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 1ib7_1_A DATA FIRST_RESID 4 DATA SEQUENCE VKYYTLEEIQ KHKDSKSTWV ILHHKVYDLT KYLEEHPGGE EVLREQAGGD DATA SEQUENCE ATENFEDVGH STDARELSKT YIIGELHPDD RSKIA 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 4 V HA 0.000 3.966 4.120 -0.257 0.000 0.244 4 V C 0.000 175.727 176.094 -0.612 0.000 1.182 4 V CA 0.000 62.062 62.300 -0.397 0.000 1.235 4 V CB 0.000 31.572 31.823 -0.419 0.000 1.184 5 K N 3.569 123.594 120.400 -0.626 0.000 2.339 5 K HA 0.340 4.318 4.320 -0.570 0.000 0.264 5 K C -1.900 174.062 176.600 -1.063 0.000 0.986 5 K CA -1.089 54.773 56.287 -0.709 0.000 0.866 5 K CB 0.712 32.980 32.500 -0.388 0.000 1.103 5 K HN 0.245 8.196 8.250 -0.499 0.000 0.441 6 Y N 4.388 124.380 120.300 -0.514 0.000 2.385 6 Y HA 0.277 4.815 4.550 -0.405 -0.231 0.341 6 Y C -0.128 175.573 175.900 -0.332 0.000 0.965 6 Y CA -1.578 56.287 58.100 -0.392 0.000 1.180 6 Y CB 0.082 38.462 38.460 -0.133 0.000 1.139 6 Y HN 0.223 8.238 8.280 -0.442 0.000 0.502 7 Y N 3.622 124.083 120.300 0.269 0.000 2.387 7 Y HA 0.206 4.877 4.550 0.201 0.000 0.330 7 Y C 0.607 176.637 175.900 0.217 0.000 1.133 7 Y CA -1.930 56.325 58.100 0.259 0.000 1.152 7 Y CB 1.464 40.190 38.460 0.443 0.000 1.215 7 Y HN 0.797 8.904 8.280 -0.094 0.117 0.466 8 T N 2.449 117.187 114.554 0.306 0.000 2.913 8 T HA 0.067 4.537 4.350 0.201 0.000 0.297 8 T C 1.746 176.585 174.700 0.231 0.000 1.029 8 T CA 0.312 62.535 62.100 0.205 0.000 1.104 8 T CB 0.537 69.472 68.868 0.111 0.000 0.964 8 T HN 0.494 8.913 8.240 0.298 0.000 0.532 9 L N 2.812 124.153 121.223 0.196 0.000 2.351 9 L HA -0.334 4.125 4.340 0.198 0.000 0.220 9 L C 0.979 177.920 176.870 0.117 0.000 1.127 9 L CA 3.511 58.449 54.840 0.163 0.000 0.786 9 L CB -0.453 41.681 42.059 0.124 0.000 0.914 9 L HN 0.703 9.051 8.230 0.196 0.000 0.443 10 E N -0.393 119.861 120.200 0.090 0.000 2.150 10 E HA -0.367 3.992 4.350 0.015 0.000 0.193 10 E C 1.928 178.512 176.600 -0.026 0.000 0.985 10 E CA 2.997 59.412 56.400 0.025 0.000 0.814 10 E CB -0.660 29.046 29.700 0.010 0.000 0.752 10 E HN -0.166 8.206 8.360 0.104 0.051 0.466 11 E N -0.267 119.959 120.200 0.043 0.000 1.996 11 E HA -0.341 3.842 4.350 -0.279 0.000 0.197 11 E C 2.391 178.998 176.600 0.013 0.000 1.002 11 E CA 3.573 59.968 56.400 -0.007 0.000 0.840 11 E CB -0.181 29.652 29.700 0.221 0.000 0.786 11 E HN 0.151 8.446 8.360 0.132 0.144 0.469 12 I N -3.108 117.621 120.570 0.265 0.000 2.191 12 I HA -0.526 3.898 4.170 0.423 0.000 0.248 12 I C 2.420 178.603 176.117 0.110 0.000 1.061 12 I CA 3.157 64.632 61.300 0.291 0.000 1.329 12 I CB -1.822 36.359 38.000 0.302 0.000 1.024 12 I HN -0.291 8.148 8.210 0.382 0.000 0.423 13 Q N 0.166 119.987 119.800 0.035 0.000 1.927 13 Q HA -0.358 3.990 4.340 0.014 0.000 0.210 13 Q C 2.312 178.255 176.000 -0.094 0.000 1.001 13 Q CA 3.084 58.876 55.803 -0.018 0.000 0.862 13 Q CB -0.192 28.532 28.738 -0.024 0.000 0.934 13 Q HN -0.601 7.700 8.270 0.051 0.000 0.420 14 K N -3.877 116.393 120.400 -0.216 0.000 2.286 