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 2qbi_1_W DATA FIRST_RESID 6 DATA SEQUENCE GGSTRNGRDS EAKRLGVKRF GGESVLAGSI IVRQRGTKFH AGANVGCGRD DATA SEQUENCE HTLFAKADGK VKFEVKGPKN RKFISIEAE 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 6 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 6 G C 0.000 174.900 174.900 -0.001 0.000 0.946 6 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 7 G N -0.265 108.534 108.800 -0.001 0.000 2.225 7 G HA2 0.128 4.088 3.960 -0.000 0.000 0.267 7 G HA3 0.128 4.088 3.960 -0.000 0.000 0.267 7 G C 0.448 175.347 174.900 -0.001 0.000 1.024 7 G CA 1.182 46.282 45.100 -0.001 0.000 0.784 7 G HN 2.037 10.327 8.290 -0.000 0.000 0.507 8 S N -0.901 114.798 115.700 -0.001 0.000 2.423 8 S HA 0.709 5.179 4.470 -0.000 0.000 0.213 8 S C -0.164 174.435 174.600 -0.001 0.000 1.131 8 S CA 1.151 59.350 58.200 -0.001 0.000 1.155 8 S CB 1.143 64.343 63.200 -0.001 0.000 1.202 8 S HN 1.456 9.766 8.310 -0.000 0.000 0.441 9 T N 3.170 117.723 114.554 -0.001 0.000 2.601 9 T HA 0.553 4.903 4.350 -0.000 0.000 0.231 9 T C -1.367 173.332 174.700 -0.001 0.000 1.245 9 T CA 0.185 62.285 62.100 -0.001 0.000 1.168 9 T CB -0.184 68.683 68.868 -0.001 0.000 1.995 9 T HN 0.844 9.084 8.240 -0.000 0.000 0.424 10 R N 0.331 120.831 120.500 -0.001 0.000 3.725 10 R HA 0.094 4.434 4.340 -0.000 0.000 0.547 10 R C -0.883 175.417 176.300 -0.001 0.000 0.243 10 R CA 1.007 57.106 56.100 -0.001 0.000 1.697 10 R CB -1.334 28.965 30.300 -0.001 0.000 1.020 10 R HN 1.089 9.359 8.270 -0.000 0.000 0.560 11 N N -2.349 116.350 118.700 -0.002 0.000 4.455 11 N HA 0.371 5.111 4.740 -0.000 0.000 0.204 11 N C -0.118 175.391 175.510 -0.002 0.000 1.182 11 N CA 0.387 53.436 53.050 -0.002 0.000 0.916 11 N CB 0.685 39.171 38.487 -0.001 0.000 1.543 11 N HN 0.717 9.097 8.380 -0.000 0.000 0.536 12 G N 0.796 109.595 108.800 -0.002 0.000 2.467 12 G HA2 0.380 4.340 3.960 -0.000 0.000 0.243 12 G HA3 0.380 4.340 3.960 -0.000 0.000 0.243 12 G C 0.036 174.935 174.900 -0.002 0.000 1.521 12 G CA 0.813 45.912 45.100 -0.002 0.000 1.055 12 G HN 0.706 8.996 8.290 -0.000 0.000 0.553 13 R N -2.634 117.865 120.500 -0.002 0.000 3.270 13 R HA 0.358 4.698 4.340 -0.000 0.000 0.252 13 R C 1.116 177.414 176.300 -0.002 0.000 1.331 13 R CA -0.089 56.009 56.100 -0.002 0.000 1.028 13 R CB -0.336 29.963 30.300 -0.003 0.000 1.450 13 R HN 0.426 8.696 8.270 -0.000 0.000 0.471 14 D N 0.256 120.654 120.400 -0.002 0.000 2.330 14 D HA -0.090 4.550 4.640 -0.000 0.000 0.228 14 D C -0.532 175.767 176.300 -0.003 0.000 1.136 14 D CA 2.812 56.811 54.000 -0.002 0.000 0.983 14 D CB -0.165 40.633 40.800 -0.002 0.000 1.403 14 D HN 0.441 8.811 8.370 -0.000 0.000 0.524 15 S N 0.283 115.981 115.700 -0.004 0.000 3.368 15 S HA -0.145 4.325 4.470 -0.000 0.000 0.470 15 S C 0.705 175.303 174.600 -0.003 0.000 