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 2ekf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSPD VQLATLAQRV KEVLPHVPLG VIQRDLAKTG CVDLTITNLL DATA SEQUENCE EGAVAFMPED I 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 0.671 116.369 115.700 -0.002 0.000 2.661 2 S HA 0.705 5.174 4.470 -0.002 0.000 0.285 2 S C -1.103 173.495 174.600 -0.002 0.000 1.138 2 S CA -0.819 57.379 58.200 -0.002 0.000 0.855 2 S CB 1.740 64.939 63.200 -0.002 0.000 1.136 2 S HN 0.612 8.921 8.310 -0.002 0.000 0.484 3 S N 1.660 117.358 115.700 -0.002 0.000 2.549 3 S HA 0.250 4.719 4.470 -0.003 0.000 0.280 3 S C 0.303 174.902 174.600 -0.002 0.000 1.109 3 S CA -0.713 57.486 58.200 -0.003 0.000 0.905 3 S CB 2.109 65.307 63.200 -0.003 0.000 1.081 3 S HN 0.143 8.451 8.310 -0.002 0.000 0.477 4 G N 1.541 110.339 108.800 -0.003 0.000 2.637 4 G HA2 -0.089 3.869 3.960 -0.002 0.000 0.215 4 G HA3 -0.089 3.869 3.960 -0.002 0.000 0.215 4 G C 0.448 175.346 174.900 -0.002 0.000 1.289 4 G CA 0.070 45.169 45.100 -0.002 0.000 0.816 4 G HN 0.189 8.477 8.290 -0.003 0.000 0.580 5 S N 0.014 115.712 115.700 -0.003 0.000 2.587 5 S HA 0.016 4.484 4.470 -0.002 0.000 0.260 5 S C 1.212 175.811 174.600 -0.002 0.000 1.353 5 S CA -0.196 58.003 58.200 -0.003 0.000 0.995 5 S CB 1.163 64.361 63.200 -0.003 0.000 0.912 5 S HN -0.216 8.092 8.310 -0.003 0.000 0.568 6 S N 1.147 116.846 115.700 -0.002 0.000 2.369 6 S HA -0.221 4.248 4.470 -0.002 0.000 0.225 6 S C -0.004 174.594 174.600 -0.002 0.000 1.043 6 S CA 1.539 59.738 58.200 -0.002 0.000 1.074 6 S CB 0.282 63.480 63.200 -0.002 0.000 0.962 6 S HN 0.174 8.482 8.310 -0.002 0.000 0.433 7 G N -0.107 108.692 108.800 -0.003 0.000 1.968 7 G HA2 -0.063 3.895 3.960 -0.003 0.000 0.183 7 G HA3 -0.063 3.896 3.960 -0.003 0.000 0.183 7 G C -1.927 172.972 174.900 -0.003 0.000 1.665 7 G CA -0.608 44.490 45.100 -0.003 0.000 1.015 7 G HN -0.204 8.085 8.290 -0.003 0.000 0.624 8 S N 2.461 118.159 115.700 -0.003 0.000 2.328 8 S HA 0.203 4.671 4.470 -0.003 0.000 0.204 8 S C -1.718 172.880 174.600 -0.004 0.000 1.475 8 S CA -2.157 56.041 58.200 -0.003 0.000 1.148 8 S CB 0.869 64.067 63.200 -0.004 0.000 1.077 8 S HN 0.009 8.317 8.310 -0.004 0.000 0.479 9 P HA 0.198 4.616 4.420 -0.004 0.000 0.263 9 P C -1.655 175.642 177.300 -0.004 0.000 1.601 9 P CA -0.189 62.909 63.100 -0.004 0.000 1.161 9 P CB -0.490 31.208 31.700 -0.003 0.000 1.730 10 D N 2.363 122.760 120.400 -0.005 0.000 2.931 10 D HA 0.102 4.739 4.640 -0.004 0.000 0.215 10 D C -0.944 175.352 176.300 -0.006 0.000 1.297 10 D CA 0.243 54.240 54.000 -0.005 0.000 0.892 10 D CB 3.336 44.134 40.800 -0.004 0.000 1.642 10 D HN -0.528 7.825 8.370 -0.005 0.014 0.560 11 V N 1.983 121.893 119.914 -0.006 0.000 2.838 11 V HA 0.199 4.315 4.120 -0.008 0.000 0.363 11 V C -0.562 175.528 176.094 -0.007 