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 2k48_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHHHHHHGKP IPNPLLGLDS TENLYFQGID PFTMSTLQEL QENITAHEQQ DATA SEQUENCE LVTARQKLKD AEKAVEVDPD DVNKSTLQNR RAAVSTLETK LGELKRQLAD DATA SEQUENCE LVAAQKL 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 4.425 4.480 -0.091 0.000 0.227 1 M C 0.000 176.199 176.300 -0.168 0.000 1.140 1 M CA 0.000 55.176 55.300 -0.206 0.000 0.988 1 M CB 0.000 32.311 32.600 -0.482 0.000 1.302 2 H N -1.697 117.240 119.070 -0.220 0.000 2.649 2 H HA 0.354 4.880 4.556 -0.050 0.000 0.258 2 H C -1.760 173.567 175.328 -0.001 0.000 1.165 2 H CA 0.019 56.033 56.048 -0.056 0.000 1.006 2 H CB -0.009 29.775 29.762 0.035 0.000 1.743 2 H HN 0.536 8.347 8.280 -0.782 0.000 0.609 3 H N -3.513 115.459 119.070 -0.162 0.000 2.966 3 H HA 0.284 4.759 4.556 -0.136 0.000 0.330 3 H C -1.664 173.532 175.328 -0.220 0.000 1.292 3 H CA -1.658 54.252 56.048 -0.230 0.000 1.127 3 H CB 1.127 30.659 29.762 -0.383 0.000 1.863 3 H HN -0.324 7.497 8.280 -0.765 0.000 0.543 4 H N -2.659 116.257 119.070 -0.257 0.000 2.977 4 H HA 0.152 4.543 4.556 -0.275 0.000 0.350 4 H C -1.711 173.170 175.328 -0.744 0.000 1.238 4 H CA -0.817 55.003 56.048 -0.381 0.000 1.124 4 H CB 1.851 31.471 29.762 -0.236 0.000 1.866 4 H HN -0.241 7.615 8.280 -0.707 0.000 0.550 5 H N -0.684 118.258 119.070 -0.212 0.000 2.985 5 H HA 0.249 4.610 4.556 -0.325 0.000 0.360 5 H C -1.099 173.819 175.328 -0.684 0.000 1.221 5 H CA -0.788 55.015 56.048 -0.408 0.000 1.121 5 H CB 3.039 32.599 29.762 -0.337 0.000 1.854 5 H HN 0.741 8.922 8.280 -0.165 0.000 0.551 6 H N -0.356 118.609 119.070 -0.176 0.000 2.865 6 H HA 0.179 4.731 4.556 -0.006 0.000 0.247 6 H C -0.495 174.801 175.328 -0.052 0.000 1.181 6 H CA -0.300 55.704 56.048 -0.074 0.000 0.975 6 H CB 0.762 30.508 29.762 -0.027 0.000 1.899 6 H HN 0.212 8.278 8.280 -0.357 0.000 0.651 7 H N 0.553 119.706 119.070 0.138 0.000 2.836 7 H HA -0.002 4.606 4.556 0.087 0.000 0.368 7 H C 0.609 175.974 175.328 0.062 0.000 1.164 7 H CA 0.621 56.718 56.048 0.082 0.000 1.425 7 H CB 0.675 30.460 29.762 0.039 0.000 1.414 7 H HN -0.072 8.013 8.280 -0.325 0.000 0.614 8 G N -0.123 108.788 108.800 0.184 0.000 2.488 8 G HA2 0.329 4.343 3.960 0.091 0.000 0.301 8 G HA3 0.329 4.345 3.960 0.093 0.000 0.301 8 G C -1.718 173.224 174.900 0.070 0.000 1.339 8 G CA -0.669 44.493 45.100 0.104 0.000 0.803 8 G HN 0.230 8.639 8.290 0.197 0.000 0.482 9 K N 1.011 121.440 120.400 0.048 0.000 2.469 9 K HA 0.311 4.649 4.320 0.030 0.000 0.254 9 K C -2.194 174.422 176.600 0.027 0.000 0.939 9 K CA -1.469 54.836 56.287 0.031 0.000 0.812 9 K CB 1.368 33.881 32.500 0.021 0.000 1.301 9 K HN 0.117 8.396 8.250 0.047 0.000 0.433 10 P HA 0.217 4.649 4.420 0.021 0.000 0.274 10 P C -0.535 176.774 177.300 0.015 0.000 1.256 10 P CA -0.602 62.510 63.100 0.018 0.000 0.795 10 P CB 0.451 32.161 31.700 0.016 0.000 1.038 11 I N -2.958 117.620 120.570 0.013 0.000 2.892 11 I HA 0.175 4.351 4.170 0.011 0.000 0.287 11 I C -1.042 175.080 176.117 0.009 0.000 1.205 11 I CA -1.222 60.085 61.300 0.011 0.000 1.409 11 I CB -0.670 37.336 38.000 0.010 0.000 1.367 11 I HN -0.062 8.156 8.210 0.014 0.000 0.597 12 P HA 0.164 4.588 4.420 0.006 0.000 0.275 12 P C -1.877 175.427 177.300 0.006 0.000 1.266 12 P CA -0.564 62.539 63.100 0.006 0.000 0.793 12 P CB 0.672 32.376 31.700 0.005 0.000 1.074 13 N N -0.784 117.919 118.700 0.005 0.000 2.269 13 N HA 0.173 4.915 4.740 0.005 0.000 0.304 13 N C -2.137 173.376 175.510 0.004 0.000 1.072 13 N CA -2.006 51.047 53.050 0.004 0.000 0.802 13 N CB 1.938 40.428 38.487 0.004 0.000 1.348 13 N HN 0.152 8.534 8.380 0.004 0.000 0.484 14 P HA 0.212 4.633 4.420 0.003 0.000 0.249 14 P C -1.246 176.056 177.300 0.003 0.000 1.737 14 P CA 0.490 63.592 