14 K HA -0.282 3.923 4.320 -0.192 0.000 0.203 14 K C 2.381 178.769 176.600 -0.355 0.000 1.045 14 K CA 2.187 58.285 56.287 -0.316 0.000 0.935 14 K CB -0.300 31.945 32.500 -0.425 0.000 0.737 14 K HN -0.372 7.746 8.250 -0.220 0.000 0.460 15 H N -0.159 118.817 119.070 -0.157 0.000 2.638 15 H HA 0.241 4.670 4.556 -0.227 -0.009 0.293 15 H C -1.514 173.765 175.328 -0.082 0.000 1.316 15 H CA -1.062 54.855 56.048 -0.218 0.000 1.099 15 H CB -1.568 27.895 29.762 -0.499 0.000 1.515 15 H HN 0.269 8.205 8.280 -0.269 0.183 0.505 16 K N 0.109 120.523 120.400 0.023 0.000 2.498 16 K HA 0.205 4.566 4.320 0.069 0.000 0.207 16 K C -1.171 175.444 176.600 0.026 0.000 1.033 16 K CA -1.263 55.046 56.287 0.037 0.000 1.138 16 K CB 0.515 33.029 32.500 0.022 0.000 0.860 16 K HN -0.499 7.650 8.250 -0.029 0.083 0.490 17 D N -1.380 119.034 120.400 0.023 0.000 2.414 17 D HA 0.290 4.939 4.640 0.015 0.000 0.241 17 D C -0.545 175.770 176.300 0.026 0.000 1.008 17 D CA -1.225 52.785 54.000 0.016 0.000 1.001 17 D CB 3.135 43.935 40.800 0.001 0.000 1.277 17 D HN -0.886 7.426 8.370 0.027 0.074 0.538 18 S N -0.776 114.936 115.700 0.021 0.000 2.359 18 S HA -0.316 4.175 4.470 0.034 0.000 0.224 18 S C 1.718 176.333 174.600 0.025 0.000 1.035 18 S CA 3.174 61.389 58.200 0.026 0.000 1.018 18 S CB 0.415 63.627 63.200 0.020 0.000 0.876 18 S HN 0.096 8.415 8.310 0.015 0.000 0.448 19 K N -0.856 119.551 120.400 0.013 0.000 2.052 19 K HA -0.234 4.090 4.320 0.007 0.000 0.215 19 K C 0.820 177.416 176.600 -0.007 0.000 1.053 19 K CA 2.168 58.457 56.287 0.004 0.000 0.934 19 K CB -0.041 32.457 32.500 -0.003 0.000 0.717 19 K HN -0.019 8.237 8.250 0.009 0.000 0.450 20 S N -1.941 113.750 115.700 -0.014 0.000 2.652 20 S HA 0.186 4.613 4.470 -0.072 0.000 0.252 20 S C -1.866 172.721 174.600 -0.021 0.000 1.219 20 S CA -0.655 57.491 58.200 -0.089 0.000 1.151 20 S CB 1.783 64.836 63.200 -0.244 0.000 1.080 20 S HN -0.808 7.505 8.310 0.005 0.000 0.481 21 T N 8.835 123.441 114.554 0.087 0.000 2.738 21 T HA 0.274 4.841 4.350 0.132 -0.138 0.298 21 T C -1.073 173.848 174.700 0.367 0.000 0.962 21 T CA 1.287 63.485 62.100 0.163 0.000 0.972 21 T CB 0.990 69.928 68.868 0.118 0.000 0.928 21 T HN 0.635 8.939 8.240 0.107 0.000 0.474 22 W N 7.929 129.237 121.300 0.013 0.000 2.719 22 W HA 0.362 5.197 4.660 -0.007 -0.179 0.352 22 W C -2.164 174.348 176.519 -0.012 0.000 1.085 22 W CA -1.609 55.735 57.345 -0.002 0.000 1.187 22 W CB 3.642 33.097 29.460 -0.008 0.000 1.417 22 W HN 0.075 8.447 8.180 0.320 0.000 0.557 23 V N -0.238 119.731 119.914 0.093 0.000 2.697 23 V HA 0.402 4.788 4.120 0.017 -0.256 0.300 23 V C -1.277 174.699 176.094 -0.196 0.000 1.115 23 V CA -1.518 60.754 62.300 -0.046 0.000 0.912 23 V CB 3.412 35.172 31.823 -0.105 0.000 1.024 23 V HN 0.047 8.311 8.190 -0.011 -0.081 0.431 24 I N 9.593 130.076 120.570 -0.145 0.000 2.578 24 I HA -0.207 3.837 4.170 -0.210 0.000 0.286 24 I C -2.095 173.785 176.117 -0.394 0.000 1.126 24 I CA 1.121 62.300 61.300 -0.202 0.000 1.380 24 I CB -0.393 37.565 