0.000 1.324 11 V CA -1.051 61.245 62.300 -0.007 0.000 1.220 11 V CB 0.086 31.904 31.823 -0.009 0.000 1.328 11 V HN 0.026 8.213 8.190 -0.005 0.000 0.595 12 Q N 0.082 119.878 119.800 -0.005 0.000 2.500 12 Q HA -0.044 4.294 4.340 -0.003 0.000 0.215 12 Q C 1.285 177.283 176.000 -0.004 0.000 1.062 12 Q CA -0.179 55.622 55.803 -0.003 0.000 0.996 12 Q CB 0.926 29.662 28.738 -0.002 0.000 1.239 12 Q HN -0.386 7.829 8.270 -0.005 0.052 0.578 13 L N 1.814 123.036 121.223 -0.002 0.000 2.043 13 L HA -0.404 3.935 4.340 -0.003 0.000 0.212 13 L C 2.139 179.007 176.870 -0.004 0.000 1.075 13 L CA 4.106 58.945 54.840 -0.001 0.000 0.752 13 L CB -1.302 40.758 42.059 0.003 0.000 0.891 13 L HN 0.492 8.722 8.230 0.000 0.000 0.432 14 A N -1.559 121.259 122.820 -0.003 0.000 1.859 14 A HA -0.260 4.056 4.320 -0.006 0.000 0.217 14 A C 1.699 179.279 177.584 -0.008 0.000 1.198 14 A CA 3.742 55.776 52.037 -0.005 0.000 0.629 14 A CB -1.365 17.632 19.000 -0.004 0.000 0.830 14 A HN 0.226 8.378 8.150 -0.002 -0.003 0.446 15 T N 0.750 115.300 114.554 -0.007 0.000 2.721 15 T HA -0.340 4.005 4.350 -0.008 0.000 0.268 15 T C 1.886 176.580 174.700 -0.010 0.000 1.038 15 T CA 4.200 66.295 62.100 -0.008 0.000 1.145 15 T CB -0.722 68.142 68.868 -0.007 0.000 0.858 15 T HN -0.169 8.067 8.240 -0.006 0.000 0.459 16 L N -0.262 120.955 121.223 -0.010 0.000 1.993 16 L HA -0.312 4.020 4.340 -0.012 0.000 0.206 16 L C 1.690 178.552 176.870 -0.014 0.000 1.074 16 L CA 2.787 57.620 54.840 -0.011 0.000 0.746 16 L CB -0.615 41.438 42.059 -0.010 0.000 0.896 16 L HN -0.360 7.754 8.230 -0.008 0.111 0.435 17 A N -2.354 120.458 122.820 -0.013 0.000 2.023 17 A HA -0.528 3.781 4.320 -0.018 0.000 0.223 17 A C 2.447 180.017 177.584 -0.022 0.000 1.180 17 A CA 3.018 55.045 52.037 -0.017 0.000 0.659 17 A CB -0.965 18.027 19.000 -0.013 0.000 0.817 17 A HN 0.657 8.690 8.150 -0.010 0.110 0.466 18 Q N -2.403 117.386 119.800 -0.019 0.000 1.967 18 Q HA -0.369 3.958 4.340 -0.022 0.000 0.202 18 Q C 2.558 178.544 176.000 -0.024 0.000 0.985 18 Q CA 3.367 59.157 55.803 -0.020 0.000 0.839 18 Q CB -0.549 28.180 28.738 -0.015 0.000 0.906 18 Q HN 0.331 8.467 8.270 -0.015 0.125 0.423 19 R N -0.591 119.896 120.500 -0.020 0.000 2.096 19 R HA -0.279 4.049 4.340 -0.020 0.000 0.229 19 R C 2.453 178.736 176.300 -0.028 0.000 1.134 19 R CA 3.082 59.169 56.100 -0.021 0.000 0.917 19 R CB -0.587 29.704 30.300 -0.016 0.000 0.832 19 R HN -0.280 7.980 8.270 -0.017 0.000 0.430 20 V N -3.792 116.105 119.914 -0.027 0.000 2.313 20 V HA -0.540 3.564 4.120 -0.028 0.000 0.253 20 V C 1.912 177.971 176.094 -0.059 0.000 1.070 20 V CA 3.826 66.106 62.300 -0.034 0.000 1.057 20 V CB -0.772 31.035 31.823 -0.027 0.000 0.653 20 V HN -0.398 7.779 8.190 -0.022 0.000 0.450 21 K N -0.522 119.841 120.400 -0.061 0.000 2.025 21 K HA -0.274 4.189 