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 1uvg_1_A DATA FIRST_RESID 1 DATA SEQUENCE DSEMcKDYRV LPRIGYLcPK DLKPVcGDDG QTYNNPcMLc HENLIRQTNT DATA SEQUENCE HIRSTGKcEE SSTPGTTAAS MPPSDE 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 D HA 0.000 4.642 4.640 0.003 0.000 0.000 1 D C 0.000 176.305 176.300 0.008 0.000 0.000 1 D CA 0.000 54.004 54.000 0.007 0.000 0.000 1 D CB 0.000 40.809 40.800 0.014 0.000 0.000 2 S N 0.797 116.516 115.700 0.033 0.000 2.402 2 S HA -0.378 4.112 4.470 0.034 0.000 0.233 2 S C 2.167 176.791 174.600 0.039 0.000 1.030 2 S CA 3.846 62.083 58.200 0.063 0.000 1.003 2 S CB 0.140 63.449 63.200 0.182 0.000 0.813 2 S HN 0.518 8.857 8.310 0.049 0.000 0.477 3 E N 1.155 121.369 120.200 0.023 0.000 2.219 3 E HA -0.282 4.083 4.350 0.025 0.000 0.198 3 E C 1.321 177.946 176.600 0.042 0.000 0.998 3 E CA 2.650 59.066 56.400 0.025 0.000 0.818 3 E CB -0.465 29.244 29.700 0.014 0.000 0.741 3 E HN 0.216 8.559 8.360 0.016 0.027 0.477 4 M N -3.169 116.453 119.600 0.037 0.000 2.319 4 M HA -0.104 4.413 4.480 0.062 0.000 0.265 4 M C 2.011 178.356 176.300 0.076 0.000 1.068 4 M CA 0.988 56.321 55.300 0.054 0.000 1.118 4 M CB -0.469 32.159 32.600 0.048 0.000 1.395 4 M HN 0.180 8.313 8.290 0.025 0.172 0.435 5 c N -1.995 116.624 118.600 0.031 0.000 2.539 5 c HA -0.018 4.476 4.570 -0.127 0.000 0.268 5 c C 2.022 176.278 174.090 0.277 0.000 1.395 5 c CA 0.363 56.710 56.329 0.030 0.000 1.757 5 c CB -1.557 40.885 42.510 -0.114 0.000 1.851 5 c HN 0.134 8.207 8.230 0.017 0.167 0.545 6 K N -0.264 120.232 120.400 0.160 0.000 2.160 6 K HA -0.281 4.115 4.320 0.127 0.000 0.206 6 K C -0.095 176.591 176.600 0.143 0.000 1.047 6 K CA 2.688 59.054 56.287 0.132 0.000 0.930 6 K CB -0.088 32.457 32.500 0.075 0.000 0.720 6 K HN -0.660 7.481 8.250 0.108 0.174 0.450 7 D N -2.175 118.327 120.400 0.171 0.000 3.118 7 D HA 0.107 4.786 4.640 0.065 0.000 0.286 7 D C -1.692 174.685 176.300 0.128 0.000 1.255 7 D CA -0.344 53.719 54.000 0.105 0.000 0.748 7 D CB -0.281 40.550 40.800 0.053 0.000 1.332 7 D HN -0.756 7.705 8.370 0.194 0.025 0.575 8 Y N -0.865 119.419 120.300 -0.028 0.000 2.675 8 Y HA 0.397 4.891 4.550 -0.093 0.000 0.328 8 Y C -1.329 174.506 175.900 -0.109 0.000 1.092 8 Y CA -1.412 56.635 58.100 -0.089 0.000 1.190 8 Y CB 1.473 39.861 38.460 -0.119 0.000 1.350 8 Y HN -0.744 7.755 8.280 0.366 0.000 0.525 9 R N 0.415 120.662 120.500 -0.423 0.000 2.626 9 R HA 0.424 4.353 4.340 -0.685 0.000 0.274 9 R C -1.931 174.197 176.300 -0.286 0.000 1.031 9 R CA -0.310 55.513 56.100 -0.461 0.000 0.898 9 R CB 2.861 33.014 30.300 -0.244 0.000 1.222 9 R HN 0.017 8.196 8.270 -0.153 