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 2k5e_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTQKFTKDMT FAQALQTHPG VAGVLRSYNL GCIGCMGAQN ESLEQGANAH DATA SEQUENCE GLNVEDILRD LNALALEHHH HHH 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 4.477 4.480 -0.005 0.000 0.000 1 M C 0.000 176.296 176.300 -0.007 0.000 0.000 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.000 1 M CB 0.000 32.598 32.600 -0.004 0.000 0.000 2 T N 1.763 116.311 114.554 -0.010 0.000 2.880 2 T HA 0.318 4.661 4.350 -0.011 0.000 0.279 2 T C -0.916 173.777 174.700 -0.012 0.000 0.990 2 T CA -0.093 61.999 62.100 -0.013 0.000 0.938 2 T CB 1.276 70.131 68.868 -0.021 0.000 1.206 2 T HN 0.156 8.390 8.240 -0.010 0.000 0.573 3 Q N 1.292 121.083 119.800 -0.014 0.000 2.333 3 Q HA 0.157 4.500 4.340 0.005 0.000 0.267 3 Q C -0.584 175.388 176.000 -0.046 0.000 1.012 3 Q CA -0.736 55.064 55.803 -0.005 0.000 0.824 3 Q CB 2.466 31.217 28.738 0.021 0.000 1.290 3 Q HN 0.271 8.530 8.270 -0.019 0.000 0.449 4 K N 1.310 121.661 120.400 -0.082 0.000 2.280 4 K HA -0.188 3.998 4.320 -0.224 0.000 0.202 4 K C -0.135 176.153 176.600 -0.520 0.000 1.047 4 K CA 1.801 57.923 56.287 -0.275 0.000 0.942 4 K CB 0.367 32.681 32.500 -0.309 0.000 0.739 4 K HN 0.386 8.619 8.250 -0.029 0.000 0.457 5 F N -2.587 117.339 119.950 -0.040 0.000 2.403 5 F HA 0.254 4.747 4.527 -0.057 0.000 0.355 5 F C -0.650 175.106 175.800 -0.073 0.000 1.119 5 F CA -0.964 56.999 58.000 -0.062 0.000 1.007 5 F CB 1.737 40.688 39.000 -0.081 0.000 1.194 5 F HN -0.592 7.965 8.300 0.094 -0.200 0.443 6 T N 2.195 116.779 114.554 0.049 0.000 2.930 6 T HA 0.441 4.797 4.350 0.011 0.000 0.290 6 T C 0.883 175.562 174.700 -0.034 0.000 1.052 6 T CA -3.538 58.562 62.100 0.000 0.000 1.017 6 T CB 2.290 71.143 68.868 -0.024 0.000 1.137 6 T HN -0.146 8.105 8.240 0.019 0.000 0.511 7 K N 2.141 122.515 120.400 -0.043 0.000 2.283 7 K HA -0.217 4.044 4.320 -0.100 0.000 0.202 7 K C 1.009 177.564 176.600 -0.075 0.000 1.048 7 K CA 2.557 58.804 56.287 -0.068 0.000 0.948 7 K CB -0.367 32.108 32.500 -0.042 0.000 0.742 7 K HN 0.528 8.761 8.250 -0.029 0.000 0.458 8 D N -0.558 119.809 120.400 -0.055 0.000 2.194 8 D HA -0.122 4.493 4.640 -0.040 0.000 0.204 8 D C -0.162 176.103 176.300 -0.059 0.000 0.964 8 D CA 2.096 56.068 54.000 -0.047 0.000 0.846 8 D CB 1.004 41.784 40.800 -0.033 0.000 0.962 8 D HN -0.496 7.797 8.370 -0.045 0.050 0.490 9 M N -3.839 115.717 119.600 -0.072 0.000 2.228 9 M HA 0.178 4.626 4.480 -0.053 0.000 0.326 9 M C -0.766 175.466 176.300 -0.114 0.000 1.122 9 M CA 0.821 56.077 55.300 -0.073 0.000 