38.000 -0.070 0.000 1.408 24 I HN -0.098 8.075 8.210 -0.061 0.000 0.532 25 L N 7.009 127.853 121.223 -0.631 0.000 2.343 25 L HA 0.371 4.228 4.340 -0.805 0.000 0.278 25 L C -0.619 175.828 176.870 -0.704 0.000 0.996 25 L CA -1.778 52.507 54.840 -0.924 0.000 0.831 25 L CB 1.904 42.988 42.059 -1.625 0.000 1.232 25 L HN 0.533 8.237 8.230 -0.618 0.156 0.413 26 H N 3.304 122.188 119.070 -0.311 0.000 2.394 26 H HA -0.363 4.147 4.556 -0.076 0.000 0.322 26 H C -0.624 174.334 175.328 -0.617 0.000 1.012 26 H CA 0.940 56.815 56.048 -0.287 0.000 1.084 26 H CB -2.421 27.179 29.762 -0.270 0.000 1.597 26 H HN 0.152 7.986 8.280 -0.743 0.000 0.375 27 H N -9.546 109.510 119.070 -0.024 0.000 2.677 27 H HA -0.347 4.201 4.556 -0.014 0.000 0.321 27 H C -1.521 173.797 175.328 -0.017 0.000 1.171 27 H CA 0.362 56.406 56.048 -0.006 0.000 1.139 27 H CB -1.918 27.861 29.762 0.029 0.000 1.515 27 H HN 0.322 8.601 8.280 -0.003 0.000 0.423 28 K N -3.016 117.262 120.400 -0.204 0.000 2.610 28 K HA 0.197 4.480 4.320 -0.062 0.000 0.274 28 K C -1.317 175.100 176.600 -0.306 0.000 1.049 28 K CA -0.588 55.583 56.287 -0.193 0.000 0.945 28 K CB 2.946 35.330 32.500 -0.193 0.000 1.313 28 K HN -0.694 7.412 8.250 -0.256 -0.010 0.463 29 V N 2.802 122.600 119.914 -0.194 0.000 2.715 29 V HA 0.244 4.321 4.120 -0.297 -0.135 0.299 29 V C -1.492 174.461 176.094 -0.235 0.000 1.054 29 V CA -0.497 61.617 62.300 -0.310 0.000 1.077 29 V CB 0.810 32.381 31.823 -0.420 0.000 0.972 29 V HN -0.012 8.122 8.190 -0.093 0.000 0.484 30 Y N 4.386 124.402 120.300 -0.474 0.000 2.388 30 Y HA 0.313 4.743 4.550 -0.373 -0.104 0.328 30 Y C -0.417 175.280 175.900 -0.339 0.000 0.963 30 Y CA -3.171 54.690 58.100 -0.399 0.000 1.240 30 Y CB 0.971 39.200 38.460 -0.385 0.000 1.118 30 Y HN 0.256 8.378 8.280 -0.209 0.033 0.484 31 D N 5.612 125.883 120.400 -0.216 0.000 2.545 31 D HA 0.018 4.972 4.640 0.244 -0.167 0.227 31 D C -0.369 176.075 176.300 0.240 0.000 1.150 31 D CA -1.107 52.931 54.000 0.063 0.000 1.046 31 D CB -0.764 40.140 40.800 0.173 0.000 1.098 31 D HN 0.008 8.216 8.370 -0.271 0.000 0.502 32 L N -1.041 120.292 121.223 0.182 0.000 2.888 32 L HA 0.432 4.896 4.340 0.207 0.000 0.237 32 L C -0.344 176.636 176.870 0.183 0.000 1.288 32 L CA -0.836 54.086 54.840 0.136 0.000 1.110 32 L CB -1.551 40.508 42.059 -0.000 0.000 1.441 32 L HN -0.322 7.967 8.230 0.146 0.029 0.474 33 T N 1.887 116.583 114.554 0.237 0.000 2.708 33 T HA -0.329 4.101 4.350 0.134 0.000 0.266 33 T C 2.303 177.106 174.700 0.171 0.000 1.037 33 T CA 5.536 67.740 62.100 0.174 0.000 1.146 33 T CB 0.153 69.113 68.868 0.153 0.000 0.865 33 T HN -0.371 8.206 8.240 0.283 -0.168 0.435 34 K N 0.926 121.484 120.400 0.263 0.000 2.057 34 K HA -0.220 4.201 4.320 0.167 0.000 0.206 34 K C 1.099 177.859 176.600 0.266 0.000 1.050 34 K CA 2.954 59.400 56.287 0.265 0.000 0.935 34 K CB -0.287 32.395 32.500 0.304 0.000 0.715 34 K HN 0.281 8.732 8.250 0.334 0.000 0.439 35 Y N -2.204 118.166 120.300 0.118 0.000 2.496 35 Y HA -0.080 4.477 4.550 0.011 