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 1tnq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASMTDQQAEA RAFLSEEMIA EFKAAFDMFD ADGGGDISTK ELGTVMRMLG DATA SEQUENCE QNPTKEELDA IIEEVDEDGS GTIDFEEFLV MMVRQMKEDA 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 A HA 0.000 4.321 4.320 0.002 0.000 0.244 1 A C 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.002 19.000 0.002 0.000 0.831 2 S N 2.006 117.706 115.700 0.001 0.000 2.512 2 S HA 0.245 4.716 4.470 0.001 0.000 0.291 2 S C -0.190 174.410 174.600 0.001 0.000 1.151 2 S CA -0.222 57.978 58.200 0.000 0.000 1.120 2 S CB 0.188 63.387 63.200 -0.001 0.000 1.029 2 S HN 0.116 8.426 8.310 0.000 0.000 0.485 3 M N 1.066 120.667 119.600 0.002 0.000 2.838 3 M HA 0.272 4.753 4.480 0.001 0.000 0.251 3 M C 0.843 177.144 176.300 0.002 0.000 1.393 3 M CA 1.190 56.491 55.300 0.002 0.000 1.196 3 M CB 1.687 34.289 32.600 0.003 0.000 1.276 3 M HN -0.050 8.241 8.290 0.002 0.000 0.541 4 T N 0.542 115.098 114.554 0.002 0.000 3.591 4 T HA 0.190 4.541 4.350 0.001 0.000 0.232 4 T C -0.551 174.149 174.700 0.001 0.000 1.116 4 T CA -0.865 61.236 62.100 0.002 0.000 1.063 4 T CB -0.820 68.051 68.868 0.004 0.000 1.227 4 T HN -0.174 8.068 8.240 0.003 0.000 0.685 5 D N 2.651 123.051 120.400 -0.000 0.000 2.218 5 D HA -0.351 4.290 4.640 0.001 0.000 0.204 5 D C 1.098 177.398 176.300 -0.001 0.000 0.976 5 D CA 3.113 57.113 54.000 -0.000 0.000 0.853 5 D CB -0.298 40.502 40.800 -0.001 0.000 0.939 5 D HN -0.266 8.018 8.370 -0.000 0.086 0.481 6 Q N 0.866 120.665 119.800 -0.003 0.000 1.967 6 Q HA -0.461 3.876 4.340 -0.006 0.000 0.210 6 Q C 1.751 177.744 176.000 -0.011 0.000 1.005 6 Q CA 3.186 58.985 55.803 -0.007 0.000 0.862 6 Q CB -0.246 28.487 28.738 -0.008 0.000 0.939 6 Q HN 0.336 8.569 8.270 -0.002 0.036 0.417 7 Q N -1.119 118.672 119.800 -0.015 0.000 2.250 7 Q HA -0.119 4.196 4.340 -0.041 0.000 0.200 7 Q C 2.229 178.220 176.000 -0.014 0.000 0.941 7 Q CA 2.235 58.022 55.803 -0.026 0.000 0.872 7 Q CB -0.385 28.336 28.738 -0.029 0.000 0.965 7 Q HN -0.008 8.255 8.270 -0.010 0.000 0.480 8 A N -0.161 122.657 122.820 -0.003 0.000 1.958 8 A HA -0.389 3.935 4.320 0.006 0.000 0.221 8 A C 1.778 179.369 177.584 0.013 0.000 1.178 8 A CA 3.057 55.096 52.037 0.005 0.000 0.642 8 A CB -0.843 18.160 19.000 0.005 0.000 0.816 8 A HN -0.269 7.879 8.150 -0.004 0.000 0.453 9 E N -2.865 117.344 120.200 0.015 0.000 2.072 9 E HA -0.274 4.093 4.350 0.028 0.000 0.190 9 E C 1.824 178.468 176.600 0.073 0.000 0.982 9 E CA 2.489 58.909 56.400 0.033 0.000 0.803 9 E CB -0.356 29.360 29.700 