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 2js5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSEGAEELKA KLKKLNAQAT ALKMDLHDLA EDLPTGWNRI MEVAEKTYEA DATA SEQUENCE YRQLDEFRKS TASLEHHHHH H 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 4.486 4.480 0.010 0.000 0.000 1 M C 0.000 176.303 176.300 0.005 0.000 0.000 1 M CA 0.000 55.304 55.300 0.006 0.000 0.000 1 M CB 0.000 32.602 32.600 0.004 0.000 0.000 2 S N 1.838 117.543 115.700 0.009 0.000 2.542 2 S HA 0.347 4.820 4.470 0.005 0.000 0.276 2 S C -1.462 173.149 174.600 0.018 0.000 1.148 2 S CA -0.535 57.670 58.200 0.010 0.000 0.886 2 S CB 1.420 64.625 63.200 0.008 0.000 1.109 2 S HN -0.014 8.304 8.310 0.012 0.000 0.458 3 E N 3.119 123.331 120.200 0.021 0.000 2.293 3 E HA 0.265 4.635 4.350 0.034 0.000 0.270 3 E C -0.940 175.680 176.600 0.034 0.000 0.879 3 E CA -0.191 56.230 56.400 0.035 0.000 0.756 3 E CB 2.184 31.919 29.700 0.059 0.000 1.208 3 E HN 0.089 8.458 8.360 0.014 0.000 0.428 4 G N 0.444 109.266 108.800 0.036 0.000 2.580 4 G HA2 0.100 4.077 3.960 0.029 0.000 0.278 4 G HA3 0.100 4.078 3.960 0.030 0.000 0.278 4 G C -0.037 174.891 174.900 0.047 0.000 1.212 4 G CA -0.842 44.278 45.100 0.034 0.000 0.939 4 G HN 0.218 8.529 8.290 0.036 0.000 0.513 5 A N 0.465 123.310 122.820 0.043 0.000 1.972 5 A HA -0.256 4.103 4.320 0.064 0.000 0.219 5 A C 2.113 179.729 177.584 0.053 0.000 1.169 5 A CA 2.853 54.921 52.037 0.052 0.000 0.635 5 A CB -0.300 18.726 19.000 0.044 0.000 0.810 5 A HN 0.494 8.665 8.150 0.035 0.000 0.446 6 E N -1.428 118.796 120.200 0.039 0.000 2.047 6 E HA -0.304 4.063 4.350 0.029 0.000 0.191 6 E C 2.098 178.719 176.600 0.035 0.000 0.987 6 E CA 3.083 59.502 56.400 0.031 0.000 0.799 6 E CB -0.847 28.866 29.700 0.021 0.000 0.752 6 E HN 0.564 8.932 8.360 0.034 0.013 0.449 7 E N -0.685 119.540 120.200 0.041 0.000 2.085 7 E HA -0.246 4.121 4.350 0.028 0.000 0.194 7 E C 2.478 179.126 176.600 0.080 0.000 0.994 7 E CA 2.434 58.863 56.400 0.047 0.000 0.801 7 E CB -0.784 28.947 29.700 0.051 0.000 0.743 7 E HN 0.157 8.541 8.360 0.039 0.000 0.453 8 L N 0.433 121.730 121.223 0.123 0.000 1.994 8 L HA -0.352 4.219 4.340 0.384 0.000 0.208 8 L C 1.573 178.545 176.870 0.169 0.000 1.071 8 L CA 3.599 58.581 54.840 0.238 0.000 0.745 8 L CB -0.047 42.130 42.059 0.197 0.000 0.892 8 L HN 0.398 8.504 8.230 0.098 0.183 0.431 9 K N -0.840 119.614 120.400 0.090 0.000 2.026 9 K HA -0.373 3.980 4.320 0.054 0.000 0.208 9 K C 2.105 178.693 176.600 -0.019 0.000 1.048 9 K CA 2.686 58.997 56.287 