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 2k8o_1_A DATA FIRST_RESID 1 DATA SEQUENCE LKVGFFKRNL KEKIEAGRGV PNGIPAEDSE QLASGQEAGD PGCLKPLHEK DATA SEQUENCE DSESGGGKDG 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 L HA 0.000 4.386 4.340 0.077 0.000 0.249 1 L C 0.000 176.986 176.870 0.194 0.000 1.165 1 L CA 0.000 54.911 54.840 0.119 0.000 0.813 1 L CB 0.000 42.131 42.059 0.120 0.000 0.961 2 K N 4.260 124.718 120.400 0.097 0.000 2.507 2 K HA 0.418 4.699 4.320 -0.066 0.000 0.252 2 K C -1.687 174.877 176.600 -0.061 0.000 0.943 2 K CA -0.367 55.898 56.287 -0.037 0.000 0.808 2 K CB 0.954 33.384 32.500 -0.117 0.000 1.142 2 K HN 0.219 8.507 8.250 0.063 0.000 0.426 3 V N 3.596 123.435 119.914 -0.124 0.000 3.572 3 V HA 0.103 4.216 4.120 -0.013 0.000 0.260 3 V C -0.265 175.760 176.094 -0.116 0.000 1.324 3 V CA -0.122 62.159 62.300 -0.032 0.000 1.068 3 V CB 1.107 33.009 31.823 0.131 0.000 0.837 3 V HN 0.410 8.397 8.190 -0.338 0.000 0.450 4 G N -0.355 108.243 108.800 -0.338 0.000 2.234 4 G HA2 -0.236 3.589 3.960 -0.225 0.000 0.153 4 G HA3 -0.236 3.664 3.960 -0.100 0.000 0.153 4 G C 0.714 175.516 174.900 -0.165 0.000 1.013 4 G CA -0.179 44.786 45.100 -0.224 0.000 0.712 4 G HN -0.372 7.483 8.290 -0.725 0.000 0.491 5 F N -0.826 119.181 119.950 0.096 0.000 2.373 5 F HA -0.261 4.377 4.527 0.061 -0.074 0.300 5 F C 0.413 176.283 175.800 0.117 0.000 1.080 5 F CA -0.196 57.857 58.000 0.088 0.000 1.417 5 F CB -0.990 38.058 39.000 0.081 0.000 1.070 5 F HN -0.241 7.670 8.300 -0.649 0.000 0.546 6 F N 2.557 122.431 119.950 -0.127 0.000 2.202 6 F HA -0.354 4.285 4.527 0.186 0.000 0.301 6 F C 1.382 177.189 175.800 0.013 0.000 1.082 6 F CA 2.161 60.164 58.000 0.005 0.000 1.313 6 F CB -0.564 38.357 39.000 -0.131 0.000 1.024 6 F HN -0.377 7.635 8.300 -0.391 0.054 0.495 7 K N -0.412 119.903 120.400 -0.142 0.000 2.360 7 K HA -0.370 3.736 4.320 -0.358 0.000 0.201 7 K C 1.726 178.208 176.600 -0.197 0.000 1.046 7 K CA 1.971 58.124 56.287 -0.223 0.000 0.945 7 K CB -0.456 31.981 32.500 -0.106 0.000 0.750 7 K HN -0.195 7.910 8.250 -0.018 0.134 0.464 8 R N -1.508 118.936 120.500 -0.092 0.000 2.117 8 R HA -0.346 3.972 4.340 -0.037 0.000 0.243 8 R C 2.175 178.417 176.300 -0.096 0.000 1.143 8 R CA 3.219 59.295 56.100 -0.039 0.000 0.968 8 R CB -0.534 29.806 30.300 0.066 0.000 0.863 8 R HN -0.031 8.042 8.270 -0.015 0.188 0.444 9 N N -1.638 116.950 118.700 -0.187 0.000 2.251 9 N HA -0.178 4.502 4.740 -0.100 0.000 0.181 9 N C 2.093 177.475 175.510 -0.213 0.000 1.019 9 N CA 2.531 55.470 53.050 -0.186 0.000 0.862 9 N CB -0.403 37.954 38.487 -0.217 0.000 0.992 9 N HN -0.565 7.646 8.380 -0.262 0.012 0.429 10 L N -0.619 120.409 121.223 -0.325 0.000 2.127 10 L HA -0.264 3.955 4.340 -0.202 0.000 0.211 10 L C 1.334 178.113 176.870 -0.151 0.000 1.089 10 