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 1bo9_1_A DATA FIRST_RESID 1 DATA SEQUENCE TFNPSSDVAA LHKAIMVKGV DEATIIDILT KRNNAQRQQI KAAYLQETGK DATA SEQUENCE PLDETLKKAL TGHLEEVVLA LLK 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 T HA 0.000 4.402 4.350 0.086 0.000 0.000 1 T C 0.000 174.830 174.700 0.217 0.000 0.000 1 T CA 0.000 62.165 62.100 0.108 0.000 0.000 1 T CB 0.000 68.913 68.868 0.075 0.000 0.000 2 F N 1.953 121.905 119.950 0.003 0.000 2.071 2 F HA -0.226 4.303 4.527 0.004 0.000 0.401 2 F C -2.009 173.795 175.800 0.008 0.000 1.162 2 F CA -0.264 57.739 58.000 0.005 0.000 1.315 2 F CB 0.025 39.029 39.000 0.005 0.000 2.060 2 F HN 0.407 8.813 8.300 0.176 0.000 0.735 3 N N 6.250 125.177 118.700 0.379 0.000 2.851 3 N HA 0.208 4.950 4.740 0.003 0.000 0.248 3 N C -2.180 173.354 175.510 0.040 0.000 1.221 3 N CA -2.130 50.979 53.050 0.100 0.000 0.847 3 N CB 0.543 39.088 38.487 0.095 0.000 1.150 3 N HN 0.022 8.731 8.380 0.549 0.000 0.507 4 P HA 0.243 4.652 4.420 -0.018 0.000 0.244 4 P C -1.444 175.811 177.300 -0.076 0.000 1.769 4 P CA 0.136 63.113 63.100 -0.206 0.000 1.102 4 P CB -1.114 30.256 31.700 -0.551 0.000 1.937 5 S N 0.832 116.539 115.700 0.010 0.000 6.547 5 S HA -0.138 4.354 4.470 0.036 0.000 0.076 5 S C 1.162 175.793 174.600 0.053 0.000 1.283 5 S CA 0.780 58.994 58.200 0.025 0.000 1.275 5 S CB -0.055 63.141 63.200 -0.006 0.000 1.550 5 S HN -0.101 8.210 8.310 0.051 0.029 0.510 6 S N 1.950 117.678 115.700 0.046 0.000 2.423 6 S HA -0.168 4.331 4.470 0.049 0.000 0.231 6 S C 1.218 175.862 174.600 0.074 0.000 1.014 6 S CA 2.927 61.159 58.200 0.053 0.000 0.965 6 S CB -0.011 63.214 63.200 0.043 0.000 0.785 6 S HN -0.000 8.330 8.310 0.033 0.000 0.495 7 D N 0.087 120.541 120.400 0.090 0.000 2.347 7 D HA -0.062 4.622 4.640 0.073 0.000 0.215 7 D C 1.793 178.170 176.300 0.127 0.000 0.976 7 D CA 2.080 56.137 54.000 0.094 0.000 0.884 7 D CB -0.040 40.825 40.800 0.109 0.000 0.915 7 D HN -0.630 7.767 8.370 0.091 0.028 0.526 8 V N 0.424 120.442 119.914 0.172 0.000 2.649 8 V HA -0.280 4.106 4.120 0.444 0.000 0.248 8 V C 1.223 177.505 176.094 0.314 0.000 1.054 8 V CA 2.751 65.236 62.300 0.307 0.000 1.073 8 V CB 0.001 31.969 31.823 0.241 0.000 0.699 8 V HN -0.585 7.510 8.190 0.136 0.176 0.463 9 A N -1.623 121.309 122.820 0.187 0.000 2.132 9 A HA -0.095 4.327 4.320 0.170 0.000 0.213 9 A C 0.940 178.603 177.584 0.132 0.000 1.154 9 A CA 2.047 54.170 52.037 0.144 0.000 0.753 9 A CB -0.915 18.126 19.000 0.068 0.000 0.826 9 A HN -0.550 7.684 8.150 0.140 0.000 0.469 10 A N -1.266 121.627 122.820 0.121 