0.040 0.000 0.929 9 K CB -0.558 31.961 32.500 0.032 0.000 0.713 9 K HN 0.114 8.414 8.250 0.083 0.000 0.439 10 A N -1.792 121.017 122.820 -0.019 0.000 1.902 10 A HA -0.262 4.030 4.320 -0.047 0.000 0.217 10 A C 2.092 179.616 177.584 -0.100 0.000 1.181 10 A CA 3.286 55.295 52.037 -0.046 0.000 0.623 10 A CB -0.829 18.155 19.000 -0.027 0.000 0.818 10 A HN 0.123 8.277 8.150 0.006 0.000 0.443 11 K N -0.749 119.578 120.400 -0.121 0.000 2.025 11 K HA -0.236 3.970 4.320 -0.190 0.000 0.207 11 K C 2.062 178.371 176.600 -0.484 0.000 1.049 11 K CA 2.960 59.099 56.287 -0.247 0.000 0.933 11 K CB 0.142 32.534 32.500 -0.179 0.000 0.714 11 K HN -0.363 7.843 8.250 -0.057 0.010 0.438 12 L N -0.353 120.533 121.223 -0.562 0.000 2.046 12 L HA -0.341 3.428 4.340 -0.951 0.000 0.208 12 L C 1.674 178.368 176.870 -0.293 0.000 1.077 12 L CA 3.170 57.665 54.840 -0.574 0.000 0.747 12 L CB -0.412 41.516 42.059 -0.219 0.000 0.896 12 L HN 0.338 8.246 8.230 -0.354 0.110 0.432 13 K N -0.846 119.444 120.400 -0.184 0.000 2.026 13 K HA -0.402 3.854 4.320 -0.107 0.000 0.208 13 K C 2.020 178.537 176.600 -0.139 0.000 1.048 13 K CA 2.895 59.107 56.287 -0.125 0.000 0.929 13 K CB -0.631 31.820 32.500 -0.081 0.000 0.713 13 K HN 0.275 8.318 8.250 -0.161 0.110 0.439 14 K N -0.288 120.018 120.400 -0.156 0.000 2.032 14 K HA -0.259 3.995 4.320 -0.110 0.000 0.209 14 K C 2.548 179.046 176.600 -0.170 0.000 1.048 14 K CA 2.781 58.982 56.287 -0.143 0.000 0.927 14 K CB -0.536 31.881 32.500 -0.138 0.000 0.712 14 K HN -0.293 7.753 8.250 -0.163 0.107 0.441 15 L N -2.113 118.967 121.223 -0.239 0.000 2.093 15 L HA -0.385 3.827 4.340 -0.213 0.000 0.208 15 L C 2.059 178.786 176.870 -0.239 0.000 1.085 15 L CA 3.229 57.918 54.840 -0.252 0.000 0.755 15 L CB -0.695 41.160 42.059 -0.340 0.000 0.904 15 L HN 0.141 8.126 8.230 -0.294 0.068 0.435 16 N N -0.290 118.282 118.700 -0.213 0.000 2.058 16 N HA -0.372 4.241 4.740 -0.212 0.000 0.191 16 N C 1.681 177.098 175.510 -0.155 0.000 1.037 16 N CA 3.405 56.348 53.050 -0.178 0.000 0.848 16 N CB -0.192 38.223 38.487 -0.121 0.000 1.021 16 N HN 0.371 8.510 8.380 -0.218 0.111 0.422 17 A N -0.746 122.001 122.820 -0.123 0.000 1.930 17 A HA -0.256 4.020 4.320 -0.073 0.000 0.217 17 A C 2.159 179.685 177.584 -0.098 0.000 1.175 17 A CA 2.983 54.966 52.037 -0.091 0.000 0.627 17 A CB -0.789 18.168 19.000 -0.072 0.000 0.815 17 A HN 0.084 8.159 8.150 -0.125 0.000 0.443 18 Q N -0.206 119.519 119.800 -0.125 0.000 2.020 18 Q HA -0.341 3.948 4.340 -0.084 0.000 0.202 18 Q C 2.127 