0.000 0.455 10 V N 1.815 121.598 119.914 -0.218 0.000 2.709 10 V HA 0.607 4.845 4.120 -0.064 -0.156 0.308 10 V C -0.925 175.153 176.094 -0.027 0.000 1.062 10 V CA -1.826 60.442 62.300 -0.053 0.000 0.901 10 V CB 1.968 33.863 31.823 0.120 0.000 1.003 10 V HN 0.194 8.220 8.190 -0.274 0.000 0.425 11 L N 5.134 126.357 121.223 0.001 0.000 2.257 11 L HA 0.655 4.991 4.340 -0.005 0.000 0.257 11 L C -1.043 175.844 176.870 0.029 0.000 1.033 11 L CA -2.623 52.218 54.840 0.003 0.000 0.835 11 L CB 2.502 44.554 42.059 -0.011 0.000 1.398 11 L HN -0.050 8.264 8.230 0.012 -0.077 0.429 12 P HA 0.074 4.519 4.420 0.041 0.000 0.223 12 P C -0.147 177.172 177.300 0.031 0.000 1.151 12 P CA 2.023 65.141 63.100 0.030 0.000 0.787 12 P CB 0.284 31.995 31.700 0.019 0.000 0.788 13 R N -3.033 117.481 120.500 0.022 0.000 2.250 13 R HA 0.134 4.488 4.340 0.023 0.000 0.194 13 R C 1.348 177.662 176.300 0.022 0.000 0.927 13 R CA 0.376 56.489 56.100 0.020 0.000 1.052 13 R CB 0.549 30.855 30.300 0.011 0.000 1.055 13 R HN 0.004 8.250 8.270 0.016 0.033 0.537 14 I N -3.177 117.405 120.570 0.020 0.000 2.494 14 I HA -0.108 4.070 4.170 0.014 0.000 0.250 14 I C 0.289 176.431 176.117 0.043 0.000 1.112 14 I CA 0.270 61.581 61.300 0.017 0.000 1.438 14 I CB 0.283 38.281 38.000 -0.004 0.000 1.111 14 I HN -0.502 7.718 8.210 0.016 0.000 0.431 15 G N -2.364 106.477 108.800 0.067 0.000 2.528 15 G HA2 -0.347 3.695 3.960 0.138 0.000 0.262 15 G HA3 -0.347 3.769 3.960 0.168 -0.056 0.262 15 G C -2.538 172.467 174.900 0.176 0.000 1.200 15 G CA -0.008 45.176 45.100 0.141 0.000 0.951 15 G HN -0.344 7.895 8.290 0.053 0.083 0.566 16 Y N 0.533 120.903 120.300 0.117 0.000 2.487 16 Y HA 0.267 4.923 4.550 0.177 0.000 0.337 16 Y C -0.482 175.448 175.900 0.049 0.000 1.076 16 Y CA -0.355 57.821 58.100 0.127 0.000 1.115 16 Y CB 2.006 40.571 38.460 0.175 0.000 1.235 16 Y HN -0.194 8.255 8.280 0.281 0.000 0.468 17 L N 2.902 124.181 121.223 0.093 0.000 2.322 17 L HA 0.237 4.636 4.340 0.098 0.000 0.281 17 L C -1.123 175.875 176.870 0.214 0.000 1.014 17 L CA -0.666 54.239 54.840 0.108 0.000 0.815 17 L CB 1.059 43.119 42.059 0.003 0.000 1.247 17 L HN 0.003 8.035 8.230 -0.330 0.000 0.421 18 c N 2.636 121.318 118.600 0.136 0.000 2.994 18 c HA 0.274 4.920 4.570 0.126 0.000 0.304 18 c C -2.184 171.937 174.090 0.050 0.000 1.273 18 c CA -2.788 53.602 56.329 0.101 0.000 1.537 18 c CB 1.909 44.454 42.510 0.059 0.000 2.001 18 c HN 0.443 8.729 8.230 0.093 0.000 0.471 19 P HA 0.174 4.608 4.420 0.024 0.000 0.273 19 P C -1.257 176.052 177.300 0.015 0.000 1.250 19 P CA -0.523 62.592 63.100 0.024 0.000 0.793 19 P CB 0.912 32.624 31.700 0.021 