0.027 0.000 0.755 9 E HN -0.317 8.017 8.360 0.007 0.030 0.453 10 A N -0.515 122.329 122.820 0.041 0.000 2.015 10 A HA -0.242 4.129 4.320 0.085 0.000 0.219 10 A C 1.792 179.385 177.584 0.014 0.000 1.163 10 A CA 2.562 54.611 52.037 0.021 0.000 0.646 10 A CB -0.682 18.274 19.000 -0.073 0.000 0.806 10 A HN -0.651 7.413 8.150 0.012 0.093 0.448 11 R N -1.809 118.700 120.500 0.015 0.000 2.073 11 R HA -0.280 4.058 4.340 -0.003 0.000 0.229 11 R C 0.936 177.269 176.300 0.055 0.000 1.120 11 R CA 2.952 59.063 56.100 0.018 0.000 0.967 11 R CB -0.006 30.303 30.300 0.015 0.000 0.862 11 R HN -0.431 7.806 8.270 0.012 0.041 0.436 12 A N -2.421 120.442 122.820 0.072 0.000 1.968 12 A HA -0.141 4.215 4.320 0.060 0.000 0.217 12 A C 1.318 178.990 177.584 0.148 0.000 1.169 12 A CA 2.117 54.201 52.037 0.078 0.000 0.638 12 A CB -0.406 18.621 19.000 0.045 0.000 0.812 12 A HN -0.740 7.447 8.150 0.063 0.000 0.446 13 F N -1.852 118.088 119.950 -0.016 0.000 2.163 13 F HA -0.154 4.366 4.527 -0.011 0.000 0.297 13 F C -0.578 175.219 175.800 -0.005 0.000 1.094 13 F CA 0.394 58.386 58.000 -0.014 0.000 1.290 13 F CB 1.108 40.093 39.000 -0.024 0.000 1.017 13 F HN -0.861 7.559 8.300 0.236 0.022 0.483 14 L N -1.440 119.858 121.223 0.125 0.000 2.255 14 L HA 0.143 4.478 4.340 -0.008 0.000 0.289 14 L C -0.477 176.428 176.870 0.059 0.000 1.046 14 L CA -0.848 54.002 54.840 0.018 0.000 0.816 14 L CB -0.239 41.789 42.059 -0.051 0.000 1.197 14 L HN -0.746 7.559 8.230 0.126 0.000 0.427 15 S N 4.186 119.922 115.700 0.060 0.000 2.562 15 S HA -0.070 4.432 4.470 0.054 0.000 0.256 15 S C 0.811 175.435 174.600 0.041 0.000 1.248 15 S CA -0.201 58.029 58.200 0.049 0.000 0.988 15 S CB 0.782 64.008 63.200 0.042 0.000 1.035 15 S HN -0.282 8.063 8.310 0.059 0.000 0.548 16 E N 0.950 121.168 120.200 0.030 0.000 2.170 16 E HA -0.212 4.162 4.350 0.041 0.000 0.191 16 E C 2.317 178.922 176.600 0.008 0.000 0.981 16 E CA 2.907 59.322 56.400 0.025 0.000 0.830 16 E CB -0.113 29.597 29.700 0.016 0.000 0.775 16 E HN 0.535 8.911 8.360 0.026 0.000 0.470 17 E N -0.708 119.489 120.200 -0.004 0.000 2.107 17 E HA -0.171 4.162 4.350 -0.028 0.000 0.191 17 E C 2.177 178.740 176.600 -0.062 0.000 0.982 17 E CA 2.661 59.045 56.400 -0.027 0.000 0.809 17 E CB -0.411 29.275 29.700 -0.023 0.000 0.756 17 E HN 0.284 8.647 8.360 0.004 0.000 0.459 18 M N -2.394 117.173 119.600 -0.055 0.000 2.236 18 M HA -0.261 4.101 4.480 -0.197 0.000 0.266 18 M C 2.006 178.228 176.300 -0.129 0.000 1.070 18 M CA 3.091 58.320 55.300 -0.119 0.000 1.137 18 M CB 0.146 32.712 32.600 -0.057 0.000 