178.040 176.000 -0.146 0.000 0.982 18 Q CA 3.137 58.868 55.803 -0.120 0.000 0.838 18 Q CB -0.073 28.587 28.738 -0.131 0.000 0.899 18 Q HN -0.015 8.078 8.270 -0.141 0.092 0.423 19 A N -1.719 120.944 122.820 -0.261 0.000 1.898 19 A HA -0.252 3.868 4.320 -0.334 0.000 0.216 19 A C 2.112 179.566 177.584 -0.215 0.000 1.181 19 A CA 3.215 54.989 52.037 -0.438 0.000 0.620 19 A CB -0.551 17.832 19.000 -1.028 0.000 0.819 19 A HN 0.377 8.255 8.150 -0.277 0.105 0.442 20 T N 2.261 116.731 114.554 -0.140 0.000 2.708 20 T HA -0.350 4.048 4.350 0.081 0.000 0.266 20 T C 1.810 176.526 174.700 0.026 0.000 1.037 20 T CA 5.084 67.182 62.100 -0.004 0.000 1.146 20 T CB -0.297 68.561 68.868 -0.016 0.000 0.865 20 T HN 0.116 8.247 8.240 -0.181 0.000 0.435 21 A N 1.425 124.242 122.820 -0.005 0.000 1.883 21 A HA -0.275 4.056 4.320 0.019 0.000 0.217 21 A C 1.677 179.282 177.584 0.035 0.000 1.186 21 A CA 3.160 55.204 52.037 0.011 0.000 0.624 21 A CB -0.809 18.187 19.000 -0.008 0.000 0.822 21 A HN -0.153 7.974 8.150 -0.038 0.000 0.444 22 L N -2.557 118.687 121.223 0.034 0.000 2.046 22 L HA -0.438 3.932 4.340 0.050 0.000 0.208 22 L C 2.221 179.155 176.870 0.106 0.000 1.077 22 L CA 2.809 57.687 54.840 0.062 0.000 0.747 22 L CB -0.578 41.516 42.059 0.059 0.000 0.896 22 L HN -0.593 7.641 8.230 0.007 0.000 0.432 23 K N -0.462 120.029 120.400 0.152 0.000 2.097 23 K HA -0.285 4.139 4.320 0.173 0.000 0.206 23 K C 2.608 179.286 176.600 0.130 0.000 1.049 23 K CA 2.936 59.331 56.287 0.179 0.000 0.933 23 K CB -0.194 32.476 32.500 0.283 0.000 0.717 23 K HN -0.219 8.119 8.250 0.146 0.000 0.442 24 M N -1.671 117.996 119.600 0.111 0.000 2.156 24 M HA -0.300 4.262 4.480 0.136 0.000 0.264 24 M C 2.012 178.388 176.300 0.128 0.000 1.067 24 M CA 4.334 59.705 55.300 0.118 0.000 1.131 24 M CB 0.120 32.771 32.600 0.084 0.000 1.368 24 M HN -0.063 8.287 8.290 0.099 0.000 0.416 25 D N 0.068 120.521 120.400 0.089 0.000 2.178 25 D HA -0.195 4.479 4.640 0.057 0.000 0.202 25 D C 2.286 178.628 176.300 0.071 0.000 0.974 25 D CA 3.314 57.353 54.000 0.066 0.000 0.841 25 D CB 0.378 41.206 40.800 0.046 0.000 0.953 25 D HN -0.300 8.118 8.370 0.080 0.000 0.478 26 L N -0.190 121.088 121.223 0.093 0.000 2.046 26 L HA -0.344 4.038 4.340 0.070 0.000 0.208 26 L C 0.858 177.797 176.870 0.115 0.000 1.077 26 L CA 3.117 58.013 54.840 0.093 0.000 0.747 26 L CB -0.243 41.876 42.059 0.100 0.000 0.896 26 L HN 0.028 8.307 8.230 0.100 0.010 0.432 27 H N -0.996 118.093 119.070 0.033 0.000 2.387 27 H HA -0.419 4.150 4.556 