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 1lxg_5_A DATA FIRST_RESID 1 DATA SEQUENCE IRcFITPDIT SKDcPNGHVc YTKTWcDAFc SIRGKRVDLG cAATcPTVKT DATA SEQUENCE GVDIQccSTD NcNPFPTRKR P 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 I HA 0.000 4.199 4.170 0.048 0.000 0.000 1 I C 0.000 176.155 176.117 0.063 0.000 0.000 1 I CA 0.000 61.334 61.300 0.058 0.000 0.000 1 I CB 0.000 38.035 38.000 0.059 0.000 0.000 2 R N 0.618 121.155 120.500 0.061 0.000 2.557 2 R HA -0.363 4.020 4.340 0.072 0.000 0.289 2 R C -1.464 174.892 176.300 0.093 0.000 1.001 2 R CA 0.783 56.924 56.100 0.068 0.000 0.869 2 R CB -3.040 27.288 30.300 0.047 0.000 2.320 2 R HN -0.028 8.275 8.270 0.056 0.000 0.517 3 c N -0.159 118.518 118.600 0.129 0.000 2.524 3 c HA 0.079 4.738 4.570 0.147 0.000 0.284 3 c C -1.139 173.152 174.090 0.335 0.000 1.346 3 c CA -0.618 55.819 56.329 0.179 0.000 1.739 3 c CB -0.034 42.562 42.510 0.143 0.000 2.119 3 c HN 0.407 8.711 8.230 0.123 0.000 0.501 4 F N -2.007 117.960 119.950 0.028 0.000 1.939 4 F HA 0.315 5.131 4.527 0.027 -0.273 0.225 4 F C -1.173 174.638 175.800 0.018 0.000 1.213 4 F CA -0.009 58.006 58.000 0.025 0.000 1.303 4 F CB 2.674 41.690 39.000 0.027 0.000 1.808 4 F HN -0.590 7.878 8.300 0.281 0.000 0.329 5 I N -2.037 118.658 120.570 0.209 0.000 2.908 5 I HA 0.318 4.508 4.170 0.033 0.000 0.319 5 I C -1.824 174.344 176.117 0.085 0.000 1.471 5 I CA -1.066 60.285 61.300 0.084 0.000 0.809 5 I CB -0.682 37.351 38.000 0.056 0.000 2.186 5 I HN -0.007 8.396 8.210 0.322 0.000 0.607 6 T N 0.006 114.609 114.554 0.081 0.000 0.541 6 T HA -0.165 4.220 4.350 0.058 0.000 0.774 6 T C -2.595 172.147 174.700 0.069 0.000 0.992 6 T CA 0.292 62.429 62.100 0.062 0.000 4.077 6 T CB -0.495 68.397 68.868 0.041 0.000 2.303 6 T HN -0.080 8.213 8.240 0.088 0.000 0.398 7 P HA 0.065 4.519 4.420 0.057 0.000 0.287 7 P C -0.356 176.968 177.300 0.039 0.000 1.307 7 P CA 0.057 63.188 63.100 0.051 0.000 0.777 7 P CB 0.605 32.333 31.700 0.047 0.000 0.883 8 D N -0.110 120.312 120.400 0.037 0.000 4.565 8 D HA -0.568 4.087 4.640 0.025 0.000 0.225 8 D C 0.378 176.693 176.300 0.025 0.000 0.678 8 D CA 2.716 56.733 54.000 0.027 0.000 1.701 8 D CB -1.440 39.372 40.800 0.020 0.000 1.028 8 D HN 0.140 8.534 8.370 0.041 0.000 0.400 9 I N 0.691 121.274 120.570 0.021 0.000 3.161 9 I HA -0.203 3.976 4.170 0.014 0.000 0.284 9 I C 0.115 176.244 176.117 0.021 0.000 1.252 9 I CA 0.683 61.994 61.300 0.017 0.000 1.374 9 I CB 