4.320 -0.125 -0.218 0.207 21 K C 1.244 177.790 176.600 -0.090 0.000 1.049 21 K CA 2.317 58.551 56.287 -0.088 0.000 0.933 21 K CB -0.248 32.213 32.500 -0.064 0.000 0.714 21 K HN -0.301 7.737 8.250 -0.045 0.185 0.438 22 E N -2.166 118.000 120.200 -0.056 0.000 2.147 22 E HA -0.260 4.066 4.350 -0.041 0.000 0.199 22 E C 2.054 178.628 176.600 -0.045 0.000 1.005 22 E CA 2.408 58.783 56.400 -0.042 0.000 0.810 22 E CB 0.150 29.835 29.700 -0.026 0.000 0.736 22 E HN 0.033 8.165 8.360 -0.044 0.202 0.460 23 V N -3.706 116.178 119.914 -0.049 0.000 2.446 23 V HA -0.197 3.914 4.120 -0.015 0.000 0.244 23 V C 0.313 176.365 176.094 -0.069 0.000 1.039 23 V CA 2.439 64.718 62.300 -0.035 0.000 1.045 23 V CB 1.254 33.066 31.823 -0.018 0.000 0.681 23 V HN -0.316 7.739 8.190 -0.051 0.104 0.459 24 L N -1.980 119.138 121.223 -0.174 0.000 2.417 24 L HA 0.491 4.504 4.340 -0.546 0.000 0.259 24 L C -1.795 174.734 176.870 -0.570 0.000 1.023 24 L CA -2.475 52.065 54.840 -0.499 0.000 0.901 24 L CB 1.101 42.943 42.059 -0.363 0.000 1.227 24 L HN -0.163 7.791 8.230 -0.144 0.189 0.454 25 P HA -0.118 4.229 4.420 -0.180 -0.035 0.221 25 P C 0.853 178.025 177.300 -0.213 0.000 1.155 25 P CA 1.738 64.698 63.100 -0.233 0.000 0.812 25 P CB 0.330 31.975 31.700 -0.092 0.000 0.801 26 H N -1.673 117.398 119.070 0.002 0.000 2.265 26 H HA -0.350 4.208 4.556 0.002 0.000 0.293 26 H C 0.061 175.391 175.328 0.003 0.000 1.089 26 H CA 1.523 57.572 56.048 0.002 0.000 1.244 26 H CB -1.610 28.154 29.762 0.002 0.000 1.355 26 H HN -0.027 7.873 8.280 -0.633 0.000 0.485 27 V N 1.073 120.971 119.914 -0.028 0.000 2.814 27 V HA 0.002 4.175 4.120 0.088 0.000 0.307 27 V C -1.338 174.744 176.094 -0.020 0.000 1.089 27 V CA -1.858 60.453 62.300 0.017 0.000 1.212 27 V CB 0.874 32.694 31.823 -0.005 0.000 0.912 27 V HN -0.463 7.514 8.190 -0.355 0.000 0.497 28 P HA 0.224 4.642 4.420 -0.004 0.000 0.274 28 P C -0.043 177.251 177.300 -0.010 0.000 1.246 28 P CA -0.537 62.563 63.100 -0.000 0.000 0.795 28 P CB 0.991 32.697 31.700 0.010 0.000 1.006 29 L N 0.690 121.907 121.223 -0.010 0.000 2.131 29 L HA -0.199 4.131 4.340 -0.016 0.000 0.206 29 L C 1.995 178.863 176.870 -0.003 0.000 1.087 29 L CA 3.183 58.017 54.840 -0.010 0.000 0.767 29 L CB -0.641 41.411 42.059 -0.011 0.000 0.917 29 L HN 0.145 8.371 8.230 -0.007 0.000 0.441 30 G N -0.827 107.974 108.800 0.001 0.000 2.476 30 G HA2 -0.268 3.694 3.960 0.004 0.000 0.218 30 G HA3 -0.268 3.695 3.960 0.005 0.000 0.218 30 G C 1.756 176.660 174.900 0.007 0.000 1.164 30 G CA 2.474 47.576 45.100 0.004 0.000 0.768 30 G HN 0.150 8.440 8.290 0.001 0.000 0.560 31 V N 2.886 122.805 119.914 0.008 0.000 2.307 31 V HA -0.291 3.837 4.120 0.013 0.000 0.245 31 V C 1.626 177.726 176.094 0.010 0.000 1.045 31 V CA 2.549 64.855 62.300 0.011 0.000 1.024 31 V CB -0.070 31.762 