0.774 15 S CA 0.301 58.499 58.200 -0.004 0.000 1.368 15 S CB -0.631 62.567 63.200 -0.004 0.000 0.978 15 S HN 0.280 8.591 8.310 -0.000 0.000 0.717 16 E N 2.426 122.624 120.200 -0.004 0.000 1.998 16 E HA 0.116 4.466 4.350 -0.000 0.000 0.196 16 E C 1.256 177.855 176.600 -0.003 0.000 1.003 16 E CA 0.994 57.392 56.400 -0.004 0.000 0.829 16 E CB -0.832 28.864 29.700 -0.005 0.000 0.777 16 E HN 1.884 10.244 8.360 -0.000 0.000 0.460 17 A N 1.301 124.119 122.820 -0.003 0.000 2.237 17 A HA -0.148 4.172 4.320 -0.000 0.000 0.281 17 A C 0.206 177.792 177.584 0.002 0.000 1.414 17 A CA 1.478 53.515 52.037 0.001 0.000 0.733 17 A CB -1.549 17.453 19.000 0.003 0.000 1.168 17 A HN 0.218 8.368 8.150 -0.000 0.000 0.347 18 K N -0.923 119.478 120.400 0.002 0.000 2.078 18 K HA 0.725 5.045 4.320 -0.000 0.000 0.250 18 K C -0.879 175.728 176.600 0.013 0.000 0.774 18 K CA -0.611 55.680 56.287 0.008 0.000 0.630 18 K CB 0.538 33.039 32.500 0.001 0.000 1.548 18 K HN 0.446 8.696 8.250 -0.000 0.000 0.424 19 R N 1.242 121.753 120.500 0.018 0.000 2.229 19 R HA 0.436 4.776 4.340 -0.000 0.000 0.328 19 R C -0.117 176.154 176.300 -0.048 0.000 1.009 19 R CA 0.010 56.124 56.100 0.024 0.000 0.864 19 R CB 0.286 30.644 30.300 0.097 0.000 1.085 19 R HN 0.400 8.670 8.270 -0.000 0.000 0.453 20 L N 0.842 122.003 121.223 -0.103 0.000 2.857 20 L HA 0.435 4.775 4.340 -0.000 0.000 0.249 20 L C 0.808 177.461 176.870 -0.361 0.000 1.172 20 L CA -0.156 54.592 54.840 -0.153 0.000 0.980 20 L CB 0.938 42.939 42.059 -0.097 0.000 1.299 20 L HN 0.772 9.002 8.230 -0.000 0.000 0.535 21 G N 0.847 109.360 108.800 -0.478 0.000 4.677 21 G HA2 0.323 4.283 3.960 -0.000 0.000 0.225 21 G HA3 0.323 4.283 3.960 -0.000 0.000 0.225 21 G C -0.135 174.398 174.900 -0.613 0.000 0.876 21 G CA -0.309 44.183 45.100 -1.014 0.000 0.652 21 G HN -0.049 8.241 8.290 -0.000 0.000 0.481 22 V N 0.243 119.942 119.914 -0.358 0.000 2.539 22 V HA 0.396 4.516 4.120 -0.000 0.000 0.300 22 V C 0.728 176.950 176.094 0.213 0.000 1.019 22 V CA -0.194 62.155 62.300 0.081 0.000 1.160 22 V CB -0.171 31.678 31.823 0.042 0.000 0.901 22 V HN 1.494 9.684 8.190 -0.000 0.000 0.481 23 K N 2.366 123.034 120.400 0.447 0.000 1.226 23 K HA -0.270 4.050 4.320 -0.000 0.000 0.750 23 K C 0.047 176.832 176.600 0.309 0.000 1.872 23 K CA 1.025 57.542 56.287 0.384 0.000 1.268 23 K CB -0.555 32.097 32.500 0.253 0.000 2.312 23 K HN 1.674 9.924 8.250 -0.000 0.000 0.456 24 R N 0.682 121.330 120.500 0.247 0.000 2.505 24 R HA 0.245 4.585 4.340 -0.000 0.000 0.274 24 R C -0.805 175.710 176.300 0.358 0.000 0.955 24 R CA 1.486 57.714 56.100 0.214 0.000 1.109 24 R CB -0.182 30.199 30.300 0.136 0.000 0.890 24 R HN 0.458 8.728 8.270 -0.000 0.000 0.415 25 F N 0.609 120.572 119.950 0.023 0.000 2.754 25 F HA 0.459 4.986 4.527 -0.000 0.000 0.320 25 F C 1.513 177.314 