0.564 38.573 38.000 0.014 0.000 1.359 9 I HN -0.143 8.066 8.210 0.021 0.013 0.606 10 T N -1.187 113.376 114.554 0.016 0.000 2.732 10 T HA -0.209 4.153 4.350 0.020 0.000 0.261 10 T C 0.396 175.105 174.700 0.014 0.000 1.040 10 T CA 2.195 64.304 62.100 0.015 0.000 1.145 10 T CB 0.485 69.359 68.868 0.009 0.000 0.866 10 T HN -0.087 8.161 8.240 0.012 0.000 0.427 11 S N -0.726 114.981 115.700 0.011 0.000 2.666 11 S HA -0.172 4.303 4.470 0.009 0.000 0.279 11 S C -0.958 173.650 174.600 0.013 0.000 1.149 11 S CA -0.524 57.682 58.200 0.010 0.000 1.020 11 S CB 0.405 63.609 63.200 0.006 0.000 1.127 11 S HN -0.485 7.830 8.310 0.010 0.000 0.537 12 K N 0.645 121.053 120.400 0.012 0.000 6.536 12 K HA -0.256 4.072 4.320 0.013 0.000 0.703 12 K C -1.990 174.622 176.600 0.020 0.000 1.892 12 K CA 0.684 56.980 56.287 0.014 0.000 1.651 12 K CB -0.643 31.865 32.500 0.014 0.000 1.852 12 K HN 0.176 8.432 8.250 0.009 0.000 0.324 13 D N -0.511 119.901 120.400 0.021 0.000 2.362 13 D HA -0.033 4.627 4.640 0.033 0.000 0.238 13 D C 0.165 176.485 176.300 0.032 0.000 1.212 13 D CA 0.291 54.308 54.000 0.029 0.000 0.902 13 D CB 0.999 41.815 40.800 0.027 0.000 1.180 13 D HN -0.229 8.152 8.370 0.018 0.000 0.445 14 c N 2.006 120.631 118.600 0.041 0.000 2.482 14 c HA 0.226 4.819 4.570 0.038 0.000 0.378 14 c C -1.300 172.813 174.090 0.039 0.000 1.284 14 c CA -3.174 53.181 56.329 0.043 0.000 1.826 14 c CB 0.183 42.726 42.510 0.054 0.000 2.473 14 c HN 0.306 8.564 8.230 0.047 0.000 0.562 15 P HA 0.109 4.546 4.420 0.028 0.000 0.256 15 P C -1.878 175.440 177.300 0.029 0.000 1.384 15 P CA 0.194 63.311 63.100 0.028 0.000 0.879 15 P CB -0.815 30.898 31.700 0.021 0.000 1.403 16 N N -0.677 118.046 118.700 0.038 0.000 2.905 16 N HA 0.026 4.788 4.740 0.037 0.000 0.255 16 N C -2.106 173.435 175.510 0.052 0.000 1.199 16 N CA 1.077 54.150 53.050 0.039 0.000 0.911 16 N CB 1.345 39.851 38.487 0.030 0.000 1.550 16 N HN -0.918 7.380 8.380 0.042 0.107 0.599 17 G N 4.525 113.365 108.800 0.067 0.000 3.021 17 G HA2 -0.023 4.122 3.960 0.068 0.000 0.243 17 G HA3 -0.023 3.982 3.960 0.074 0.000 0.243 17 G C -2.432 172.537 174.900 0.115 0.000 3.652 17 G CA 0.456 45.603 45.100 0.079 0.000 0.499 17 G HN -0.110 8.222 8.290 0.070 0.000 0.342 18 H N 2.105 121.175 119.070 0.000 0.000 2.457 18 H HA -0.109 4.453 4.556 0.009 0.000 0.294 18 H C -0.498 174.835 175.328 0.009 0.000 1.064 18 H CA 2.050 58.098 56.048 0.000 0.000 1.330 18 H CB 0.788 30.540 29.762 -0.017 0.000 1.395 18 H HN 0.046 8.429 8.280 0.171 0.000 0.541 19 V N -4.525 115.354 119.914 -0.058 0.000 2.577 19 V HA 0.233 4.274 4.120 -0.131 0.000 0.303 19 V C -1.315 174.793 176.094 0.022 0.000 1.042 19 V CA -2.892 59.352 62.300 -0.094 0.000 0.872 19 V CB 1.425 33.166 31.823 -0.136 0.000 0.998 19 V HN -0.441 7.732 8.190 0.016 0.026 0.423 20 c N 7.522 126.149 118.600 0.045 0.000 2.996 20 c HA -0.088 4.521 4.570 0.065 0.000 0.419 20 c C -0.449 173.671 174.090 0.050 0.000 1.081 20 c CA -0.115 56.246 56.329 0.053 0.000 1.160 20 c CB -2.862 39.698 42.510 0.084 0.000 1.687 20 c HN 0.518 8.768 8.230 0.033 0.000 0.575 21 Y N 9.517 129.770 120.300 -0.078 0.000 2.683 21 Y HA -0.163 4.341 4.550 -0.077 0.000 0.355 21 Y C -1.052 174.777 175.900 -0.118 0.000 1.199 21 Y CA -2.518 55.535 58.100 -0.078 0.000 1.654 21 Y CB -0.728 37.711 38.460 -0.036 0.000 1.361 21 Y HN 0.659 9.028 8.280 0.196 0.029 0.493 22 T N 10.570 124.986 114.554 -0.230 0.000 3.859 22 T HA -0.164 4.246 4.350 -0.307 -0.244 0.251 22 T C -0.469 174.036 174.700 -0.325 0.000 1.079 22 T CA 1.105 63.016 62.100 -0.315 0.000 1.151 22 T CB -0.998 67.656 68.868 -0.356 0.000 1.173 22 T HN -0.167 7.885 8.240 -0.167 0.088 0.885 23 K N 6.741 126.961 120.400 -0.300 0.000 2.276 23 K HA -0.047 4.053 4.320 -0.367 0.000 0.283 23 K C -0.536 176.005 176.600 -0.099 0.000 1.044 23 K CA 0.140 56.272 56.287 -0.260 0.000 0.944 23 K CB 0.667 33.057 32.500 -0.183 0.000 1.012 23 K HN -0.122 7.963 8.250 -0.224 0.030 0.472 24 T N 5.302 119.831 114.554 -0.042 0.000 3.504 24 T HA 0.347 4.709 4.350 0.019 0.000 0.286 24 T C -1.071 173.733 174.700 0.173 0.000 1.530 24 T CA -0.397 61.722 62.100 0.032 0.000 1.652 24 T CB 0.440 69.308 68.868 0.001 0.000 0.895 24 T HN -0.020 8.084 8.240 -0.071 0.095 0.674 25 W N 3.371 124.633 121.300 -0.064 0.000 3.063 25 W HA 0.167 4.801 4.660 -0.044 0.000 0.246 25 W C -0.623 175.883 176.519 -0.023 0.000 1.145 25 W CA 0.515 57.834 57.345 -0.043 0.000 1.510 25 W CB 1.172 30.608 29.460 -0.041 0.000 0.904 25 W HN -0.159 8.139 8.180 0.196 0.000 0.679 26 c N -2.570 115.942 118.600 -0.147 0.000 4.593 26 c HA -0.374 4.114 4.570 -0.137 0.000 0.263 26 c C -1.644 172.158 174.090 -0.480 0.000 1.378 26 c CA 1.128 57.288 56.329 -0.283 0.000 1.666 26 c CB -3.077 39.266 42.510 -0.279 0.000 1.603 26 c HN -0.015 8.240 8.230 0.042 0.000 0.704 27 D N -3.197 116.750 120.400 -0.755 0.000 2.882 27 D HA -0.395 4.043 4.640 -0.338 0.000 0.229 27 D C 