31.823 0.015 0.000 0.651 31 V HN -0.247 7.947 8.190 0.007 0.000 0.449 32 I N 1.291 121.864 120.570 0.004 0.000 2.087 32 I HA -0.710 3.461 4.170 0.002 0.000 0.240 32 I C 1.832 177.952 176.117 0.004 0.000 1.054 32 I CA 4.774 66.074 61.300 -0.000 0.000 1.311 32 I CB -0.294 37.698 38.000 -0.013 0.000 1.024 32 I HN -0.519 7.692 8.210 0.000 0.000 0.402 33 Q N -2.583 117.219 119.800 0.004 0.000 2.156 33 Q HA -0.507 3.836 4.340 0.005 0.000 0.211 33 Q C 2.734 178.744 176.000 0.017 0.000 0.995 33 Q CA 3.778 59.586 55.803 0.008 0.000 0.877 33 Q CB -0.346 28.396 28.738 0.007 0.000 0.920 33 Q HN 0.447 8.607 8.270 0.001 0.111 0.416 34 R N -1.133 119.378 120.500 0.019 0.000 2.057 34 R HA -0.241 4.119 4.340 0.034 0.000 0.229 34 R C 2.231 178.550 176.300 0.033 0.000 1.136 34 R CA 3.039 59.156 56.100 0.028 0.000 0.952 34 R CB -0.436 29.878 30.300 0.024 0.000 0.848 34 R HN -0.771 7.410 8.270 0.015 0.098 0.430 35 D N 0.680 121.095 120.400 0.025 0.000 2.172 35 D HA -0.304 4.355 4.640 0.031 0.000 0.196 35 D C 2.344 178.658 176.300 0.023 0.000 0.999 35 D CA 4.046 58.061 54.000 0.025 0.000 0.856 35 D CB -0.094 40.717 40.800 0.018 0.000 0.934 35 D HN 0.409 8.615 8.370 0.020 0.176 0.453 36 L N -1.886 119.347 121.223 0.017 0.000 2.017 36 L HA -0.239 4.104 4.340 0.004 0.000 0.208 36 L C 3.043 179.922 176.870 0.015 0.000 1.073 36 L CA 2.961 57.807 54.840 0.009 0.000 0.745 36 L CB -0.353 41.708 42.059 0.004 0.000 0.894 36 L HN 0.632 8.757 8.230 0.015 0.114 0.432 37 A N -1.797 121.044 122.820 0.035 0.000 1.972 37 A HA -0.280 4.065 4.320 0.042 0.000 0.219 37 A C 1.300 178.941 177.584 0.095 0.000 1.169 37 A CA 2.464 54.540 52.037 0.065 0.000 0.635 37 A CB -0.812 18.241 19.000 0.090 0.000 0.810 37 A HN -0.607 7.475 8.150 0.036 0.090 0.446 38 K N -5.803 114.648 120.400 0.085 0.000 2.280 38 K HA -0.196 4.347 4.320 0.176 -0.117 0.202 38 K C 0.675 177.306 176.600 0.052 0.000 1.047 38 K CA 2.148 58.495 56.287 0.101 0.000 0.942 38 K CB 0.187 32.730 32.500 0.071 0.000 0.739 38 K HN -0.041 8.125 8.250 0.063 0.122 0.457 39 T N -5.694 108.863 114.554 0.005 0.000 3.236 39 T HA 0.154 4.469 4.350 -0.059 0.000 0.146 39 T C -0.642 174.020 174.700 -0.064 0.000 0.898 39 T CA -0.800 61.278 62.100 -0.036 0.000 0.882 39 T CB 1.772 70.631 68.868 -0.016 0.000 1.609 39 T HN -0.273 7.791 8.240 0.011 0.182 0.316 40 G N 2.309 111.086 108.800 -0.039 0.000 2.321 40 G HA2 -0.115 3.865 3.960 -0.030 0.000 0.177 40 G HA3 -0.115 3.809 3.960 -0.060 0.000 0.177 40 G C -1.126 173.754 174.900 -0.033 0.000 1.072 40 G CA -0.416 44.659 45.100 -0.042 0.000 0.768 40 G HN 0.180 8.456 8.290 -0.024 0.000 0.481 41 C N -0.772 118.514 119.300 -0.023 0.000 2.817 41 C HA 0.318 4.766 4.460 -0.020 0.000 0.385 41 C C 0.177 175.159 174.990 -0.013 0.000 1.050 41 C CA -1.221 57.786 59.018 -0.019 0.000 