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 2htj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKNEILEFLN RHNGGKTAEI AEALAVTDYQ ARYYLLLLEK AGMVQRSPLR DATA SEQUENCE RGMATYWFLK GEKQAGQSCS STTLEHHHHH 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 4.568 4.480 0.147 0.000 0.227 1 M C 0.000 176.370 176.300 0.116 0.000 1.140 1 M CA 0.000 55.338 55.300 0.064 0.000 0.988 1 M CB 0.000 32.611 32.600 0.018 0.000 1.302 2 K N 3.756 124.388 120.400 0.387 0.000 2.147 2 K HA -0.358 4.260 4.320 0.496 0.000 0.205 2 K C 0.896 177.615 176.600 0.199 0.000 1.049 2 K CA 3.138 59.678 56.287 0.422 0.000 0.936 2 K CB -0.302 32.435 32.500 0.396 0.000 0.722 2 K HN 0.409 8.977 8.250 0.531 0.000 0.446 3 N N -0.331 118.456 118.700 0.145 0.000 2.137 3 N HA -0.302 4.495 4.740 0.095 0.000 0.190 3 N C 2.176 177.749 175.510 0.105 0.000 1.017 3 N CA 3.704 56.816 53.050 0.103 0.000 0.859 3 N CB -0.628 37.907 38.487 0.079 0.000 1.002 3 N HN 0.253 8.707 8.380 0.152 0.018 0.428 4 E N -0.526 119.731 120.200 0.095 0.000 2.150 4 E HA -0.245 4.162 4.350 0.096 0.000 0.193 4 E C 2.205 178.904 176.600 0.165 0.000 0.985 4 E CA 2.678 59.135 56.400 0.095 0.000 0.814 4 E CB 0.031 29.753 29.700 0.037 0.000 0.752 4 E HN -0.647 7.752 8.360 0.085 0.011 0.466 5 I N -0.562 120.104 120.570 0.160 0.000 2.233 5 I HA -0.464 3.910 4.170 0.340 0.000 0.243 5 I C 1.731 177.972 176.117 0.206 0.000 1.093 5 I CA 3.734 65.170 61.300 0.227 0.000 1.380 5 I CB -0.040 38.056 38.000 0.159 0.000 1.067 5 I HN -0.758 7.413 8.210 0.127 0.115 0.413 6 L N -1.444 119.866 121.223 0.146 0.000 2.027 6 L HA -0.430 3.955 4.340 0.075 0.000 0.206 6 L C 2.200 179.129 176.870 0.099 0.000 1.074 6 L CA 3.437 58.336 54.840 0.098 0.000 0.745 6 L CB -0.684 41.424 42.059 0.082 0.000 0.898 6 L HN 0.043 8.360 8.230 0.145 0.000 0.433 7 E N -0.857 119.417 120.200 0.124 0.000 2.118 7 E HA -0.390 4.016 4.350 0.092 0.000 0.195 7 E C 2.319 179.030 176.600 0.185 0.000 0.992 7 E CA 3.001 59.477 56.400 0.125 0.000 0.804 7 E CB -0.034 29.736 29.700 0.118 0.000 0.741 7 E HN -0.236 8.199 8.360 0.126 0.000 0.458 8 F N 0.731 120.720 119.950 0.066 0.000 2.102 8 F HA -0.273 4.300 4.527 0.077 0.000 0.298 8 F C 1.315 177.185 175.800 0.116 0.000 1.105 8 F CA 1.971 60.020 58.000 0.081 0.000 1.239 8 F CB -0.154 38.884 39.000 0.064 0.000 0.991 8 F HN -0.427 8.062 8.300 0.334 0.012 0.474 9 L N -2.055 118.952 121.223 -0.359 0.000 2.191 9 L HA -0.394 3.522 4.340 -0.707 0.000 0.212 9 L C 1.794 178.594 176.870 -0.116 0.000 1.103 9 L CA 2.574 57.181 54.840 -0.388 0.000 0.769 9 L CB -0.914 41.056 42.059 -0.147 0.000 0.908 9 L HN -0.253 7.920 8.230 -0.095 0.000 0.438 10 N N -2.110 116.578 118.700 -0.020 0.000 2.058 10 N HA -0.252 4.503 4.740 0.025 0.000 0.191 10 N C 1.833 177.357 175.510 0.024 0.000 1.037 10 N CA 2.483 55.547 53.050 0.022 0.000 0.848 10 N CB -0.011 38.503 38.487 0.044 0.000 