0.117 176.025 176.300 -0.652 0.000 1.167 27 D CA 0.865 54.541 54.000 -0.539 0.000 0.759 27 D CB -0.187 40.570 40.800 -0.072 0.000 1.088 27 D HN 0.065 7.944 8.370 -0.706 0.068 0.425 28 A N -3.045 119.017 122.820 -1.262 0.000 1.470 28 A HA -0.464 3.211 4.320 -1.075 0.000 0.224 28 A C -0.917 176.391 177.584 -0.460 0.000 0.453 28 A CA 2.574 54.104 52.037 -0.845 0.000 1.102 28 A CB -1.794 16.915 19.000 -0.485 0.000 1.462 28 A HN -0.386 6.542 8.150 -1.975 0.038 0.719 29 F N -1.096 118.685 119.950 -0.282 0.000 2.016 29 F HA -0.110 4.326 4.527 -0.151 0.000 0.290 29 F C 1.753 177.449 175.800 -0.173 0.000 1.166 29 F CA 1.812 59.707 58.000 -0.175 0.000 1.156 29 F CB 0.557 39.490 39.000 -0.112 0.000 0.995 29 F HN -0.286 7.852 8.300 -0.142 0.077 0.477 30 c N -3.487 115.162 118.600 0.082 0.000 5.885 30 c HA -0.434 4.121 4.570 -0.025 0.000 0.328 30 c C -0.518 173.567 174.090 -0.008 0.000 2.433 30 c CA 0.543 56.867 56.329 -0.010 0.000 2.197 30 c CB -1.067 41.406 42.510 -0.060 0.000 3.236 30 c HN 0.113 8.416 8.230 0.121 0.000 0.260 31 S N -0.332 115.369 115.700 0.002 0.000 3.310 31 S HA -0.347 4.116 4.470 -0.010 0.000 0.381 31 S C -0.781 173.798 174.600 -0.034 0.000 0.908 31 S CA 0.783 58.970 58.200 -0.022 0.000 1.333 31 S CB -0.848 62.314 63.200 -0.063 0.000 0.931 31 S HN -0.006 8.284 8.310 0.018 0.030 0.570 32 I N 0.519 121.074 120.570 -0.024 0.000 4.480 32 I HA 0.084 4.239 4.170 -0.026 0.000 0.151 32 I C 0.112 176.219 176.117 -0.016 0.000 0.621 32 I CA -0.470 60.817 61.300 -0.021 0.000 2.443 32 I CB 0.722 38.712 38.000 -0.016 0.000 1.255 32 I HN 0.075 8.274 8.210 -0.019 0.000 0.440 33 R N 0.678 121.172 120.500 -0.010 0.000 2.538 33 R HA 0.182 4.517 4.340 -0.008 0.000 0.372 33 R C -0.118 176.181 176.300 -0.003 0.000 0.950 33 R CA -0.512 55.584 56.100 -0.007 0.000 1.168 33 R CB 0.800 31.096 30.300 -0.006 0.000 1.542 33 R HN -0.028 8.236 8.270 -0.008 0.000 0.536 34 G N -1.132 107.666 108.800 -0.003 0.000 2.788 34 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.301 34 G HA3 -0.115 3.847 3.960 0.003 0.000 0.301 34 G C 0.028 174.932 174.900 0.007 0.000 1.000 34 G CA 0.068 45.169 45.100 0.001 0.000 1.267 34 G HN -0.077 8.209 8.290 -0.006 0.000 0.578 35 K N 2.552 122.956 120.400 0.006 0.000 2.243 35 K HA -0.099 4.232 4.320 0.018 0.000 0.201 35 K C -0.189 176.425 176.600 0.023 0.000 1.051 35 K CA 0.108 56.404 56.287 0.014 0.000 0.970 35 K CB 0.697 33.203 32.500 0.010 0.000 0.755 35 K HN 0.123 