1.161 9 M CB 1.735 34.296 32.600 -0.065 0.000 1.437 9 M HN -1.001 7.248 8.290 -0.070 0.000 0.465 10 T N -3.443 111.069 114.554 -0.070 0.000 2.899 10 T HA 0.213 4.600 4.350 -0.096 -0.094 0.284 10 T C 1.149 175.811 174.700 -0.062 0.000 1.004 10 T CA -1.767 60.301 62.100 -0.053 0.000 1.043 10 T CB 1.850 70.743 68.868 0.042 0.000 1.013 10 T HN -0.407 7.810 8.240 -0.039 0.000 0.518 11 F N 1.630 121.593 119.950 0.022 0.000 2.126 11 F HA -0.432 4.112 4.527 0.029 0.000 0.299 11 F C 1.748 177.568 175.800 0.033 0.000 1.096 11 F CA 5.133 63.147 58.000 0.022 0.000 1.255 11 F CB -0.773 38.228 39.000 0.001 0.000 0.997 11 F HN 0.386 8.808 8.300 0.205 0.000 0.479 12 A N -1.781 121.165 122.820 0.210 0.000 1.908 12 A HA -0.358 4.036 4.320 0.123 0.000 0.218 12 A C 2.183 179.820 177.584 0.089 0.000 1.181 12 A CA 3.016 55.127 52.037 0.124 0.000 0.627 12 A CB -0.800 18.254 19.000 0.090 0.000 0.818 12 A HN 0.022 8.310 8.150 0.230 0.000 0.445 13 Q N -1.491 118.350 119.800 0.068 0.000 2.079 13 Q HA -0.338 4.019 4.340 0.029 0.000 0.200 13 Q C 2.514 178.554 176.000 0.068 0.000 0.974 13 Q CA 2.735 58.561 55.803 0.039 0.000 0.840 13 Q CB 0.033 28.773 28.738 0.004 0.000 0.898 13 Q HN -0.580 7.730 8.270 0.067 0.000 0.430 14 A N 0.859 123.748 122.820 0.115 0.000 1.883 14 A HA -0.293 4.219 4.320 0.320 0.000 0.217 14 A C 1.905 179.655 177.584 0.277 0.000 1.186 14 A CA 3.252 55.446 52.037 0.263 0.000 0.624 14 A CB -0.675 18.469 19.000 0.241 0.000 0.822 14 A HN -0.271 7.930 8.150 0.085 0.000 0.444 15 L N -3.386 117.946 121.223 0.181 0.000 2.042 15 L HA -0.357 4.071 4.340 0.146 0.000 0.210 15 L C 2.502 179.441 176.870 0.115 0.000 1.076 15 L CA 2.523 57.448 54.840 0.142 0.000 0.749 15 L CB -0.371 41.755 42.059 0.110 0.000 0.893 15 L HN 0.031 8.362 8.230 0.168 0.000 0.432 16 Q N -5.119 114.732 119.800 0.086 0.000 2.472 16 Q HA -0.115 4.245 4.340 0.033 0.000 0.208 16 Q C 1.576 177.585 176.000 0.015 0.000 0.958 16 Q CA 1.777 57.605 55.803 0.040 0.000 0.932 16 Q CB -0.439 28.312 28.738 0.023 0.000 1.007 16 Q HN -0.538 7.785 8.270 0.089 0.000 0.508 17 T N 0.638 115.229 114.554 0.062 0.000 2.939 17 T HA -0.072 4.222 4.350 -0.094 0.000 0.254 17 T C 0.207 174.878 174.700 -0.048 0.000 1.041 17 T CA 2.589 64.693 62.100 0.006 0.000 1.142 17 T CB 1.224 70.085 68.868 -0.012 0.000 0.874 17 T HN -0.487 7.642 8.240 0.129 0.188 0.452 18 H N -0.844 118.355 119.070 0.216 0.000 3.096 18 H HA 0.380 5.009 4.556 0.122 0.000 0.335 18 H C -2.046 173.345 175.328 0.106 0.000 0.990 18 H CA -1.254 54.901 56.048 0.179 0.000 1.393 18 H CB 2.116 32.041 29.762 0.272 0.000 1.742 