.905 104 L HN 0.831 9.095 8.230 0.056 0.000 0.439 105 K N -5.846 114.544 120.400 -0.016 0.000 2.755 105 K HA 0.075 4.367 4.320 -0.048 0.000 0.294 105 K C -2.937 173.632 176.600 -0.052 0.000 1.060 105 K CA -0.892 55.373 56.287 -0.036 0.000 0.845 105 K CB 3.187 35.672 32.500 -0.026 0.000 1.539 105 K HN -0.624 7.623 8.250 -0.006 0.000 0.379 106 L N -1.120 120.068 121.223 -0.058 0.000 2.334 106 L HA 0.631 5.058 4.340 -0.103 -0.149 0.270 106 L C -0.620 176.212 176.870 -0.063 0.000 1.018 106 L CA -1.268 53.527 54.840 -0.076 0.000 0.811 106 L CB 2.195 44.215 42.059 -0.066 0.000 1.271 106 L HN 0.261 8.461 8.230 -0.049 0.000 0.443 107 E N 0.000 120.154 120.200 -0.076 0.000 2.725 107 E HA 0.000 4.322 4.350 -0.047 0.000 0.291 107 E CA 0.000 56.364 56.400 -0.060 0.000 0.976 107 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 107 E HN 0.000 8.184 8.360 -0.099 0.117 0.440