1.021 10 N HN -0.653 7.590 8.380 0.005 0.139 0.422 11 R N -2.198 118.332 120.500 0.051 0.000 2.091 11 R HA -0.172 4.175 4.340 0.012 0.000 0.238 11 R C 0.904 177.197 176.300 -0.013 0.000 1.136 11 R CA 1.780 57.903 56.100 0.039 0.000 0.959 11 R CB 0.263 30.632 30.300 0.115 0.000 0.856 11 R HN -0.626 7.694 8.270 0.084 0.000 0.437 12 H N -2.263 116.795 119.070 -0.021 0.000 3.463 12 H HA 0.237 4.798 4.556 0.010 0.000 0.213 12 H C -1.883 173.395 175.328 -0.084 0.000 1.629 12 H CA -0.752 55.274 56.048 -0.037 0.000 1.681 12 H CB 2.634 32.383 29.762 -0.021 0.000 1.239 12 H HN -0.483 7.841 8.280 0.073 0.000 0.948 13 N N -1.724 117.082 118.700 0.178 0.000 4.849 13 N HA -0.060 4.710 4.740 0.051 0.000 0.165 13 N C -1.471 174.052 175.510 0.021 0.000 1.128 13 N CA 0.588 53.672 53.050 0.057 0.000 1.014 13 N CB 0.945 39.455 38.487 0.037 0.000 1.597 13 N HN 0.027 8.572 8.380 0.276 0.000 0.955 14 G N 3.245 112.080 108.800 0.058 0.000 3.224 14 G HA2 -0.202 3.892 3.960 0.223 0.000 0.684 14 G HA3 -0.202 3.781 3.960 0.037 0.000 0.684 14 G C -2.360 172.742 174.900 0.337 0.000 1.180 14 G CA 0.029 45.226 45.100 0.161 0.000 1.099 14 G HN 0.411 8.778 8.290 0.128 0.000 0.476 15 G N 1.355 110.348 108.800 0.322 0.000 2.716 15 G HA2 0.108 4.039 3.960 -0.048 0.000 0.299 15 G HA3 0.108 4.042 3.960 -0.044 0.000 0.299 15 G C -1.495 172.875 174.900 -0.884 0.000 1.450 15 G CA -0.198 44.787 45.100 -0.192 0.000 0.968 15 G HN -0.287 8.288 8.290 0.475 0.000 0.566 16 K N 2.882 122.562 120.400 -1.199 0.000 2.285 16 K HA -0.023 3.955 4.320 -0.939 -0.222 0.255 16 K C 1.552 178.092 176.600 -0.100 0.000 1.000 16 K CA 0.736 56.597 56.287 -0.710 0.000 0.887 16 K CB 0.429 32.725 32.500 -0.340 0.000 0.997 16 K HN 0.278 7.988 8.250 -0.899 0.000 0.510 17 T N 1.761 116.396 114.554 0.135 0.000 2.614 17 T HA -0.358 3.911 4.350 -0.134 0.000 0.263 17 T C 1.471 176.126 174.700 -0.074 0.000 1.055 17 T CA 5.316 67.384 62.100 -0.054 0.000 1.162 17 T CB -0.119 68.649 68.868 -0.166 0.000 0.863 17 T HN -0.233 8.159 8.240 0.254 0.000 0.414 18 A N -0.685 122.105 122.820 -0.050 0.000 2.076 18 A HA -0.227 4.058 4.320 -0.059 0.000 0.220 18 A C 2.104 179.669 177.584 -0.031 0.000 1.160 18 A CA 2.871 54.881 52.037 -0.044 0.000 0.653 18 A CB -0.892 18.094 19.000 -0.023 0.000 0.801 18 A HN 0.494 8.631 8.150 -0.020 0.000 0.455 19 E N -1.797 118.383 120.200 -0.033 0.000 2.122 19 E HA -0.240 4.101 4.350 -0.014 0.000 0.190 19 E C 2.210 178.831 176.600 0.035 0.000 0.977 19 E CA 2.578 58.967 56.400 -0.018 0.000 0.820 19 E CB -0.316 29.346 29.700 -0.063 0.000 0.770 19 E HN -0.226 7.942 8.360 -0.049 0.163 0.462 20 I N 0.355 120.970 120.570 0.076 0.000 2.286 20 I HA -0.483 4.027 4.170 0.566 0.000 0.248 20 I C 1.576 177.748 176.117 0.091 0.000 1.115 20 I CA 3.866 65.325 61.300 0.265 0.000 1.392 20 I CB -0.254 37.873 38.000 0.211 0.000 1.065 20 I HN 0.390 8.406 8.210 0.020 