18 H HN -0.454 8.048 8.280 0.370 0.000 0.501 19 P HA -0.142 4.325 4.420 0.078 0.000 0.217 19 P C 1.477 178.825 177.300 0.080 0.000 1.148 19 P CA 1.944 65.097 63.100 0.089 0.000 0.828 19 P CB 0.476 32.211 31.700 0.058 0.000 0.783 20 G N -2.770 106.088 108.800 0.096 0.000 2.470 20 G HA2 -0.175 3.805 3.960 0.033 0.000 0.220 20 G HA3 -0.175 3.813 3.960 0.046 0.000 0.220 20 G C 1.347 176.244 174.900 -0.004 0.000 1.121 20 G CA 1.372 46.499 45.100 0.045 0.000 0.766 20 G HN 0.268 8.623 8.290 0.145 0.022 0.553 21 V N 2.191 122.103 119.914 -0.002 0.000 2.392 21 V HA -0.491 3.519 4.120 -0.184 0.000 0.249 21 V C 1.310 177.386 176.094 -0.030 0.000 1.059 21 V CA 3.112 65.365 62.300 -0.077 0.000 1.051 21 V CB -1.013 30.786 31.823 -0.040 0.000 0.658 21 V HN -0.044 8.032 8.190 0.073 0.159 0.455 22 A N 0.196 123.026 122.820 0.017 0.000 1.883 22 A HA -0.364 3.974 4.320 0.031 0.000 0.217 22 A C 1.581 179.172 177.584 0.012 0.000 1.186 22 A CA 3.668 55.719 52.037 0.023 0.000 0.624 22 A CB -0.939 18.079 19.000 0.030 0.000 0.822 22 A HN -0.199 7.958 8.150 0.036 0.014 0.444 23 G N -1.924 106.880 108.800 0.007 0.000 2.421 23 G HA2 -0.273 3.698 3.960 0.018 0.000 0.216 23 G HA3 -0.273 3.691 3.960 0.006 0.000 0.216 23 G C 1.723 176.635 174.900 0.019 0.000 1.171 23 G CA 2.099 47.206 45.100 0.011 0.000 0.775 23 G HN -0.524 7.770 8.290 0.008 0.000 0.543 24 V N 3.078 122.979 119.914 -0.022 0.000 2.255 24 V HA -0.485 3.655 4.120 0.034 0.000 0.247 24 V C 2.008 178.082 176.094 -0.032 0.000 1.051 24 V CA 3.988 66.252 62.300 -0.060 0.000 1.018 24 V CB -0.622 31.065 31.823 -0.227 0.000 0.641 24 V HN -0.605 7.558 8.190 -0.044 0.000 0.445 25 L N -1.562 119.631 121.223 -0.050 0.000 2.012 25 L HA -0.493 3.837 4.340 -0.016 0.000 0.210 25 L C 2.272 179.186 176.870 0.073 0.000 1.073 25 L CA 3.463 58.308 54.840 0.008 0.000 0.748 25 L CB -0.821 41.258 42.059 0.032 0.000 0.891 25 L HN 0.294 8.487 8.230 -0.062 0.000 0.431 26 R N -2.166 118.367 120.500 0.055 0.000 2.096 26 R HA -0.369 4.085 4.340 0.044 -0.088 0.235 26 R C 3.249 179.603 176.300 0.090 0.000 1.127 26 R CA 3.413 59.547 56.100 0.056 0.000 0.968 26 R CB -0.437 29.884 30.300 0.034 0.000 0.861 26 R HN 0.225 8.516 8.270 0.036 0.000 0.440 27 S N -0.279 115.500 115.700 0.131 0.000 2.402 27 S HA -0.176 4.338 4.470 0.074 0.000 0.229 27 S C 0.861 175.560 174.600 0.165 0.000 1.021 27 S CA 2.778 61.066 58.200 0.146 0.000 0.974 27 S CB 0.121 63.434 63.200 0.189 0.000 0.800 27 S HN -0.137 8.247 8.310 0.123 0.000 0.484 28 Y N -1.110 119.190 120.300 0.001 0.000 2.537 28 Y HA 0.158 4.717 4.550 0.013 0.000 