0.000 0.313 35 Y C -0.154 175.712 175.900 -0.056 0.000 1.184 35 Y CA -0.574 57.473 58.100 -0.088 0.000 1.275 35 Y CB -0.792 37.283 38.460 -0.641 0.000 1.103 35 Y HN -0.312 8.229 8.280 0.435 0.000 0.513 36 L N 0.738 121.943 121.223 -0.030 0.000 2.023 36 L HA -0.226 4.060 4.340 -0.071 0.011 0.205 36 L C 0.625 177.442 176.870 -0.089 0.000 1.073 36 L CA 3.072 57.882 54.840 -0.050 0.000 0.745 36 L CB -0.051 42.022 42.059 0.024 0.000 0.900 36 L HN -0.698 7.365 8.230 0.062 0.204 0.435 37 E N -4.881 115.280 120.200 -0.065 0.000 2.478 37 E HA -0.179 4.144 4.350 -0.046 0.000 0.194 37 E C 0.972 177.506 176.600 -0.110 0.000 1.045 37 E CA 1.595 57.960 56.400 -0.059 0.000 0.868 37 E CB -0.394 29.294 29.700 -0.020 0.000 0.885 37 E HN -0.107 8.236 8.360 -0.029 0.000 0.505 38 E N -2.351 117.726 120.200 -0.205 0.000 2.318 38 E HA -0.100 4.177 4.350 -0.122 0.000 0.193 38 E C -0.205 176.118 176.600 -0.462 0.000 0.998 38 E CA 0.568 56.815 56.400 -0.255 0.000 0.859 38 E CB 0.231 29.848 29.700 -0.138 0.000 0.812 38 E HN -0.171 7.973 8.360 -0.227 0.079 0.492 39 H N 1.265 119.831 119.070 -0.839 0.000 3.167 39 H HA -0.109 3.825 4.556 -1.036 0.000 0.306 39 H C -0.754 174.417 175.328 -0.262 0.000 0.965 39 H CA -0.905 54.725 56.048 -0.697 0.000 1.408 39 H CB 1.006 30.514 29.762 -0.423 0.000 1.406 39 H HN -0.760 7.153 8.280 -0.573 0.023 0.576 40 P HA 0.039 4.346 4.420 -0.187 0.000 0.224 40 P C -0.153 176.932 177.300 -0.358 0.000 1.157 40 P CA 0.461 63.400 63.100 -0.269 0.000 0.799 40 P CB 0.516 32.126 31.700 -0.150 0.000 0.809 41 G N -0.330 108.040 108.800 -0.716 0.000 2.505 41 G HA2 -0.159 3.627 3.960 -0.290 0.000 0.214 41 G HA3 -0.159 3.448 3.960 -0.589 0.000 0.214 41 G C -0.579 174.185 174.900 -0.227 0.000 1.237 41 G CA -0.083 44.726 45.100 -0.485 0.000 0.802 41 G HN -0.043 7.423 8.290 -1.349 0.015 0.549 42 G N -2.602 106.128 108.800 -0.116 0.000 2.655 42 G HA2 0.022 3.972 3.960 -0.016 0.000 0.296 42 G HA3 0.022 4.012 3.960 0.050 0.000 0.296 42 G C -1.754 173.242 174.900 0.160 0.000 1.485 42 G CA -0.319 44.805 45.100 0.040 0.000 0.869 42 G HN -0.786 7.439 8.290 -0.108 0.000 0.540 43 E N 1.894 122.137 120.200 0.071 0.000 2.385 43 E HA -0.130 4.389 4.350 0.074 -0.125 0.194 43 E C 1.206 177.840 176.600 0.057 0.000 1.013 43 E CA 1.464 57.898 56.400 0.058 0.000 0.866 43 E CB 0.636 30.347 29.700 0.018 0.000 0.832 43 E HN 0.466 8.845 8.360 0.032 0.000 0.500 44 E N 0.711 120.946 120.200 0.058 0.000 2.057 44 E HA -0.205 4.170 4.350 0.041 0.000 0.190 44 E C 2.418 179.057 176.600 0.065 0.000 0.969 44 E CA 2.316 58.746 56.400 0.050 0.000 0.812 44 E CB -0.223 29.499 29.700 0.037 0.000 0.777 44 E HN 0.095 8.458 8.360 0.056 0.030 0.455 45 V N -1.176 118.790 119.914 0.087 0.000 2.511 45 V HA -0.415 3.753 4.120 0.081 0.000 0.257 45 V C 0.365 176.519 176.094 0.100 0.000 1.088 45 V CA 2.894 65.256 62.300 0.104 0.000 1.098 45 V CB -0.211 31.699 31.823 0.144 0.000 0.674 45 V HN -0.025 8.217 8.190 0.087 0.000 0.470 46 L N -4.088 117.189 121.223 0.090 0.000 2.116 