0.000 1.011 20 K N -2.166 118.241 120.400 0.012 0.000 2.361 20 K HA -0.061 4.263 4.320 0.006 0.000 0.196 20 K C -0.551 176.053 176.600 0.006 0.000 1.039 20 K CA 0.219 56.511 56.287 0.008 0.000 1.001 20 K CB 0.244 32.748 32.500 0.007 0.000 0.795 20 K HN 0.141 8.399 8.250 0.013 0.000 0.495 21 D N 0.990 121.395 120.400 0.008 0.000 2.401 21 D HA -0.126 4.518 4.640 0.006 0.000 0.254 21 D C -0.726 175.578 176.300 0.007 0.000 1.192 21 D CA 0.161 54.165 54.000 0.007 0.000 0.885 21 D CB 0.164 40.969 40.800 0.008 0.000 1.147 21 D HN -0.350 7.989 8.370 0.010 0.037 0.478 22 L N 2.789 124.015 121.223 0.006 0.000 2.290 22 L HA 0.113 4.457 4.340 0.005 0.000 0.284 22 L C -1.053 175.821 176.870 0.008 0.000 1.078 22 L CA -0.146 54.698 54.840 0.006 0.000 0.815 22 L CB 0.381 42.442 42.059 0.004 0.000 1.162 22 L HN 0.191 8.424 8.230 0.005 0.000 0.435 23 K N 7.142 127.549 120.400 0.012 0.000 2.652 23 K HA 0.342 4.669 4.320 0.012 0.000 0.249 23 K C -2.481 174.132 176.600 0.022 0.000 0.986 23 K CA -3.475 52.820 56.287 0.014 0.000 0.867 23 K CB 2.847 35.356 32.500 0.014 0.000 1.201 23 K HN 0.156 8.413 8.250 0.012 0.000 0.450 24 P HA 0.163 4.866 4.420 0.032 -0.264 0.271 24 P C -1.735 175.585 177.300 0.034 0.000 1.233 24 P CA -0.148 62.967 63.100 0.024 0.000 0.764 24 P CB 0.201 31.906 31.700 0.009 0.000 0.825 25 V N -2.166 117.785 119.914 0.062 0.000 2.815 25 V HA 0.359 4.644 4.120 0.052 -0.135 0.314 25 V C -1.825 174.318 176.094 0.082 0.000 1.064 25 V CA -3.497 58.849 62.300 0.077 0.000 0.952 25 V CB 2.088 33.972 31.823 0.103 0.000 1.020 25 V HN 0.594 8.834 8.190 0.083 0.000 0.439 26 c N 1.869 120.509 118.600 0.066 0.000 2.365 26 c HA 0.572 5.137 4.570 -0.008 0.000 0.351 26 c C 0.138 174.286 174.090 0.098 0.000 1.240 26 c CA -1.968 54.385 56.329 0.040 0.000 2.062 26 c CB 1.311 43.833 42.510 0.020 0.000 2.387 26 c HN 0.710 8.977 8.230 0.061 0.000 0.537 27 G N 4.900 113.746 108.800 0.076 0.000 2.348 27 G HA2 0.312 4.477 3.960 0.264 0.000 0.312 27 G HA3 0.312 4.603 3.960 0.242 -0.186 0.312 27 G C -0.410 174.543 174.900 0.088 0.000 1.126 27 G CA -1.125 44.083 45.100 0.180 0.000 0.865 27 G HN 1.011 9.191 8.290 -0.030 0.092 0.474 28 D N 3.670 124.127 120.400 0.094 0.000 2.351 28 D HA -0.163 4.513 4.640 0.059 0.000 0.216 28 D C 0.150 176.475 176.300 0.042 0.000 0.968 28 D CA 1.758 55.800 54.000 0.069 0.000 0.899 28 D CB -0.346 40.517 40.800 0.105 0.000 0.907 28 D HN -0.031 8.408 8.370 0.115 0.000 0.514 29 D N -1.637 118.786 120.400 0.038 0.000 2.325 29 D HA 0.052 4.700 4.640 0.013 0.000 0.225 29 D C 0.925 177.224 176.300 -0.002 0.000 1.096 29 D CA -0.333 53.678 54.000 0.017 0.000 