0.303 28 Y C -1.062 174.853 175.900 0.025 0.000 1.176 28 Y CA -1.004 57.101 58.100 0.009 0.000 1.273 28 Y CB -1.067 37.394 38.460 0.002 0.000 1.110 28 Y HN -0.514 7.885 8.280 0.421 0.134 0.518 29 N N -2.856 115.929 118.700 0.141 0.000 2.900 29 N HA -0.360 4.446 4.740 0.110 0.000 0.240 29 N C -0.537 175.062 175.510 0.148 0.000 0.953 29 N CA 1.753 54.891 53.050 0.147 0.000 0.950 29 N CB -0.768 37.822 38.487 0.172 0.000 1.102 29 N HN -0.404 7.863 8.380 0.124 0.188 0.593 30 L N -2.409 118.823 121.223 0.014 0.000 2.629 30 L HA 0.228 4.239 4.340 -0.548 0.000 0.230 30 L C 0.947 177.730 176.870 -0.146 0.000 1.151 30 L CA -0.170 54.538 54.840 -0.220 0.000 0.924 30 L CB -1.388 40.582 42.059 -0.149 0.000 1.137 30 L HN 0.386 8.579 8.230 0.086 0.089 0.457 31 G N 0.147 108.930 108.800 -0.028 0.000 2.443 31 G HA2 -0.138 3.801 3.960 -0.035 0.000 0.219 31 G HA3 -0.138 3.825 3.960 0.004 0.000 0.219 31 G C 0.281 175.158 174.900 -0.038 0.000 1.131 31 G CA 1.787 46.872 45.100 -0.025 0.000 0.775 31 G HN 0.313 8.523 8.290 0.023 0.093 0.547 32 C N 1.847 121.146 119.300 -0.002 0.000 2.466 32 C HA -0.293 4.167 4.460 -0.001 0.000 0.283 32 C C 1.183 176.138 174.990 -0.058 0.000 1.472 32 C CA 1.811 60.833 59.018 0.008 0.000 1.765 32 C CB -0.505 27.285 27.740 0.084 0.000 1.724 32 C HN -0.471 7.762 8.230 0.048 0.026 0.560 33 I N -1.382 119.081 120.570 -0.178 0.000 2.315 33 I HA -0.406 3.581 4.170 -0.305 0.000 0.251 33 I C 1.232 177.256 176.117 -0.154 0.000 1.125 33 I CA 2.845 63.964 61.300 -0.302 0.000 1.392 33 I CB -1.057 36.569 38.000 -0.625 0.000 1.065 33 I HN -0.703 7.298 8.210 -0.202 0.088 0.424 34 G N -1.413 107.332 108.800 -0.091 0.000 2.403 34 G HA2 -0.289 3.649 3.960 -0.037 0.000 0.216 34 G HA3 -0.289 3.653 3.960 -0.030 0.000 0.216 34 G C 0.841 175.723 174.900 -0.030 0.000 1.154 34 G CA 1.755 46.829 45.100 -0.044 0.000 0.784 34 G HN -0.258 7.954 8.290 -0.090 0.024 0.538 35 C N 1.528 120.811 119.300 -0.028 0.000 2.518 35 C HA -0.150 4.303 4.460 -0.012 0.000 0.279 35 C C 1.469 176.449 174.990 -0.016 0.000 1.279 35 C CA 1.434 60.442 59.018 -0.017 0.000 1.703 35 C CB 0.153 27.886 27.740 -0.012 0.000 2.072 35 C HN -0.491 7.625 8.230 -0.034 0.094 0.487 36 M N -2.115 117.472 119.600 -0.020 0.000 2.700 36 M HA -0.048 4.427 4.480 -0.008 0.000 0.249 36 M C 0.824 177.115 176.300 -0.014 0.000 1.082 36 M CA 1.535 56.827 55.300 -0.013 0.000 1.077 36 M CB 0.143 32.741 32.600 -0.004 0.000 1.477 36 M HN -0.241 8.034 8.290 -0.025 0.000 0.529 37 G N -2.346 106.442 108.800 -0.021 0.000 2.176 37 G HA2 -0.329 3.627 3.960 -0.007 0.000 0.252 37 G HA3 -0.329 3.632 3.960 0.001 0.000 0.252 37 G C -0.154 174.743 174.900 -0.005 0.000 1.024 37 G CA 0.132 45.227 45.100 -0.008 0.000 0.755 37 G HN -0.410 7.772 8.290 -0.028 0.091 0.507 38 A N -0.851 121.940 122.820 -0.048 0.000 2.259 38 A HA -0.107 4.230 4.320 0.029 0.000 0.208 38 A C 1.152 178.761 177.584 0.041 0.000 1.201 38 A CA 0.544 52.553 52.037 -0.047 0.000 0.824 38 A CB -0.433 18.422 19.000 -0.241 0.000 0.838 38 A HN 0.018 8.095 8.150 -0.083 0.023 0.485 39 Q N -0.577 119.247 119.800 0.040 0.000 2.096 39 Q HA -0.324 4.108 4.340 0.153 0.000 0.204 39 Q C 1.198 177.286 176.000 0.146 0.000 0.982 39 Q CA 2.876 58.743 55.803 0.107 0.000 0.850 39 Q CB -0.456 28.317 28.738 0.059 0.000 0.901 39 Q HN 0.054 8.226 8.270 0.006 0.101 0.422 40 N N -4.131 114.632 118.700 0.106 0.000 2.370 40 N HA -0.018 4.771 4.740 0.082 0.000 0.198 40 N C -1.001 174.575 175.510 0.110 0.000 1.156 40 N CA -0.199 52.904 53.050 0.090 0.000 0.839 40 N CB 0.040 38.561 38.487 0.057 0.000 0.989 40 N HN -0.322 8.097 8.380 0.080 0.010 0.468 41 E N 0.307 120.619 120.200 0.187 0.000 2.202 41 E HA 0.173 4.600 4.350 0.128 0.000 0.272 41 E C -1.318 175.404 176.600 0.203 0.000 0.951 41 E CA -1.675 54.849 56.400 0.207 0.000 0.813 41 E CB 2.390 32.236 29.700 0.244 0.000 1.151 41 E HN -0.497 7.794 8.360 0.244 0.215 0.398 42 S N 3.816 119.559 115.700 0.071 0.000 2.585 42 S HA -0.050 4.429 4.470 -0.135 -0.090 0.273 42 S C 1.667 176.110 174.600 -0.261 0.000 1.339 42 S CA 1.346 59.495 58.200 -0.085 0.000 1.028 42 S CB 0.798 63.971 63.200 -0.046 0.000 0.906 42 S HN 0.579 8.937 8.310 0.080 0.000 0.528 43 L N 3.785 124.681 121.223 -0.545 0.000 2.043 43 L HA -0.406 2.832 4.340 -1.838 0.000 0.212 43 L C 1.867 178.586 176.870 -0.250 0.000 1.075 43 L CA 3.925 58.293 54.840 -0.787 0.000 0.752 43 L CB -0.548 41.197 42.059 -0.523 0.000 0.891 43 L HN 0.510 8.490 8.230 -0.417 0.000 0.432 44 E N -1.898 118.231 120.200 -0.118 0.000 2.110 44 E HA -0.425 3.920 4.350 -0.008 0.000 0.193 44 E C 2.148 178.779 176.600 0.051 0.000 0.988 44 E CA 3.192 59.582 56.400 -0.017 0.000 0.804 44 E CB -0.331 29.360 29.700 -0.015 0.000 0.745 44 E HN -0.521 7.756 8.360 -0.139 0.000 0.458 45 Q N -1.160 118.682 119.800 0.070 0.000 2.050 45 Q HA -0.296 4.099 4.340 0.091 0.000 0.202 45 Q C 2.806 178.920 176.000 0.191 0.000 0.980 45 Q CA 2.715 58.590 55.803 0.119 0.000 0.840 45 Q CB -0.115 28.695 28.738 0.119 0.000 0.898 45 Q HN -0.546 7.637 8.270 0.031 0.106 0.424 46 G N -2.197 106.802 108.800 0.332 0.000 2.422 46 G HA2 -0.302 3.851 3.960 0.230 0.000 0.218 46 G HA3 -0.302 3.941 3.960 0.471 0.000 0.218 