0.023 0.000 0.299 27 H C 2.028 177.371 175.328 0.024 0.000 1.099 27 H CA 3.799 59.862 56.048 0.025 0.000 1.315 27 H CB 0.198 29.974 29.762 0.023 0.000 1.380 27 H HN -0.524 7.806 8.280 0.221 0.082 0.513 28 D N -0.882 119.477 120.400 -0.070 0.000 2.162 28 D HA -0.239 4.251 4.640 -0.251 0.000 0.203 28 D C 2.134 178.395 176.300 -0.064 0.000 0.967 28 D CA 2.615 56.541 54.000 -0.124 0.000 0.840 28 D CB 0.337 41.110 40.800 -0.044 0.000 0.972 28 D HN -0.630 7.672 8.370 0.052 0.099 0.482 29 L N -0.456 120.761 121.223 -0.009 0.000 2.131 29 L HA -0.296 4.052 4.340 0.013 0.000 0.210 29 L C 0.731 177.610 176.870 0.015 0.000 1.092 29 L CA 2.429 57.277 54.840 0.013 0.000 0.759 29 L CB -0.190 41.888 42.059 0.032 0.000 0.903 29 L HN -0.099 7.957 8.230 0.013 0.181 0.435 30 A N -4.247 118.576 122.820 0.006 0.000 2.019 30 A HA -0.214 4.126 4.320 0.032 0.000 0.219 30 A C 2.307 179.883 177.584 -0.013 0.000 1.164 30 A CA 2.537 54.581 52.037 0.012 0.000 0.644 30 A CB -0.495 18.523 19.000 0.030 0.000 0.805 30 A HN -0.158 7.979 8.150 0.005 0.016 0.449 31 E N -3.024 117.143 120.200 -0.055 0.000 2.318 31 E HA -0.099 4.225 4.350 -0.042 0.000 0.193 31 E C 0.854 177.440 176.600 -0.024 0.000 0.998 31 E CA 1.333 57.699 56.400 -0.056 0.000 0.859 31 E CB 0.237 29.872 29.700 -0.109 0.000 0.812 31 E HN -0.605 7.570 8.360 -0.086 0.134 0.492 32 D N -1.078 119.318 120.400 -0.007 0.000 2.413 32 D HA 0.094 4.742 4.640 0.013 0.000 0.237 32 D C -0.706 175.627 176.300 0.054 0.000 1.171 32 D CA -0.907 53.105 54.000 0.020 0.000 0.839 32 D CB -0.083 40.730 40.800 0.022 0.000 0.950 32 D HN -0.573 7.623 8.370 -0.014 0.166 0.499 33 L N 0.100 121.349 121.223 0.043 0.000 2.472 33 L HA -0.131 4.274 4.340 0.109 0.000 0.273 33 L C -0.939 175.964 176.870 0.054 0.000 1.254 33 L CA 0.504 55.381 54.840 0.063 0.000 0.823 33 L CB -0.475 41.601 42.059 0.027 0.000 1.096 33 L HN -0.846 7.265 8.230 0.020 0.130 0.521 34 P HA -0.269 3.957 4.420 -0.323 0.000 0.047 34 P C -1.319 176.028 177.300 0.078 0.000 1.097 34 P CA 1.782 64.794 63.100 -0.147 0.000 1.019 34 P CB -0.744 30.761 31.700 -0.325 0.000 1.861 35 T N -2.863 111.815 114.554 0.206 0.000 3.053 35 T HA -0.002 4.475 4.350 0.210 0.000 0.236 35 T C 1.017 175.882 174.700 0.275 0.000 0.996 35 T CA 1.751 63.979 62.100 0.214 0.000 1.185 35 T CB 1.089 70.018 68.868 0.101 0.000 0.892 35 T HN -0.741 7.436 8.240 0.160 0.159 0.432 36 G N 0.632 109.554 108.800 0.202 0.000 3.609 36 G HA2 0.366 4.361 3.960 0.058 0.000 0.280 36 G HA3 0.366 4.448 3.960 0.068 -0.081 0.280 36 G C 0.931 175.898 174.900 0.112 0.000 1.155 36 G CA -0.538 44.628 45.100 0.110 0.000 0.876 36 G HN 0.239 8.675 8.290 0.168 -0.045 0.535 37 W N 0.302 121.599 121.300 -0.003 0.000 2.392 37 W HA -0.299 4.359 4.660 -0.002 0.000 0.279 37 W C -0.232 176.286 176.519 -0.001 0.000 1.225 37 W CA 0.564 57.908 57.345 -0.003 0.000 1.233 37 W CB -1.314 28.143 29.460 -0.004 0.000 1.122 37 W HN -0.168 8.320 8.180 0.666 0.092 0.561 38 N N 0.559 118.833 118.700 -0.711 0.000 2.512 38 N HA -0.167 4.093 4.740 -0.800 0.000 0.183 38 N C 0.373 175.704 175.510 -0.298 0.000 1.073 38 N CA 1.972 54.604 53.050 -0.696 0.000 0.911 38 N CB -0.178 37.859 38.487 -0.750 0.000 0.964 38 N HN -0.089 7.812 8.380 -0.732 0.040 0.447 39 R N -1.209 119.189 120.500 -0.171 0.000 2.397 39 R HA 0.167 4.451 4.340 -0.095 0.000 0.241 39 R C 0.560 176.839 176.300 -0.035 0.000 0.914 39 R CA -0.380 55.669 56.100 -0.085 0.000 1.071 39 R CB 0.785 31.052 30.300 -0.055 0.000 1.116 39 R HN -0.314 7.672 8.270 -0.154 0.192 0.524 40 I N 0.304 120.864 120.570 -0.017 0.000 2.118 40 I HA -0.561 3.630 4.170 0.035 0.000 0.241 40 I C 1.566 177.690 176.117 0.013 0.000 1.070 40 I CA 3.975 65.289 61.300 0.023 0.000 1.327 40 I CB -0.115 37.921 38.000 0.059 0.000 1.034 40 I HN -0.760 7.249 8.210 -0.037 0.178 0.405 41 M N -3.582 116.015 119.600 -0.006 0.000 2.374 41 M HA -0.320 4.161 4.480 0.001 0.000 0.264 41 M C 2.041 178.340 176.300 -0.002 0.000 1.067 41 M CA 3.361 58.657 55.300 -0.007 0.000 1.103 41 M CB -0.642 31.946 32.600 -0.020 0.000 1.402 41 M HN -0.288 7.989 8.290 -0.022 0.000 0.444 42 E N 1.544 121.739 120.200 -0.009 0.000 2.007 42 E HA -0.307 4.042 4.350 -0.001 0.000 0.194 42 E C 2.232 178.845 176.600 0.022 0.000 0.999 42 E CA 3.366 59.766 56.400 -0.000 0.000 0.811 42 E CB -0.111 29.582 29.700 -0.013 0.000 0.762 42 E HN -0.732 7.487 8.360 -0.021 0.128 0.450 43 V N -0.493 119.436 119.914 0.026 0.000 2.515 43 V HA -0.372 3.775 4.120 0.046 0.000 0.250 43 V C 2.282 178.416 176.094 0.066 0.000 1.058 43 V CA 3.409 65.736 62.300 0.045 0.000 1.064 43 V CB -1.157 30.693 31.823 0.044 0.000 0.675 43 V HN -0.621 7.578 8.190 0.016 0.000 0.461 44 A N 0.101 122.954 122.820 0.055 0.000 1.877 44 A HA -0.364 4.003 4.320 0.079 0.000 0.216 44 A C 1.856 179.495 177.584 0.091 0.000 1.186 44 A CA 3.587 55.662 52.037 0.064 0.000 0.620 44 A CB -0.996 18.023 19.000 0.032 0.000 0.822 44 A HN -0.074 8.087 8.150 0.039 0.013 0.443 45 E N -1.323 118.917 120.200 0.067 0.000 2.031 45 E HA -0.357 4.048 4.350 0.092 