0.206 0.418 21 A N -0.987 121.828 122.820 -0.009 0.000 1.902 21 A HA -0.384 3.890 4.320 -0.076 0.000 0.217 21 A C 1.745 179.272 177.584 -0.096 0.000 1.181 21 A CA 3.415 55.413 52.037 -0.065 0.000 0.623 21 A CB -1.112 17.849 19.000 -0.066 0.000 0.818 21 A HN 0.351 8.482 8.150 -0.018 0.008 0.443 22 E N -1.305 118.850 120.200 -0.075 0.000 2.118 22 E HA -0.377 3.927 4.350 -0.077 0.000 0.195 22 E C 2.062 178.568 176.600 -0.158 0.000 0.992 22 E CA 2.572 58.920 56.400 -0.087 0.000 0.804 22 E CB -0.086 29.583 29.700 -0.051 0.000 0.741 22 E HN -0.625 7.627 8.360 -0.048 0.079 0.458 23 A N -1.346 121.327 122.820 -0.245 0.000 1.902 23 A HA -0.192 3.918 4.320 -0.351 0.000 0.217 23 A C 1.558 178.813 177.584 -0.549 0.000 1.181 23 A CA 2.507 54.230 52.037 -0.522 0.000 0.623 23 A CB 0.146 18.452 19.000 -1.157 0.000 0.818 23 A HN -0.485 7.460 8.150 -0.167 0.104 0.443 24 L N -5.342 115.607 121.223 -0.458 0.000 2.477 24 L HA -0.052 4.103 4.340 -0.309 0.000 0.220 24 L C 0.273 177.037 176.870 -0.177 0.000 1.106 24 L CA 0.030 54.693 54.840 -0.295 0.000 0.851 24 L CB 0.632 42.563 42.059 -0.213 0.000 0.994 24 L HN -0.723 7.190 8.230 -0.393 0.081 0.462 25 A N -3.470 119.258 122.820 -0.154 0.000 2.790 25 A HA -0.368 3.908 4.320 -0.089 -0.009 0.277 25 A C -0.137 177.394 177.584 -0.088 0.000 1.435 25 A CA 1.173 53.148 52.037 -0.102 0.000 0.877 25 A CB -1.229 17.715 19.000 -0.093 0.000 1.007 25 A HN 0.358 8.159 8.150 -0.174 0.244 0.613 26 V N -5.943 113.910 119.914 -0.100 0.000 5.633 26 V HA 0.042 4.112 4.120 -0.083 0.000 0.273 26 V C 0.767 176.811 176.094 -0.084 0.000 1.423 26 V CA -0.696 61.547 62.300 -0.095 0.000 0.638 26 V CB 0.689 32.439 31.823 -0.121 0.000 1.323 26 V HN -0.928 7.145 8.190 -0.116 0.048 0.370 27 T N -2.253 112.241 114.554 -0.100 0.000 3.579 27 T HA 0.073 4.399 4.350 -0.040 0.000 0.328 27 T C 0.253 174.925 174.700 -0.047 0.000 1.481 27 T CA -1.414 60.648 62.100 -0.063 0.000 1.144 27 T CB -1.419 67.404 68.868 -0.075 0.000 1.205 27 T HN -0.143 8.016 8.240 -0.135 0.000 0.812 28 D N 4.595 124.975 120.400 -0.033 0.000 2.242 28 D HA -0.517 4.076 4.640 -0.078 0.000 0.190 28 D C 0.927 177.210 176.300 -0.028 0.000 1.012 28 D CA 3.858 57.834 54.000 -0.041 0.000 0.875 28 D CB -0.691 40.099 40.800 -0.016 0.000 0.922 28 D HN -0.068 8.249 8.370 -0.034 0.032 0.448 29 Y N 1.465 121.719 120.300 -0.077 0.000 2.145 29 Y HA -0.393 4.131 4.550 -0.043 0.000 0.286 29 Y C 1.919 177.792 175.900 -0.046 0.000 1.145 29 Y CA 3.689 61.755 58.100 -0.057 0.000 1.148 29 Y CB -0.062 38.362 38.460 -0.059 0.000 0.981 29 Y HN -0.199 8.186 8.280 0.188 0.008 0.507 30 Q N -1.973 117.889 119.800 0.104 0.000 2.172 30 Q HA -0.369 4.067 4.340 0.159 0.000 0.200 30 Q C 2.302 178.224 176.000 -0.131 0.000 0.964 30 Q CA 2.617 58.430 55.803 0.018 0.000 0.855 30 Q CB 0.021 28.694 28.738 -0.109 0.000 0.918 30 Q HN 0.165 8.405 8.270 0.092 0.086 0.444 