63.100 0.003 0.000 1.128 14 P CB -0.914 30.788 31.700 0.003 0.000 1.942 15 L N 0.752 121.976 121.223 0.003 0.000 3.358 15 L HA 0.217 4.558 4.340 0.002 0.000 0.301 15 L C -0.169 176.702 176.870 0.002 0.000 1.276 15 L CA -0.522 54.319 54.840 0.002 0.000 1.028 15 L CB 0.560 42.620 42.059 0.002 0.000 1.421 15 L HN -0.272 7.913 8.230 0.003 0.046 0.604 16 L N 1.184 122.409 121.223 0.002 0.000 2.578 16 L HA -0.112 4.229 4.340 0.002 0.000 0.279 16 L C 0.801 177.672 176.870 0.002 0.000 1.227 16 L CA 0.991 55.832 54.840 0.002 0.000 0.900 16 L CB 0.082 42.142 42.059 0.002 0.000 1.144 16 L HN -0.466 7.766 8.230 0.002 0.000 0.496 17 G N 2.805 111.606 108.800 0.002 0.000 2.323 17 G HA2 -0.113 3.848 3.960 0.002 0.000 0.291 17 G HA3 -0.113 3.848 3.960 0.002 0.000 0.291 17 G C -2.031 172.870 174.900 0.002 0.000 1.278 17 G CA -0.619 44.482 45.100 0.002 0.000 0.860 17 G HN -0.155 8.136 8.290 0.002 0.000 0.504 18 L N 0.243 121.467 121.223 0.002 0.000 2.584 18 L HA 0.040 4.381 4.340 0.003 0.000 0.272 18 L C -0.436 176.435 176.870 0.002 0.000 1.195 18 L CA 0.972 55.813 54.840 0.002 0.000 0.920 18 L CB 0.504 42.565 42.059 0.002 0.000 1.173 18 L HN -0.191 8.040 8.230 0.002 0.000 0.489 19 D N 3.044 123.446 120.400 0.003 0.000 2.538 19 D HA 0.188 4.830 4.640 0.003 0.000 0.241 19 D C -0.639 175.663 176.300 0.004 0.000 1.297 19 D CA 0.100 54.102 54.000 0.003 0.000 0.804 19 D CB 0.770 41.572 40.800 0.003 0.000 1.122 19 D HN 0.309 8.681 8.370 0.003 0.000 0.519 20 S N -0.906 114.796 115.700 0.005 0.000 2.588 20 S HA 0.454 4.928 4.470 0.006 0.000 0.275 20 S C -1.416 173.188 174.600 0.007 0.000 1.130 20 S CA -0.673 57.531 58.200 0.006 0.000 0.855 20 S CB 2.912 66.116 63.200 0.006 0.000 1.116 20 S HN -0.201 8.111 8.310 0.004 0.000 0.472 21 T N -1.247 113.313 114.554 0.010 0.000 2.812 21 T HA 0.285 4.641 4.350 0.010 0.000 0.294 21 T C -1.496 173.214 174.700 0.017 0.000 1.159 21 T CA -0.643 61.464 62.100 0.012 0.000 1.008 21 T CB 2.984 71.860 68.868 0.012 0.000 1.289 21 T HN 0.124 8.370 8.240 0.011 0.000 0.514 22 E N 0.914 121.126 120.200 0.021 0.000 2.887 22 E HA 0.197 4.565 4.350 0.030 0.000 0.206 22 E C -0.586 176.039 176.600 0.041 0.000 0.983 22 E CA -0.051 56.366 56.400 0.029 0.000 1.141 22 E CB 0.173 29.888 29.700 0.025 0.000 1.061 22 E HN 0.276 8.646 8.360 0.018 0.000 0.468 23 N N 0.386 119.110 118.700 0.040 0.000 2.571 23 N HA -0.166 4.597 4.740 0.039 0.000 0.189 23 N C 0.347 175.912 175.510 0.093 0.000 1.154 23 N CA 0.558 53.637 53.050 0.048 0.000 0.907 23 N CB 0.093 38.599 38.487 0.031 0.000 0.977 23 N HN -0.037 8.362 8.380 0.032 0.000 0.449 24 L N 0.423 121.704 121.223 0.097 0.000 2.601 24 L HA -0.076 4.338 4.340 0.123 0.000 0.277 24 L C -1.487 175.513 176.870 0.215 0.000 1.219 24 L CA 1.487 56.402 54.840 0.124 0.000 0.915 24 L CB -0.371 41.734 42.059 0.078 0.000 1.160 24 L HN -0.091 8.094 8.230 0.072 0.089 0.494 25 Y N 7.788 128.134 120.300 0.077 0.000 2.571 25 Y HA 0.484 5.095 4.550 0.102 0.000 0.341 25 Y C -1.854 174.161 175.900 0.191 0.000 1.076 25 Y CA -0.871 57.290 58.100 0.101 0.000 1.029 25 Y CB 2.539 41.033 38.460 0.057 0.000 1.308 25 Y HN 0.327 8.753 8.280 0.243 0.000 0.461 26 F N 4.370 123.808 119.950 -0.853 0.000 2.668 26 F HA 0.180 4.467 4.527 -0.400 0.000 0.309 26 F C -2.203 173.105 175.800 -0.819 0.000 1.117 26 F CA -0.475 57.157 58.000 -0.613 0.000 0.951 26 F CB 1.834 40.663 39.000 -0.285 0.000 1.323 26 F HN -0.187 7.372 8.300 -1.235 0.000 0.451 27 Q N 1.873 120.849 119.800 -1.373 0.000 2.377 27 Q HA 0.240 4.238 4.340 -0.570 0.000 0.279 27 Q C -1.881 173.600 176.000 -0.864 0.000 1.049 27 Q CA -0.227 55.077 55.803 -0.832 0.000 0.825 27 Q CB 2.277 30.766 28.738 -0.415 0.000 1.401 27 Q HN 0.484 7.514 8.270 -2.068 0.000 0.404 28 G N 2.623 111.184 108.800 -0.398 0.000 2.443 28 G HA2 0.089 3.939 3.960 -0.183 0.000 0.303 28 G HA3 0.089 3.943 3.960 -0.177 0.000 0.303 28 G C -2.186 172.683 174.900 -0.051 0.000 1.613 28 G CA -0.020 44.960 45.100 -0.200 0.000 0.879 28 G HN -0.055 8.077 8.290 -0.263 0.000 0.632 29 I N 0.431 120.998 120.570 -0.005 0.000 2.908 29 I HA 0.157 4.372 4.170 0.074 0.000 0.300 29 I C -1.374 174.795 176.117 0.088 0.000 1.385 29 I CA -0.894 60.443 61.300 0.061 0.000 1.004 29 I CB 2.148 40.194 38.000 0.077 0.000 1.309 29 I HN -0.078 8.119 8.210 -0.021 0.000 0.449 30 D N 5.615 126.111 120.400 0.159 0.000 2.400 30 D HA 0.200 4.910 4.640 0.117 0.000 0.238 30 D C -0.154 176.266 176.300 0.200 0.000 1.157 30 D CA -0.687 53.427 54.000 0.191 0.000 0.889 30 D CB 0.419 41.358 40.800 0.232 0.000 1.199 30 D HN -0.044 8.436 8.370 0.184 0.000 0.436 31 P HA 0.092 4.491 4.420 -0.034 0.000 0.249 31 P C 0.229 177.524 177.300 -0.009 0.000 1.241 31 P CA 0.268 63.383 63.100 0.025 0.000 0.781 31 P CB 0.222 31.935 31.700 0.022 0.000 1.088 32 F N -2.497 117.451 119.950 -0.003 0.000 2.192 32 F HA -0.158 4.368 4.527 -0.002 0.000 0.301 32 F C 1.036 176.834 175.800 -0.003 0.000 1.079 32 F CA 1.713 59.711 58.000 -0.003 0.000 1.303 32 F CB -1.518 37.481 39.000 -0.002 0.000 1.024 32 F HN -0.234 8.238 8.300 0.448 0.097 0.494 33 T N -1.595 112.406 114.554 -0.922 0.000 2.833 33 T HA -0.478 3.569 4.350 -0.506 0.000 0.269 33 T C 1.881 176.427 174.700 -0.257 0.000 1.054 33 T CA 2.915 64.644 62.100 -0.618 0.000 1.135 33 T CB -0.270 68.206 68.868 -0.653 0.000 0.869 33 T HN -0.012 7.434 8.240 -1.284 0.024 0.466 34 M N 0.605 120.093 119.600 -0.187 0.000 2.492 34 M HA -0.011 4.417 4.480 -0.087 0.000 0.255 34 M C 0.983 177.255 176.300 -0.046 0.000 1.139 34 M CA 1.806 57.049 55.300 -0.094 0.000 1.096 34 M CB 0.290 32.843 32.600 -0.078 0.000 1.360 34 M HN -0.152 7.992 8.290 -0.217 0.016 0.480 35 S N 2.380 118.067 115.700 -0.023 0.000 2.382 35 S HA -0.210 4.268 4.470 0.012 0.000 0.228 35 S C 2.075 176.685 174.600 0.017 0.000 1.027 35 S CA 3.867 62.077 58.200 0.018 0.000 0.991 35 S CB -0.534 62.703 63.200 0.062 0.000 0.823 35 S HN 0.036 8.237 8.310 -0.036 0.087 0.469 36 T N 4.189 118.750 114.554 0.013 0.000 2.788 36 T HA -0.267 4.098 4.350 0.025 0.000 0.268 36 T C 1.465 176.158 174.700 -0.010 0.000 1.044 36 T CA 4.561 66.667 62.100 0.010 0.000 1.139 36 T CB -0.223 68.653 68.868 0.013 0.000 0.867 36 T HN 0.094 8.339 8.240 0.004 -0.003 0.454 37 L N 0.102 121.308 121.223 -0.029 0.000 2.012 37 L HA -0.438 3.888 4.340 -0.024 0.000 0.210 37 L C 1.803 178.665 176.870 -0.013 0.000 1.073 37 L CA 3.640 58.465 54.840 -0.025 0.000 0.748 37 L CB -1.126 40.913 42.059 -0.034 0.000 0.891 37 L HN -0.508 7.584 8.230 -0.045 0.111 0.431 38 Q N -2.560 117.235 119.800 -0.009 0.000 2.167 38 Q HA -0.361 3.976 4.340 -0.004 0.000 0.202 38 Q C 2.847 178.850 176.000 0.003 0.000 0.970 38 Q CA 3.226 59.028 55.803 -0.002 0.000 0.855 38 Q CB -0.197 28.541 28.738 0.000 0.000 0.911 38 Q HN 0.307 8.570 8.270 -0.012 0.000 0.438 39 E N 0.988 121.192 120.200 0.006 0.000 2.047 39 E HA -0.249 4.108 4.350 0.011 0.000 0.191 39 E C 2.193 178.796 176.600 0.005 0.000 0.987 39 E CA 2.523 58.928 56.400 0.009 0.000 0.799 39 E CB -0.331 29.377 29.700 0.014 0.000 0.752 39 E HN -0.457 7.907 8.360 0.006 0.000 0.449 40 L N 0.007 121.230 121.223 -0.000 0.000 2.209 40 L HA -0.144 4.192 4.340 -0.007 0.000 0.207 40 L C 1.766 178.634 176.870 -0.003 0.000 1.094 40 L CA 2.306 57.143 54.840 -0.005 0.000 0.790 40 L CB -0.437 41.616 42.059 -0.010 0.000 0.932 40 L HN 0.372 8.493 8.230 -0.001 0.108 0.447 41 Q N -1.050 118.748 119.800 -0.002 0.000 2.224 41 Q HA -0.337 4.004 4.340 0.002 0.000 0.203 41 Q C 2.523 178.528 176.000 0.008 0.000 0.970 41 Q CA 3.576 59.380 55.803 0.001 0.000 0.865 41 Q CB -0.331 28.405 28.738 -0.003 0.000 0.922 41 Q HN 0.515 8.671 8.270 -0.004 0.111 0.445 42 E N 0.448 120.653 120.200 0.009 0.000 2.112 42 E HA -0.256 4.103 4.350 0.016 0.000 0.190 42 E C 2.042 178.657 176.600 0.024 0.000 0.979 42 E CA 2.766 59.175 56.400 0.015 0.000 0.814 42 E CB -0.401 29.307 29.700 0.013 0.000 0.762 42 E HN -0.581 7.767 8.360 0.006 0.016 0.460 43 N N -0.068 118.644 118.700 0.020 0.000 2.120 43 N HA -0.277 4.488 4.740 0.041 0.000 0.188 43 N C 2.005 177.544 175.510 0.047 0.000 1.024 43 N CA 3.415 56.480 53.050 0.025 0.000 0.852 43 N CB -0.073 38.410 38.487 -0.006 0.000 1.003 43 N HN -0.058 8.146 8.380 0.011 0.183 0.424 44 I N -0.948 119.641 120.570 0.031 0.000 2.091 44 I HA -0.526 3.673 4.170 0.048 0.000 0.239 44 I C 1.941 178.093 176.117 0.059 0.000 1.061 44 I CA 4.830 66.155 61.300 0.042 0.000 1.317 44 I CB -0.677 37.336 38.000 0.021 0.000 1.031 44 I HN 0.664 8.771 8.210 0.015 0.112 0.401 45 T N 1.352 115.930 114.554 0.041 0.000 2.746 45 T HA -0.344 4.023 4.350 0.029 0.000 0.267 45 T C 1.698 176.423 174.700 0.040 0.000 1.039 45 T CA 5.087 67.207 62.100 0.033 0.000 1.142 45 T CB -0.462 68.419 68.868 0.022 0.000 0.866 45 T HN -0.525 7.734 8.240 0.031 0.000 0.444 46 A N 2.042 124.895 122.820 0.054 0.000 1.897 46 A HA -0.149 4.189 4.320 0.031 0.000 0.215 46 A C 1.539 179.167 177.584 0.074 0.000 1.181 46 A CA 2.753 54.823 52.037 0.055 0.000 0.620 46 A CB -0.739 18.297 19.000 0.059 0.000 0.821 46 A HN 0.531 8.604 8.150 0.053 0.109 0.443 47 H N -0.612 118.459 119.070 0.001 0.000 2.521 47 H HA -0.173 4.384 4.556 0.001 0.000 0.286 47 H C 2.713 178.041 175.328 0.001 0.000 1.034 47 H CA 3.513 59.562 56.048 0.001 0.000 1.278 47 H CB 0.250 30.013 29.762 0.002 0.000 1.386 47 H HN 0.355 8.646 8.280 0.198 0.108 0.567 48 E N -0.357 119.884 120.200 0.068 0.000 2.076 48 E HA -0.287 4.077 4.350 0.023 0.000 0.190 48 E C 2.174 178.768 176.600 -0.010 0.000 0.979 48 E CA 3.122 59.536 56.400 0.024 0.000 0.807 48 E CB 0.100 29.816 29.700 0.026 0.000 0.761 48 E HN 0.330 8.530 8.360 0.089 0.213 0.454 49 Q N -0.169 119.626 119.800 -0.008 0.000 2.119 49 Q HA -0.316 4.014 4.340 -0.016 0.000 0.201 49 Q C 2.778 178.751 176.000 -0.045 0.000 0.972 49 Q CA 3.405 59.196 55.803 -0.019 0.000 0.847 49 Q CB 0.038 28.771 28.738 -0.008 0.000 0.903 49 Q HN 0.283 8.450 8.270 0.008 0.108 0.433 50 Q N -0.854 118.900 119.800 -0.077 0.000 2.291 50 Q HA -0.273 4.011 4.340 -0.094 0.000 0.205 50 Q C 2.586 178.497 176.000 -0.148 0.000 0.970 50 Q CA 3.102 58.825 55.803 -0.133 0.000 0.876 50 Q CB -0.299 28.302 28.738 -0.229 0.000 0.935 50 Q HN 0.329 8.448 8.270 -0.065 0.112 0.455 51 L N 0.385 121.533 121.223 -0.125 0.000 2.095 51 L HA -0.168 4.111 4.340 -0.102 0.000 0.204 51 L C 1.105 177.946 176.870 -0.048 0.000 1.080 51 L CA 2.798 57.587 54.840 -0.084 0.000 0.759 51 L CB -0.436 41.593 42.059 -0.050 0.000 0.914 51 L HN -0.514 7.491 8.230 -0.105 0.161 0.439 52 V N -1.964 117.929 119.914 -0.035 0.000 2.343 52 V HA -0.463 3.645 4.120 -0.019 0.000 0.247 52 V C 1.525 177.603 176.094 -0.027 0.000 1.051 52 V CA 4.741 67.026 62.300 -0.024 0.000 1.036 52 V CB -0.563 31.250 31.823 -0.016 0.000 0.654 52 V HN 0.459 8.523 8.190 -0.034 0.106 0.451 53 T N 2.744 117.277 114.554 -0.035 0.000 2.777 53 T HA -0.383 3.952 4.350 -0.025 0.000 0.266 53 T C 1.576 176.253 174.700 -0.037 0.000 1.040 53 T CA 5.272 67.352 62.100 -0.034 0.000 1.141 53 T CB -0.721 68.124 68.868 -0.038 0.000 0.868 53 T HN 0.222 8.327 8.240 -0.041 0.110 0.444 54 A N 1.250 124.040 122.820 -0.050 0.000 1.972 54 A HA -0.271 4.025 4.320 -0.040 0.000 0.219 54 A C 2.133 179.699 177.584 -0.029 0.000 1.169 54 A CA 2.966 54.976 52.037 -0.045 0.000 0.635 54 A CB -0.774 18.190 19.000 -0.060 0.000 0.810 54 A HN 0.168 8.085 8.150 -0.065 0.194 