0.000 0.193 45 E C 2.254 178.947 176.600 0.156 0.000 0.994 45 E CA 3.105 59.562 56.400 0.096 0.000 0.800 45 E CB -0.006 29.724 29.700 0.051 0.000 0.752 45 E HN -0.133 8.145 8.360 0.041 0.107 0.447 46 K N -1.236 119.227 120.400 0.105 0.000 2.032 46 K HA -0.258 4.112 4.320 0.082 0.000 0.209 46 K C 2.847 179.519 176.600 0.120 0.000 1.048 46 K CA 2.819 59.160 56.287 0.091 0.000 0.927 46 K CB -0.397 32.137 32.500 0.056 0.000 0.712 46 K HN 0.129 8.425 8.250 0.078 0.000 0.441 47 T N 2.286 116.932 114.554 0.153 0.000 2.746 47 T HA -0.295 4.181 4.350 0.210 0.000 0.267 47 T C 1.570 176.446 174.700 0.292 0.000 1.039 47 T CA 5.010 67.243 62.100 0.221 0.000 1.142 47 T CB -0.134 68.856 68.868 0.203 0.000 0.866 47 T HN 0.266 8.475 8.240 0.135 0.112 0.444 48 Y N 2.622 122.995 120.300 0.121 0.000 2.145 48 Y HA -0.481 4.136 4.550 0.112 0.000 0.286 48 Y C 1.608 177.575 175.900 0.111 0.000 1.145 48 Y CA 3.704 61.867 58.100 0.104 0.000 1.148 48 Y CB 0.012 38.505 38.460 0.055 0.000 0.981 48 Y HN -0.316 8.154 8.280 0.316 0.000 0.507 49 E N -1.155 119.138 120.200 0.154 0.000 2.072 49 E HA -0.428 3.895 4.350 -0.046 0.000 0.191 49 E C 2.342 178.924 176.600 -0.030 0.000 0.985 49 E CA 2.742 59.166 56.400 0.040 0.000 0.801 49 E CB -0.205 29.562 29.700 0.113 0.000 0.750 49 E HN 0.377 8.797 8.360 0.283 0.110 0.452 50 A N -0.335 122.484 122.820 -0.002 0.000 1.877 50 A HA -0.261 4.004 4.320 -0.092 0.000 0.216 50 A C 2.311 179.800 177.584 -0.159 0.000 1.186 50 A CA 3.186 55.169 52.037 -0.089 0.000 0.620 50 A CB -0.637 18.296 19.000 -0.112 0.000 0.822 50 A HN 0.524 8.595 8.150 0.055 0.112 0.443 51 Y N -2.406 117.837 120.300 -0.096 0.000 2.373 51 Y HA -0.301 4.205 4.550 -0.073 0.000 0.293 51 Y C 2.337 178.145 175.900 -0.153 0.000 1.129 51 Y CA 3.987 62.023 58.100 -0.106 0.000 1.226 51 Y CB 0.062 38.466 38.460 -0.094 0.000 1.000 51 Y HN -0.301 8.073 8.280 0.157 0.000 0.549 52 R N -0.102 120.326 120.500 -0.120 0.000 2.090 52 R HA -0.357 3.887 4.340 -0.159 0.000 0.228 52 R C 1.579 177.828 176.300 -0.084 0.000 1.110 52 R CA 3.009 58.995 56.100 -0.190 0.000 0.973 52 R CB -1.313 28.745 30.300 -0.405 0.000 0.869 52 R HN 0.274 8.361 8.270 -0.163 0.086 0.440 53 Q N 0.252 120.011 119.800 -0.069 0.000 2.167 53 Q HA -0.261 4.074 4.340 -0.009 0.000 0.202 53 Q C 2.298 178.295 176.000 -0.004 0.000 0.970 53 Q CA 3.128 58.913 55.803 -0.030 0.000 0.855 53 Q CB 0.024 28.737 28.738 -0.040 0.000 0.911 53 Q HN 0.352 8.459 8.270 -0.088 0.110 0.438 54 L N -0.047 121.148 121.223 -0.046 0.000 2.046 