L CA 2.590 57.285 54.840 -0.240 0.000 0.757 10 L CB -0.031 41.864 42.059 -0.273 0.000 0.899 10 L HN -0.813 7.066 8.230 -0.479 0.063 0.434 11 K N -3.508 116.803 120.400 -0.149 0.000 2.356 11 K HA 0.017 4.274 4.320 -0.104 0.000 0.195 11 K C 1.326 177.871 176.600 -0.092 0.000 1.037 11 K CA 0.547 56.762 56.287 -0.120 0.000 1.014 11 K CB -0.019 32.389 32.500 -0.153 0.000 0.815 11 K HN 0.237 8.361 8.250 -0.174 0.021 0.507 12 E N -0.240 119.911 120.200 -0.081 0.000 2.233 12 E HA -0.360 3.975 4.350 -0.024 0.000 0.199 12 E C 1.010 177.589 176.600 -0.034 0.000 1.004 12 E CA 2.888 59.262 56.400 -0.043 0.000 0.819 12 E CB -0.896 28.781 29.700 -0.037 0.000 0.738 12 E HN -0.361 7.812 8.360 -0.104 0.125 0.478 13 K N -4.219 116.154 120.400 -0.045 0.000 2.116 13 K HA -0.130 4.176 4.320 -0.023 0.000 0.203 13 K C 1.673 178.256 176.600 -0.029 0.000 1.052 13 K CA 1.808 58.075 56.287 -0.033 0.000 0.952 13 K CB -0.224 32.254 32.500 -0.036 0.000 0.729 13 K HN -0.754 7.426 8.250 -0.061 0.033 0.446 14 I N 0.918 121.464 120.570 -0.040 0.000 2.163 14 I HA -0.435 3.717 4.170 -0.030 0.000 0.243 14 I C 2.094 178.197 176.117 -0.023 0.000 1.085 14 I CA 3.195 64.474 61.300 -0.036 0.000 1.347 14 I CB -0.224 37.745 38.000 -0.051 0.000 1.044 14 I HN -0.194 7.882 8.210 -0.053 0.103 0.408 15 E N -1.253 118.935 120.200 -0.020 0.000 2.339 15 E HA -0.364 3.988 4.350 0.005 0.000 0.201 15 E C 0.071 176.672 176.600 0.003 0.000 1.015 15 E CA 2.578 58.978 56.400 0.001 0.000 0.841 15 E CB -0.582 29.130 29.700 0.020 0.000 0.754 15 E HN -0.387 7.955 8.360 -0.030 0.000 0.508 16 A N -5.014 117.804 122.820 -0.004 0.000 2.427 16 A HA 0.305 4.667 4.320 0.000 -0.042 0.225 16 A C -0.012 177.569 177.584 -0.006 0.000 1.257 16 A CA -0.252 51.783 52.037 -0.003 0.000 0.985 16 A CB 1.303 20.302 19.000 -0.002 0.000 1.136 16 A HN -0.330 7.611 8.150 -0.010 0.203 0.538 17 G N -0.213 108.581 108.800 -0.011 0.000 3.056 17 G HA2 0.042 3.996 3.960 -0.010 0.000 0.175 17 G HA3 0.042 4.006 3.960 -0.015 -0.014 0.175 17 G C -1.683 173.211 174.900 -0.010 0.000 1.894 17 G CA 0.134 45.227 45.100 -0.012 0.000 0.910 17 G HN 0.276 8.325 8.290 -0.014 0.233 0.462 18 R N -1.135 119.357 120.500 -0.013 0.000 2.517 18 R HA 0.225 4.673 4.340 -0.009 -0.113 0.434 18 R C -0.057 176.235 176.300 -0.014 0.000 0.884 18 R CA -0.818 55.275 56.100 -0.011 0.000 1.090 18 R CB 0.752 31.046 30.300 -0.009 0.000 1.601 18 R HN -0.061 8.200 8.270 -0.016 0.000 0.579 19 G N 1.160 109.948 108.800 -0.019 0.000 2.791 19 G HA2 -0.341 3.600 3.960 -0.032 0.000 0.256 19 G HA3 -0.341 3.676 3.960 -0.022 -0.070 0.256 19 G C -0.945 173.941 174.900 -0.023 0.000 1.380 19 G CA 0.792 45.877 45.100 -0.024 0.000 0.904 19 G HN -0.524 7.828 8.290 -0.020 -0.074 0.563 20 V N 1.139 121.038 119.914 -0.025 0.000 2.391 20 V HA 0.089 4.197 4.120 -0.021 0.000 0.237 20 V C -0.072 176.012 176.094 -0.016 0.000 1.046 20 V CA 3.146 65.433 62.300 -0.021 0.000 1.053 20 V CB -1.299 30.509 31.823 -0.024 0.000 0.704 20 V HN 0.405 8.578 8.190 -0.028 0.000 0.475 21 P HA -0.042 4.372 4.420 -0.010 0.000 0.216 21 P C -0.974 176.320 177.300 -0.009 0.000 1.153 21 P CA 0.762 63.855 63.100 -0.011 0.000 0.844 21 P CB 0.130 31.823 31.700 -0.011 0.000 0.787 22 N N -0.901 117.793 118.700 -0.010 0.000 2.536 22 N HA -0.375 4.361 4.740 -0.008 0.000 0.299 22 N C -0.467 175.040 175.510 -0.006 0.000 1.309 22 N CA 0.970 54.015 53.050 -0.008 0.000 0.696 22 N CB -1.608 36.874 38.487 -0.008 0.000 0.965 22 N HN 0.154 8.526 8.380 -0.012 0.000 0.530 23 G N 0.346 109.143 108.800 -0.005 0.000 2.223 23 G HA2 -0.117 3.841 3.960 -0.003 0.000 0.200 23 G HA3 -0.117 3.840 3.960 -0.004 0.000 0.200 23 G C -1.397 173.501 174.900 -0.003 0.000 1.061 23 G CA -0.240 44.858 45.100 -0.003 0.000 0.790 23 G HN 0.466 8.753 8.290 -0.005 0.000 0.498 24 I N -4.799 115.770 120.570 -0.003 0.000 3.074 24 I HA 0.539 4.708 4.170 -0.002 0.000 0.310 24 I C -1.748 174.368 176.117 -0.001 0.000 1.153 24 I CA -4.004 57.294 61.300 -0.002 0.000 0.993 24 I CB 1.330 39.328 38.000 -0.003 0.000 1.237 24 I HN -0.460 7.748 8.210 -0.003 0.000 0.443 25 P HA -0.073 4.348 4.420 0.002 0.000 0.244 25 P C 0.339 177.640 177.300 0.003 0.000 1.211 25 P CA 1.021 64.121 63.100 0.001 0.000 0.760 25 P CB -0.459 31.242 31.700 0.002 0.000 0.961 26 A N -0.141 122.680 122.820 0.002 0.000 2.076 26 A HA -0.240 4.082 4.320 0.004 0.000 0.220 26 A C 1.396 178.984 177.584 0.006 0.000 1.160 26 A CA 2.223 54.262 52.037 0.003 0.000 0.653 26 A CB -0.519 18.480 19.000 -0.001 0.000 0.801 26 A HN 0.338 8.355 8.150 0.000 0.134 0.455 27 E N -2.178 118.025 120.200 0.006 0.000 2.130 27 E HA -0.439 3.917 4.350 0.010 0.000 0.196 27 E C 1.954 178.560 176.600 0.010 0.000 0.998 27 E CA 2.767 59.171 56.400 0.008 0.000 0.806 27 E CB -0.828 28.875 29.700 0.006 0.000 0.738 27 E HN -0.471 7.839 8.360 0.004 0.052 0.459 28 D N -1.878 118.527 120.400 0.008 0.000 2.219 28 D HA -0.153 4.492 4.640 0.008 0.000 0.205 28 D C 1.997 178.304 176.300 0.011 0.000 0.970 28 D CA 2.706 56.711 54.000 0.009 0.000 0.851 28 D CB -0.369 40.435 40.800 0.006 0.000 0.943 28 D HN -0.094 8.269 8.370 0.007 0.011 0.488 29 S N 0.626 116.333 115.700 0.013 0.000 2.377 29 S HA -0.136 4.344 4.470 0.016 0.000 0.223 29 S C 1.863 176.479 174.600 0.026 0.000 1.030 29 S CA 3.061 61.271 58.200 0.017 0.000 0.970 29 S CB -0.182 63.026 63.200 0.014 0.000 0.830 29 S HN -0.366 7.802 8.310 0.011 0.148 0.473 30 E N 2.481 122.698 120.200 0.028 0.000 2.209 30 E HA -0.449 3.937 4.350 0.061 0.000 0.196 30 E C 1.919 178.544 176.600 0.041 0.000 0.993 30 E CA 3.227 59.654 56.400 0.044 0.000 0.819 30 E CB -0.481 29.243 29.700 0.040 