0.446 55 R N -1.989 118.496 120.500 -0.026 0.000 2.073 55 R HA -0.347 3.984 4.340 -0.015 0.000 0.234 55 R C 2.473 178.764 176.300 -0.015 0.000 1.134 55 R CA 1.939 58.028 56.100 -0.017 0.000 0.952 55 R CB -1.201 29.090 30.300 -0.014 0.000 0.850 55 R HN 0.289 8.356 8.270 -0.030 0.185 0.433 56 Q N 0.192 119.982 119.800 -0.016 0.000 2.167 56 Q HA -0.237 4.096 4.340 -0.011 0.000 0.202 56 Q C 2.431 178.423 176.000 -0.014 0.000 0.970 56 Q CA 3.195 58.990 55.803 -0.014 0.000 0.855 56 Q CB -0.331 28.398 28.738 -0.014 0.000 0.911 56 Q HN 0.332 8.415 8.270 -0.019 0.175 0.438 57 K N 0.093 120.483 120.400 -0.017 0.000 2.103 57 K HA -0.183 4.130 4.320 -0.013 0.000 0.204 57 K C 2.560 179.153 176.600 -0.012 0.000 1.052 57 K CA 1.789 58.067 56.287 -0.015 0.000 0.945 57 K CB -0.612 31.877 32.500 -0.019 0.000 0.722 57 K HN 0.440 8.484 8.250 -0.020 0.193 0.443 58 L N -0.713 120.502 121.223 -0.013 0.000 2.093 58 L HA -0.125 4.209 4.340 -0.009 0.000 0.208 58 L C 1.027 177.892 176.870 -0.008 0.000 1.085 58 L CA 3.655 58.489 54.840 -0.010 0.000 0.755 58 L CB -0.959 41.094 42.059 -0.009 0.000 0.904 58 L HN 0.243 8.464 8.230 -0.015 0.000 0.435 59 K N -0.486 119.909 120.400 -0.008 0.000 2.148 59 K HA -0.296 4.021 4.320 -0.006 0.000 0.204 59 K C 1.847 178.443 176.600 -0.006 0.000 1.050 59 K CA 2.955 59.238 56.287 -0.007 0.000 0.942 59 K CB -0.962 31.534 32.500 -0.007 0.000 0.724 59 K HN 0.378 8.516 8.250 -0.010 0.107 0.446 60 D N -0.570 119.826 120.400 -0.007 0.000 2.224 60 D HA -0.163 4.474 4.640 -0.005 0.000 0.205 60 D C 1.113 177.410 176.300 -0.005 0.000 0.965 60 D CA 2.537 56.533 54.000 -0.006 0.000 0.852 60 D CB -0.058 40.738 40.800 -0.007 0.000 0.947 60 D HN -0.255 8.032 8.370 -0.008 0.078 0.494 61 A N -1.229 121.588 122.820 -0.006 0.000 1.975 61 A HA -0.223 4.094 4.320 -0.004 0.000 0.215 61 A C 1.609 179.191 177.584 -0.004 0.000 1.170 61 A CA 2.506 54.540 52.037 -0.005 0.000 0.656 61 A CB 0.117 19.114 19.000 -0.005 0.000 0.821 61 A HN -0.367 7.676 8.150 -0.007 0.103 0.449 62 E N -1.195 119.002 120.200 -0.004 0.000 2.106 62 E HA -0.398 3.950 4.350 -0.003 0.000 0.192 62 E C 2.282 178.881 176.600 -0.003 0.000 0.984 62 E CA 2.947 59.344 56.400 -0.003 0.000 0.806 62 E CB -0.118 29.580 29.700 -0.004 0.000 0.750 62 E HN 0.283 8.566 8.360 -0.005 0.074 0.458 63 K N -0.698 119.700 120.400 -0.004 0.000 2.281 63 K HA -0.265 4.053 4.320 -0.003 0.000 0.203 63 K C 1.672 178.271 176.600 -0.003 0.000 1.046 63 K CA 2.471 58.756 56.287 -0.003 0.000 0.938 63 K CB -0.600 31.898 32.500 -0.004 0.000 0.737 63 K HN 0.109 8.245 8.250 -0.004 0.111 0.458 64 A N -1.610 121.208 122.820 -0.003 0.000 1.878 64 A HA -0.049 4.270 4.320 -0.002 0.000 0.213 64 A C 1.670 179.253 177.584 -0.002 0.000 1.192 64 A CA 2.619 54.654 52.037 -0.003 0.000 0.619 64 A CB -0.774 18.224 19.000 -0.003 0.000 0.837 64 A HN -0.698 7.263 8.150 -0.003 0.187 0.446 65 V N -1.025 118.888 119.914 -0.002 0.000 2.913 65 V HA -0.355 3.764 4.120 -0.002 0.000 0.260 65 V C 1.350 177.443 176.094 -0.002 0.000 1.098 65 V CA 2.822 65.121 62.300 -0.002 0.000 1.121 65 V CB 0.171 31.993 31.823 -0.002 0.000 0.714 65 V HN -0.292 7.897 8.190 -0.002 0.000 0.487 66 E N 0.426 120.625 120.200 -0.002 0.000 2.051 66 E HA -0.234 4.115 4.350 -0.002 0.000 0.192 66 E C 1.341 177.940 176.600 -0.002 0.000 0.991 66 E CA 2.432 58.831 56.400 -0.002 0.000 0.799 66 E CB 0.085 29.783 29.700 -0.002 0.000 0.748 66 E HN -0.038 8.303 8.360 -0.002 0.018 0.449 67 V N -4.745 115.168 119.914 -0.002 0.000 2.599 67 V HA 0.094 4.213 4.120 -0.001 0.000 0.245 67 V C 0.491 176.584 176.094 -0.001 0.000 1.046 67 V CA 1.227 63.526 62.300 -0.002 0.000 1.065 67 V CB 1.216 33.038 31.823 -0.002 0.000 0.703 67 V HN -0.773 7.330 8.190 -0.002 0.085 0.464 68 D N -1.083 119.316 120.400 -0.001 