54 L HA -0.365 3.957 4.340 -0.030 0.000 0.208 54 L C 1.591 178.500 176.870 0.065 0.000 1.077 54 L CA 3.269 58.094 54.840 -0.025 0.000 0.747 54 L CB -0.254 41.734 42.059 -0.119 0.000 0.896 54 L HN -0.009 7.990 8.230 -0.086 0.179 0.432 55 D N -1.626 118.795 120.400 0.035 0.000 2.117 55 D HA -0.312 4.350 4.640 0.036 0.000 0.198 55 D C 2.025 178.338 176.300 0.021 0.000 0.982 55 D CA 3.718 57.734 54.000 0.027 0.000 0.828 55 D CB -0.001 40.801 40.800 0.003 0.000 0.967 55 D HN -0.168 8.131 8.370 0.011 0.078 0.464 56 E N -0.111 120.104 120.200 0.026 0.000 2.118 56 E HA -0.340 4.008 4.350 -0.003 0.000 0.195 56 E C 2.113 178.743 176.600 0.049 0.000 0.992 56 E CA 3.056 59.471 56.400 0.024 0.000 0.804 56 E CB -0.441 29.275 29.700 0.027 0.000 0.741 56 E HN 0.104 8.294 8.360 0.014 0.178 0.458 57 F N 1.393 121.312 119.950 -0.052 0.000 2.146 57 F HA -0.411 4.090 4.527 -0.043 0.000 0.298 57 F C 1.303 177.066 175.800 -0.062 0.000 1.096 57 F CA 3.928 61.897 58.000 -0.051 0.000 1.275 57 F CB 0.088 39.056 39.000 -0.054 0.000 1.008 57 F HN 0.235 8.573 8.300 0.211 0.088 0.480 58 R N -1.477 119.034 120.500 0.017 0.000 2.081 58 R HA -0.539 3.717 4.340 -0.140 0.000 0.235 58 R C 2.466 178.648 176.300 -0.198 0.000 1.131 58 R CA 3.858 59.898 56.100 -0.100 0.000 0.960 58 R CB -0.229 30.055 30.300 -0.025 0.000 0.856 58 R HN -0.039 8.227 8.270 0.133 0.084 0.436 59 K N -2.676 117.641 120.400 -0.138 0.000 2.155 59 K HA -0.250 3.976 4.320 -0.156 0.000 0.203 59 K C 2.038 178.545 176.600 -0.155 0.000 1.052 59 K CA 3.361 59.566 56.287 -0.137 0.000 0.948 59 K CB -0.565 31.885 32.500 -0.084 0.000 0.728 59 K HN 0.382 8.582 8.250 -0.084 0.000 0.448 60 S N 0.653 116.242 115.700 -0.185 0.000 2.377 60 S HA -0.161 4.234 4.470 -0.125 0.000 0.223 60 S C 1.975 176.423 174.600 -0.254 0.000 1.030 60 S CA 3.805 61.891 58.200 -0.190 0.000 0.970 60 S CB -0.155 62.938 63.200 -0.179 0.000 0.830 60 S HN -0.397 7.697 8.310 -0.186 0.104 0.473 61 T N 2.892 117.194 114.554 -0.420 0.000 2.951 61 T HA -0.209 3.945 4.350 -0.326 0.000 0.268 61 T C 1.268 175.833 174.700 -0.224 0.000 1.073 61 T CA 2.831 64.693 62.100 -0.397 0.000 1.134 61 T CB -0.155 68.344 68.868 -0.616 0.000 0.884 61 T HN 0.107 8.032 8.240 -0.525 0.000 0.479 62 A N 2.433 125.108 122.820 -0.241 0.000 1.858 62 A HA -0.244 3.968 4.320 -0.180 0.000 0.216 62 A C 1.605 179.163 177.584 -0.044 0.000 1.190 62 A CA 3.320 55.249 52.037 -0.181 0.000 0.617 62 A CB -1.030 17.819 19.000 -0.252 0.000 0.827 62 A HN -0.101 7.860 8.150 -0.281 0.021 