175.800 0.001 0.000 1.156 25 F CA -0.529 57.479 58.000 0.014 0.000 0.950 25 F CB 1.763 40.769 39.000 0.010 0.000 1.388 25 F HN 0.606 8.906 8.300 -0.000 0.000 0.485 26 G N 0.180 108.976 108.800 -0.006 0.000 2.470 26 G HA2 0.093 4.053 3.960 -0.000 0.000 0.220 26 G HA3 0.093 4.053 3.960 -0.000 0.000 0.220 26 G C 0.918 175.860 174.900 0.069 0.000 1.121 26 G CA 0.376 45.473 45.100 -0.005 0.000 0.766 26 G HN 1.320 9.610 8.290 -0.000 0.000 0.553 27 G N 0.511 109.407 108.800 0.160 0.000 2.101 27 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.247 27 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.247 27 G C 0.271 175.189 174.900 0.029 0.000 0.740 27 G CA 0.748 45.902 45.100 0.090 0.000 1.130 27 G HN 0.617 8.907 8.290 -0.000 0.000 0.342 28 E N 0.652 120.863 120.200 0.018 0.000 2.683 28 E HA 0.289 4.639 4.350 -0.000 0.000 0.266 28 E C 2.009 178.591 176.600 -0.031 0.000 1.434 28 E CA 0.398 56.795 56.400 -0.005 0.000 1.137 28 E CB -0.032 29.664 29.700 -0.007 0.000 0.992 28 E HN 0.232 8.592 8.360 -0.000 0.000 0.607 29 S N -1.214 114.471 115.700 -0.024 0.000 2.461 29 S HA -0.089 4.381 4.470 -0.000 0.000 0.246 29 S C 0.263 174.809 174.600 -0.090 0.000 1.007 29 S CA 0.974 59.162 58.200 -0.021 0.000 0.976 29 S CB -0.295 62.908 63.200 0.005 0.000 0.763 29 S HN 0.411 8.721 8.310 -0.000 0.000 0.508 30 V N 0.757 120.569 119.914 -0.170 0.000 4.318 30 V HA 0.173 4.293 4.120 -0.000 0.000 0.237 30 V C -0.272 175.640 176.094 -0.302 0.000 1.111 30 V CA -0.480 61.580 62.300 -0.400 0.000 1.203 30 V CB -0.409 31.042 31.823 -0.620 0.000 0.787 30 V HN 0.231 8.421 8.190 -0.000 0.000 0.476 31 L N 4.375 125.458 121.223 -0.234 0.000 2.334 31 L HA 0.742 5.082 4.340 -0.000 0.000 0.195 31 L C 1.821 178.585 176.870 -0.177 0.000 1.281 31 L CA 1.241 55.993 54.840 -0.147 0.000 1.004 31 L CB -0.288 41.730 42.059 -0.069 0.000 1.119 31 L HN 0.772 9.002 8.230 -0.000 0.000 0.575 32 A N -2.283 120.439 122.820 -0.162 0.000 1.544 32 A HA 0.302 4.622 4.320 -0.000 0.000 0.206 32 A C 1.453 178.955 177.584 -0.137 0.000 1.895 32 A CA 0.746 52.699 52.037 -0.139 0.000 1.585 32 A CB -0.698 18.244 19.000 -0.097 0.000 1.485 32 A HN 0.644 8.794 8.150 -0.000 0.000 0.342 33 G N -0.741 107.960 108.800 -0.164 0.000 2.216 33 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.269 33 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.269 33 G C 0.435 175.252 174.900 -0.138 0.000 0.981 33 G CA 1.653 46.632 45.100 -0.203 0.000 0.658 33 G HN 2.241 10.531 8.290 -0.000 0.000 0.539 34 S N -1.866 113.782 115.700 -0.087 0.000 2.740 34 S HA 0.289 4.759 4.470 -0.000 0.000 0.320 34 S C -0.444 174.143 174.600 -0.022 0.000 0.781 34 S CA 0.181 58.363 58.200 -0.030 0.000 0.746 34 S CB 0.178 63.374 63.200 -0.007 0.000 0.982 34 S HN 1.125 9.435 8.310 -0.000 0.000 0.525 35 I N 5.593 126.157 120.570 -0.011 