0.000 1.997 10 A HA -0.000 4.363 4.320 0.072 0.000 0.212 10 A C 1.637 179.278 177.584 0.094 0.000 1.178 10 A CA 2.228 54.316 52.037 0.085 0.000 0.698 10 A CB -0.257 18.777 19.000 0.057 0.000 0.842 10 A HN -0.345 7.742 8.150 0.124 0.138 0.458 11 L N -2.788 118.500 121.223 0.109 0.000 2.209 11 L HA -0.302 4.027 4.340 -0.018 0.000 0.207 11 L C 1.689 178.693 176.870 0.222 0.000 1.094 11 L CA 2.698 57.551 54.840 0.021 0.000 0.790 11 L CB 0.028 41.937 42.059 -0.251 0.000 0.932 11 L HN -0.442 7.773 8.230 0.138 0.097 0.447 12 H N -0.056 119.217 119.070 0.338 0.000 2.343 12 H HA -0.205 4.639 4.556 0.479 0.000 0.303 12 H C 1.909 177.329 175.328 0.154 0.000 1.068 12 H CA 2.267 58.524 56.048 0.350 0.000 1.359 12 H CB 0.669 30.572 29.762 0.235 0.000 1.402 12 H HN -0.385 8.192 8.280 0.496 0.000 0.515 13 K N -0.944 119.593 120.400 0.228 0.000 2.288 13 K HA -0.200 4.145 4.320 0.041 0.000 0.201 13 K C 0.936 177.594 176.600 0.097 0.000 1.048 13 K CA 1.837 58.177 56.287 0.088 0.000 0.956 13 K CB -0.048 32.474 32.500 0.036 0.000 0.746 13 K HN -0.396 7.877 8.250 0.231 0.116 0.461 14 A N -2.052 120.835 122.820 0.111 0.000 1.929 14 A HA -0.159 4.192 4.320 0.053 0.000 0.216 14 A C 1.797 179.429 177.584 0.080 0.000 1.176 14 A CA 2.672 54.752 52.037 0.071 0.000 0.628 14 A CB 0.162 19.190 19.000 0.046 0.000 0.816 14 A HN -0.377 7.637 8.150 0.142 0.222 0.444 15 I N -3.007 117.637 120.570 0.124 0.000 2.928 15 I HA -0.343 3.875 4.170 0.080 0.000 0.266 15 I C 0.922 177.117 176.117 0.130 0.000 1.234 15 I CA 2.409 63.782 61.300 0.122 0.000 1.483 15 I CB 0.149 38.246 38.000 0.163 0.000 1.097 15 I HN -0.648 7.580 8.210 0.167 0.082 0.455 16 M N -1.214 118.473 119.600 0.145 0.000 2.530 16 M HA -0.083 4.461 4.480 0.106 0.000 0.231 16 M C -0.094 176.240 176.300 0.057 0.000 1.180 16 M CA 0.577 55.939 55.300 0.103 0.000 0.985 16 M CB -0.100 32.549 32.600 0.082 0.000 1.623 16 M HN -0.561 7.726 8.290 0.162 0.099 0.475 17 V N -1.948 117.998 119.914 0.053 0.000 3.633 17 V HA -0.047 4.090 4.120 0.028 0.000 0.283 17 V C -0.259 175.853 176.094 0.030 0.000 1.305 17 V CA -0.944 61.377 62.300 0.035 0.000 1.153 17 V CB -0.309 31.533 31.823 0.032 0.000 0.950 17 V HN -0.605 7.524 8.190 0.063 0.099 0.432 18 K N -0.898 119.523 120.400 0.034 0.000 3.161 18 K HA -0.266 4.072 4.320 0.030 0.000 0.270 18 K C -0.328 176.287 176.600 0.024 0.000 1.115 18 K CA 0.796 57.099 56.287 0.028 0.000 0.789 18 K CB -2.142 30.371 32.500 0.021 0.000 1.256 18 K HN -0.060 8.138 8.250 0.044 0.079 0.492 19 G N -2.846 105.970 108.800 0.027 0.000 2.598 19 G HA2 -0.212 3.760 3.960 