8.373 8.250 0.001 0.000 0.465 36 R N -1.770 118.741 120.500 0.017 0.000 1.558 36 R HA -0.158 4.194 4.340 0.019 0.000 0.397 36 R C -0.866 175.452 176.300 0.030 0.000 1.289 36 R CA -0.276 55.839 56.100 0.025 0.000 1.129 36 R CB -0.209 30.112 30.300 0.034 0.000 3.317 36 R HN -0.169 8.107 8.270 0.010 0.000 0.487 37 V N 0.968 120.892 119.914 0.017 0.000 5.919 37 V HA -0.399 3.715 4.120 -0.011 0.000 0.195 37 V C -1.219 174.861 176.094 -0.023 0.000 0.690 37 V CA 0.525 62.825 62.300 0.001 0.000 0.572 37 V CB 0.086 31.924 31.823 0.025 0.000 0.449 37 V HN 0.270 8.468 8.190 0.014 0.000 0.430 38 D N 2.849 123.232 120.400 -0.028 0.000 2.730 38 D HA -0.253 4.380 4.640 -0.011 0.000 0.225 38 D C -0.041 176.206 176.300 -0.087 0.000 1.107 38 D CA 1.854 55.833 54.000 -0.035 0.000 0.837 38 D CB 0.665 41.449 40.800 -0.026 0.000 1.171 38 D HN -0.233 8.125 8.370 -0.019 0.000 0.498 39 L N 1.696 122.879 121.223 -0.066 0.000 2.739 39 L HA 0.014 4.174 4.340 -0.299 0.000 0.175 39 L C 0.230 177.048 176.870 -0.087 0.000 1.140 39 L CA 0.377 55.140 54.840 -0.129 0.000 1.033 39 L CB 1.127 43.181 42.059 -0.008 0.000 1.834 39 L HN 0.174 8.394 8.230 -0.017 0.000 0.498 40 G N -3.275 105.499 108.800 -0.042 0.000 2.619 40 G HA2 0.281 4.298 3.960 0.082 0.000 0.296 40 G HA3 0.281 4.295 3.960 0.090 0.001 0.296 40 G C -1.591 173.359 174.900 0.084 0.000 1.334 40 G CA -0.341 44.794 45.100 0.058 0.000 0.934 40 G HN -0.513 7.748 8.290 -0.047 0.000 0.476 41 c N 0.696 119.361 118.600 0.109 0.000 3.079 41 c HA 0.266 4.882 4.570 0.076 0.000 0.246 41 c C -1.457 172.675 174.090 0.069 0.000 1.025 41 c CA -0.596 55.781 56.329 0.081 0.000 1.081 41 c CB -1.410 41.140 42.510 0.067 0.000 1.757 41 c HN 0.360 8.681 8.230 0.152 0.000 0.646 42 A N 0.493 123.343 122.820 0.049 0.000 2.581 42 A HA 0.409 4.738 4.320 0.015 0.000 0.290 42 A C -2.911 174.652 177.584 -0.035 0.000 1.119 42 A CA -0.739 51.295 52.037 -0.004 0.000 0.670 42 A CB 3.360 22.335 19.000 -0.041 0.000 1.280 42 A HN -0.629 7.555 8.150 0.056 0.000 0.425 43 A N -0.458 122.336 122.820 -0.044 0.000 2.306 43 A HA 0.360 4.736 4.320 0.094 0.000 0.314 43 A C 0.262 177.785 177.584 -0.102 0.000 1.164 43 A CA -1.032 51.006 52.037 0.002 0.000 0.822 43 A CB 0.812 19.827 19.000 0.026 0.000 1.130 43 A HN 0.191 8.312 8.150 -0.049 0.000 0.496 44 T N 1.182 115.700 114.554 -0.060 0.000 0.542 44 T HA -0.416 3.880 4.350 -0.090 0.000 0.774 44 T C -1.482 173.017 174.700 -0.335 0.000 0.992 44 T CA 1.083 