0.000 2.668 68 D HA 0.418 5.058 4.640 -0.001 0.000 0.247 68 D C -2.177 174.123 176.300 -0.001 0.000 1.268 68 D CA -2.140 51.859 54.000 -0.001 0.000 0.842 68 D CB 0.680 41.479 40.800 -0.001 0.000 1.399 68 D HN 0.028 8.397 8.370 -0.002 0.000 0.530 69 P HA 0.029 4.449 4.420 -0.001 0.000 0.251 69 P C -1.353 175.946 177.300 -0.001 0.000 1.624 69 P CA -0.223 62.876 63.100 -0.001 0.000 0.907 69 P CB -1.147 30.552 31.700 -0.001 0.000 1.867 70 D N 1.515 121.914 120.400 -0.001 0.000 2.339 70 D HA -0.070 4.570 4.640 -0.001 0.000 0.245 70 D C 0.786 177.085 176.300 -0.001 0.000 1.115 70 D CA -0.379 53.621 54.000 -0.001 0.000 0.917 70 D CB 1.863 42.662 40.800 -0.001 0.000 1.192 70 D HN -0.130 8.165 8.370 -0.001 0.074 0.428 71 D N 1.958 122.358 120.400 -0.000 0.000 2.265 71 D HA -0.317 4.322 4.640 -0.000 0.000 0.208 71 D C 1.864 178.164 176.300 -0.000 0.000 0.977 71 D CA 3.169 57.169 54.000 -0.000 0.000 0.871 71 D CB 0.224 41.024 40.800 -0.000 0.000 0.925 71 D HN 0.409 8.779 8.370 -0.000 0.000 0.485 72 V N 0.521 120.435 119.914 -0.000 0.000 2.358 72 V HA -0.380 3.740 4.120 -0.000 0.000 0.246 72 V C 0.984 177.077 176.094 -0.001 0.000 1.047 72 V CA 3.086 65.386 62.300 -0.001 0.000 1.035 72 V CB 0.032 31.855 31.823 -0.001 0.000 0.658 72 V HN -0.246 7.906 8.190 -0.000 0.038 0.452 73 N N -1.216 117.483 118.700 -0.001 0.000 2.381 73 N HA -0.225 4.514 4.740 -0.002 0.000 0.182 73 N C 2.582 178.091 175.510 -0.002 0.000 1.025 73 N CA 2.850 55.899 53.050 -0.002 0.000 0.888 73 N CB -0.209 38.276 38.487 -0.002 0.000 0.965 73 N HN 0.033 8.293 8.380 -0.001 0.119 0.438 74 K N -0.156 120.243 120.400 -0.001 0.000 2.116 74 K HA -0.175 4.144 4.320 -0.002 0.000 0.203 74 K C 1.966 178.565 176.600 -0.001 0.000 1.052 74 K CA 3.321 59.608 56.287 -0.001 0.000 0.952 74 K CB -0.259 32.240 32.500 -0.001 0.000 0.729 74 K HN -0.697 7.534 8.250 -0.001 0.018 0.446 75 S N 1.365 117.065 115.700 -0.001 0.000 2.387 75 S HA -0.171 4.299 4.470 -0.000 0.000 0.226 75 S C 1.953 176.552 174.600 -0.001 0.000 1.026 75 S CA 3.765 61.964 58.200 -0.001 0.000 0.972 75 S CB -0.310 62.890 63.200 -0.000 0.000 0.814 75 S HN 0.045 8.277 8.310 -0.001 0.077 0.477 76 T N 5.135 119.689 114.554 -0.001 0.000 2.881 76 T HA -0.367 3.982 4.350 -0.002 0.000 0.270 76 T C 1.457 176.155 174.700 -0.003 0.000 1.068 76 T CA 4.426 66.525 62.100 -0.002 0.000 1.131 76 T CB -0.168 68.699 68.868 -0.002 0.000 0.871 76 T HN 0.568 8.690 8.240 -0.001 0.117 0.479 77 L N 1.764 122.985 121.223 -0.003 0.000 2.005 77 L HA -0.292 4.046 4.340 -0.004 0.000 0.207 77 L C 1.168 178.037 176.870 -0.003 0.000 1.072 77 L CA 3.534 58.372 54.840 -0.003 0.000 0.744 77 L CB -0.896 41.161 42.059 -0.003 0.000 0.895 77 L HN -0.454 7.659 8.230 -0.002 0.116 0.433 78 Q N -2.759 117.040 119.800 -0.002 0.000 2.234 78 Q HA -0.411 3.928 4.340 -0.001 0.000 0.206 78 Q C 2.813 178.812 176.000 -0.001 0.000 0.980 78 Q CA 3.260 59.062 55.803 -0.001 0.000 0.869 78 Q CB -0.436 28.302 28.738 -0.000 0.000 0.912 78 Q HN -0.355 7.852 8.270 -0.001 0.062 0.436 79 N N -0.096 118.603 118.700 -0.001 0.000 2.135 79 N HA -0.253 4.487 4.740 0.000 0.000 0.186 79 N C 1.978 177.486 175.510 -0.003 0.000 1.027 79 N CA 3.202 56.251 53.050 -0.001 0.000 0.849 79 N CB 0.201 38.688 38.487 -0.001 0.000 1.002 79 N HN -0.089 8.182 8.380 -0.001 0.108 0.425 80 R N -0.197 120.299 120.500 -0.005 0.000 2.075 80 R HA -0.236 4.098 4.340 -0.011 0.000 0.232 80 R C 2.366 178.661 176.300 -0.009 0.000 1.126 80 R CA 2.208 58.303 56.100 -0.009 0.000 0.963 80 R CB -0.514 29.780 30.300 -0.009 0.000 0.858 80 R HN -0.196 7.993 8.270 -0.005 0.078 0.435 81 R N -0.372 120.124 120.500 -0.006 0.000 2.152 81 R HA -0.244 4.092 4.340 -0.006 0.000 0.232 81 R C 1.963 178.262 176.300 -0.002 0.000 1.117 81 R CA 3.163 59.261 