1.245 41 C CB 2.843 30.571 27.740 -0.020 0.000 1.706 41 C HN -0.612 7.607 8.230 -0.019 0.000 0.488 42 V N 5.842 125.749 119.914 -0.012 0.000 2.250 42 V HA -0.476 3.638 4.120 -0.010 0.000 0.253 42 V C 0.754 176.843 176.094 -0.007 0.000 1.065 42 V CA 3.291 65.585 62.300 -0.010 0.000 1.039 42 V CB -0.354 31.462 31.823 -0.011 0.000 0.647 42 V HN 0.488 8.670 8.190 -0.013 0.000 0.446 43 D N -0.692 119.704 120.400 -0.006 0.000 2.106 43 D HA -0.258 4.381 4.640 -0.002 0.000 0.191 43 D C 2.537 178.836 176.300 -0.001 0.000 0.997 43 D CA 3.408 57.406 54.000 -0.003 0.000 0.834 43 D CB -0.827 39.971 40.800 -0.004 0.000 0.956 43 D HN 0.124 8.489 8.370 -0.008 0.000 0.448 44 L N -1.174 120.047 121.223 -0.004 0.000 1.978 44 L HA -0.340 4.000 4.340 -0.000 0.000 0.218 44 L C 2.544 179.416 176.870 0.003 0.000 1.075 44 L CA 2.923 57.762 54.840 -0.002 0.000 0.767 44 L CB -0.612 41.443 42.059 -0.007 0.000 0.890 44 L HN -0.165 7.998 8.230 -0.007 0.062 0.434 45 T N 1.276 115.831 114.554 0.001 0.000 2.594 45 T HA -0.456 3.899 4.350 0.008 0.000 0.266 45 T C 2.022 176.728 174.700 0.010 0.000 1.070 45 T CA 4.969 67.072 62.100 0.005 0.000 1.166 45 T CB -0.522 68.345 68.868 -0.001 0.000 0.862 45 T HN 0.049 8.287 8.240 -0.003 0.000 0.436 46 I N 0.730 121.305 120.570 0.008 0.000 2.074 46 I HA -0.654 3.529 4.170 0.021 0.000 0.238 46 I C 1.847 177.976 176.117 0.021 0.000 1.037 46 I CA 5.064 66.374 61.300 0.016 0.000 1.301 46 I CB -0.346 37.661 38.000 0.013 0.000 1.016 46 I HN -0.040 8.172 8.210 0.003 0.000 0.400 47 T N 1.034 115.597 114.554 0.015 0.000 2.607 47 T HA -0.481 3.879 4.350 0.016 0.000 0.267 47 T C 1.888 176.598 174.700 0.017 0.000 1.049 47 T CA 4.933 67.042 62.100 0.015 0.000 1.162 47 T CB -0.562 68.312 68.868 0.010 0.000 0.863 47 T HN -0.390 7.857 8.240 0.011 0.000 0.424 48 N N 1.930 120.640 118.700 0.016 0.000 2.049 48 N HA -0.427 4.318 4.740 0.017 0.005 0.198 48 N C 2.378 177.902 175.510 0.022 0.000 1.030 48 N CA 3.000 56.060 53.050 0.018 0.000 0.870 48 N CB -0.639 37.858 38.487 0.018 0.000 1.045 48 N HN 0.133 8.413 8.380 0.013 0.108 0.434 49 L N -2.508 118.732 121.223 0.027 0.000 2.012 49 L HA -0.355 4.006 4.340 0.035 0.000 0.210 49 L C 2.012 178.903 176.870 0.036 0.000 1.073 49 L CA 2.695 57.557 54.840 0.037 0.000 0.748 49 L CB 0.112 42.201 42.059 0.051 0.000 0.891 49 L HN 0.142 8.290 8.230 0.025 0.097 0.431 50 L N -3.775 117.467 121.223 0.033 0.000 1.971 50 L HA -0.319 4.037 4.340 0.028 0.000 0.215 50 L C 1.188 178.069 176.870 0.018 0.000 1.072 50 L CA 2.754 57.609 54.840 0.025 0.000 0.758 50 L CB 0.027 42.100 42.059 0.022 0.000 0.889 50 L HN -0.213 7.858 8.230 0.032 0.178 0.433 51 E N -2.684 117.526 120.200 0.017 0.000 2.933 51 E HA 0.030 4.387 4.350 0.011 0.000 0.301 51 E C 0.263 176.872 176.600 0.015 0.000 0.836 51 E CA -0.043 56.365 