63.108 62.100 -0.125 0.000 4.076 44 T CB 0.227 69.057 68.868 -0.064 0.000 2.303 44 T HN 0.310 8.585 8.240 0.058 0.000 0.398 45 c N 1.455 119.897 118.600 -0.264 0.000 2.344 45 c HA 0.348 4.373 4.570 -0.909 0.000 0.326 45 c C -0.862 173.155 174.090 -0.123 0.000 1.201 45 c CA -2.937 53.188 56.329 -0.341 0.000 1.410 45 c CB -0.707 41.789 42.510 -0.023 0.000 2.070 45 c HN 0.002 8.148 8.230 -0.141 0.000 0.445 46 P HA -0.198 4.205 4.420 -0.029 0.000 0.208 46 P C -0.150 177.168 177.300 0.031 0.000 1.189 46 P CA 2.003 65.100 63.100 -0.006 0.000 0.931 46 P CB 0.669 32.393 31.700 0.039 0.000 0.783 47 T N -5.159 109.440 114.554 0.076 0.000 3.177 47 T HA 0.000 4.365 4.350 0.024 0.000 0.262 47 T C -0.773 173.958 174.700 0.052 0.000 0.959 47 T CA 0.035 62.159 62.100 0.040 0.000 0.996 47 T CB 1.316 70.187 68.868 0.004 0.000 1.185 47 T HN -0.128 8.194 8.240 0.136 0.000 0.486 48 V N -0.284 119.682 119.914 0.086 0.000 6.086 48 V HA -0.409 3.709 4.120 -0.002 0.000 0.331 48 V C -1.476 174.594 176.094 -0.040 0.000 0.467 48 V CA 1.338 63.658 62.300 0.033 0.000 0.678 48 V CB -1.948 29.916 31.823 0.068 0.000 0.318 48 V HN 0.185 8.453 8.190 0.129 0.000 1.180 49 K N -2.499 117.853 120.400 -0.080 0.000 2.054 49 K HA 0.332 4.594 4.320 -0.096 0.000 0.248 49 K C -0.628 175.848 176.600 -0.205 0.000 1.019 49 K CA -2.242 53.976 56.287 -0.116 0.000 0.855 49 K CB 2.278 34.722 32.500 -0.093 0.000 1.473 49 K HN -0.314 7.889 8.250 -0.078 0.000 0.483 50 T N -2.463 111.962 114.554 -0.216 0.000 0.541 50 T HA -0.345 3.858 4.350 -0.246 0.000 0.774 50 T C 0.709 175.187 174.700 -0.370 0.000 0.992 50 T CA 0.563 62.470 62.100 -0.322 0.000 4.077 50 T CB -0.242 68.345 68.868 -0.468 0.000 2.303 50 T HN 0.161 8.306 8.240 -0.159 0.000 0.398 51 G N -2.219 106.250 108.800 -0.551 0.000 2.501 51 G HA2 -0.202 3.674 3.960 -0.140 0.000 0.220 51 G HA3 -0.202 3.526 3.960 -0.387 0.000 0.220 51 G C 0.172 174.940 174.900 -0.220 0.000 1.114 51 G CA 0.630 45.513 45.100 -0.361 0.000 0.757 51 G HN 0.136 8.013 8.290 -0.688 0.000 0.559 52 V N 1.788 121.405 119.914 -0.495 0.000 2.382 52 V HA -0.363 3.863 4.120 0.176 0.000 0.250 52 V C -1.176 174.856 176.094 -0.104 0.000 1.069 52 V CA 0.097 62.295 62.300 -0.170 0.000 1.130 52 V CB -1.154 30.492 31.823 -0.296 0.000 1.165 52 V HN -0.739 6.895 8.190 -0.829 0.059 0.483 53 D N 8.478 128.864 120.400 -0.024 0.000 2.416 53 D HA -0.021 4.574 4.640 -0.075 0.000 0.240 53 D C -1.169 175.057 176.300 -0.124 0.000 