31 A N 0.532 123.233 122.820 -0.199 0.000 1.865 31 A HA -0.412 3.695 4.320 -0.356 0.000 0.217 31 A C 1.512 179.009 177.584 -0.145 0.000 1.191 31 A CA 3.603 55.507 52.037 -0.222 0.000 0.623 31 A CB -0.728 18.175 19.000 -0.162 0.000 0.826 31 A HN 0.752 8.596 8.150 -0.142 0.220 0.444 32 R N -0.924 119.455 120.500 -0.203 0.000 2.083 32 R HA -0.332 3.642 4.340 -0.611 0.000 0.237 32 R C 1.957 178.092 176.300 -0.274 0.000 1.137 32 R CA 2.882 58.748 56.100 -0.390 0.000 0.951 32 R CB -0.477 29.593 30.300 -0.383 0.000 0.851 32 R HN -0.001 8.161 8.270 -0.179 0.000 0.434 33 Y N -1.330 118.871 120.300 -0.165 0.000 2.384 33 Y HA -0.360 4.123 4.550 -0.111 0.000 0.289 33 Y C 1.840 177.783 175.900 0.072 0.000 1.152 33 Y CA 3.557 61.637 58.100 -0.034 0.000 1.258 33 Y CB -0.120 38.390 38.460 0.083 0.000 0.979 33 Y HN -0.483 7.854 8.280 0.095 0.000 0.549 34 Y N -1.356 118.892 120.300 -0.086 0.000 2.176 34 Y HA -0.357 4.158 4.550 -0.057 0.000 0.291 34 Y C 1.767 177.563 175.900 -0.174 0.000 1.122 34 Y CA 3.054 61.097 58.100 -0.094 0.000 1.128 34 Y CB -0.239 38.200 38.460 -0.034 0.000 1.005 34 Y HN -0.602 7.718 8.280 0.350 0.171 0.509 35 L N -1.426 119.756 121.223 -0.068 0.000 2.051 35 L HA -0.521 3.820 4.340 0.000 0.000 0.214 35 L C 2.184 178.998 176.870 -0.094 0.000 1.076 35 L CA 3.786 58.556 54.840 -0.117 0.000 0.758 35 L CB -0.691 41.134 42.059 -0.390 0.000 0.890 35 L HN -0.490 7.692 8.230 -0.080 0.000 0.433 36 L N -1.907 119.167 121.223 -0.248 0.000 1.976 36 L HA -0.337 4.054 4.340 0.085 0.000 0.209 36 L C 2.725 179.498 176.870 -0.163 0.000 1.071 36 L CA 2.934 57.689 54.840 -0.140 0.000 0.746 36 L CB -0.329 41.552 42.059 -0.297 0.000 0.890 36 L HN -0.594 7.393 8.230 -0.391 0.008 0.432 37 L N -2.246 118.805 121.223 -0.287 0.000 2.013 37 L HA -0.455 3.747 4.340 -0.229 0.000 0.212 37 L C 2.444 179.224 176.870 -0.150 0.000 1.073 37 L CA 3.361 58.053 54.840 -0.247 0.000 0.753 37 L CB -0.205 41.656 42.059 -0.330 0.000 0.890 37 L HN -0.795 7.198 8.230 -0.395 0.000 0.432 38 L N -3.514 117.633 121.223 -0.126 0.000 2.046 38 L HA -0.472 3.820 4.340 -0.079 0.000 0.208 38 L C 2.074 178.918 176.870 -0.044 0.000 1.077 38 L CA 3.374 58.170 54.840 -0.072 0.000 0.747 38 L CB -0.657 41.379 42.059 -0.040 0.000 0.896 38 L HN 0.248 8.392 8.230 -0.144 0.000 0.432 39 E N -0.219 119.969 120.200 -0.019 0.000 2.160 39 E HA -0.407 4.120 4.350 -0.021 -0.189 0.195 39 E C 2.188 178.773 176.600 -0.024 0.000 0.991 39 E CA 2.809 59.207 56.400 -0.004 0.000 0.810 39 E CB -0.227 29.515 29.700 0.070 0.000 0.742 39 E HN 0.154 8.324 8.360 -0.013 0.183 0.466 40 K N -2.283 118.095 120.400 -0.037 0.000 2.148 40 K HA -0.200 4.102 4.320 -0.030 0.000 0.204 40 K C 1.606 178.184 176.600 -0.037 0.000 1.050 40 K CA 2.144 58.407 56.287 -0.039 0.000 0.942 40 K CB -0.108 32.359 32.500 -0.055 0.000 0.724 40 K HN -0.565 7.527 8.250 -0.050 0.127 0.446 41 A N -3.369 119.427 122.820 -0.041 0.000 2.016 41 A HA 0.047 4.349 4.320 -0.031 0.000 0.217 41 A C 0.547 178.115 177.584 -0.028 0.000 1.162 41 A CA 0.665 52.682 52.037 -0.034 0.000 0.662 41 A CB 0.617 19.595 19.000 -0.038 0.000 0.812 41 A HN -0.331 7.650 8.150 -0.047 0.141 0.450 42 G N -4.225 104.557 108.800 -0.030 0.000 2.163 42 G HA2 -0.314 3.625 3.960 -0.035 0.000 0.213 42 G HA3 -0.314 3.631 3.960 -0.024 0.000 0.213 42 G C 0.335 175.218 174.900 -0.029 0.000 0.991 42 G CA -0.039 45.044 45.100 -0.030 0.000 0.653 42 G HN -0.509 7.627 8.290 -0.034 0.134 0.518 43 M N -0.605 118.978 119.600 -0.028 0.000 2.514 43 M HA 0.095 4.566 4.480 -0.014 0.000 0.258 43 M C -1.144 175.137 176.300 -0.031 0.000 1.119 43 M CA 1.326 56.613 55.300 -0.021 0.000 1.111 43 M CB 0.831 33.422 32.600 -0.014 0.000 1.390 43 M HN -0.650 7.576 8.290 -0.030 0.046 0.475 44 V N -8.369 111.514 119.914 -0.051 0.000 3.160 44 V HA 0.421 4.555 4.120 -0.107 -0.078 0.310 44 V C -1.943 174.044 176.094 -0.178 0.000 1.181 44 V CA -3.297 58.945 62.300 -0.096 0.000 1.047 44 V CB 3.007 34.808 31.823 -0.038 0.000 1.068 44 V HN -0.851 7.270 8.190 -0.047 0.041 0.441 45 Q N -0.214 119.346 119.800 -0.399 0.000 2.528 45 Q HA 0.374 4.543 4.340 -0.285 0.000 0.289 45 Q C -2.248 173.324 176.000 -0.714 0.000 1.091 45 Q CA -1.539 53.952 55.803 -0.520 0.000 0.797 45 Q CB 4.661 33.036 28.738 -0.605 0.000 1.466 45 Q HN 0.071 8.028 8.270 -0.522 0.000 0.436 46 R N 1.352 121.533 120.500 -0.532 0.000 2.774 46 R HA 0.866 5.004 4.340 -0.659 -0.193 0.272 46 R C -1.884 174.211 176.300 -0.343 0.000 1.000 46 R CA -1.845 53.873 56.100 -0.636 0.000 0.906 46 R CB 3.076 32.757 30.300 -1.031 0.000 1.227 46 R HN 0.257 8.304 8.270 -0.371 0.000 0.468 47 S N 1.622 117.171 115.700 -0.251 0.000 2.482 47 S HA 0.523 4.954 4.470 -0.066 0.000 0.303 47 S C -1.470 173.037 174.600 -0.154 0.000 1.091 47 S CA -2.462 55.686 58.200 -0.087 0.000 1.057 47 S CB 1.547 64.783 63.200 0.059 0.000 1.031 47 S HN 0.427 8.398 8.310 -0.370 0.117 0.485 48 P HA -0.016 4.346 4.420 -0.098 0.000 0.232 48 P C -1.073 176.203 177.300 -0.040 0.000 1.738 48 P CA -0.817 62.235 63.100 -0.080 0.000 0.948 48 P CB -1.890 29.775 31.700 -0.059 0.000 1.943 49 L N 1.269 122.483 121.223 -0.014 0.000 3.027 49 L HA -0.304 4.016 4.340 -0.032 0.000 0.300 49 L C 0.746 177.624 176.870 0.014 0.000 0.991 49 L CA 0.561 55.414 54.840 0.022 0.000 1.110 49 L CB 0.787 42.942 42.059 0.160 0.000 1.587 49 L HN 0.023 8.155 8.230 -0.021 0.085 0.419 50 R N 3.545 124.037 120.500 -0.013 0.000 2.320 50 R HA -0.016 4.326 4.340 0.003 0.000 0.211 50 R C -0.269 176.030 176.300 -0.002 0.000 0.931 50 R CA 0.646 56.743 56.100 -0.006 0.000 1.071 50 R CB 0.175 30.464 30.300 -0.018 0.000 1.025 50 R HN 0.302 8.550 8.270 -0.035 0.000 0.495 51 R N 0.252 120.753 120.500 0.001 0.000 2.644 51 R HA 0.219 4.563 4.340 0.007 0.000 0.271 51 R C -1.190 175.129 