0.021 0.000 0.221 19 G HA3 -0.212 3.759 3.960 0.019 0.000 0.221 19 G C -1.209 173.704 174.900 0.022 0.000 1.019 19 G CA -0.294 44.819 45.100 0.022 0.000 0.912 19 G HN 0.114 8.423 8.290 0.033 0.000 0.574 20 V N -2.270 117.661 119.914 0.027 0.000 3.584 20 V HA -0.460 3.824 4.120 0.031 -0.146 0.512 20 V C 0.424 176.531 176.094 0.021 0.000 0.682 20 V CA 0.140 62.455 62.300 0.025 0.000 2.064 20 V CB -0.319 31.514 31.823 0.016 0.000 2.486 20 V HN -0.372 7.839 8.190 0.034 0.000 0.511 21 D N 7.653 128.066 120.400 0.022 0.000 2.264 21 D HA -0.223 4.428 4.640 0.018 0.000 0.208 21 D C 0.468 176.776 176.300 0.013 0.000 0.966 21 D CA 1.189 55.200 54.000 0.018 0.000 0.864 21 D CB 0.504 41.316 40.800 0.020 0.000 0.933 21 D HN 0.321 8.707 8.370 0.026 0.000 0.499 22 E N -5.501 114.705 120.200 0.011 0.000 2.883 22 E HA -0.252 4.101 4.350 0.006 0.000 0.271 22 E C -1.639 174.965 176.600 0.006 0.000 1.049 22 E CA 0.524 56.928 56.400 0.008 0.000 0.817 22 E CB -0.707 28.999 29.700 0.010 0.000 1.407 22 E HN 0.196 8.528 8.360 0.011 0.035 0.434 23 A N -4.221 118.603 122.820 0.006 0.000 2.556 23 A HA 0.232 4.554 4.320 0.003 0.000 0.208 23 A C -1.075 176.512 177.584 0.005 0.000 1.156 23 A CA 0.552 52.592 52.037 0.005 0.000 1.290 23 A CB 0.918 19.922 19.000 0.006 0.000 1.169 23 A HN -0.217 7.935 8.150 0.007 0.003 0.468 24 T N -1.385 113.171 114.554 0.004 0.000 3.434 24 T HA 0.075 4.429 4.350 0.007 0.000 0.279 24 T C 1.022 175.721 174.700 -0.003 0.000 0.955 24 T CA 1.667 63.771 62.100 0.006 0.000 1.048 24 T CB 0.564 69.441 68.868 0.014 0.000 1.186 24 T HN -0.370 7.871 8.240 0.002 0.000 0.485 25 I N 2.136 122.700 120.570 -0.011 0.000 2.394 25 I HA -0.256 3.890 4.170 -0.040 0.000 0.251 25 I C 1.528 177.626 176.117 -0.031 0.000 1.136 25 I CA 3.335 64.615 61.300 -0.032 0.000 1.425 25 I CB -0.112 37.862 38.000 -0.044 0.000 1.079 25 I HN -0.090 8.117 8.210 -0.005 0.000 0.425 26 I N -3.164 117.395 120.570 -0.020 0.000 3.251 26 I HA -0.269 3.886 4.170 -0.024 0.000 0.277 26 I C 0.822 176.930 176.117 -0.014 0.000 1.268 26 I CA 1.881 63.170 61.300 -0.018 0.000 1.449 26 I CB -0.809 37.184 38.000 -0.011 0.000 1.083 26 I HN -0.376 7.811 8.210 -0.014 0.015 0.464 27 D N 0.140 120.534 120.400 -0.009 0.000 2.271 27 D HA -0.094 4.543 4.640 -0.005 0.000 0.206 27 D C 1.332 177.629 176.300 -0.005 0.000 0.967 27 D CA 2.741 56.739 54.000 -0.005 0.000 0.867 27 D CB 0.453 41.254 40.800 0.001 0.000 0.960 27 D HN -0.802 7.373 8.370 -0.008 0.189 0.509 28 I N -0.976 119.590 120.570 -0.007 0.000 3.081 28 I HA -0.276 3.897 4.170 0.005 0.000 0.274 28 I C 