0.844 29 D CB -0.906 39.909 40.800 0.024 0.000 0.925 29 D HN -0.338 7.998 8.370 0.064 0.073 0.513 30 G N -1.111 107.683 108.800 -0.009 0.000 2.136 30 G HA2 -0.434 3.509 3.960 -0.027 0.000 0.242 30 G HA3 -0.434 3.509 3.960 -0.027 0.000 0.242 30 G C -1.085 173.769 174.900 -0.076 0.000 0.989 30 G CA 0.295 45.375 45.100 -0.033 0.000 0.682 30 G HN -0.219 7.892 8.290 0.006 0.183 0.522 31 Q N -1.031 118.700 119.800 -0.115 0.000 2.351 31 Q HA 0.274 4.479 4.340 -0.225 0.000 0.273 31 Q C -1.682 174.056 176.000 -0.437 0.000 1.077 31 Q CA -1.558 54.081 55.803 -0.273 0.000 0.843 31 Q CB 3.348 31.896 28.738 -0.317 0.000 1.367 31 Q HN -0.651 7.536 8.270 -0.066 0.044 0.449 32 T N 1.531 115.762 114.554 -0.539 0.000 2.885 32 T HA 0.524 4.787 4.350 -0.326 -0.108 0.285 32 T C -0.951 173.331 174.700 -0.697 0.000 1.019 32 T CA -0.958 60.867 62.100 -0.458 0.000 1.010 32 T CB 1.706 70.451 68.868 -0.206 0.000 1.022 32 T HN 0.097 8.059 8.240 -0.465 0.000 0.466 33 Y N 3.045 123.330 120.300 -0.026 0.000 2.350 33 Y HA 0.109 4.641 4.550 -0.030 0.000 0.338 33 Y C -0.159 175.723 175.900 -0.030 0.000 0.961 33 Y CA -1.079 57.002 58.100 -0.032 0.000 1.100 33 Y CB 1.899 40.333 38.460 -0.044 0.000 1.179 33 Y HN 0.562 8.836 8.280 -0.009 0.000 0.454 34 N N 4.857 123.613 118.700 0.094 0.000 2.002 34 N HA -0.431 4.325 4.740 0.025 0.000 0.199 34 N C -0.132 175.408 175.510 0.050 0.000 1.067 34 N CA 2.409 55.487 53.050 0.046 0.000 0.870 34 N CB 0.308 38.811 38.487 0.026 0.000 1.073 34 N HN 0.471 8.904 8.380 0.088 0.000 0.432 35 N N -1.093 117.629 118.700 0.037 0.000 2.530 35 N HA 0.135 4.986 4.740 0.017 -0.101 0.277 35 N C -0.782 174.737 175.510 0.016 0.000 1.168 35 N CA -2.042 51.018 53.050 0.016 0.000 0.979 35 N CB 1.042 39.524 38.487 -0.008 0.000 1.141 35 N HN -0.657 7.742 8.380 0.033 0.000 0.459 36 P HA -0.142 4.285 4.420 0.013 0.000 0.214 36 P C 1.340 178.601 177.300 -0.064 0.000 1.162 36 P CA 2.299 65.395 63.100 -0.007 0.000 0.879 36 P CB 0.434 32.136 31.700 0.004 0.000 0.786 37 c N -0.910 117.658 118.600 -0.054 0.000 2.422 37 c HA -0.299 4.222 4.570 -0.080 0.000 0.279 37 c C 1.803 175.750 174.090 -0.239 0.000 1.305 37 c CA 2.346 58.624 56.329 -0.085 0.000 1.757 37 c CB -2.183 40.340 42.510 0.021 0.000 1.962 37 c HN 0.070 8.407 8.230 -0.023 -0.121 0.499 38 M N -1.030 118.460 119.600 -0.183 0.000 2.446 38 M HA -0.347 3.949 4.480 -0.306 0.000 0.263 38 M C 1.860 177.968 176.300 -0.320 0.000 1.066 38 M CA 3.259 58.426 55.300 -0.222 0.000 1.087 38 M CB -0.403 32.145 32.600 -0.087 0.000 1.406 38 M HN -0.038 8.416 8.290 -0.103 -0.226 0.459 39 L N -0.064 120.914 121.223 -0.408 0.000 2.005 39 L HA -0.340 2.946 4.340 -1.756 0.000 0.207 39 L C 1.529 177.948 176.870 -0.753 0.000 1.072 39 L CA 3.683 57.980 54.840 -0.904 0.000 0.744 39 L CB 0.003 41.717 42.059 -0.574 0.000 0.895 39 L HN -0.026 7.849 8.230 -0.266 0.195 0.433 40 c N -1.216 117.062 118.600 -0.537 0.000 2.398 40 c HA -0.411 3.916 4.570 -0.406 0.000 0.279 40 c C 1.969 175.711 174.090 -0.581 0.000 1.250 40 c CA 3.165 59.185 56.329 -0.514 0.000 1.786 40 c CB -2.522 39.695 42.510 -0.489 0.000 2.018 40 c HN -0.220 7.746 8.230 -0.440 0.000 0.494 41 H N 0.110 118.695 119.070 -0.810 0.000 2.319 41 H HA -0.395 3.794 4.556 -0.611 0.000 0.297 41 H C 1.862 176.995 175.328 -0.326 0.000 1.097 41 H CA 4.035 59.730 56.048 -0.588 0.000 1.285 41 H CB -0.164 29.317 29.762 -0.468 0.000 1.368 41 H HN -0.491 7.279 8.280 -0.651 0.119 0.495 42 E N -2.619 117.392 120.200 -0.314 0.000 2.333 42 E HA -0.272 4.012 4.350 -0.110 0.000 0.198 42 E C 2.429 178.903 176.600 -0.210 0.000 1.007 42 E CA 2.437 58.714 56.400 -0.205 0.000 0.845 42 E CB -0.698 28.914 29.700 -0.146 0.000 0.766 42 E HN -0.026 7.992 8.360 -0.418 0.091 0.507 43 N N -1.515 117.021 118.700 -0.274 0.000 2.333 43 N HA -0.182 4.464 4.740 -0.157 0.000 0.178 43 N C 1.072 176.514 175.510 -0.113 0.000 1.018 43 N CA 2.875 55.814 53.050 -0.185 0.000 0.882 43 N CB 0.469 38.836 38.487 -0.200 0.000 0.984 43 N HN 0.134 8.076 8.380 -0.360 0.222 0.434 44 L N -1.179 119.963 121.223 -0.135 0.000 2.179 44 L HA -0.161 4.200 4.340 0.035 0.000 0.208 44 L C 1.708 178.521 176.870 -0.095 0.000 1.096 44 L CA 3.139 57.949 54.840 -0.051 0.000 0.779 44 L CB -0.151 41.900 42.059 -0.013 0.000 0.922 44 L HN -0.482 7.505 8.230 -0.226 0.108 0.443 45 I N -2.131 118.341 120.570 -0.164 0.000 2.235 45 I HA -0.308 3.805 4.170 -0.095 0.000 0.241 45 I C 2.081 178.162 176.117 -0.061 0.000 1.085 45 I CA 1.747 62.979 61.300 -0.114 0.000 1.378 45 I CB -0.848 37.076 38.000 -0.127 0.000 1.076 45 I HN -0.368 7.686 8.210 -0.231 0.017 0.415 46 R N -3.194 117.271 120.500 -0.058 0.000 2.127 46 R HA -0.027 4.299 4.340 -0.024 0.000 0.217 46 R C -0.323 175.958 176.300 -0.031 0.000 1.074 46 R CA 0.303 56.383 56.100 -0.034 0.000 0.991 46 R CB 0.690 30.975 30.300 -0.026 0.000 0.895 46 R HN -0.565 7.657 8.270 -0.079 0.000 0.450 47 Q N -4.010 115.766 119.800 -0.039 0.000 2.494 47 Q HA -0.254 4.216 4.340 -0.012 -0.137 0.272 47 Q C -0.321 175.665 176.000 -0.023 0.000 1.145 47 Q CA 1.054 56.845 55.803 -0.020 0.000 0.943 47 Q CB -1.854 26.881 28.738 -0.005 0.000 1.338 47 Q HN 0.033 8.153 8.270 -0.057 0.115 0.492 48 T N -6.290 108.237 114.554 -0.045 0.000 3.054 48 T HA -0.006 4.329 4.350 -0.025 0.000 0.255 48 T