0.000 0.745 30 E HN 0.197 8.570 8.360 0.021 0.000 0.477 31 Q N -0.386 119.429 119.800 0.026 0.000 2.112 31 Q HA -0.285 4.065 4.340 0.017 0.000 0.206 31 Q C 2.515 178.524 176.000 0.015 0.000 0.987 31 Q CA 3.169 58.983 55.803 0.018 0.000 0.858 31 Q CB -0.302 28.443 28.738 0.012 0.000 0.905 31 Q HN -0.476 7.780 8.270 0.022 0.027 0.420 32 L N -2.093 119.140 121.223 0.018 0.000 2.249 32 L HA -0.109 4.235 4.340 0.007 0.000 0.207 32 L C 1.695 178.577 176.870 0.020 0.000 1.090 32 L CA 1.933 56.781 54.840 0.014 0.000 0.802 32 L CB 0.010 42.077 42.059 0.014 0.000 0.947 32 L HN -0.658 7.577 8.230 0.020 0.006 0.453 33 A N 0.176 123.021 122.820 0.042 0.000 1.902 33 A HA -0.364 3.997 4.320 0.068 0.000 0.217 33 A C 1.877 179.496 177.584 0.058 0.000 1.181 33 A CA 3.074 55.159 52.037 0.080 0.000 0.623 33 A CB -0.781 18.293 19.000 0.124 0.000 0.818 33 A HN 0.075 8.176 8.150 0.043 0.074 0.443 34 S N -1.735 113.988 115.700 0.038 0.000 2.370 34 S HA -0.383 4.008 4.470 -0.133 0.000 0.226 34 S C 1.850 176.381 174.600 -0.116 0.000 1.033 34 S CA 3.413 61.583 58.200 -0.051 0.000 1.011 34 S CB -0.073 63.128 63.200 0.003 0.000 0.852 34 S HN 0.312 8.544 8.310 0.056 0.111 0.457 35 G N -1.988 106.779 108.800 -0.055 0.000 2.448 35 G HA2 -0.117 3.806 3.960 -0.062 0.000 0.218 35 G HA3 -0.117 3.824 3.960 -0.032 0.000 0.218 35 G C 1.699 176.565 174.900 -0.057 0.000 1.135 35 G CA 0.930 45.998 45.100 -0.053 0.000 0.784 35 G HN -0.457 7.818 8.290 -0.025 0.000 0.543 36 Q N 1.018 120.790 119.800 -0.047 0.000 2.311 36 Q HA -0.132 4.194 4.340 -0.024 0.000 0.203 36 Q C 2.441 178.407 176.000 -0.057 0.000 0.954 36 Q CA 2.133 57.917 55.803 -0.031 0.000 0.885 36 Q CB -0.208 28.532 28.738 0.003 0.000 0.963 36 Q HN -0.176 7.940 8.270 -0.035 0.134 0.471 37 E N -0.538 119.574 120.200 -0.148 0.000 2.333 37 E HA -0.230 4.061 4.350 -0.099 0.000 0.198 37 E C 0.328 176.840 176.600 -0.146 0.000 1.007 37 E CA 1.790 58.048 56.400 -0.236 0.000 0.845 37 E CB -1.078 28.124 29.700 -0.830 0.000 0.766 37 E HN -0.283 7.827 8.360 -0.179 0.142 0.507 38 A N -2.169 120.584 122.820 -0.112 0.000 2.139 38 A HA -0.194 4.079 4.320 -0.077 0.000 0.221 38 A C 0.826 178.385 177.584 -0.042 0.000 1.159 38 A CA 0.539 52.534 52.037 -0.070 0.000 0.662 38 A CB -0.421 18.547 19.000 -0.053 0.000 0.796 38 A HN -0.779 7.243 8.150 -0.112 0.060 0.463 39 G N -1.629 107.153 108.800 -0.031 0.000 2.215 39 G HA2 -0.254 3.700 3.960 -0.009 0.000 0.266 39 G HA3 -0.254 3.706 3.960 0.001 0.000 0.266 39 G C -0.454 174.439 174.900 -0.011 0.000 0.831 39 G CA 0.127 45.220 45.100 -0.011 0.000 1.010 39 G HN -0.699 7.494 8.290 -0.038 0.074 0.346 40 D N 4.555 124.948 120.400 -0.012 0.000 2.106 40 D HA -0.171 4.458 4.640 -0.017 0.000 0.191 40 D C 0.034 176.325 176.300 -0.015 0.000 0.997 40 D CA 2.453 56.444 54.000 -0.014 