176.300 0.032 0.000 1.687 51 R CA 0.126 56.229 56.100 0.005 0.000 1.655 51 R CB -0.295 29.994 30.300 -0.019 0.000 1.285 51 R HN -0.226 7.947 8.270 0.002 0.097 0.643 52 G N 1.250 110.080 108.800 0.049 0.000 2.563 52 G HA2 -0.047 3.950 3.960 0.062 0.000 0.068 52 G HA3 -0.047 3.978 3.960 0.108 0.000 0.068 52 G C -1.935 173.008 174.900 0.072 0.000 1.001 52 G CA 0.879 46.024 45.100 0.074 0.000 1.188 52 G HN 0.073 8.387 8.290 0.041 0.000 0.512 53 M N -2.222 117.433 119.600 0.092 0.000 5.945 53 M HA 0.085 4.608 4.480 0.071 0.000 0.697 53 M C -2.287 174.069 176.300 0.092 0.000 2.494 53 M CA 0.348 55.695 55.300 0.078 0.000 0.168 53 M CB 0.192 32.828 32.600 0.059 0.000 2.124 53 M HN -0.039 8.324 8.290 0.121 0.000 0.743 54 A N -2.004 120.891 122.820 0.125 0.000 2.370 54 A HA 0.228 4.638 4.320 0.149 0.000 0.219 54 A C -0.839 176.885 177.584 0.233 0.000 2.776 54 A CA 0.181 52.310 52.037 0.154 0.000 1.633 54 A CB 0.975 20.036 19.000 0.102 0.000 0.390 54 A HN 0.163 8.395 8.150 0.136 0.000 0.611 55 T N -1.238 113.429 114.554 0.188 0.000 0.544 55 T HA -0.519 4.051 4.350 0.072 -0.178 0.774 55 T C -1.176 173.616 174.700 0.153 0.000 0.992 55 T CA 1.757 63.917 62.100 0.099 0.000 4.075 55 T CB -0.246 68.607 68.868 -0.024 0.000 2.302 55 T HN -0.233 8.098 8.240 0.152 0.000 0.398 56 Y N -2.052 117.993 120.300 -0.425 0.000 2.513 56 Y HA 0.150 4.895 4.550 0.121 -0.122 0.340 56 Y C -1.567 174.002 175.900 -0.552 0.000 1.055 56 Y CA -0.197 57.781 58.100 -0.204 0.000 1.020 56 Y CB 5.101 43.550 38.460 -0.018 0.000 1.301 56 Y HN -0.508 7.464 8.280 -0.514 0.000 0.453 57 W N 1.266 122.691 121.300 0.209 0.000 2.957 57 W HA 0.663 5.449 4.660 -0.082 -0.176 0.336 57 W C -1.586 175.034 176.519 0.168 0.000 1.087 57 W CA -1.229 56.156 57.345 0.066 0.000 1.235 57 W CB 2.705 32.147 29.460 -0.030 0.000 1.399 57 W HN 0.021 8.442 8.180 0.402 0.000 0.480 58 F N -3.399 116.651 119.950 0.166 0.000 2.693 58 F HA 0.497 5.033 4.527 0.016 0.000 0.309 58 F C -2.114 173.714 175.800 0.046 0.000 1.129 58 F CA -2.178 55.860 58.000 0.063 0.000 0.948 58 F CB 1.808 40.837 39.000 0.047 0.000 1.315 58 F HN 0.301 8.129 8.300 -0.786 0.000 0.447 59 L N -0.142 121.159 121.223 0.130 0.000 2.510 59 L HA -0.263 4.079 4.340 0.004 0.000 0.300 59 L C 1.353 178.253 176.870 0.050 0.000 1.283 59 L CA 1.824 56.698 54.840 0.057 0.000 0.834 59 L CB 0.772 42.881 42.059 0.084 0.000 1.085 59 L HN 0.502 8.824 8.230 0.153 0.000 0.545 60 K N 2.469 122.872 120.400 0.005 0.000 2.360 60 K HA -0.278 4.009 4.320 -0.055 0.000 0.225 60 K C 0.511 177.175 176.600 0.106 0.000 1.246 60 K CA 0.262 56.556 56.287 0.012 0.000 1.198 60 K CB -1.878 30.620 32.500 -0.004 0.000 1.348 60 K HN -0.071 8.180 8.250 0.001 0.000 0.232 61 G N 5.858 114.803 108.800 0.242 0.000 5.186 61 G HA2 -0.489 3.611 3.960 0.233 0.000 0.291 61 G HA3 -0.489 3.559 3.960 0.146 0.000 0.291 61 G C -0.675 174.292 174.900 