C -0.212 174.435 174.700 -0.087 0.000 1.035 48 T CA -1.390 60.681 62.100 -0.047 0.000 0.941 48 T CB 0.257 69.098 68.868 -0.045 0.000 1.026 48 T HN -0.295 7.894 8.240 -0.061 0.015 0.533 49 N N -1.328 117.304 118.700 -0.113 0.000 2.756 49 N HA -0.401 4.320 4.740 -0.132 -0.060 0.248 49 N C -1.873 173.276 175.510 -0.600 0.000 1.062 49 N CA 0.726 53.660 53.050 -0.193 0.000 0.696 49 N CB -1.234 37.241 38.487 -0.021 0.000 0.946 49 N HN 0.013 8.281 8.380 -0.086 0.060 0.548 50 T N -0.194 114.090 114.554 -0.451 0.000 2.814 50 T HA -0.100 3.961 4.350 -0.481 0.000 0.297 50 T C -0.471 173.895 174.700 -0.558 0.000 0.956 50 T CA 0.374 62.197 62.100 -0.462 0.000 1.123 50 T CB 0.187 68.959 68.868 -0.161 0.000 0.902 50 T HN -0.235 7.871 8.240 -0.286 -0.037 0.528 51 H N 4.469 123.537 119.070 -0.003 0.000 2.915 51 H HA 0.475 5.001 4.556 -0.051 0.000 0.298 51 H C 0.149 175.490 175.328 0.021 0.000 1.516 51 H CA -2.016 54.023 56.048 -0.015 0.000 1.480 51 H CB 1.978 31.737 29.762 -0.005 0.000 1.847 51 H HN -0.162 8.281 8.280 -0.437 -0.426 0.806 52 I N -0.671 119.997 120.570 0.163 0.000 2.371 52 I HA 0.149 4.576 4.170 0.136 -0.176 0.290 52 I C 0.316 176.496 176.117 0.105 0.000 1.028 52 I CA 0.216 61.586 61.300 0.117 0.000 1.345 52 I CB 0.444 38.491 38.000 0.079 0.000 1.407 52 I HN 0.213 8.527 8.210 0.174 0.000 0.501 53 R N 7.698 128.253 120.500 0.093 0.000 2.080 53 R HA -0.096 4.287 4.340 0.071 0.000 0.222 53 R C -0.168 176.159 176.300 0.046 0.000 1.107 53 R CA 1.439 57.579 56.100 0.066 0.000 0.980 53 R CB 1.369 31.701 30.300 0.053 0.000 0.879 53 R HN 1.055 9.238 8.270 0.102 0.148 0.439 54 S N -5.535 110.190 115.700 0.043 0.000 2.552 54 S HA 0.196 4.682 4.470 0.027 0.000 0.272 54 S C -2.102 172.517 174.600 0.030 0.000 1.150 54 S CA -1.731 56.487 58.200 0.030 0.000 0.849 54 S CB 1.115 64.327 63.200 0.020 0.000 1.113 54 S HN -0.687 7.654 8.310 0.052 0.000 0.458 55 T N 1.518 116.086 114.554 0.024 0.000 2.926 55 T HA -0.125 4.243 4.350 0.029 0.000 0.307 55 T C 0.647 175.358 174.700 0.018 0.000 1.059 55 T CA 1.514 63.627 62.100 0.023 0.000 1.122 55 T CB 0.240 69.119 68.868 0.017 0.000 0.972 55 T HN 0.186 8.438 8.240 0.020 0.000 0.545 56 G N 3.092 111.904 108.800 0.019 0.000 2.781 56 G HA2 -0.376 3.589 3.960 0.008 0.000 0.683 56 G HA3 -0.376 3.625 3.960 0.011 -0.034 0.683 56 G C -2.451 172.454 174.900 0.008 0.000 1.390 56 G CA -0.791 44.316 45.100 0.011 0.000 0.850 56 G HN -0.042 8.262 8.290 0.023 0.000 0.557 57 K N 0.056 120.455 120.400 -0.002 0.000 2.440 57 K HA -0.330 3.978 4.320 -0.020 0.000 0.270 57 K C 0.698 177.287 176.600 -0.017 0.000 0.980 57 K CA 0.788 57.066 56.287 -0.016 