56.100 -0.005 0.000 0.981 81 R CB -0.183 30.115 30.300 -0.003 0.000 0.870 81 R HN 0.576 8.735 8.270 -0.005 0.108 0.451 82 A N -1.544 121.276 122.820 -0.001 0.000 1.968 82 A HA -0.123 4.200 4.320 0.004 0.000 0.217 82 A C 1.615 179.200 177.584 0.003 0.000 1.169 82 A CA 2.593 54.632 52.037 0.002 0.000 0.638 82 A CB -0.987 18.015 19.000 0.003 0.000 0.812 82 A HN -0.171 7.764 8.150 -0.002 0.215 0.446 83 A N -0.188 122.630 122.820 -0.004 0.000 1.873 83 A HA -0.283 4.036 4.320 -0.002 0.000 0.215 83 A C 1.698 179.273 177.584 -0.015 0.000 1.186 83 A CA 2.743 54.773 52.037 -0.011 0.000 0.616 83 A CB -0.793 18.193 19.000 -0.024 0.000 0.823 83 A HN -0.325 7.727 8.150 -0.006 0.095 0.442 84 V N -1.138 118.767 119.914 -0.016 0.000 2.380 84 V HA -0.582 3.524 4.120 -0.024 0.000 0.251 84 V C 1.944 178.039 176.094 0.001 0.000 1.063 84 V CA 4.956 67.248 62.300 -0.013 0.000 1.055 84 V CB -0.512 31.304 31.823 -0.011 0.000 0.657 84 V HN -0.065 8.116 8.190 -0.015 0.000 0.455 85 S N -1.217 114.487 115.700 0.007 0.000 2.383 85 S HA -0.319 4.159 4.470 0.014 0.000 0.227 85 S C 2.193 176.810 174.600 0.027 0.000 1.026 85 S CA 3.485 61.693 58.200 0.015 0.000 0.981 85 S CB -0.602 62.605 63.200 0.011 0.000 0.818 85 S HN -0.098 8.129 8.310 0.003 0.084 0.472 86 T N 5.754 120.327 114.554 0.032 0.000 2.622 86 T HA -0.429 3.955 4.350 0.056 0.000 0.266 86 T C 1.930 176.694 174.700 0.107 0.000 1.047 86 T CA 4.981 67.118 62.100 0.061 0.000 1.159 86 T CB -0.059 68.845 68.868 0.059 0.000 0.863 86 T HN 0.054 8.122 8.240 0.021 0.184 0.422 87 L N 0.476 121.746 121.223 0.079 0.000 2.046 87 L HA -0.115 4.333 4.340 0.180 0.000 0.208 87 L C 2.659 179.593 176.870 0.107 0.000 1.077 87 L CA 3.292 58.180 54.840 0.079 0.000 0.747 87 L CB -1.122 40.898 42.059 -0.065 0.000 0.896 87 L HN 0.564 8.704 8.230 0.029 0.108 0.432 88 E N -1.127 119.107 120.200 0.056 0.000 2.072 88 E HA -0.268 4.108 4.350 0.043 0.000 0.191 88 E C 2.747 179.374 176.600 0.045 0.000 0.985 88 E CA 3.299 59.725 56.400 0.043 0.000 0.801 88 E CB -0.227 29.488 29.700 0.024 0.000 0.750 88 E HN 0.470 8.741 8.360 0.036 0.111 0.452 89 T N 2.426 117.006 114.554 0.045 0.000 2.684 89 T HA -0.375 3.989 4.350 0.024 0.000 0.267 89 T C 1.968 176.688 174.700 0.034 0.000 1.036 89 T CA 4.592 66.712 62.100 0.034 0.000 1.148 89 T CB -0.304 68.582 68.868 0.030 0.000 0.863 89 T HN 0.037 8.305 8.240 0.046 0.000 0.436 90 K N 2.120 122.555 120.400 0.058 0.000 1.987 90 K HA -0.278 4.027 4.320 -0.024 0.000 0.216 90 K C 2.270 178.888 176.600 0.030 0.000 1.051 90 K CA 2.737 59.039 56.287 0.024 0.000 0.942 90 K CB -0.437 32.073 32.500 0.016 0.000 0.722 90 K HN -0.028 8.170 8.250 0.092 0.107 0.444 91 L N -2.162 119.109 121.223 0.081 0.000 2.191 91 L HA -0.191 4.177 4.340 0.047 0.000 0.212 91 L C 2.503 179.389 176.870 0.028 0.000 1.103 91 L CA 2.739 57.615 54.840 0.059 0.000 0.769 91 L CB -1.138 40.965 42.059 0.075 0.000 0.908 91 L HN 0.380 8.575 8.230 0.130 0.113 0.438 92 G N -0.896 107.917 108.800 0.023 0.000 2.414 92 G HA2 -0.375 3.592 3.960 0.011 0.000 0.215 92 G HA3 -0.375 3.592 3.960 0.011 0.000 0.215 92 G C 0.938 175.840 174.900 0.004 0.000 1.188 92 G CA 2.117 47.224 45.100 0.012 0.000 0.783 92 G HN 0.287 8.586 8.290 0.030 0.009 0.537 93 E N 2.268 122.467 120.200 -0.000 0.000 2.153 93 E HA -0.296 4.050 4.350 -0.007 0.000 0.194 93 E C 2.285 178.874 176.600 -0.017 0.000 0.988 93 E CA 2.431 58.825 56.400 -0.010 0.000 0.811 93 E CB -0.390 29.301 29.700 -0.014 0.000 0.746 93 E HN -0.237 8.126 8.360 0.004 0.000 0.466 94 L N 0.936 122.147 121.223 -0.020 0.000 2.049 94 L HA -0.155 4.164 4.340 -0.035 0.000 0.203 94 L C 1.791 178.654 176.870 -0.012 0.000 1.074 94 L CA 3.329 58.154 54.840 -0.026 0.000 0.749 94 L CB 0.106 42.145 42.059 -0.034 0.000 0.907 94 L HN 0.610 