1.025 177.129 176.117 -0.020 0.000 1.178 28 I CA 2.408 63.706 61.300 -0.003 0.000 1.460 28 I CB 0.593 38.596 38.000 0.006 0.000 1.137 28 I HN -0.463 7.740 8.210 -0.011 0.000 0.443 29 L N -1.747 119.456 121.223 -0.034 0.000 2.201 29 L HA -0.386 3.918 4.340 -0.061 0.000 0.212 29 L C 1.379 178.220 176.870 -0.049 0.000 1.105 29 L CA 3.153 57.963 54.840 -0.050 0.000 0.775 29 L CB -0.192 41.836 42.059 -0.053 0.000 0.913 29 L HN -0.452 7.759 8.230 -0.032 0.000 0.440 30 T N -4.312 110.221 114.554 -0.035 0.000 3.031 30 T HA -0.143 4.184 4.350 -0.038 0.000 0.254 30 T C 1.049 175.731 174.700 -0.030 0.000 1.060 30 T CA 1.608 63.689 62.100 -0.032 0.000 1.135 30 T CB -0.214 68.641 68.868 -0.022 0.000 0.896 30 T HN -0.681 7.510 8.240 -0.028 0.033 0.472 31 K N -0.780 119.607 120.400 -0.022 0.000 2.365 31 K HA -0.153 4.160 4.320 -0.011 0.000 0.199 31 K C 0.753 177.339 176.600 -0.022 0.000 1.045 31 K CA 1.166 57.445 56.287 -0.012 0.000 0.962 31 K CB 0.319 32.821 32.500 0.002 0.000 0.759 31 K HN -0.605 7.544 8.250 -0.019 0.090 0.469 32 R N -1.932 118.539 120.500 -0.048 0.000 2.668 32 R HA 0.092 4.384 4.340 -0.080 0.000 0.279 32 R C -0.379 175.839 176.300 -0.138 0.000 0.976 32 R CA -0.820 55.218 56.100 -0.103 0.000 0.978 32 R CB 1.951 32.166 30.300 -0.142 0.000 1.133 32 R HN -0.539 7.660 8.270 -0.048 0.042 0.484 33 N N -0.074 118.513 118.700 -0.188 0.000 2.267 33 N HA -0.205 4.471 4.740 -0.107 0.000 0.269 33 N C 1.041 176.447 175.510 -0.174 0.000 1.287 33 N CA 0.841 53.796 53.050 -0.158 0.000 0.916 33 N CB 1.047 39.439 38.487 -0.159 0.000 1.052 33 N HN 0.341 8.583 8.380 -0.230 0.000 0.496 34 N N -1.156 117.461 118.700 -0.138 0.000 2.432 34 N HA -0.071 4.597 4.740 -0.119 0.000 0.174 34 N C 0.622 176.052 175.510 -0.133 0.000 1.037 34 N CA 2.554 55.533 53.050 -0.118 0.000 0.892 34 N CB 0.212 38.654 38.487 -0.076 0.000 1.049 34 N HN 0.267 8.577 8.380 -0.116 0.000 0.442 35 A N -0.553 122.184 122.820 -0.139 0.000 2.119 35 A HA -0.036 4.238 4.320 -0.077 0.000 0.217 35 A C 1.171 178.635 177.584 -0.201 0.000 1.153 35 A CA 2.400 54.367 52.037 -0.117 0.000 0.692 35 A CB -0.845 18.110 19.000 -0.076 0.000 0.799 35 A HN 0.179 8.250 8.150 -0.133 0.000 0.458 36 Q N -5.250 114.295 119.800 -0.425 0.000 2.402 36 Q HA 0.072 4.115 4.340 -0.835 -0.204 0.206 36 Q C 1.605 177.306 176.000 -0.497 0.000 0.919 36 Q CA 1.022 56.243 55.803 -0.970 0.000 0.923 36 Q CB -0.217 27.326 28.738 -1.992 0.000 1.048 36 Q HN 0.185 8.175 8.270 -0.380 0.052 0.515 37 R N 1.155 121.493 120.500 -0.269 0.000 2.062 37 R HA -0.339 3.930 4.340 -0.118 0.000 0.231 37 