46 L HA -0.219 4.148 4.340 0.045 0.000 0.200 46 L C 1.647 178.544 176.870 0.044 0.000 1.084 46 L CA 2.399 57.268 54.840 0.048 0.000 0.766 46 L CB -0.336 41.724 42.059 0.002 0.000 0.930 46 L HN -0.730 7.529 8.230 0.103 0.033 0.453 47 R N -2.408 118.120 120.500 0.045 0.000 2.082 47 R HA -0.485 3.884 4.340 0.047 0.000 0.234 47 R C 2.831 179.155 176.300 0.040 0.000 1.136 47 R CA 3.526 59.652 56.100 0.042 0.000 0.935 47 R CB -0.478 29.843 30.300 0.036 0.000 0.842 47 R HN -0.585 7.713 8.270 0.047 0.000 0.430 48 E N -1.613 118.610 120.200 0.039 0.000 2.172 48 E HA -0.358 4.010 4.350 0.029 0.000 0.213 48 E C -0.002 176.619 176.600 0.035 0.000 1.051 48 E CA 2.896 59.317 56.400 0.035 0.000 0.860 48 E CB 0.035 29.757 29.700 0.038 0.000 0.755 48 E HN 0.403 8.667 8.360 0.042 0.121 0.462 49 Q N -5.123 114.701 119.800 0.039 0.000 2.318 49 Q HA 0.130 4.490 4.340 0.033 0.000 0.371 49 Q C -1.125 174.896 176.000 0.034 0.000 0.896 49 Q CA -1.335 54.489 55.803 0.035 0.000 1.134 49 Q CB 0.006 28.765 28.738 0.035 0.000 1.329 49 Q HN -0.718 7.492 8.270 0.044 0.087 0.413 50 A N 1.409 124.255 122.820 0.044 0.000 1.935 50 A HA -0.040 4.314 4.320 0.044 -0.007 0.211 50 A C 1.462 179.092 177.584 0.077 0.000 1.388 50 A CA 1.807 53.880 52.037 0.060 0.000 0.600 50 A CB -0.041 19.005 19.000 0.078 0.000 1.011 50 A HN 0.502 8.592 8.150 0.045 0.087 0.481 51 G N -0.490 108.371 108.800 0.101 0.000 2.550 51 G HA2 -0.399 3.678 3.960 0.191 0.000 0.222 51 G HA3 -0.399 3.694 3.960 0.101 -0.073 0.222 51 G C 0.400 175.350 174.900 0.085 0.000 1.113 51 G CA 1.623 46.796 45.100 0.122 0.000 0.748 51 G HN 0.553 8.899 8.290 0.093 0.000 0.585 52 G N -0.418 108.414 108.800 0.053 0.000 2.311 52 G HA2 -0.266 3.718 3.960 0.038 0.000 0.274 52 G HA3 -0.266 3.712 3.960 0.029 0.000 0.274 52 G C -2.204 172.708 174.900 0.019 0.000 1.511 52 G CA 0.087 45.209 45.100 0.036 0.000 1.041 52 G HN -0.165 8.134 8.290 0.049 0.021 0.527 53 D N -0.821 119.581 120.400 0.004 0.000 2.505 53 D HA 0.118 4.730 4.640 -0.047 0.000 0.250 53 D C -1.151 175.133 176.300 -0.025 0.000 1.164 53 D CA -0.637 53.349 54.000 -0.024 0.000 0.870 53 D CB 1.006 41.799 40.800 -0.013 0.000 1.160 53 D HN -0.082 8.295 8.370 0.012 0.000 0.549 54 A N 6.051 128.834 122.820 -0.061 0.000 2.535 54 A HA 0.420 4.751 4.320 0.019 0.000 0.273 54 A C 0.195 177.760 177.584 -0.032 0.000 1.267 54 A CA -0.776 51.248 52.037 -0.021 0.000 0.940 54 A CB 0.829 19.825 19.000 -0.008 0.000 1.101 54 A HN 0.300 8.382 8.150 -0.113 0.000 0.521 55 T N 1.770 116.255 114.554 -0.115 0.000 2.580 55 T HA -0.555 3.577 4.350 -0.363 0.000 0.265 55 T C 1.703 176.408 174.700 0.009 0.000 1.063 55 T CA 5.719 67.709 62.100 -0.183 0.000 1.170 55 T CB -0.091 68.659 68.868 -0.196 0.000 0.863 55 T HN 0.438 8.947 8.240 -0.116 -0.339 0.418 56 E N -0.702 119.523 120.200 0.042 0.000 2.072 56 E HA -0.357 4.058 4.350 0.107 0.000 0.191 56 E C 1.896 178.560 176.600 0.106 0.000 0.985 56 E CA 3.766 60.216 56.400 0.083 0.000 0.801 56 E CB -0.678 29.059 29.700 0.062 0.000 