46 G C 0.570 175.605 174.900 0.225 0.000 1.140 46 G CA 1.381 46.677 45.100 0.327 0.000 0.775 46 G HN -0.390 8.150 8.290 0.416 0.000 0.545 47 A N 2.166 125.119 122.820 0.223 0.000 1.851 47 A HA -0.436 3.964 4.320 0.132 0.000 0.216 47 A C 2.004 179.680 177.584 0.153 0.000 1.195 47 A CA 3.077 55.204 52.037 0.149 0.000 0.622 47 A CB -0.412 18.649 19.000 0.101 0.000 0.831 47 A HN -0.063 8.219 8.150 0.241 0.013 0.444 48 N N -0.835 117.941 118.700 0.126 0.000 2.223 48 N HA -0.298 4.498 4.740 0.095 0.000 0.185 48 N C 2.675 178.261 175.510 0.126 0.000 1.016 48 N CA 3.227 56.341 53.050 0.106 0.000 0.863 48 N CB 0.017 38.551 38.487 0.078 0.000 0.983 48 N HN -0.194 8.254 8.380 0.114 0.000 0.429 49 A N 0.281 123.203 122.820 0.169 0.000 1.978 49 A HA -0.157 4.225 4.320 0.103 0.000 0.220 49 A C 0.713 178.404 177.584 0.179 0.000 1.170 49 A CA 2.534 54.677 52.037 0.177 0.000 0.636 49 A CB -0.499 18.640 19.000 0.232 0.000 0.810 49 A HN -0.217 8.028 8.150 0.177 0.011 0.448 50 H N -3.567 115.531 119.070 0.048 0.000 2.520 50 H HA 0.077 4.647 4.556 0.024 0.000 0.284 50 H C 0.260 175.611 175.328 0.040 0.000 1.037 50 H CA -0.982 55.089 56.048 0.039 0.000 1.168 50 H CB 0.492 30.283 29.762 0.048 0.000 1.497 50 H HN -0.614 7.769 8.280 0.385 0.129 0.547 51 G N 0.238 109.123 108.800 0.141 0.000 2.246 51 G HA2 -0.431 3.572 3.960 0.073 0.000 0.273 51 G HA3 -0.431 3.567 3.960 0.064 0.000 0.273 51 G C -1.057 173.897 174.900 0.090 0.000 1.055 51 G CA 0.645 45.797 45.100 0.088 0.000 0.851 51 G HN -0.248 7.911 8.290 0.145 0.218 0.500 52 L N -2.500 118.791 121.223 0.113 0.000 2.301 52 L HA 0.336 4.728 4.340 0.087 0.000 0.264 52 L C -1.392 175.532 176.870 0.089 0.000 1.016 52 L CA -1.873 53.031 54.840 0.107 0.000 0.821 52 L CB 3.152 45.301 42.059 0.150 0.000 1.346 52 L HN -0.054 8.145 8.230 0.133 0.111 0.429 53 N N 0.837 119.586 118.700 0.081 0.000 2.422 53 N HA 0.087 4.858 4.740 0.052 0.000 0.266 53 N C 0.594 176.138 175.510 0.057 0.000 1.007 53 N CA -1.402 51.684 53.050 0.060 0.000 0.941 53 N CB 1.322 39.837 38.487 0.047 0.000 1.115 53 N HN 0.150 8.584 8.380 0.088 0.000 0.492 54 V N 7.186 127.121 119.914 0.034 0.000 2.594 54 V HA -0.295 3.827 4.120 0.003 0.000 0.253 54 V C 0.794 176.884 176.094 -0.007 0.000 1.069 54 V CA 2.209 64.512 62.300 0.005 0.000 1.082 54 V CB 0.331 32.145 31.823 -0.014 0.000 0.680 54 V HN 0.770 8.980 8.190 0.033 0.000 0.469 55 E N -0.681 119.523 120.200 0.006 0.000 2.038 55 E HA -0.422 3.923 4.350 -0.008 0.000 0.195 55 E C 2.328 178.929 176.600 0.001 0.000 1.000 55 E CA 3.411 59.812 56.400 0.001 0.000 0.803 55 E CB -1.058 28.648 29.700 0.009 0.000 0.750 55 E HN -0.060 8.605 8.360 0.015 -0.296 0.448 56 D N -0.743 119.674 120.400 0.029 0.000 2.144 56 D HA -0.213 4.448 4.640 0.036 0.000 0.199 56 D C 2.239 178.548 176.300 0.016 0.000 0.984 56 D CA 2.854 56.887 54.000 0.055 0.000 0.834 56 D CB -0.279 40.593 40.800 0.121 0.000 0.955 56 D HN -0.675 7.720 8.370 0.041 0.000 0.465 57 I N -0.174 120.378 120.570 -0.030 0.000 2.163 57 I HA -0.525 3.403 4.170 -0.403 0.000 0.240 57 I C 1.821 177.809 176.117 -0.215 0.000 1.081 57 I CA 3.876 65.052 61.300 -0.207 0.000 1.353 57 I CB -0.015 37.885 38.000 -0.167 0.000 1.054 57 I HN -0.904 7.218 8.210 0.013 0.096 0.407 58 L N -2.033 119.114 121.223 -0.127 0.000 2.079 58 L HA -0.479 3.790 4.340 -0.119 0.000 0.210 58 L C 2.084 178.892 176.870 -0.104 0.000 1.081 58 L CA 3.150 57.931 54.840 -0.098 0.000 0.752 58 L CB -0.981 41.057 42.059 -0.035 0.000 0.896 58 L HN 0.276 8.454 8.230 -0.087 0.000 0.433 59 R N -0.238 120.210 120.500 -0.087 0.000 2.097 59 R HA -0.510 3.789 4.340 -0.069 0.000 0.236 59 R C 1.921 178.139 176.300 -0.138 0.000 1.135 59 R CA 4.015 60.065 56.100 -0.084 0.000 0.934 59 R CB -0.361 29.910 30.300 -0.048 0.000 0.846 59 R HN -0.111 8.108 8.270 -0.069 0.011 0.431 60 D N -1.425 118.877 120.400 -0.162 0.000 2.149 60 D HA -0.145 4.394 4.640 -0.167 0.000 0.201 60 D C 2.637 178.772 176.300 -0.274 0.000 0.972 60 D CA 3.419 57.306 54.000 -0.187 0.000 0.835 60 D CB 0.145 40.852 40.800 -0.154 0.000 0.966 60 D HN -0.710 7.568 8.370 -0.153 0.000 0.476 61 L N -0.935 120.057 121.223 -0.385 0.000 2.017 61 L HA -0.473 3.466 4.340 -0.669 0.000 0.208 61 L C 2.187 178.699 176.870 -0.597 0.000 1.073 61 L CA 3.164 57.598 54.840 -0.676 0.000 0.745 61 L CB -0.262 41.252 42.059 -0.909 0.000 0.894 61 L HN 0.035 8.055 8.230 -0.351 0.000 0.432 62 N N -1.594 116.970 118.700 -0.225 0.000 2.289 62 N HA -0.292 4.636 4.740 0.312 0.000 0.184 62 N C 1.964 177.434 175.510 -0.067 0.000 1.016 62 N CA 2.912 55.982 53.050 0.033 0.000 0.872 62 N CB -0.502 38.016 38.487 0.051 0.000 0.973 62 N HN 0.060 8.318 8.380 -0.203 0.000 0.433 63 A N -0.359 122.352 122.820 -0.181 0.000 2.019 63 A HA -0.174 3.995 4.320 -0.253 0.000 0.219 63 A C 1.736 179.289 177.584 -0.053 0.000 1.164 63 A CA 2.770 54.641 52.037 -0.276 0.000 0.644 63 A CB -0.762 17.865 19.000 -0.622 0.000 0.805 63 A HN -0.412 7.503 8.150 -0.210 0.110 0.449 64 L N -4.540 116.620 121.223 -0.104 0.000 2.201 64 L HA -0.268 4.088 4.340 0.028 0.000 0.212 64 L C 0.816 177.544 176.870 -0.237 0.000 1.105 64 L CA 1.775 56.540 54.840 -0.126 0.000 0.775 64 L CB -0.324 41.571 