56.400 0.013 0.000 1.213 51 E CB 1.460 31.166 29.700 0.011 0.000 2.349 51 E HN 0.451 8.706 8.360 0.017 0.116 0.558 52 G N -2.343 106.466 108.800 0.015 0.000 2.683 52 G HA2 0.004 3.995 3.960 0.018 0.000 0.149 52 G HA3 0.004 3.973 3.960 0.015 0.000 0.149 52 G C -2.021 172.890 174.900 0.018 0.000 1.467 52 G CA 0.015 45.125 45.100 0.017 0.000 0.806 52 G HN -0.166 8.133 8.290 0.014 0.000 0.709 53 A N 0.550 123.381 122.820 0.018 0.000 1.936 53 A HA -0.201 4.130 4.320 0.019 0.000 0.254 53 A C -1.556 176.043 177.584 0.025 0.000 1.352 53 A CA 0.608 52.657 52.037 0.019 0.000 0.724 53 A CB -0.538 18.471 19.000 0.015 0.000 1.196 53 A HN -0.148 8.012 8.150 0.016 0.000 0.283 54 V N 0.204 120.136 119.914 0.030 0.000 2.686 54 V HA 0.114 4.261 4.120 0.044 0.000 0.306 54 V C -1.214 174.910 176.094 0.051 0.000 1.065 54 V CA 0.042 62.366 62.300 0.040 0.000 0.894 54 V CB 2.210 34.052 31.823 0.032 0.000 1.004 54 V HN -0.208 7.999 8.190 0.027 0.000 0.424 55 A N 6.522 129.389 122.820 0.079 0.000 2.536 55 A HA 0.247 4.614 4.320 0.079 0.000 0.293 55 A C -2.194 175.512 177.584 0.204 0.000 1.119 55 A CA -0.602 51.500 52.037 0.108 0.000 0.654 55 A CB 1.373 20.433 19.000 0.099 0.000 1.291 55 A HN -0.237 7.967 8.150 0.089 0.000 0.439 56 F N -2.369 117.582 119.950 0.001 0.000 1.648 56 F HA -0.360 4.168 4.527 0.001 0.000 0.180 56 F C -2.407 173.394 175.800 0.001 0.000 0.131 56 F CA 1.454 59.455 58.000 0.001 0.000 0.545 56 F CB 0.779 39.779 39.000 0.001 0.000 2.304 56 F HN -0.225 8.194 8.300 0.199 0.000 0.565 57 M N 0.293 119.528 119.600 -0.608 0.000 2.529 57 M HA 0.290 4.739 4.480 -0.052 0.000 0.291 57 M C -2.824 173.205 176.300 -0.451 0.000 1.093 57 M CA -1.079 54.032 55.300 -0.314 0.000 0.890 57 M CB 1.711 34.188 32.600 -0.204 0.000 1.794 57 M HN -0.283 6.808 8.290 -1.998 0.000 0.524 58 P HA 0.314 4.692 4.420 -0.071 0.000 0.289 58 P C -1.956 175.285 177.300 -0.098 0.000 1.299 58 P CA -0.254 62.803 63.100 -0.072 0.000 0.766 58 P CB 0.615 32.329 31.700 0.024 0.000 1.226 59 E N -0.820 119.348 120.200 -0.053 0.000 2.369 59 E HA 0.154 4.468 4.350 -0.061 0.000 0.270 59 E C -1.662 174.925 176.600 -0.023 0.000 0.909 59 E CA -0.348 56.023 56.400 -0.048 0.000 0.775 59 E CB 1.526 31.195 29.700 -0.051 0.000 1.270 59 E HN 0.180 8.528 8.360 -0.021 0.000 0.445 60 D N 0.773 121.160 120.400 -0.022 0.000 2.205 60 D HA 0.106 4.741 4.640 -0.009 0.000 0.168 60 D C -0.348 175.944 176.300 -0.013 0.000 1.167 60 D CA 0.018 54.011 54.000 -0.012 0.000 0.834 60 D CB 0.565 41.361 40.800 -0.008 0.000 2.599 60 D HN -0.158 8.196 8.370 -0.028 0.000 0.497 61 I N 0.000 120.564 120.570 -0.010 0.000 2.984 61 I HA 0.000 4.163 4.170 -0.012 0.000 0.288 61 I CA 0.000 61.294 61.300 -0.010 0.000 1.566 61 I CB 0.000 37.995 38.000 -0.009 0.000 1.214 61 I HN 0.000 8.205 8.210 -0.008 0.000 0.494