0.750 56 E HN 0.470 8.841 8.360 0.018 0.000 0.452 57 N N -2.210 116.554 118.700 0.106 0.000 2.520 57 N HA -0.214 4.590 4.740 0.106 0.000 0.185 57 N C 1.226 176.874 175.510 0.230 0.000 1.068 57 N CA 2.806 55.936 53.050 0.133 0.000 0.911 57 N CB -0.151 38.404 38.487 0.114 0.000 0.961 57 N HN 0.250 8.620 8.380 0.079 0.056 0.446 58 F N 0.531 120.517 119.950 0.060 0.000 2.383 58 F HA 0.122 4.846 4.527 0.329 0.000 0.287 58 F C -0.002 175.935 175.800 0.228 0.000 1.069 58 F CA 1.838 59.909 58.000 0.119 0.000 1.402 58 F CB 1.689 40.596 39.000 -0.153 0.000 1.116 58 F HN -0.080 8.170 8.300 0.255 0.203 0.549 59 E N 0.325 120.602 120.200 0.128 0.000 2.170 59 E HA -0.329 4.002 4.350 -0.032 0.000 0.191 59 E C 1.902 178.536 176.600 0.058 0.000 0.981 59 E CA 2.269 58.721 56.400 0.087 0.000 0.830 59 E CB -0.503 29.344 29.700 0.245 0.000 0.775 59 E HN 0.406 8.712 8.360 0.212 0.182 0.470 60 D N 0.016 120.461 120.400 0.075 0.000 2.117 60 D HA -0.279 4.388 4.640 0.044 0.000 0.197 60 D C 2.103 178.415 176.300 0.021 0.000 0.987 60 D CA 2.815 56.845 54.000 0.050 0.000 0.829 60 D CB 0.020 40.854 40.800 0.057 0.000 0.961 60 D HN 0.547 8.849 8.370 0.103 0.130 0.460 61 V N -7.489 112.437 119.914 0.020 0.000 2.913 61 V HA -0.105 3.996 4.120 -0.033 0.000 0.260 61 V C 0.713 176.749 176.094 -0.097 0.000 1.098 61 V CA 0.559 62.833 62.300 -0.043 0.000 1.121 61 V CB 0.285 32.073 31.823 -0.059 0.000 0.714 61 V HN -0.821 7.406 8.190 0.062 0.000 0.487 62 G N 0.970 109.734 108.800 -0.061 0.000 2.460 62 G HA2 -0.424 3.578 3.960 -0.036 0.000 0.259 62 G HA3 -0.424 3.505 3.960 -0.051 0.000 0.259 62 G C -0.250 174.578 174.900 -0.121 0.000 0.959 62 G CA 0.392 45.453 45.100 -0.064 0.000 1.330 62 G HN -0.562 7.590 8.290 -0.019 0.126 0.451 63 H N 2.790 121.698 119.070 -0.271 0.000 2.732 63 H HA -0.025 4.439 4.556 -0.153 0.000 0.351 63 H C 0.453 175.720 175.328 -0.101 0.000 1.090 63 H CA 0.754 56.664 56.048 -0.231 0.000 1.431 63 H CB 0.742 30.233 29.762 -0.452 0.000 1.447 63 H HN 0.051 8.302 8.280 -0.047 0.000 0.582 64 S N 2.896 118.611 115.700 0.025 0.000 2.655 64 S HA 0.111 4.589 4.470 0.012 0.000 0.265 64 S C 1.379 176.012 174.600 0.055 0.000 1.240 64 S CA -0.412 57.803 58.200 0.025 0.000 0.986 64 S CB 1.202 64.406 63.200 0.006 0.000 0.985 64 S HN 0.092 8.398 8.310 -0.006 0.000 0.562 65 T N 3.743 118.319 114.554 0.037 0.000 2.665 65 T HA -0.343 4.034 4.350 0.045 0.000 0.268 65 T C 1.420 176.146 174.700 0.043 0.000 1.035 65 T CA 4.257 66.380 62.100 0.039 0.000 1.151 65 T CB -0.359 68.524 68.868 0.024 0.000 0.862 65 T HN 0.395 8.650 8.240 0.024 0.000 0.438 66 D N -0.492 119.932 120.400 0.040 0.000 2.170 66 D HA -0.295 4.363 4.640 0.029 0.000 0.193 66 D C 1.684 178.008 176.300 0.039 0.000 1.004 66 D CA 3.248 57.271 54.000 0.038 0.000 0.860 66 D CB -0.291 40.535 40.800 0.044 0.000 0.931 66 D HN 0.186 8.576 8.370 0.034 0.000 0.448 67 A N -1.422 121.444 122.820 0.078 0.000 1.873 67 A HA -0.208 4.128 4.320 0.027 0.000 0.215 67 A C 2.436 180.064 177.584 0.073 0.000 