0.000 3.833 35 I HA 0.438 4.608 4.170 -0.000 0.000 0.328 35 I C -0.374 175.747 176.117 0.007 0.000 1.554 35 I CA -0.422 60.876 61.300 -0.005 0.000 1.116 35 I CB 0.057 38.049 38.000 -0.013 0.000 1.182 35 I HN 0.690 8.900 8.210 -0.000 0.000 0.459 36 I N 2.452 123.029 120.570 0.011 0.000 2.856 36 I HA -0.040 4.130 4.170 -0.000 0.000 0.312 36 I C 0.756 176.887 176.117 0.024 0.000 1.186 36 I CA -0.011 61.297 61.300 0.013 0.000 2.036 36 I CB -0.701 37.305 38.000 0.010 0.000 1.589 36 I HN -0.014 8.196 8.210 -0.000 0.000 0.968 37 V N 6.237 126.174 119.914 0.039 0.000 3.923 37 V HA -0.042 4.078 4.120 -0.000 0.000 0.292 37 V C 1.349 177.511 176.094 0.115 0.000 1.070 37 V CA -0.486 61.870 62.300 0.093 0.000 1.103 37 V CB 0.010 31.862 31.823 0.047 0.000 1.175 37 V HN 0.914 9.104 8.190 -0.000 0.000 0.471 38 R N -0.599 120.065 120.500 0.274 0.000 3.416 38 R HA -0.191 4.149 4.340 -0.000 0.000 0.263 38 R C -0.196 176.047 176.300 -0.095 0.000 1.053 38 R CA 1.179 57.355 56.100 0.126 0.000 0.705 38 R CB -2.220 28.108 30.300 0.047 0.000 1.124 38 R HN 1.026 9.296 8.270 -0.000 0.000 0.444 39 Q N -1.085 118.551 119.800 -0.274 0.000 2.648 39 Q HA 0.623 4.963 4.340 -0.000 0.000 0.300 39 Q C -0.543 175.139 176.000 -0.529 0.000 0.954 39 Q CA -0.935 54.666 55.803 -0.336 0.000 0.757 39 Q CB 1.829 30.466 28.738 -0.168 0.000 1.482 39 Q HN 0.185 8.455 8.270 -0.000 0.000 0.437 40 R N -0.540 119.657 120.500 -0.506 0.000 2.944 40 R HA 0.136 4.476 4.340 -0.000 0.000 0.086 40 R C 1.195 176.783 176.300 -1.186 0.000 0.817 40 R CA 0.995 56.657 56.100 -0.730 0.000 2.369 40 R CB -0.042 29.858 30.300 -0.666 0.000 1.534 40 R HN 0.784 9.054 8.270 -0.000 0.000 0.491 41 G N -0.287 108.063 108.800 -0.750 0.000 2.662 41 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.212 41 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.212 41 G C 1.054 175.856 174.900 -0.163 0.000 1.141 41 G CA 0.855 45.698 45.100 -0.428 0.000 0.797 41 G HN 0.218 8.508 8.290 -0.000 0.000 0.531 42 T N 0.813 115.267 114.554 -0.167 0.000 2.833 42 T HA 0.030 4.380 4.350 -0.000 0.000 0.269 42 T C 0.645 175.332 174.700 -0.022 0.000 1.054 42 T CA 0.949 63.010 62.100 -0.065 0.000 1.135 42 T CB 0.044 68.874 68.868 -0.064 0.000 0.869 42 T HN 0.045 8.285 8.240 -0.000 0.000 0.466 43 K N 0.851 121.201 120.400 -0.083 0.000 2.834 43 K HA 0.296 4.616 4.320 -0.000 0.000 0.259 43 K C -1.532 175.014 176.600 -0.091 0.000 1.158 43 K CA -0.466 55.814 56.287 -0.013 0.000 1.068 43 K CB 0.464 32.979 32.500 0.026 0.000 1.324 43 K HN 0.103 8.353 8.250 -0.000 0.000 0.552 44 F N 3.803 123.617 119.950 -0.226 0.000 2.471 44 F HA 0.073 4.600 4.527 -0.000 0.000 0.353 44 F C 1.552 177.234 175.800 -0.197 0.000 1.113 44 F CA -0.028 57.716 58.000 -0.427 0.000 1.262 44 F CB 0.574 38.731 39.000 -1.405 0.000 1.146 44 F HN 0.342 8.642 