0.112 0.000 1.394 61 G CA 1.746 46.963 45.100 0.195 0.000 1.121 61 G HN 0.884 9.356 8.290 0.394 0.054 0.802 62 E N 1.599 121.843 120.200 0.074 0.000 2.897 62 E HA 0.102 4.482 4.350 0.051 0.000 0.132 62 E C -1.926 174.694 176.600 0.033 0.000 2.053 62 E CA -0.351 56.077 56.400 0.048 0.000 1.228 62 E CB 1.231 30.952 29.700 0.036 0.000 1.605 62 E HN 0.327 8.695 8.360 0.069 0.033 0.859 63 K N 0.329 120.743 120.400 0.024 0.000 2.556 63 K HA 0.163 4.494 4.320 0.017 0.000 0.289 63 K C -1.449 175.159 176.600 0.012 0.000 1.040 63 K CA -0.862 55.435 56.287 0.017 0.000 0.894 63 K CB 1.739 34.248 32.500 0.015 0.000 1.547 63 K HN -0.183 8.081 8.250 0.023 0.000 0.417 64 Q N -3.857 115.948 119.800 0.008 0.000 2.439 64 Q HA -0.307 4.034 4.340 0.003 0.000 0.247 64 Q C -0.690 175.312 176.000 0.004 0.000 0.899 64 Q CA 1.385 57.191 55.803 0.005 0.000 1.201 64 Q CB -0.874 27.866 28.738 0.003 0.000 1.608 64 Q HN 0.507 8.782 8.270 0.008 0.000 0.563 65 A N -4.164 118.661 122.820 0.008 0.000 2.415 65 A HA 0.066 4.389 4.320 0.005 0.000 0.248 65 A C -0.457 177.130 177.584 0.005 0.000 1.299 65 A CA 1.099 53.141 52.037 0.008 0.000 0.899 65 A CB -0.462 18.548 19.000 0.016 0.000 0.997 65 A HN 0.071 8.167 8.150 0.010 0.060 0.506 66 G N -2.152 106.650 108.800 0.003 0.000 3.855 66 G HA2 -0.028 3.932 3.960 0.000 0.000 0.212 66 G HA3 -0.028 3.933 3.960 0.002 0.000 0.212 66 G C 0.113 175.013 174.900 -0.001 0.000 1.544 66 G CA 0.371 45.471 45.100 0.001 0.000 0.913 66 G HN -0.370 7.831 8.290 0.003 0.090 0.691 67 Q N 1.059 120.859 119.800 0.000 0.000 2.217 67 Q HA 0.121 4.460 4.340 -0.002 0.000 0.226 67 Q C -0.239 175.760 176.000 -0.002 0.000 0.875 67 Q CA -0.696 55.107 55.803 -0.001 0.000 0.974 67 Q CB 0.085 28.823 28.738 0.000 0.000 1.079 67 Q HN 0.005 8.276 8.270 0.002 0.000 0.463 68 S N 2.484 118.182 115.700 -0.003 0.000 2.973 68 S HA -0.316 4.371 4.470 -0.003 -0.219 0.357 68 S C 0.113 174.709 174.600 -0.006 0.000 1.159 68 S CA 1.567 59.764 58.200 -0.004 0.000 1.423 68 S CB -0.766 62.430 63.200 -0.006 0.000 1.115 68 S HN 0.235 8.450 8.310 -0.002 0.094 0.563 69 C N 4.654 123.951 119.300 -0.005 0.000 4.320 69 C HA -0.445 4.012 4.460 -0.004 0.000 0.281 69 C C -0.318 174.669 174.990 -0.006 0.000 1.432 69 C CA 1.501 60.516 59.018 -0.006 0.000 1.884 69 C CB -1.723 26.011 27.740 -0.010 0.000 1.378 69 C HN 0.646 8.874 8.230 -0.003 0.000 0.771 70 S N -3.000 112.697 115.700 -0.005 0.000 3.127 70 S HA -0.400 4.068 4.470 -0.003 0.000 0.281 70 S C -0.734 173.861 174.600 -0.007 0.000 1.293 70 S CA 2.082 60.280 58.200 -0.004 0.000 1.156 70 S CB -0.274 62.925 63.200 -0.002 0.000 1.389 70 S HN 0.376 8.462 8.310 -0.004 0.222 0.672 71 S N -1.591 114.102 115.700 -0.012 0.000 3.491 71 S HA -0.310 4.146 4.470 -0.023 0.000 0.371 71 S C 0.131 174.720 174.600 -0.018 0.000 0.980 71 S CA 2.133 60.322 58.200 -0.018 0.000 1.204 71 S CB -1.049 62.142 