1.378 18 M HN -0.330 7.927 8.290 -0.019 0.022 0.426 19 I N -0.493 120.092 120.570 0.025 0.000 2.394 19 I HA -0.465 3.894 4.170 0.315 0.000 0.251 19 I C 1.304 177.501 176.117 0.133 0.000 1.136 19 I CA 3.274 64.679 61.300 0.176 0.000 1.425 19 I CB -0.204 37.916 38.000 0.201 0.000 1.079 19 I HN -0.616 7.608 8.210 0.024 0.000 0.425 20 A N -1.332 121.493 122.820 0.008 0.000 1.972 20 A HA -0.320 4.010 4.320 0.017 0.000 0.219 20 A C 1.641 179.185 177.584 -0.065 0.000 1.169 20 A CA 3.395 55.424 52.037 -0.014 0.000 0.635 20 A CB -1.058 17.922 19.000 -0.033 0.000 0.810 20 A HN -0.411 7.715 8.150 -0.009 0.019 0.446 21 E N -2.117 117.945 120.200 -0.229 0.000 2.153 21 E HA -0.295 3.927 4.350 -0.214 0.000 0.194 21 E C 2.389 178.792 176.600 -0.328 0.000 0.988 21 E CA 2.596 58.775 56.400 -0.369 0.000 0.811 21 E CB -0.187 29.146 29.700 -0.612 0.000 0.746 21 E HN -0.459 7.610 8.360 -0.250 0.141 0.466 22 F N -2.548 117.430 119.950 0.046 0.000 2.619 22 F HA -0.003 4.561 4.527 0.062 0.000 0.293 22 F C 1.443 177.398 175.800 0.259 0.000 1.119 22 F CA 0.405 58.451 58.000 0.077 0.000 1.445 22 F CB -0.287 38.649 39.000 -0.107 0.000 1.119 22 F HN -0.895 7.088 8.300 -0.334 0.117 0.573 23 K N 0.468 121.073 120.400 0.341 0.000 2.044 23 K HA -0.525 3.983 4.320 0.313 0.000 0.210 23 K C 1.916 178.692 176.600 0.293 0.000 1.049 23 K CA 3.975 60.425 56.287 0.271 0.000 0.927 23 K CB -0.253 32.290 32.500 0.072 0.000 0.713 23 K HN -0.397 7.879 8.250 0.228 0.111 0.443 24 A N -2.901 120.037 122.820 0.196 0.000 1.858 24 A HA -0.177 4.219 4.320 0.127 0.000 0.216 24 A C 1.859 179.572 177.584 0.214 0.000 1.190 24 A CA 2.872 55.003 52.037 0.157 0.000 0.617 24 A CB -0.676 18.380 19.000 0.093 0.000 0.827 24 A HN -0.697 7.531 8.150 0.146 0.010 0.443 25 A N -3.304 119.677 122.820 0.269 0.000 2.209 25 A HA -0.194 4.271 4.320 0.242 0.000 0.212 25 A C 1.290 179.137 177.584 0.439 0.000 1.158 25 A CA 1.572 53.798 52.037 0.315 0.000 0.742 25 A CB -0.748 18.445 19.000 0.323 0.000 0.790 25 A HN 0.165 8.465 8.150 0.251 0.000 0.472 26 F N 0.459 120.611 119.950 0.338 0.000 2.149 26 F HA -0.259 4.556 4.527 0.480 0.000 0.294 26 F C 0.757 176.729 175.800 0.287 0.000 1.095 26 F CA 2.284 60.526 58.000 0.402 0.000 1.276 26 F CB 0.437 39.749 39.000 0.521 0.000 1.023 26 F HN -0.409 7.998 8.300 0.528 0.210 0.480 27 D N -0.553 119.868 120.400 0.034 0.000 2.144 27 D HA -0.346 4.095 4.640 -0.332 0.000 0.200 27 D C 1.980 178.261 176.300 -0.033 0.000 0.978 27 D CA 3.286 57.218 54.000 -0.113 0.000 0.833 27 D CB -0.457 40.337 40.800 -0.009 0.000 0.961 27 D HN -0.668 7.856 8.370 0.257 0.000 0.470 28 M N -0.699 118.942 119.600 0.069 0.000 2.110 28 M HA -0.436 4.063 4.480 0.033 0.000 0.257 28 M C 1.394 177.730 176.300 0.061 0.000 1.071 28 M CA 3.610 58.954 55.300 0.073 0.000 1.096 28 M CB 0.079 32.753 32.600 0.124 0.000 1.300 28 M HN -0.890 7.471 8.290 0.119 0.000 0.411 29 F N -0.910 119.016 119.950 -0.040 0.000 2.069 29 F HA -0.438 4.058 4.527 -0.052 0.000 0.298 29 F C 1.701 177.420 175.800 -0.135 0.000 1.113 29 F CA 3.662 61.614 58.000 -0.081 0.000 1.214 29 F CB 0.065 39.007 39.000 -0.096 0.000 0.978 29 F HN -0.746 7.727 8.300 0.288 0.000 0.474 30 D N -2.171 118.232 120.400 0.004 0.000 2.096 30 D HA -0.306 4.318 4.640 -0.028 0.000 0.200 30 D C 0.041 176.294 176.300 -0.079 0.000 0.980 30 D CA 2.093 56.041 54.000 -0.086 0.000 0.860 30 D CB 1.027 41.682 40.800 -0.241 0.000 1.005 30 D HN -0.559 7.781 8.370 -0.049 0.000 0.449 31 A N -4.262 118.508 122.820 -0.083 0.000 3.061 31 A HA -0.274 4.015 4.320 -0.052 0.000 0.244 31 A C -1.381 176.172 177.584 -0.052 0.000 1.357 31 A CA 0.819 52.819 52.037 -0.061 0.000 0.889 31 A CB -1.593 17.369 19.000 -0.064 0.000 1.092 31 A HN -0.308 7.777 8.150 -0.108 0.000 0.694 32 D N -1.792 118.574 120.400 -0.055 0.000 2.819 32 D HA 0.088 4.709 4.640 -0.031 0.000 0.326 32 D C 0.399 176.679 176.300 -0.034 0.000 1.408 32 D CA -0.875 53.102 54.000 -0.038 0.000 0.811 32 D CB 0.081 40.861 40.800 -0.032 0.000 1.148 32 D HN -0.528 7.899 8.370 -0.076 -0.103 0.457 33 G N -0.726 108.052 108.800 -0.037 0.000 2.397 33 G HA2 -0.233 3.716 3.960 -0.018 0.000 0.211 33 G HA3 -0.233 3.718 3.960 -0.015 0.000 0.211 33 G C -0.088 174.793 174.900 -0.032 0.000 1.077 33 G CA -0.260 44.825 45.100 -0.025 0.000 0.649 33 G HN 0.033 8.298 8.290 -0.042 0.000 0.511 34 G N 0.216 108.979 108.800 -0.061 0.000 3.043 34 G HA2 -0.225 3.643 3.960 -0.255 0.000 0.239 34 G HA3 -0.225 3.698 3.960 -0.062 0.000 0.239 34 G C -0.997 173.912 174.900 0.015 0.000 1.042 34 G CA -0.299 44.742 45.100 -0.098 0.000 1.189 34 G HN -0.388 7.919 8.290 -0.061 -0.054 0.578 35 G N 0.174 108.994 108.800 0.033 0.000 2.448 35 G HA2 0.259 4.327 3.960 0.181 0.000 0.205 35 G HA3 0.259 4.271 3.960 0.086 0.000 0.205 35 G C -2.195 172.829 174.900 0.206 0.000 1.409 35 G CA 0.774 45.954 45.100 0.134 0.000 0.562 35 G HN -0.228 8.237 8.290 -0.043 -0.201 1.078 36 D N -1.224 119.247 120.400 0.119 0.000 2.836 36 D HA 0.236 5.030 4.640 0.256 0.000 0.215 36 D C -1.353 174.979 176.300 0.053 0.000 1.255 36 D CA -0.743 53.342 54.000 0.141 0.000 0.822 36 D CB 1.950 42.820 40.800 0.118 0.000 1.656 36 