8.300 -0.000 0.000 0.578 45 H N 2.451 121.615 119.070 0.157 0.000 2.764 45 H HA 0.661 5.217 4.556 -0.000 0.000 0.341 45 H C -0.424 175.108 175.328 0.341 0.000 1.072 45 H CA -0.520 55.646 56.048 0.196 0.000 1.444 45 H CB 0.107 29.964 29.762 0.158 0.000 1.458 45 H HN 0.688 8.968 8.280 -0.000 0.000 0.572 46 A N 1.638 124.641 122.820 0.306 0.000 2.544 46 A HA 0.617 4.937 4.320 -0.000 0.000 0.291 46 A C 0.378 178.050 177.584 0.147 0.000 1.055 46 A CA -0.094 52.091 52.037 0.247 0.000 0.651 46 A CB 0.722 19.944 19.000 0.370 0.000 1.296 46 A HN 1.526 9.676 8.150 -0.000 0.000 0.431 47 G N -0.599 108.251 108.800 0.083 0.000 2.633 47 G HA2 0.200 4.160 3.960 -0.000 0.000 0.263 47 G HA3 0.200 4.160 3.960 -0.000 0.000 0.263 47 G C 1.322 176.264 174.900 0.071 0.000 1.310 47 G CA 1.492 46.625 45.100 0.056 0.000 0.914 47 G HN 2.421 10.711 8.290 -0.000 0.000 0.569 48 A N 0.087 122.942 122.820 0.058 0.000 1.958 48 A HA -0.087 4.233 4.320 -0.000 0.000 0.221 48 A C 1.593 179.237 177.584 0.099 0.000 1.178 48 A CA 2.332 54.409 52.037 0.067 0.000 0.642 48 A CB -0.671 18.361 19.000 0.053 0.000 0.816 48 A HN 1.661 9.811 8.150 -0.000 0.000 0.453 49 N N -0.887 117.874 118.700 0.101 0.000 2.483 49 N HA 0.340 5.080 4.740 -0.000 0.000 0.269 49 N C 0.139 175.759 175.510 0.183 0.000 1.209 49 N CA 0.715 53.850 53.050 0.142 0.000 0.969 49 N CB 1.567 40.103 38.487 0.081 0.000 1.173 49 N HN 0.429 8.809 8.380 -0.000 0.000 0.475 50 V N -1.853 118.212 119.914 0.251 0.000 6.386 50 V HA 0.427 4.547 4.120 -0.000 0.000 0.199 50 V C 1.401 177.622 176.094 0.212 0.000 1.300 50 V CA -0.070 62.367 62.300 0.228 0.000 0.943 50 V CB -0.844 31.075 31.823 0.160 0.000 1.860 50 V HN 0.842 9.032 8.190 -0.000 0.000 0.470 51 G N -0.159 108.654 108.800 0.021 0.000 3.729 51 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.327 51 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.327 51 G C 1.575 176.440 174.900 -0.058 0.000 1.293 51 G CA 2.111 47.131 45.100 -0.133 0.000 1.011 51 G HN 2.648 10.938 8.290 -0.000 0.000 0.673 52 C N 1.864 121.194 119.300 0.050 0.000 3.630 52 C HA 0.201 4.661 4.460 -0.000 0.000 0.297 52 C C 1.605 176.563 174.990 -0.053 0.000 1.219 52 C CA 0.645 59.648 59.018 -0.024 0.000 2.284 52 C CB -2.055 25.575 27.740 -0.183 0.000 1.430 52 C HN 2.500 10.730 8.230 -0.000 0.000 0.573 53 G N 2.726 111.518 108.800 -0.014 0.000 2.593 53 G HA2 0.295 4.255 3.960 -0.000 0.000 0.279 53 G HA3 0.295 4.255 3.960 -0.000 0.000 0.279 53 G C 0.810 175.640 174.900 -0.117 0.000 1.329 53 G CA 0.272 45.340 45.100 -0.053 0.000 1.036 53 G HN 0.966 9.256 8.290 -0.000 0.000 0.555 54 R N 0.290 120.709 120.500 -0.134 0.000 2.154 54 R HA -0.156 4.184 4.340 -0.000 0.000 0.236 54 R C 1.848 177.899 176.300 -0.415 0.000 1.121 54 R CA 1.893 57.866 56.100 -0.211 0.000 0.915 54 R CB -0.503 29.710 30.300 -0.145 0.000 0.856 54 R HN 0.682 8.952 8.270 -0.000 0.000 0.431 55 D N 1.670 121.895 120.400 -0.293 0.000 2.644 55 D HA -0.115 4.525 4.640 -0.000 0.000 0.252 55 D C -0.472 175.683 176.300 -0.241 0.000 1.254 55 D CA 0.169 53.984 54.000 -0.308 0.000 0.884 55 D CB -0.751 39.970 40.800 -0.132 0.000 1.034 55 D HN 0.396 8.766 8.370 -0.000 0.000 0.473 56 H N -1.390 117.643 119.070 -0.061 0.000 2.529 56 H HA -0.169 4.387 4.556 -0.000 0.000 0.319 56 H C -0.413 174.879 175.328 -0.061 0.000 1.072 56 H CA 1.194 57.192 56.048 -0.083 0.000 1.126 56 H CB -2.580 27.122 29.762 -0.100 0.000 1.474 56 H HN 0.212 8.492 8.280 -0.000 0.000 0.406 57 T N 3.377 117.945 114.554 0.025 0.000 2.729 57 T HA 0.175 4.525 4.350 -0.000 0.000 0.296 57 T C 1.189 175.919 174.700 0.050 0.000 0.928 57 T CA -0.905 61.211 62.100 0.027 0.000 1.045 57 T CB 0.841 69.718 68.868 0.015 0.000 0.902 57 T HN 0.141 8.381 8.240 -0.000 0.000 0.500 58 L N 5.667 126.910 121.223 0.033 0.000 2.737 58 L HA 0.015 4.355 4.340 -0.000 0.000 0.288 58 L C 1.358 178.268 176.870 0.067 0.000 1.185 58 L CA 0.403 55.272 54.840 0.049 0.000 1.127 58 L CB -1.954 40.104 42.059 -0.001 0.000 1.432 58 L HN 0.693 8.923 8.230 -0.000 0.000 0.449 59 F N 4.337 124.273 119.950 -0.023 0.000 2.052 59 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 59 F C 1.391 177.181 175.800 -0.016 0.000 1.166 59 F CA 1.611 59.600 58.000 -0.018 0.000 1.218 59 F CB 0.129 39.122 39.000 -0.012 0.000 0.943 59 F HN 0.662 8.962 8.300 -0.000 0.000 0.521 60 A N 0.153 123.020 122.820 0.079 0.000 2.351 60 A HA -0.020 4.300 4.320 -0.000 0.000 0.603 60 A C 0.345 177.868 177.584 -0.101 0.000 0.487 60 A CA 0.269 52.280 52.037 -0.043 0.000 0.336 60 A CB -1.868 17.029 19.000 -0.171 0.000 3.458 60 A HN 0.543 8.693 8.150 -0.000 0.000 0.488 61 K N 1.677 122.244 120.400 0.278 0.000 3.065 61 K HA 0.672 4.992 4.320 -0.000 0.000 0.355 61 K C 1.626 178.298 176.600 0.121 0.000 1.026 61 K CA 0.738 57.232 56.287 0.345 0.000 1.177 61 K CB -0.310 32.358 32.500 0.280 0.000 1.076 61 K HN 2.092 10.342 8.250 -0.000 0.000 0.456 62 A N 1.428 124.318 122.820 0.116 0.000 2.644 62 A HA -0.107 4.213 4.320 -0.000 0.000 0.230 62 A C -0.361 177.244 177.584 0.035 0.000 1.080 62 A CA 0.504 52.580 52.037 0.065 0.000 0.773 62 A CB -0.628 18.407 19.000 0.059 0.000 1.007 62 A HN 0.537 8.687 8.150 -0.000 0.000 0.512 63 D N 0.046 120.460 120.400 0.025 0.000 2.364 63 D HA 0.410 5.050 4.640 -0.000 0.000 0.236 63 D C 0.828 177.141 176.300 0.023 0.000 1.221 63 D CA 1.496 55.507 54.000 0.018 0.000 0.891 63 D CB 0.748 41.557 40.800 0.015 0.000 1.190 63 D HN 0.940 9.310 8.370 -0.000 0.000 0.449 64 G N 0.188 109.003 108.800 0.025 0.000 2.530 64 G HA2 0.142 4.102 3.960 -0.000 0.000 0.081 64 G HA3 0.142 4.102 3.960 -0.000 0.000 0.081 64 G C -1.468 173.456 174.900 0.040 0.000 1.062 64 