1.186 67 A CA 2.716 54.816 52.037 0.106 0.000 0.616 67 A CB -0.559 18.615 19.000 0.290 0.000 0.823 67 A HN -0.164 7.925 8.150 0.093 0.117 0.442 68 R N 0.047 120.603 120.500 0.092 0.000 2.134 68 R HA -0.380 4.033 4.340 0.122 0.000 0.248 68 R C 2.213 178.525 176.300 0.021 0.000 1.143 68 R CA 3.445 59.590 56.100 0.076 0.000 0.957 68 R CB -0.388 29.949 30.300 0.062 0.000 0.867 68 R HN -0.478 7.769 8.270 0.097 0.082 0.441 69 E N -1.366 118.840 120.200 0.010 0.000 2.031 69 E HA -0.251 4.093 4.350 -0.010 0.000 0.193 69 E C 2.555 179.141 176.600 -0.023 0.000 0.994 69 E CA 3.014 59.410 56.400 -0.008 0.000 0.800 69 E CB -0.289 29.411 29.700 0.001 0.000 0.752 69 E HN -0.529 7.845 8.360 0.020 -0.003 0.447 70 L N -0.790 120.413 121.223 -0.034 0.000 1.948 70 L HA -0.333 4.079 4.340 0.120 0.000 0.212 70 L C 2.262 179.103 176.870 -0.047 0.000 1.074 70 L CA 3.112 57.943 54.840 -0.015 0.000 0.753 70 L CB -0.918 40.971 42.059 -0.283 0.000 0.888 70 L HN -0.517 7.626 8.230 -0.039 0.064 0.432 71 S N -0.665 114.896 115.700 -0.231 0.000 2.407 71 S HA -0.499 3.503 4.470 -0.780 0.000 0.244 71 S C 1.919 176.168 174.600 -0.585 0.000 1.077 71 S CA 3.427 61.288 58.200 -0.564 0.000 1.159 71 S CB -0.965 62.058 63.200 -0.294 0.000 1.045 71 S HN 0.358 8.466 8.310 -0.168 0.101 0.438 72 K N 0.152 120.393 120.400 -0.265 0.000 2.009 72 K HA -0.182 4.020 4.320 -0.196 0.000 0.210 72 K C 2.989 179.487 176.600 -0.171 0.000 1.049 72 K CA 2.311 58.491 56.287 -0.179 0.000 0.929 72 K CB 0.040 32.495 32.500 -0.075 0.000 0.714 72 K HN -0.557 7.616 8.250 -0.151 -0.013 0.440 73 T N 0.178 114.657 114.554 -0.125 0.000 2.849 73 T HA -0.263 3.992 4.350 -0.158 0.000 0.270 73 T C 0.675 175.210 174.700 -0.275 0.000 1.066 73 T CA 3.673 65.674 62.100 -0.165 0.000 1.130 73 T CB 0.228 69.016 68.868 -0.133 0.000 0.864 73 T HN 0.099 8.112 8.240 -0.085 0.176 0.481 74 Y N -1.467 118.654 120.300 -0.299 0.000 2.811 74 Y HA 0.018 4.454 4.550 -0.191 0.000 0.330 74 Y C -1.718 173.952 175.900 -0.384 0.000 1.081 74 Y CA -0.257 57.663 58.100 -0.299 0.000 1.408 74 Y CB -1.079 37.178 38.460 -0.339 0.000 1.235 74 Y HN 0.132 8.149 8.280 -0.026 0.247 0.529 75 I N -1.455 118.980 120.570 -0.224 0.000 2.441 75 I HA 0.143 4.190 4.170 -0.204 0.000 0.295 75 I C -1.185 174.863 176.117 -0.116 0.000 0.994 75 I CA -1.427 59.759 61.300 -0.191 0.000 1.144 75 I CB 2.876 40.778 38.000 -0.164 0.000 1.314 75 I HN -0.565 7.441 8.210 -0.203 0.082 0.445 76 I N 2.484 122.995 120.570 -0.100 0.000 4.197 76 I HA 0.425 4.591 4.170 -0.007 0.000 0.307 76 I C -0.977 175.196 176.117 0.094 0.000 1.236 76 I CA -0.520 60.774 61.300 -0.009 0.000 1.321 76 I CB 3.334 41.323 38.000 -0.018 0.000 1.309 76 I HN 0.160 8.286 8.210 -0.140 0.000 0.450 77 G N -1.075 107.782 108.800 0.096 0.000 2.315 77 G HA2 0.057 3.963 3.960 -0.089 0.000 0.294 77 G HA3 0.057 4.048 3.960 -0.134 -0.112 0.294 77 G C -2.975 171.933 174.900 0.013 0.000 1.300 77 G CA 0.338 45.441 45.100 0.005 0.000 0.843 77 G HN -0.854 7.433 8.290 -0.005 0.000 0.527 78 E