1.250 53 D CA 0.820 54.784 54.000 -0.060 0.000 0.967 53 D CB -0.053 40.734 40.800 -0.020 0.000 1.059 53 D HN -0.325 8.004 8.370 0.067 0.081 0.512 54 I N 3.434 123.893 120.570 -0.185 0.000 2.499 54 I HA 0.065 4.195 4.170 -0.410 -0.206 0.296 54 I C -0.144 175.843 176.117 -0.217 0.000 0.992 54 I CA -0.360 60.740 61.300 -0.333 0.000 1.297 54 I CB 2.386 40.084 38.000 -0.504 0.000 1.410 54 I HN -0.401 7.719 8.210 -0.150 0.000 0.507 55 Q N 6.291 125.946 119.800 -0.242 0.000 3.244 55 Q HA 0.220 4.521 4.340 -0.065 0.000 0.249 55 Q C -1.017 174.954 176.000 -0.049 0.000 0.951 55 Q CA -0.921 54.813 55.803 -0.114 0.000 0.740 55 Q CB 1.607 30.277 28.738 -0.114 0.000 1.334 55 Q HN 0.010 7.955 8.270 -0.376 0.099 0.448 56 c N 2.532 121.178 118.600 0.077 0.000 2.793 56 c HA -0.168 4.632 4.570 0.383 0.000 0.388 56 c C -0.445 173.697 174.090 0.086 0.000 1.254 56 c CA 1.448 57.907 56.329 0.216 0.000 1.326 56 c CB -2.437 40.224 42.510 0.253 0.000 2.065 56 c HN 0.339 8.611 8.230 0.069 0.000 0.597 57 c N 9.143 127.778 118.600 0.057 0.000 2.349 57 c HA 0.136 4.737 4.570 0.052 0.000 0.348 57 c C -0.740 173.373 174.090 0.038 0.000 1.223 57 c CA -0.327 56.034 56.329 0.053 0.000 1.746 57 c CB -0.145 42.415 42.510 0.083 0.000 2.360 57 c HN 0.090 8.351 8.230 0.052 0.000 0.533 58 S N 7.089 122.797 115.700 0.013 0.000 2.754 58 S HA 0.212 4.648 4.470 -0.058 0.000 0.247 58 S C 0.449 175.042 174.600 -0.011 0.000 1.031 58 S CA -0.565 57.613 58.200 -0.037 0.000 1.014 58 S CB 0.115 63.263 63.200 -0.087 0.000 0.918 58 S HN 0.558 8.881 8.310 0.022 0.000 0.519 59 T N 2.686 117.257 114.554 0.029 0.000 3.193 59 T HA -0.024 4.340 4.350 0.023 0.000 0.407 59 T C 0.259 174.978 174.700 0.031 0.000 1.146 59 T CA 1.010 63.131 62.100 0.034 0.000 1.085 59 T CB 0.671 69.571 68.868 0.053 0.000 1.424 59 T HN -0.642 7.564 8.240 0.051 0.064 0.521 60 D N -1.911 118.510 120.400 0.036 0.000 2.301 60 D HA 0.040 4.699 4.640 0.030 0.000 0.206 60 D C 0.269 176.593 176.300 0.039 0.000 0.979 60 D CA 1.661 55.682 54.000 0.034 0.000 0.874 60 D CB 0.333 41.150 40.800 0.029 0.000 0.968 60 D HN 0.269 8.661 8.370 0.037 0.000 0.510 61 N N -1.944 116.783 118.700 0.045 0.000 2.684 61 N HA -0.091 4.669 4.740 0.033 0.000 0.220 61 N C -1.211 174.334 175.510 0.059 0.000 1.037 61 N CA 0.425 53.498 53.050 0.038 0.000 0.975 61 N CB 0.723 39.225 38.487 0.025 0.000 1.426 61 N HN -0.252 8.157 8.380 0.049 0.000 0.450 62 c N 0.646 119.299 118.600 0.089 0.000 2.592 