R C 2.124 178.397 176.300 -0.045 0.000 1.136 37 R CA 4.201 60.224 56.100 -0.128 0.000 0.948 37 R CB -0.182 30.054 30.300 -0.108 0.000 0.845 37 R HN -0.532 7.417 8.270 -0.258 0.165 0.430 38 Q N -3.448 116.330 119.800 -0.035 0.000 2.291 38 Q HA -0.294 4.052 4.340 0.010 0.000 0.206 38 Q C 2.208 178.245 176.000 0.061 0.000 0.976 38 Q CA 2.142 57.951 55.803 0.010 0.000 0.875 38 Q CB -0.878 27.863 28.738 0.005 0.000 0.927 38 Q HN -0.426 7.807 8.270 -0.063 0.000 0.450 39 Q N -1.627 118.234 119.800 0.100 0.000 2.245 39 Q HA -0.155 4.282 4.340 0.162 0.000 0.201 39 Q C 2.077 178.237 176.000 0.267 0.000 0.955 39 Q CA 2.207 58.145 55.803 0.225 0.000 0.870 39 Q CB -0.118 28.875 28.738 0.426 0.000 0.945 39 Q HN -0.133 8.024 8.270 0.041 0.138 0.461 40 I N -0.277 120.442 120.570 0.248 0.000 2.928 40 I HA -0.371 3.961 4.170 0.270 0.000 0.266 40 I C 1.083 177.296 176.117 0.160 0.000 1.234 40 I CA 2.602 64.036 61.300 0.223 0.000 1.483 40 I CB -0.122 37.981 38.000 0.172 0.000 1.097 40 I HN -0.612 7.551 8.210 0.165 0.146 0.455 41 K N -1.292 119.180 120.400 0.120 0.000 2.217 41 K HA -0.292 4.126 4.320 0.162 0.000 0.202 41 K C 1.645 178.336 176.600 0.153 0.000 1.051 41 K CA 2.977 59.344 56.287 0.132 0.000 0.952 41 K CB -0.630 31.917 32.500 0.078 0.000 0.736 41 K HN -0.501 7.652 8.250 0.101 0.157 0.453 42 A N -0.548 122.346 122.820 0.122 0.000 1.840 42 A HA -0.129 4.234 4.320 0.072 0.000 0.214 42 A C 1.691 179.327 177.584 0.087 0.000 1.198 42 A CA 2.828 54.919 52.037 0.089 0.000 0.608 42 A CB -0.843 18.201 19.000 0.073 0.000 0.839 42 A HN -0.632 7.457 8.150 0.125 0.136 0.443 43 A N -2.091 120.789 122.820 0.101 0.000 2.019 43 A HA -0.331 4.016 4.320 0.046 0.000 0.219 43 A C 1.461 179.114 177.584 0.116 0.000 1.164 43 A CA 2.503 54.590 52.037 0.083 0.000 0.644 43 A CB -0.615 18.430 19.000 0.075 0.000 0.805 43 A HN -0.376 7.842 8.150 0.112 0.000 0.449 44 Y N -0.567 119.748 120.300 0.025 0.000 2.242 44 Y HA -0.354 4.210 4.550 0.022 0.000 0.291 44 Y C 1.631 177.520 175.900 -0.019 0.000 1.137 44 Y CA 3.023 61.128 58.100 0.008 0.000 1.181 44 Y CB 0.213 38.673 38.460 0.001 0.000 0.989 44 Y HN -0.546 7.867 8.280 0.265 0.025 0.527 45 L N -0.441 120.770 121.223 -0.021 0.000 2.083 45 L HA -0.284 4.181 4.340 -0.183 -0.235 0.209 45 L C 2.050 178.850 176.870 -0.117 0.000 1.083 45 L CA 2.215 56.994 54.840 -0.101 0.000 0.752 45 L CB -0.314 41.742 42.059 -0.006 0.000 0.899 45 L HN -0.537 7.658 8.230 0.113 0.102 0.433 46 Q N -1.592 118.172 119.800 -0.061 0.000 2.135 46 Q HA -0.309 4.010 4.340 -0.035 0.000 0.204 46 Q C 1.452 177.414 176.000 -0.062 0.000 0.981 46 Q CA 2.682 58.459 55.803 -0.043 0.000 0.856 46 Q CB -0.221 28.511 28.738 -0.011 0.000 0.902 46 Q HN -0.364 7.781 8.270 -0.021 0.113 0.425 47 E N -3.216 116.923 120.200 -0.103 0.000 2.046 47 E HA -0.062 4.283 4.350 -0.008 0.000 0.199 47 E C 1.598 178.125 176.600 -0.122 0.000 0.948 47 E CA 0.923 57.290 56.400 -0.054 0.000 0.876 47 E CB 0.673 30.400 29.700 0.044 0.000 0.901 47 E HN -0.536 7.621 8.360 -0.140 0.119 0.479 48 T N -1.746 112.545 114.554 -0.437 0.000 2.881 48 T HA -0.200 3.998 4.350 -0.253 0.000 0.270 48 T C 0.831 175.312 174.700 -0.365 0.000 1.068 48 T CA 1.652 63.365 62.100 -0.646 0.000 1.131 48 T CB 0.420 68.392 68.868 -1.493 0.000 0.871 48 T HN -0.458 7.395 8.240 -0.645 0.000 0.479 49 G N -1.471 107.134 108.800 -0.325 0.000 2.142 49 G HA2 -0.345 3.707 3.960 -0.132 0.000 0.225 49 G HA3 -0.345 3.539 3.960 -0.126 0.000 0.225 49 G C -1.480 173.328 174.900 -0.153 0.000 1.015 49 G CA -0.282 44.714 45.100 -0.173 0.000 0.716 49 G HN -0.523 7.421 8.290 -0.394 0.110 0.508 50 K N -1.524 118.752 120.400 -0.207 0.000 2.443 50 K HA 0.421 4.723 4.320 -0.030 0.000 0.251 50 K C -2.275 174.370 176.600 0.075 0.000 0.972 50 K CA -3.622 52.633 56.287 -0.054 0.000 0.833 50 K CB 2.087 34.578 32.500 -0.015 0.000 1.317 50 K HN -0.792 7.235 8.250 -0.372 0.000 0.441 51 P HA 0.067 4.557 4.420 0.116 0.000 0.245 51 P C -0.885 176.512 177.300 0.162 0.000 1.212 51 P CA -0.139 63.033 63.100 0.119 0.000 0.774 51 P CB 0.507 32.242 31.700 0.059 0.000 0.999 52 L N -3.564 117.807 121.223 0.247 0.000 5.081 52 L HA -0.447 3.886 4.340 -0.013 0.000 0.423 52 L C -1.047 175.809 176.870 -0.024 0.000 1.019 52 L CA 1.551 56.404 54.840 0.022 0.000 1.223 52 L CB -1.066 40.886 42.059 -0.178 0.000 1.940 52 L HN 0.197 8.536 8.230 0.318 0.081 0.675 53 D N -3.452 116.959 120.400 0.019 0.000 2.490 53 D HA -0.094 4.533 4.640 -0.021 0.000 0.244 53 D C 1.077 177.379 176.300 0.004 0.000 0.979 53 D CA 1.749 55.748 54.000 -0.002 0.000 0.924 53 D CB 0.645 41.446 40.800 0.002 0.000 1.075 53 D HN 0.128 8.443 8.370 0.050 0.085 0.488 54 E N -1.315 118.896 120.200 0.018 0.000 2.072 54 E HA -0.118 4.236 4.350 0.006 0.000 0.190 54 E C 1.874 178.485 176.600 0.019 0.000 0.982 54 E CA 3.440 59.848 56.400 0.015 0.000 0.803 54 E CB -0.398 29.312 29.700 0.016 0.000 0.755 54 E HN 0.241 8.619 8.360 0.029 0.000 0.453 55 T N 1.391 115.967 114.554 0.038 0.000 2.737 55 T HA -0.243 4.129 4.350 0.036 0.000 0.265 55 T C 1.971 176.684 174.700 0.022 0.000 1.038 55 T CA 3.318 65.445 62.100 0.045 0.000 1.144 55 T CB -0.545 68.384 68.868 0.102 0.000 