63.200 -0.016 0.000 0.915 71 S HN 0.021 8.144 8.310 -0.011 0.180 0.482 72 T N -4.339 110.206 114.554 -0.016 0.000 3.223 72 T HA 0.085 4.431 4.350 -0.007 0.000 0.259 72 T C -0.508 174.181 174.700 -0.019 0.000 1.015 72 T CA 0.402 62.496 62.100 -0.010 0.000 0.908 72 T CB 0.667 69.534 68.868 -0.001 0.000 1.054 72 T HN -0.615 7.617 8.240 -0.014 -0.001 0.567 73 T N 0.649 115.179 114.554 -0.040 0.000 3.487 73 T HA 0.270 4.582 4.350 -0.062 0.000 0.287 73 T C -0.922 173.714 174.700 -0.108 0.000 1.004 73 T CA -0.418 61.643 62.100 -0.066 0.000 0.977 73 T CB -0.034 68.801 68.868 -0.055 0.000 1.180 73 T HN -0.061 8.073 8.240 -0.040 0.082 0.490 74 L N -0.188 120.967 121.223 -0.113 0.000 3.229 74 L HA 0.356 4.575 4.340 -0.202 0.000 0.286 74 L C 0.317 177.057 176.870 -0.217 0.000 1.239 74 L CA 0.473 55.215 54.840 -0.164 0.000 1.035 74 L CB 0.538 42.535 42.059 -0.103 0.000 1.408 74 L HN -0.128 8.053 8.230 -0.081 0.000 0.593 75 E N -0.356 119.736 120.200 -0.180 0.000 2.887 75 E HA 0.128 4.385 4.350 -0.154 0.000 0.206 75 E C -1.213 175.374 176.600 -0.022 0.000 0.983 75 E CA -0.456 55.874 56.400 -0.117 0.000 1.141 75 E CB 0.387 30.083 29.700 -0.007 0.000 1.061 75 E HN -0.190 8.089 8.360 -0.134 0.000 0.468 76 H N -2.539 116.517 119.070 -0.022 0.000 3.675 76 H HA -0.227 4.195 4.556 -0.222 0.000 0.277 76 H C -1.086 174.307 175.328 0.107 0.000 0.717 76 H CA 0.107 56.133 56.048 -0.036 0.000 0.819 76 H CB -0.444 29.360 29.762 0.069 0.000 1.377 76 H HN -0.171 7.790 8.280 -0.435 0.058 0.307 77 H N 0.362 119.513 119.070 0.134 0.000 3.440 77 H HA -0.230 4.382 4.556 0.093 0.000 0.232 77 H C 0.201 175.641 175.328 0.187 0.000 1.130 77 H CA 0.070 56.181 56.048 0.104 0.000 1.459 77 H CB -0.843 28.938 29.762 0.032 0.000 1.607 77 H HN 0.339 8.348 8.280 -0.451 0.000 0.515 78 H N 3.750 122.928 119.070 0.180 0.000 3.481 78 H HA -0.399 4.100 4.556 -0.095 0.000 0.291 78 H C -1.731 173.590 175.328 -0.012 0.000 0.790 78 H CA 0.064 56.095 56.048 -0.029 0.000 0.877 78 H CB -0.188 29.519 29.762 -0.090 0.000 1.460 78 H HN -0.054 8.412 8.280 0.309 0.000 0.317 79 H N 3.973 123.032 119.070 -0.018 0.000 3.107 79 H HA -0.336 4.279 4.556 0.097 0.000 0.342 79 H C 0.140 175.411 175.328 -0.096 0.000 1.076 79 H CA -0.418 55.620 56.048 -0.015 0.000 1.356 79 H CB 0.870 30.614 29.762 -0.030 0.000 1.281 79 H HN -0.015 8.216 8.280 -0.082 0.000 0.604 80 H N 0.294 119.365 119.070 0.001 0.000 4.988 80 H HA -0.509 3.910 4.556 -0.228 0.000 0.062 80 H C -0.145 174.829 175.328 -0.590 0.000 0.573 80 H CA 1.825 57.742 56.048 -0.219 0.000 0.989 80 H CB -0.566 29.144 29.762 -0.087 0.000 0.461 80 H HN 0.809 9.182 8.280 0.155 0.000 0.781 81 H N 0.000 119.046 119.070 -0.039 0.000 0.000 81 H HA 0.000 4.664 4.556 0.180 0.000 0.000 81 H CA 0.000 56.048 56.048 0.001 0.000 0.000 81 H CB 0.000 29.607 29.762 -0.258 0.000 0.000 81 H HN 0.000 8.017 8.280 -0.306 0.080 0.000