42.059 -0.273 0.000 0.913 64 L HN -0.457 7.512 8.230 -0.209 0.136 0.440 65 A N -2.988 119.715 122.820 -0.195 0.000 1.930 65 A HA -0.153 4.011 4.320 -0.260 0.000 0.215 65 A C 1.497 179.085 177.584 0.007 0.000 1.176 65 A CA 1.712 53.681 52.037 -0.114 0.000 0.632 65 A CB 0.350 19.384 19.000 0.057 0.000 0.819 65 A HN -0.700 7.225 8.150 -0.113 0.158 0.445 66 L N -3.574 117.664 121.223 0.025 0.000 2.044 66 L HA -0.304 4.102 4.340 0.111 0.000 0.205 66 L C 0.666 177.489 176.870 -0.078 0.000 1.075 66 L CA 1.673 56.560 54.840 0.079 0.000 0.747 66 L CB 0.542 42.694 42.059 0.155 0.000 0.903 66 L HN -0.603 7.632 8.230 0.009 0.000 0.435 67 E N -9.140 111.064 120.200 0.008 0.000 3.799 67 E HA -0.455 3.886 4.350 -0.015 0.000 0.320 67 E C -0.090 176.370 176.600 -0.234 0.000 0.760 67 E CA 1.841 58.185 56.400 -0.094 0.000 1.153 67 E CB -1.643 27.964 29.700 -0.154 0.000 1.589 67 E HN -0.256 8.172 8.360 0.113 0.000 0.448 68 H N -4.841 114.227 119.070 -0.003 0.000 2.470 68 H HA -0.072 4.382 4.556 -0.170 0.000 0.289 68 H C 0.249 175.433 175.328 -0.240 0.000 1.033 68 H CA 1.784 57.766 56.048 -0.109 0.000 1.331 68 H CB 0.380 30.136 29.762 -0.009 0.000 1.414 68 H HN 0.008 8.248 8.280 0.078 0.087 0.545 69 H N -0.746 118.245 119.070 -0.131 0.000 2.899 69 H HA -0.001 4.523 4.556 -0.052 0.000 0.303 69 H C -0.540 174.661 175.328 -0.211 0.000 1.042 69 H CA -0.884 55.097 56.048 -0.111 0.000 1.479 69 H CB -0.290 29.463 29.762 -0.015 0.000 1.493 69 H HN -0.299 8.230 8.280 0.415 0.000 0.534 70 H N 5.336 124.376 119.070 -0.049 0.000 2.488 70 H HA 0.212 4.619 4.556 -0.250 0.000 0.322 70 H C 0.370 175.648 175.328 -0.083 0.000 1.078 70 H CA -0.672 55.287 56.048 -0.149 0.000 1.260 70 H CB 1.046 30.738 29.762 -0.117 0.000 1.425 70 H HN 0.355 8.664 8.280 0.048 0.000 0.471 71 H N 3.682 122.794 119.070 0.069 0.000 2.546 71 H HA -0.138 4.478 4.556 0.101 0.000 0.277 71 H C -1.076 174.358 175.328 0.177 0.000 1.004 71 H CA 0.568 56.675 56.048 0.099 0.000 1.231 71 H CB 0.416 30.213 29.762 0.059 0.000 1.382 71 H HN 0.351 8.505 8.280 -0.210 0.000 0.580 72 H N -1.015 117.952 119.070 -0.171 0.000 2.759 72 H HA 0.103 4.702 4.556 0.071 0.000 0.354 72 H C -1.580 173.728 175.328 -0.033 0.000 1.074 72 H CA -0.462 55.557 56.048 -0.048 0.000 1.226 72 H CB 1.471 31.180 29.762 -0.088 0.000 1.648 72 H HN -0.718 7.373 8.280 -0.216 0.059 0.529 73 H N 0.000 118.741 119.070 -0.549 0.000 2.539 73 H HA 0.000 4.404 4.556 -0.254 0.000 0.296 73 H CA 0.000 55.809 56.048 -0.399 0.000 1.023 73 H CB 0.000 29.617 29.762 -0.241 0.000 1.292 73 H HN 0.000 8.051 8.280 -0.381 0.000 0.496