0.000 0.953 57 K CB 0.834 33.321 32.500 -0.022 0.000 0.925 57 K HN 0.080 8.329 8.250 -0.002 0.000 0.497 58 c N 2.876 121.458 118.600 -0.031 0.000 2.865 58 c HA -0.173 4.388 4.570 -0.014 0.000 0.365 58 c C 1.473 175.551 174.090 -0.020 0.000 1.330 58 c CA 1.434 57.748 56.329 -0.026 0.000 2.106 58 c CB 0.116 42.601 42.510 -0.043 0.000 2.590 58 c HN -0.041 8.160 8.230 -0.049 0.000 0.754 59 E N 0.832 121.022 120.200 -0.015 0.000 2.494 59 E HA -0.187 4.156 4.350 -0.011 0.000 0.193 59 E C 1.060 177.650 176.600 -0.016 0.000 1.074 59 E CA 1.203 57.596 56.400 -0.013 0.000 0.867 59 E CB -0.189 29.506 29.700 -0.008 0.000 0.924 59 E HN 0.559 8.911 8.360 -0.014 0.000 0.502 60 E N -0.144 120.042 120.200 -0.023 0.000 2.118 60 E HA -0.347 3.990 4.350 -0.021 0.000 0.195 60 E C 0.547 177.134 176.600 -0.021 0.000 0.992 60 E CA 2.607 58.992 56.400 -0.025 0.000 0.804 60 E CB -0.282 29.398 29.700 -0.035 0.000 0.741 60 E HN 0.238 8.479 8.360 -0.027 0.103 0.458 61 S N -2.566 113.121 115.700 -0.022 0.000 2.400 61 S HA -0.242 4.216 4.470 -0.019 0.000 0.232 61 S C 1.027 175.619 174.600 -0.014 0.000 1.025 61 S CA 1.518 59.708 58.200 -0.018 0.000 0.993 61 S CB 0.042 63.232 63.200 -0.017 0.000 0.808 61 S HN -0.364 7.924 8.310 -0.024 0.008 0.478 62 S N 3.282 118.975 115.700 -0.012 0.000 2.576 62 S HA -0.099 4.366 4.470 -0.008 0.000 0.272 62 S C -0.572 174.023 174.600 -0.009 0.000 1.352 62 S CA 0.217 58.411 58.200 -0.009 0.000 1.021 62 S CB 0.864 64.059 63.200 -0.008 0.000 0.887 62 S HN -0.663 7.509 8.310 -0.013 0.131 0.542 63 T N -1.590 112.959 114.554 -0.008 0.000 2.932 63 T HA 0.017 4.362 4.350 -0.008 0.000 0.312 63 T C -0.426 174.269 174.700 -0.007 0.000 1.071 63 T CA -1.455 60.640 62.100 -0.007 0.000 1.128 63 T CB -0.213 68.651 68.868 -0.006 0.000 0.984 63 T HN -0.080 8.156 8.240 -0.007 0.000 0.549 64 P HA -0.056 4.359 4.420 -0.008 0.000 0.229 64 P C 0.107 177.403 177.300 -0.006 0.000 1.160 64 P CA 0.315 63.411 63.100 -0.008 0.000 0.777 64 P CB 0.293 31.989 31.700 -0.008 0.000 0.814 65 G N -0.921 107.876 108.800 -0.005 0.000 2.525 65 G HA2 0.097 4.055 3.960 -0.004 0.000 0.287 65 G HA3 0.097 4.055 3.960 -0.004 0.000 0.287 65 G C -1.319 173.579 174.900 -0.004 0.000 1.350 65 G CA -0.479 44.618 45.100 -0.004 0.000 1.039 65 G HN -0.463 7.776 8.290 -0.006 0.047 0.513 66 T N 0.279 114.831 114.554 -0.003 0.000 2.856 66 T HA 0.230 4.579 4.350 -0.003 0.000 0.283 66 T C 1.026 175.725 174.700 -0.002 0.000 1.008 66 T CA -0.393 61.705 62.100 -0.003 0.000 0.997 66 T CB 2.127 70.994 68.868 -0.002 0.000 0.992 66 T HN -0.208 8.031 8.240 -0.003 0.000 0.454 67 T N 4.416 118.969 114.554 -0.002 