0.000 0.834 40 D CB -0.639 40.154 40.800 -0.013 0.000 0.956 40 D HN 0.217 8.580 8.370 -0.011 0.000 0.448 41 P HA 0.063 4.466 4.420 -0.029 0.000 0.274 41 P C 0.556 177.848 177.300 -0.012 0.000 1.260 41 P CA -0.464 62.626 63.100 -0.016 0.000 0.793 41 P CB 0.420 32.117 31.700 -0.004 0.000 1.048 42 G N -2.064 106.714 108.800 -0.036 0.000 2.623 42 G HA2 -0.164 3.789 3.960 -0.011 0.000 0.214 42 G HA3 -0.164 3.706 3.960 -0.151 0.000 0.214 42 G C 1.125 176.071 174.900 0.077 0.000 1.138 42 G CA 0.989 46.069 45.100 -0.034 0.000 0.794 42 G HN 0.363 8.619 8.290 -0.056 0.000 0.535 43 C N -0.857 118.488 119.300 0.074 0.000 2.409 43 C HA -0.155 4.410 4.460 0.174 0.000 0.288 43 C C 0.147 175.200 174.990 0.106 0.000 1.395 43 C CA 0.743 59.829 59.018 0.113 0.000 1.792 43 C CB -0.906 26.879 27.740 0.075 0.000 1.847 43 C HN -0.055 8.155 8.230 0.035 0.041 0.534 44 L N -0.925 120.350 121.223 0.086 0.000 2.446 44 L HA 0.078 4.466 4.340 0.080 0.000 0.219 44 L C 1.345 178.291 176.870 0.126 0.000 1.116 44 L CA 0.576 55.467 54.840 0.085 0.000 0.844 44 L CB -0.300 41.789 42.059 0.051 0.000 0.970 44 L HN -0.555 7.659 8.230 0.068 0.057 0.457 45 K N 0.510 120.998 120.400 0.147 0.000 2.032 45 K HA -0.162 4.276 4.320 0.195 0.000 0.209 45 K C -0.687 176.013 176.600 0.165 0.000 1.048 45 K CA 5.632 62.030 56.287 0.184 0.000 0.927 45 K CB -2.010 30.623 32.500 0.222 0.000 0.712 45 K HN 0.051 8.203 8.250 0.136 0.180 0.441 46 P HA -0.049 4.672 4.420 0.060 -0.265 0.223 46 P C 0.654 177.992 177.300 0.063 0.000 1.151 46 P CA 2.002 65.156 63.100 0.090 0.000 0.787 46 P CB -0.333 31.419 31.700 0.087 0.000 0.788 47 L N -3.133 118.144 121.223 0.089 0.000 2.307 47 L HA -0.039 4.332 4.340 0.052 0.000 0.211 47 L C 1.193 178.125 176.870 0.104 0.000 1.099 47 L CA 1.704 56.591 54.840 0.078 0.000 0.816 47 L CB 0.037 42.141 42.059 0.076 0.000 0.952 47 L HN -0.962 7.167 8.230 0.112 0.168 0.455 48 H N 0.775 119.859 119.070 0.024 0.000 2.399 48 H HA 0.065 4.773 4.556 0.011 -0.145 0.300 48 H C 1.534 176.867 175.328 0.008 0.000 1.048 48 H CA 2.170 58.227 56.048 0.015 0.000 1.370 48 H CB 0.776 30.548 29.762 0.017 0.000 1.428 48 H HN -0.081 8.216 8.280 0.200 0.103 0.534 49 E N -0.527 119.546 120.200 -0.211 0.000 2.097 49 E HA -0.451 3.635 4.350 -0.440 0.000 0.196 49 E C 2.070 178.558 176.600 -0.185 0.000 1.000 49 E CA 3.186 59.426 56.400 -0.267 0.000 0.804 49 E CB -0.982 28.644 29.700 -0.124 0.000 0.740 49 E HN 0.107 8.453 8.360 -0.024 0.000 0.454 50 K N -0.962 119.381 120.400 -0.095 0.000 2.074 50 K HA -0.306 3.978 4.320 -0.059 0.000 0.209 50 K C 1.387 177.950 176.600 -0.063 0.000 1.048 50 K CA 2.680 58.931 56.287 -0.059 0.000 0.926 50 K CB -0.721 31.766 32.500 -0.022 0.000 0.713 50 K HN -0.631 7.575 8.250 -0.060 0.008 0.444 51 D N -3.138 117.226 120.400 -0.061 0.000 2.317 