0.866 55 T HN -0.099 8.174 8.240 0.055 0.000 0.434 56 L N -0.616 120.607 121.223 -0.000 0.000 2.275 56 L HA -0.255 4.072 4.340 -0.020 0.000 0.215 56 L C 1.696 178.556 176.870 -0.016 0.000 1.119 56 L CA 2.405 57.231 54.840 -0.023 0.000 0.790 56 L CB -0.516 41.510 42.059 -0.056 0.000 0.919 56 L HN -0.180 8.051 8.230 0.001 0.000 0.443 57 K N -2.057 118.336 120.400 -0.011 0.000 2.155 57 K HA -0.237 4.269 4.320 -0.020 -0.198 0.203 57 K C 1.196 177.790 176.600 -0.010 0.000 1.052 57 K CA 2.886 59.165 56.287 -0.013 0.000 0.948 57 K CB 0.031 32.525 32.500 -0.011 0.000 0.728 57 K HN -0.432 7.671 8.250 -0.006 0.144 0.448 58 K N -4.391 116.008 120.400 -0.002 0.000 2.367 58 K HA 0.053 4.371 4.320 -0.003 0.000 0.194 58 K C 0.738 177.341 176.600 0.005 0.000 1.027 58 K CA 0.134 56.422 56.287 0.001 0.000 1.075 58 K CB 0.407 32.911 32.500 0.006 0.000 0.845 58 K HN -0.750 7.386 8.250 0.002 0.115 0.529 59 A N -0.150 122.674 122.820 0.006 0.000 1.858 59 A HA -0.235 4.096 4.320 0.018 0.000 0.216 59 A C -0.542 177.046 177.584 0.007 0.000 1.190 59 A CA 2.490 54.534 52.037 0.011 0.000 0.617 59 A CB 0.468 19.473 19.000 0.009 0.000 0.827 59 A HN -0.383 7.608 8.150 0.003 0.161 0.443 60 L N -3.779 117.444 121.223 0.000 0.000 2.299 60 L HA 0.147 4.490 4.340 0.005 0.000 0.268 60 L C -1.589 175.277 176.870 -0.007 0.000 1.012 60 L CA -1.019 53.821 54.840 0.000 0.000 0.816 60 L CB 2.635 44.694 42.059 0.000 0.000 1.355 60 L HN -0.859 7.368 8.230 -0.004 0.000 0.457 61 T N -5.382 109.168 114.554 -0.006 0.000 2.787 61 T HA 0.191 4.524 4.350 -0.029 0.000 0.297 61 T C 0.426 175.116 174.700 -0.017 0.000 1.221 61 T CA -1.060 61.030 62.100 -0.017 0.000 1.006 61 T CB 3.017 71.880 68.868 -0.009 0.000 1.328 61 T HN -0.220 8.021 8.240 0.003 0.000 0.509 62 G N 1.955 110.731 108.800 -0.040 0.000 2.595 62 G HA2 -0.307 3.623 3.960 -0.051 0.000 0.297 62 G HA3 -0.307 3.673 3.960 0.034 0.000 0.297 62 G C -0.214 174.600 174.900 -0.142 0.000 1.181 62 G CA 0.844 45.922 45.100 -0.036 0.000 0.963 62 G HN 0.278 8.539 8.290 -0.048 0.000 0.541 63 H N 2.836 121.904 119.070 -0.003 0.000 2.674 63 H HA 0.315 4.868 4.556 -0.005 0.000 0.274 63 H C 0.442 175.767 175.328 -0.005 0.000 1.121 63 H CA -0.412 55.634 56.048 -0.004 0.000 1.132 63 H CB 0.828 30.587 29.762 -0.004 0.000 1.606 63 H HN 0.221 8.598 8.280 0.162 0.000 0.558 64 L N -0.783 120.481 121.223 0.068 0.000 2.102 64 L HA -0.113 4.257 4.340 0.051 0.000 0.202 64 L C 1.793 178.671 176.870 0.013 0.000 1.076 64 L CA 2.869 57.733 54.840 0.041 0.000 0.761 64 L CB 0.508 42.584 42.059 0.029 0.000 0.921 64 L HN -0.468 7.733 8.230 0.048 0.057 0.444 65 E N -0.575 119.621 120.200 -0.007 0.000 2.204 65 E HA -0.381 3.960 4.350 -0.015 0.000 0.194 65 E C 1.412 177.997 176.600 -0.025 0.000 0.989 65 E CA 3.178 59.566 56.400 -0.020 0.000 0.824 65 E CB -0.433 29.250 29.700 -0.029 0.000 0.756 65 E HN -0.249 8.104 8.360 -0.011 0.000 0.477 66 E N -3.155 117.024 120.200 -0.034 0.000 2.265 66 E HA -0.185 4.140 4.350 -0.042 0.000 0.196 66 E C 1.496 178.098 176.600 0.003 0.000 0.996 66 E CA 2.646 59.028 56.400 -0.031 0.000 0.832 66 E CB -0.287 29.379 29.700 -0.056 0.000 0.756 66 E HN 0.366 8.676 8.360 -0.043 0.023 0.491 67 V N -0.740 119.183 119.914 0.015 0.000 3.252 67 V HA -0.106 4.022 4.120 0.015 0.000 0.350 67 V C -0.462 175.631 176.094 -0.002 0.000 1.329 67 V CA 0.088 62.396 62.300 0.014 0.000 1.258 67 V CB -1.086 30.753 31.823 0.025 0.000 1.208 67 V HN -0.518 7.527 8.190 0.017 0.155 0.462 68 V N -2.011 117.896 119.914 -0.012 0.000 3.177 68 V HA 0.099 4.204 4.120 -0.023 0.000 0.220 68 V C 1.428 177.504 176.094 -0.031 0.000 1.395 68 V CA 1.593 63.879 62.300 -0.023 0.000 1.317 68 V CB 1.433 33.241 31.823 -0.025 0.000 1.148 68 V HN -0.528 7.555 8.190 -0.013 0.099 0.499 69 L N 1.268 122.474 121.223 -0.029 0.000 2.141 69 L HA -0.253 4.065 4.340 -0.037 0.000 0.209 69 L C 1.075 177.928 176.870 -0.028 0.000 1.094 69 L CA 2.313 57.134 54.840 -0.032 0.000 0.763 69 L CB -0.143 41.898 42.059 -0.029 0.000 0.908 69 L HN -0.243 7.971 8.230 -0.026 0.000 0.437 70 A N -2.154 120.652 122.820 -0.023 0.000 2.024 70 A HA -0.220 4.088 4.320 -0.019 0.000 0.220 70 A C 1.089 178.658 177.584 -0.025 0.000 1.164 70 A CA 2.485 54.510 52.037 -0.020 0.000 0.643 70 A CB -0.459 18.534 19.000 -0.011 0.000 0.806 70 A HN -0.299 7.822 8.150 -0.020 0.017 0.451 71 L N -4.124 117.081 121.223 -0.030 0.000 2.928 71 L HA -0.002 4.316 4.340 -0.037 0.000 0.236 71 L C -0.874 175.967 176.870 -0.048 0.000 1.290 71 L CA -0.339 54.478 54.840 -0.038 0.000 1.099 71 L CB -0.639 41.398 42.059 -0.037 0.000 1.437 71 L HN -0.724 7.336 8.230 -0.029 0.152 0.493 72 L N -2.070 119.126 121.223 -0.045 0.000 3.443 72 L HA 0.170 4.475 4.340 -0.059 0.000 0.339 72 L C -1.398 175.448 176.870 -0.040 0.000 1.326 72 L CA -1.164 53.646 54.840 -0.049 0.000 0.920 72 L CB 0.187 42.216 42.059 -0.050 0.000 1.364 72 L HN -0.473 7.637 8.230 -0.038 0.098 0.612 73 K N 0.000 120.377 120.400 -0.038 0.000 2.780 73 K HA 0.000 4.304 4.320 -0.026 0.000 0.191 73 K CA 0.000 56.269 56.287 -0.031 0.000 0.838 73 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 73 K HN 0.000 8.226 8.250 -0.040 0.000 0.543