0.000 2.962 67 T HA -0.208 4.140 4.350 -0.002 0.000 0.270 67 T C 1.398 176.097 174.700 -0.002 0.000 1.088 67 T CA 2.398 64.497 62.100 -0.002 0.000 1.127 67 T CB -0.131 68.736 68.868 -0.002 0.000 0.883 67 T HN 0.380 8.618 8.240 -0.002 0.000 0.493 68 A N 1.191 124.010 122.820 -0.001 0.000 1.972 68 A HA -0.089 4.231 4.320 -0.001 0.000 0.219 68 A C 1.946 179.529 177.584 -0.001 0.000 1.169 68 A CA 2.308 54.344 52.037 -0.001 0.000 0.635 68 A CB -0.977 18.022 19.000 -0.001 0.000 0.810 68 A HN 0.142 8.257 8.150 -0.002 0.034 0.446 69 A N -1.753 121.066 122.820 -0.002 0.000 2.019 69 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 69 A C 1.216 178.799 177.584 -0.002 0.000 1.164 69 A CA 2.197 54.233 52.037 -0.002 0.000 0.644 69 A CB -0.544 18.455 19.000 -0.002 0.000 0.805 69 A HN -0.164 7.866 8.150 -0.002 0.119 0.449 70 S N -3.115 112.584 115.700 -0.002 0.000 2.423 70 S HA -0.262 4.207 4.470 -0.002 0.000 0.231 70 S C 1.282 175.881 174.600 -0.001 0.000 1.014 70 S CA 2.114 60.312 58.200 -0.002 0.000 0.965 70 S CB 0.245 63.444 63.200 -0.002 0.000 0.785 70 S HN -0.466 7.693 8.310 -0.002 0.150 0.495 71 M N 1.640 121.240 119.600 -0.001 0.000 2.110 71 M HA -0.224 4.256 4.480 -0.001 0.000 0.257 71 M C -1.775 174.525 176.300 -0.001 0.000 1.071 71 M CA 2.582 57.882 55.300 -0.001 0.000 1.096 71 M CB -1.324 31.275 32.600 -0.001 0.000 1.300 71 M HN -0.699 7.453 8.290 -0.001 0.137 0.411 72 P HA 0.254 4.673 4.420 -0.001 0.000 0.275 72 P C -2.516 174.784 177.300 -0.001 0.000 1.228 72 P CA -1.730 61.369 63.100 -0.001 0.000 0.786 72 P CB -0.610 31.089 31.700 -0.001 0.000 0.927 73 P HA 0.055 4.474 4.420 -0.001 0.000 0.274 73 P C -1.078 176.221 177.300 -0.001 0.000 1.246 73 P CA -0.402 62.697 63.100 -0.001 0.000 0.795 73 P CB 0.873 32.572 31.700 -0.001 0.000 1.006 74 S N 0.489 116.189 115.700 -0.001 0.000 2.541 74 S HA 0.155 4.624 4.470 -0.001 0.000 0.280 74 S C -0.063 174.536 174.600 -0.001 0.000 1.112 74 S CA -0.340 57.859 58.200 -0.001 0.000 0.925 74 S CB 2.845 66.044 63.200 -0.001 0.000 1.067 74 S HN -0.081 8.228 8.310 -0.001 0.000 0.479 75 D N 1.675 122.074 120.400 -0.001 0.000 2.182 75 D HA -0.183 4.456 4.640 -0.001 0.000 0.201 75 D C 0.119 176.419 176.300 -0.001 0.000 0.986 75 D CA 1.715 55.714 54.000 -0.001 0.000 0.847 75 D CB 0.790 41.589 40.800 -0.001 0.000 0.942 75 D HN 0.176 8.546 8.370 -0.001 0.000 0.467 76 E N 0.000 120.199 120.200 -0.001 0.000 2.725 76 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 76 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 76 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 76 E HN 0.000 8.342 8.360 -0.001 0.017 0.440