G CA -0.636 44.481 45.100 0.029 0.000 1.108 64 G HN 0.427 8.717 8.290 -0.000 0.000 0.466 65 K N -0.168 120.259 120.400 0.045 0.000 2.525 65 K HA 0.611 4.931 4.320 -0.000 0.000 0.254 65 K C -0.785 175.850 176.600 0.058 0.000 0.934 65 K CA -0.755 55.573 56.287 0.068 0.000 0.802 65 K CB 3.208 35.745 32.500 0.063 0.000 1.295 65 K HN 0.392 8.642 8.250 -0.000 0.000 0.433 66 V N 2.961 122.920 119.914 0.074 0.000 2.740 66 V HA -0.011 4.109 4.120 -0.000 0.000 0.303 66 V C 1.056 177.172 176.094 0.036 0.000 1.054 66 V CA 0.340 62.639 62.300 -0.002 0.000 1.106 66 V CB 1.095 32.895 31.823 -0.038 0.000 0.957 66 V HN 0.765 8.955 8.190 -0.000 0.000 0.486 67 K N 3.082 123.474 120.400 -0.015 0.000 2.273 67 K HA 0.305 4.625 4.320 -0.000 0.000 0.206 67 K C -0.208 176.513 176.600 0.201 0.000 1.072 67 K CA -0.033 56.299 56.287 0.076 0.000 0.953 67 K CB 0.079 32.611 32.500 0.053 0.000 1.043 67 K HN 0.365 8.615 8.250 -0.000 0.000 0.477 68 F N 1.297 121.287 119.950 0.067 0.000 2.168 68 F HA -0.211 4.316 4.527 -0.000 0.000 0.451 68 F C 0.188 176.034 175.800 0.077 0.000 1.209 68 F CA 0.533 58.576 58.000 0.071 0.000 1.469 68 F CB -0.872 38.157 39.000 0.049 0.000 2.294 68 F HN 0.251 8.551 8.300 -0.000 0.000 0.741 69 E N 0.734 121.105 120.200 0.283 0.000 3.078 69 E HA 0.769 5.119 4.350 -0.000 0.000 0.233 69 E C 0.358 177.083 176.600 0.208 0.000 0.746 69 E CA -0.228 56.292 56.400 0.199 0.000 1.490 69 E CB 1.540 31.323 29.700 0.137 0.000 1.807 69 E HN 0.309 8.669 8.360 -0.000 0.000 0.463 70 V N -0.484 119.528 119.914 0.163 0.000 3.524 70 V HA 0.049 4.169 4.120 -0.000 0.000 0.257 70 V C -1.074 175.081 176.094 0.102 0.000 1.775 70 V CA -0.001 62.396 62.300 0.161 0.000 1.072 70 V CB 0.358 32.241 31.823 0.100 0.000 0.940 70 V HN 0.315 8.505 8.190 -0.000 0.000 0.357 71 K N 1.996 122.384 120.400 -0.019 0.000 2.550 71 K HA 0.457 4.777 4.320 -0.000 0.000 0.280 71 K C 0.277 176.720 176.600 -0.262 0.000 0.987 71 K CA 1.889 58.083 56.287 -0.155 0.000 1.048 71 K CB 0.052 32.406 32.500 -0.244 0.000 0.879 71 K HN 1.083 9.333 8.250 -0.000 0.000 0.491 72 G N 3.176 111.872 108.800 -0.174 0.000 3.187 72 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.682 72 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.682 72 G C -2.859 172.032 174.900 -0.015 0.000 1.266 72 G CA -1.416 43.601 45.100 -0.138 0.000 0.902 72 G HN 0.368 8.658 8.290 -0.000 0.000 0.589 73 P HA 0.107 4.527 4.420 -0.000 0.000 0.263 73 P C 0.301 177.616 177.300 0.025 0.000 1.162 73 P CA 0.670 63.768 63.100 -0.003 0.000 0.758 73 P CB 0.350 32.041 31.700 -0.013 0.000 0.773 74 K N 2.403 122.820 120.400 0.028 0.000 3.851 74 K HA -0.273 4.047 4.320 -0.000 0.000 0.284 74 K C 0.865 177.504 176.600 0.065 0.000 1.048 74 K CA 1.066 57.378 56.287 0.041 0.000 0.862 74 K CB -1.697 30.827 32.500 0.041 0.000 1.439 74 K HN 