51 D HA -0.083 4.545 4.640 -0.019 0.000 0.211 51 D C 1.712 177.968 176.300 -0.074 0.000 0.966 51 D CA 2.748 56.728 54.000 -0.033 0.000 0.876 51 D CB -0.418 40.403 40.800 0.035 0.000 0.927 51 D HN -0.445 7.801 8.370 -0.056 0.090 0.519 52 S N 0.723 116.312 115.700 -0.186 0.000 2.383 52 S HA -0.236 4.339 4.470 -0.136 -0.187 0.227 52 S C 1.301 175.837 174.600 -0.108 0.000 1.026 52 S CA 3.078 61.160 58.200 -0.196 0.000 0.981 52 S CB 0.100 63.088 63.200 -0.354 0.000 0.818 52 S HN -0.751 7.230 8.310 -0.248 0.180 0.472 53 E N 0.745 120.886 120.200 -0.099 0.000 2.118 53 E HA -0.370 3.941 4.350 -0.067 0.000 0.195 53 E C 1.827 178.401 176.600 -0.044 0.000 0.992 53 E CA 3.285 59.645 56.400 -0.066 0.000 0.804 53 E CB 0.209 29.873 29.700 -0.059 0.000 0.741 53 E HN -0.527 7.764 8.360 -0.115 0.000 0.458 54 S N -1.504 114.174 115.700 -0.038 0.000 2.470 54 S HA -0.051 4.407 4.470 -0.020 0.000 0.225 54 S C 2.359 176.950 174.600 -0.016 0.000 1.006 54 S CA 1.969 60.156 58.200 -0.022 0.000 0.934 54 S CB -0.138 63.052 63.200 -0.015 0.000 0.778 54 S HN -0.622 7.650 8.310 -0.045 0.011 0.517 55 G N 0.920 109.709 108.800 -0.019 0.000 2.564 55 G HA2 -0.206 3.756 3.960 0.003 0.000 0.216 55 G HA3 -0.206 4.011 3.960 -0.004 -0.259 0.216 55 G C 0.409 175.305 174.900 -0.006 0.000 1.124 55 G CA 1.097 46.193 45.100 -0.006 0.000 0.764 55 G HN -0.132 7.983 8.290 -0.032 0.156 0.550 56 G N 1.429 110.221 108.800 -0.013 0.000 2.507 56 G HA2 -0.436 3.517 3.960 -0.012 0.000 0.221 56 G HA3 -0.436 3.516 3.960 -0.013 0.000 0.221 56 G C 0.913 175.810 174.900 -0.006 0.000 1.119 56 G CA 1.999 47.092 45.100 -0.011 0.000 0.751 56 G HN -0.643 7.541 8.290 -0.019 0.094 0.574 57 G N -0.397 108.400 108.800 -0.004 0.000 2.440 57 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.218 57 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.218 57 G C 0.333 175.234 174.900 0.001 0.000 1.154 57 G CA 1.147 46.246 45.100 -0.001 0.000 0.767 57 G HN -0.585 7.677 8.290 -0.005 0.025 0.552 58 K N -0.333 120.069 120.400 0.003 0.000 2.186 58 K HA -0.030 4.293 4.320 0.005 0.000 0.202 58 K C 0.408 177.011 176.600 0.005 0.000 1.052 58 K CA 1.219 57.509 56.287 0.006 0.000 0.965 58 K CB 0.563 33.069 32.500 0.011 0.000 0.746 58 K HN -0.373 7.781 8.250 0.003 0.098 0.457 59 D N -0.587 119.816 120.400 0.004 0.000 2.123 59 D HA -0.114 4.529 4.640 0.006 0.000 0.200 59 D C 0.865 177.166 176.300 0.000 0.000 0.976 59 D CA 1.732 55.733 54.000 0.003 0.000 0.831 59 D CB 0.460 41.260 40.800 -0.001 0.000 0.974 59 D HN -0.144 8.146 8.370 0.002 0.081 0.469 60 G N 0.000 108.799 108.800 -0.001 0.000 5.446 60 G HA2 0.000 nan 3.960 nan 0.000 0.244 60 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 60 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 60 G HN 0.000 8.175 8.290 -0.002 0.113 0.925