N -1.941 118.181 120.200 -0.130 0.000 2.259 78 E HA 0.360 4.825 4.350 0.041 -0.090 0.257 78 E C -1.679 174.983 176.600 0.103 0.000 0.998 78 E CA -1.743 54.677 56.400 0.034 0.000 0.866 78 E CB 2.655 32.437 29.700 0.136 0.000 1.220 78 E HN 0.033 8.217 8.360 -0.293 0.000 0.415 79 L N -1.441 119.915 121.223 0.222 0.000 2.344 79 L HA 0.449 5.154 4.340 0.356 -0.151 0.272 79 L C -0.722 176.316 176.870 0.280 0.000 1.035 79 L CA -2.042 52.979 54.840 0.303 0.000 0.807 79 L CB 1.354 43.601 42.059 0.314 0.000 1.237 79 L HN 0.059 8.396 8.230 0.177 0.000 0.442 80 H N 3.135 122.291 119.070 0.142 0.000 3.238 80 H HA -0.159 4.376 4.556 -0.036 0.000 0.250 80 H C -0.147 175.192 175.328 0.018 0.000 0.826 80 H CA -0.144 55.927 56.048 0.038 0.000 1.409 80 H CB 0.845 30.630 29.762 0.038 0.000 1.458 80 H HN 0.746 9.116 8.280 0.365 0.129 0.514 81 P HA -0.027 4.390 4.420 -0.006 0.000 0.245 81 P C -0.185 177.011 177.300 -0.173 0.000 1.212 81 P CA 0.841 63.898 63.100 -0.073 0.000 0.774 81 P CB 0.011 31.666 31.700 -0.075 0.000 0.999 82 D N -1.321 118.864 120.400 -0.358 0.000 2.120 82 D HA -0.180 4.296 4.640 -0.273 0.000 0.202 82 D C 0.387 176.577 176.300 -0.183 0.000 0.972 82 D CA 2.684 56.467 54.000 -0.362 0.000 0.837 82 D CB 0.060 40.464 40.800 -0.661 0.000 0.989 82 D HN 0.321 8.274 8.370 -0.555 0.085 0.469 83 D N -2.689 117.639 120.400 -0.121 0.000 2.350 83 D HA 0.080 4.700 4.640 -0.033 0.000 0.213 83 D C 1.542 177.842 176.300 0.000 0.000 1.031 83 D CA 0.922 54.908 54.000 -0.023 0.000 0.861 83 D CB 0.572 41.398 40.800 0.043 0.000 0.926 83 D HN -0.567 7.723 8.370 -0.134 0.000 0.520 84 R N -0.196 120.301 120.500 -0.006 0.000 2.090 84 R HA -0.115 4.246 4.340 0.035 0.000 0.228 84 R C 1.391 177.693 176.300 0.003 0.000 1.110 84 R CA 2.414 58.524 56.100 0.017 0.000 0.973 84 R CB 0.203 30.521 30.300 0.032 0.000 0.869 84 R HN -0.651 7.509 8.270 -0.035 0.089 0.440 85 S N -0.711 114.976 115.700 -0.021 0.000 2.849 85 S HA 0.040 4.505 4.470 -0.007 0.000 0.244 85 S C -0.225 174.364 174.600 -0.018 0.000 1.297 85 S CA -0.265 57.923 58.200 -0.020 0.000 1.241 85 S CB -1.023 62.156 63.200 -0.036 0.000 0.958 85 S HN -0.517 7.767 8.310 -0.043 0.000 0.489 86 K N 1.538 121.933 120.400 -0.008 0.000 2.296 86 K HA -0.121 4.192 4.320 -0.011 0.000 0.200 86 K C 0.892 177.491 176.600 -0.001 0.000 1.048 86 K CA 2.294 58.578 56.287 -0.005 0.000 0.966 86 K CB 0.136 32.638 32.500 0.003 0.000 0.754 86 K HN -0.318 7.841 8.250 -0.001 0.091 0.466 87 I N -0.799 119.772 120.570 0.002 0.000 2.296 87 I HA -0.266 3.907 4.170 0.004 0.000 0.242 87 I C 0.623 176.741 176.117 0.001 0.000 1.087 87 I CA 0.547 61.850 61.300 0.004 0.000 1.393 87 I CB -0.189 37.817 38.000 0.009 0.000 1.093 87 I HN -0.061 8.125 8.210 0.003 0.026 0.421 88 A N 0.000 122.820 122.820 -0.001 0.000 2.254 88 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 88 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 88 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 88 A HN 0.000 8.150 8.150 -0.000 0.000 0.486