0.964 9.214 8.250 -0.000 0.000 0.446 75 N N 0.474 119.213 118.700 0.065 0.000 2.057 75 N HA -0.366 4.374 4.740 -0.000 0.000 0.158 75 N C -1.156 174.443 175.510 0.148 0.000 0.489 75 N CA 2.243 55.345 53.050 0.088 0.000 1.377 75 N CB -0.264 38.270 38.487 0.077 0.000 1.348 75 N HN 0.548 8.928 8.380 -0.000 0.000 0.413 76 R N 0.379 120.978 120.500 0.165 0.000 1.654 76 R HA -0.101 4.239 4.340 -0.000 0.000 0.396 76 R C 0.461 176.938 176.300 0.296 0.000 1.258 76 R CA 1.114 57.351 56.100 0.229 0.000 1.036 76 R CB -1.049 29.408 30.300 0.262 0.000 3.126 76 R HN 0.663 8.933 8.270 -0.000 0.000 0.490 77 K N 2.145 122.671 120.400 0.210 0.000 1.975 77 K HA 0.023 4.343 4.320 -0.000 0.000 0.225 77 K C 0.055 176.872 176.600 0.363 0.000 1.050 77 K CA 2.021 58.446 56.287 0.230 0.000 0.992 77 K CB -0.263 32.340 32.500 0.172 0.000 0.738 77 K HN 0.492 8.742 8.250 -0.000 0.000 0.446 78 F N -1.637 118.446 119.950 0.221 0.000 2.132 78 F HA -0.152 4.375 4.527 0.000 0.000 0.497 78 F C -0.323 175.541 175.800 0.108 0.000 1.263 78 F CA 0.177 58.272 58.000 0.158 0.000 1.599 78 F CB -0.814 38.223 39.000 0.063 0.000 2.555 78 F HN 0.041 8.341 8.300 -0.000 0.000 0.725 79 I N 2.785 123.497 120.570 0.237 0.000 2.785 79 I HA 0.812 4.982 4.170 -0.000 0.000 0.302 79 I C -0.322 175.833 176.117 0.064 0.000 1.069 79 I CA -0.609 60.713 61.300 0.037 0.000 1.045 79 I CB 2.474 40.360 38.000 -0.191 0.000 1.236 79 I HN 0.566 8.776 8.210 -0.000 0.000 0.429 80 S N 4.005 119.703 115.700 -0.003 0.000 2.643 80 S HA 0.698 5.168 4.470 -0.000 0.000 0.270 80 S C -0.880 173.716 174.600 -0.006 0.000 1.166 80 S CA -0.873 57.342 58.200 0.026 0.000 0.815 80 S CB 2.062 65.292 63.200 0.049 0.000 1.139 80 S HN 0.610 8.920 8.310 -0.000 0.000 0.472 81 I N -0.705 119.875 120.570 0.016 0.000 2.517 81 I HA 0.504 4.674 4.170 -0.000 0.000 0.280 81 I C 0.079 176.212 176.117 0.027 0.000 1.061 81 I CA -0.709 60.600 61.300 0.015 0.000 1.091 81 I CB 1.135 39.141 38.000 0.011 0.000 1.205 81 I HN 0.882 9.092 8.210 -0.000 0.000 0.459 82 E N 6.056 126.273 120.200 0.028 0.000 3.638 82 E HA 0.743 5.093 4.350 -0.000 0.000 0.289 82 E C -0.225 176.392 176.600 0.028 0.000 1.464 82 E CA -0.796 55.620 56.400 0.027 0.000 1.396 82 E CB 0.769 30.485 29.700 0.027 0.000 1.303 82 E HN 0.673 9.033 8.360 -0.000 0.000 0.785 83 A N -0.291 122.544 122.820 0.024 0.000 2.443 83 A HA 0.417 4.737 4.320 -0.000 0.000 0.278 83 A C -0.589 177.007 177.584 0.020 0.000 1.252 83 A CA -0.792 51.258 52.037 0.022 0.000 0.816 83 A CB 1.176 20.188 19.000 0.019 0.000 1.369 83 A HN 0.688 8.838 8.150 -0.000 0.000 0.446 84 E N 0.000 120.210 120.200 0.016 0.000 2.725 84 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 84 E CA 0.000 56.408 56.400 0.014 0.000 0.976 84 E CB 0.000 29.707 29.700 0.011 0.000 0.812 84 E HN 0.000 8.360 8.360 -0.000 0.000 0.440