8.699 8.230 -0.014 0.132 0.439 95 K N -1.221 119.178 120.400 -0.002 0.000 2.209 95 K HA -0.377 3.942 4.320 -0.001 0.000 0.204 95 K C 2.525 179.122 176.600 -0.004 0.000 1.048 95 K CA 3.688 59.975 56.287 -0.000 0.000 0.940 95 K CB -0.397 32.106 32.500 0.005 0.000 0.729 95 K HN 0.205 8.337 8.250 0.003 0.120 0.451 96 R N -0.615 119.881 120.500 -0.005 0.000 2.093 96 R HA -0.189 4.147 4.340 -0.007 0.000 0.224 96 R C 1.993 178.287 176.300 -0.010 0.000 1.101 96 R CA 2.422 58.518 56.100 -0.007 0.000 0.979 96 R CB -0.688 29.609 30.300 -0.006 0.000 0.877 96 R HN -0.068 8.194 8.270 -0.004 0.006 0.441 97 Q N -0.118 119.674 119.800 -0.013 0.000 2.061 97 Q HA -0.336 3.996 4.340 -0.013 0.000 0.204 97 Q C 2.564 178.555 176.000 -0.015 0.000 0.984 97 Q CA 3.361 59.155 55.803 -0.015 0.000 0.846 97 Q CB -0.268 28.459 28.738 -0.018 0.000 0.902 97 Q HN -0.256 7.816 8.270 -0.014 0.190 0.421 98 L N -0.632 120.583 121.223 -0.014 0.000 1.989 98 L HA -0.395 3.934 4.340 -0.018 0.000 0.211 98 L C 1.699 178.560 176.870 -0.015 0.000 1.071 98 L CA 3.480 58.311 54.840 -0.015 0.000 0.749 98 L CB -0.587 41.465 42.059 -0.011 0.000 0.890 98 L HN 0.385 8.607 8.230 -0.013 0.000 0.431 99 A N -2.658 120.155 122.820 -0.012 0.000 2.076 99 A HA -0.409 3.903 4.320 -0.013 0.000 0.220 99 A C 2.551 180.126 177.584 -0.015 0.000 1.160 99 A CA 2.988 55.018 52.037 -0.012 0.000 0.653 99 A CB -1.064 17.931 19.000 -0.009 0.000 0.801 99 A HN 0.158 8.192 8.150 -0.010 0.110 0.455 100 D N -0.354 120.037 120.400 -0.015 0.000 2.149 100 D HA -0.149 4.482 4.640 -0.016 0.000 0.206 100 D C 1.510 177.795 176.300 -0.025 0.000 0.967 100 D CA 2.460 56.450 54.000 -0.017 0.000 0.848 100 D CB 0.419 41.211 40.800 -0.013 0.000 0.998 100 D HN -0.513 7.731 8.370 -0.014 0.117 0.474 101 L N -0.873 120.333 121.223 -0.027 0.000 1.990 101 L HA -0.328 3.984 4.340 -0.047 0.000 0.213 101 L C 1.812 178.654 176.870 -0.045 0.000 1.072 101 L CA 2.890 57.707 54.840 -0.039 0.000 0.755 101 L CB 0.196 42.235 42.059 -0.033 0.000 0.889 101 L HN -0.013 8.094 8.230 -0.022 0.110 0.432 102 V N -2.715 117.178 119.914 -0.034 0.000 2.358 102 V HA -0.371 3.869 4.120 -0.037 -0.142 0.246 102 V C 1.772 177.846 176.094 -0.034 0.000 1.047 102 V CA 3.746 66.027 62.300 -0.033 0.000 1.035 102 V CB -0.515 31.294 31.823 -0.023 0.000 0.658 102 V HN 0.595 8.655 8.190 -0.028 0.114 0.452 103 A N -3.729 119.073 122.820 -0.030 0.000 2.248 103 A HA -0.082 4.222 4.320 -0.026 0.000 0.210 103 A C -0.113 177.450 177.584 -0.035 0.000 1.174 103 A CA 1.665 53.686 52.037 -0.028 0.000 0.750 103 A CB -0.855 18.132 19.000 -0.022 0.000 0.780 103 A HN -0.467 7.667 8.150 -0.027 0.000 0.478 104 A N -3.342 119.450 122.820 -0.047 0.000 2.390 104 A HA 0.186 4.473 4.320 -0.055 0.000 0.225 104 A C 1.448 178.982 177.584 -0.084 0.000 1.232 104 A CA 0.603 52.602 52.037 -0.064 0.000 0.964 104 A CB 1.170 20.127 19.000 -0.071 0.000 1.064 104 A HN -0.337 7.558 8.150 -0.048 0.226 0.525 105 Q N 0.441 120.196 119.800 -0.075 0.000 2.291 105 Q HA -0.265 4.015 4.340 -0.100 0.000 0.206 105 Q C 1.366 177.330 176.000 -0.061 0.000 0.976 105 Q CA 2.312 58.069 55.803 -0.076 0.000 0.875 105 Q CB -0.501 28.201 28.738 -0.061 0.000 0.927 105 Q HN -0.095 8.020 8.270 -0.063 0.117 0.450 106 K N -1.704 118.667 120.400 -0.049 0.000 2.097 106 K HA -0.159 4.141 4.320 -0.034 0.000 0.206 106 K C 0.312 176.888 176.600 -0.040 0.000 1.049 106 K CA 1.021 57.285 56.287 -0.039 0.000 0.933 106 K CB -0.143 32.338 32.500 -0.032 0.000 0.717 106 K HN -0.328 7.851 8.250 -0.049 0.041 0.442 107 L N 0.000 121.194 121.223 -0.049 0.000 2.949 107 L HA 0.000 4.321 4.340 -0.032 0.000 0.249 107 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 107 L CB 0.000 42.031 42.059 -0.047 0.000 0.961 107 L HN 0.000 8.031 8.230 -0.058 0.164 0.502