0.443 63 S N -2.098 113.571 115.700 -0.052 0.000 2.399 63 S HA -0.273 4.236 4.470 0.065 0.000 0.231 63 S C 1.921 176.541 174.600 0.033 0.000 1.022 63 S CA 2.894 61.103 58.200 0.014 0.000 0.983 63 S CB -0.076 63.121 63.200 -0.005 0.000 0.803 63 S HN -0.748 7.503 8.310 -0.098 0.000 0.480 64 L N 0.763 121.978 121.223 -0.014 0.000 2.044 64 L HA -0.142 4.201 4.340 0.005 0.000 0.205 64 L C 1.448 178.342 176.870 0.041 0.000 1.075 64 L CA 2.524 57.361 54.840 -0.005 0.000 0.747 64 L CB -0.035 41.991 42.059 -0.054 0.000 0.903 64 L HN -0.551 7.522 8.230 -0.062 0.120 0.435 65 E N -5.100 115.133 120.200 0.054 0.000 2.418 65 E HA -0.172 4.226 4.350 0.081 0.000 0.197 65 E C -0.246 176.463 176.600 0.183 0.000 1.026 65 E CA 0.437 56.898 56.400 0.102 0.000 0.862 65 E CB 0.501 30.278 29.700 0.129 0.000 0.799 65 E HN -0.073 8.191 8.360 0.019 0.107 0.518 66 H N -3.007 116.097 119.070 0.057 0.000 2.936 66 H HA -0.369 4.236 4.556 0.082 0.000 0.276 66 H C -1.906 173.493 175.328 0.117 0.000 1.216 66 H CA 0.512 56.606 56.048 0.075 0.000 1.132 66 H CB -1.717 28.073 29.762 0.047 0.000 1.303 66 H HN -0.518 7.666 8.280 0.167 0.197 0.370 67 H N -0.364 118.667 119.070 -0.065 0.000 3.157 67 H HA -0.073 4.363 4.556 -0.201 0.000 0.260 67 H C -1.341 173.883 175.328 -0.172 0.000 1.232 67 H CA 0.030 55.986 56.048 -0.154 0.000 1.488 67 H CB -0.404 29.279 29.762 -0.132 0.000 1.548 67 H HN -0.074 8.199 8.280 0.170 0.109 0.487 68 H N 6.427 125.436 119.070 -0.103 0.000 3.058 68 H HA 0.157 4.676 4.556 -0.063 0.000 0.266 68 H C -1.327 173.948 175.328 -0.088 0.000 1.135 68 H CA -0.115 55.877 56.048 -0.093 0.000 1.174 68 H CB 1.415 31.081 29.762 -0.160 0.000 1.581 68 H HN 0.338 8.583 8.280 -0.058 0.000 0.553 69 H N -5.017 113.976 119.070 -0.128 0.000 2.907 69 H HA 0.250 4.634 4.556 -0.286 0.000 0.361 69 H C -1.613 173.538 175.328 -0.296 0.000 1.194 69 H CA -1.639 54.269 56.048 -0.233 0.000 1.152 69 H CB 1.458 31.123 29.762 -0.161 0.000 1.867 69 H HN -0.496 7.605 8.280 -0.298 0.000 0.561 70 H N -2.236 116.820 119.070 -0.023 0.000 2.669 70 H HA 0.119 4.600 4.556 -0.126 0.000 0.318 70 H C 0.367 175.616 175.328 -0.131 0.000 1.429 70 H CA -1.035 54.969 56.048 -0.074 0.000 1.460 70 H CB 1.501 31.302 29.762 0.065 0.000 1.784 70 H HN 0.102 8.406 8.280 0.041 0.000 0.750 71 H N 0.000 119.176 119.070 0.176 0.000 0.000 71 H HA 0.000 4.631 4.556 0.125 0.000 0.000 71 H CA 0.000 56.114 56.048 0.109 0.000 0.000 71 H CB 0.000 29.794 29.762 0.053 0.000 0.000 71 H HN 0.000 8.510 8.280 0.384 0.000 0.000