62 c HA -0.221 4.523 4.570 0.290 0.000 0.271 62 c C -1.888 172.178 174.090 -0.041 0.000 0.964 62 c CA 0.247 56.716 56.329 0.233 0.000 2.771 62 c CB -2.547 40.160 42.510 0.328 0.000 1.632 62 c HN 0.373 8.648 8.230 0.075 0.000 0.394 63 N N -0.015 118.389 118.700 -0.494 0.000 5.613 63 N HA 0.018 2.733 4.740 -3.376 0.000 0.169 63 N C -3.195 171.990 175.510 -0.542 0.000 1.041 63 N CA -1.119 51.120 53.050 -1.352 0.000 0.945 63 N CB 0.395 38.365 38.487 -0.861 0.000 1.566 63 N HN -0.165 8.131 8.380 -0.139 0.000 0.668 64 P HA 0.163 4.572 4.420 -0.018 0.000 0.277 64 P C -0.919 176.382 177.300 0.003 0.000 1.240 64 P CA -0.738 62.303 63.100 -0.099 0.000 0.798 64 P CB 0.598 32.274 31.700 -0.040 0.000 0.979 65 F N -0.120 119.773 119.950 -0.095 0.000 2.069 65 F HA -0.126 4.353 4.527 -0.080 0.000 0.298 65 F C -0.819 174.943 175.800 -0.063 0.000 1.113 65 F CA 1.359 59.316 58.000 -0.072 0.000 1.214 65 F CB -1.618 37.355 39.000 -0.045 0.000 0.978 65 F HN 0.054 8.503 8.300 0.248 0.000 0.474 66 P HA -0.114 4.317 4.420 0.017 0.000 0.264 66 P C -0.761 176.509 177.300 -0.050 0.000 1.173 66 P CA 0.442 63.551 63.100 0.015 0.000 0.761 66 P CB 0.433 32.155 31.700 0.037 0.000 0.794 67 T N 1.274 115.793 114.554 -0.059 0.000 2.737 67 T HA -0.220 4.073 4.350 -0.096 0.000 0.265 67 T C 0.241 174.918 174.700 -0.038 0.000 1.038 67 T CA 2.022 64.082 62.100 -0.067 0.000 1.144 67 T CB 0.312 69.144 68.868 -0.060 0.000 0.866 67 T HN 0.089 8.301 8.240 -0.045 0.000 0.434 68 R N -3.782 116.707 120.500 -0.017 0.000 3.091 68 R HA 0.078 4.421 4.340 0.005 0.000 0.266 68 R C -2.067 174.238 176.300 0.008 0.000 0.981 68 R CA -0.879 55.221 56.100 -0.001 0.000 0.845 68 R CB 0.793 31.092 30.300 -0.001 0.000 1.498 68 R HN -0.813 7.448 8.270 -0.015 0.000 0.437 69 K N 0.030 120.438 120.400 0.013 0.000 2.491 69 K HA -0.090 4.242 4.320 0.019 0.000 0.279 69 K C 0.067 176.673 176.600 0.010 0.000 1.026 69 K CA 0.573 56.869 56.287 0.015 0.000 1.070 69 K CB 0.525 33.034 32.500 0.015 0.000 0.887 69 K HN 0.069 8.328 8.250 0.015 0.000 0.481 70 R N 2.788 123.295 120.500 0.012 0.000 2.064 70 R HA 0.076 4.421 4.340 0.007 0.000 0.221 70 R C -0.865 175.440 176.300 0.008 0.000 1.136 70 R CA 0.565 56.671 56.100 0.009 0.000 0.980 70 R CB -1.753 28.554 30.300 0.012 0.000 0.876 70 R HN 0.484 8.763 8.270 0.015 0.000 0.437 71 P HA 0.000 4.425 4.420 0.008 0.000 0.000 71 P CA 0.000 63.105 63.100 0.008 0.000 0.000 71 P CB 0.000 31.706 31.700 0.010 0.000 0.000