D HN -0.755 7.640 8.370 0.042 0.000 0.511 37 I N -2.738 117.869 120.570 0.061 0.000 3.562 37 I HA 0.437 4.816 4.170 0.004 -0.206 0.285 37 I C 0.125 176.264 176.117 0.036 0.000 1.211 37 I CA -0.631 60.688 61.300 0.032 0.000 0.887 37 I CB 1.372 39.408 38.000 0.060 0.000 1.581 37 I HN -0.420 7.865 8.210 0.125 0.000 0.735 38 S N -1.348 114.372 115.700 0.035 0.000 2.929 38 S HA 0.204 4.688 4.470 0.024 0.000 0.311 38 S C 0.327 174.943 174.600 0.027 0.000 1.213 38 S CA -0.729 57.485 58.200 0.024 0.000 0.908 38 S CB 2.279 65.486 63.200 0.011 0.000 1.287 38 S HN -0.122 8.216 8.310 0.047 0.000 0.594 39 T N -1.639 112.923 114.554 0.014 0.000 2.894 39 T HA -0.036 4.327 4.350 0.021 0.000 0.258 39 T C 1.460 176.159 174.700 -0.002 0.000 1.043 39 T CA 2.232 64.338 62.100 0.011 0.000 1.141 39 T CB 0.067 68.939 68.868 0.006 0.000 0.873 39 T HN 0.187 8.433 8.240 0.010 0.000 0.449 40 K N 2.592 122.986 120.400 -0.011 0.000 1.973 40 K HA -0.303 4.001 4.320 -0.026 0.000 0.210 40 K C 2.207 178.780 176.600 -0.045 0.000 1.045 40 K CA 3.078 59.350 56.287 -0.025 0.000 0.937 40 K CB -0.058 32.429 32.500 -0.021 0.000 0.721 40 K HN -0.509 7.738 8.250 -0.005 0.000 0.438 41 E N -3.062 117.114 120.200 -0.041 0.000 2.147 41 E HA -0.403 3.900 4.350 -0.078 0.000 0.199 41 E C 2.179 178.703 176.600 -0.127 0.000 1.005 41 E CA 2.503 58.862 56.400 -0.068 0.000 0.810 41 E CB -0.324 29.351 29.700 -0.042 0.000 0.736 41 E HN -0.585 7.760 8.360 -0.024 0.000 0.460 42 L N -1.294 119.885 121.223 -0.073 0.000 2.027 42 L HA -0.136 4.006 4.340 -0.330 0.000 0.206 42 L C 1.577 178.320 176.870 -0.212 0.000 1.074 42 L CA 2.498 57.273 54.840 -0.107 0.000 0.745 42 L CB -0.765 41.395 42.059 0.167 0.000 0.898 42 L HN -0.429 7.771 8.230 -0.016 0.020 0.433 43 G N -2.792 105.945 108.800 -0.105 0.000 2.507 43 G HA2 -0.459 3.462 3.960 -0.064 0.000 0.221 43 G HA3 -0.459 3.463 3.960 -0.062 0.000 0.221 43 G C 0.992 175.814 174.900 -0.131 0.000 1.119 43 G CA 2.451 47.497 45.100 -0.089 0.000 0.751 43 G HN -0.357 7.810 8.290 -0.064 0.084 0.574 44 T N 3.777 118.230 114.554 -0.168 0.000 2.614 44 T HA -0.475 3.806 4.350 -0.114 0.000 0.263 44 T C 2.046 176.623 174.700 -0.205 0.000 1.055 44 T CA 4.521 66.524 62.100 -0.162 0.000 1.162 44 T CB -0.260 68.517 68.868 -0.152 0.000 0.863 44 T HN -0.804 7.297 8.240 -0.167 0.039 0.414 45 V N 1.746 121.448 119.914 -0.353 0.000 2.392 45 V HA -0.450 3.519 4.120 -0.253 0.000 0.249 45 V C 1.566 177.514 176.094 -0.244 0.000 1.059 45 V CA 3.509 65.578 62.300 -0.385 0.000 1.051 45 V CB -0.140 31.213 31.823 -0.783 0.000 0.658 45 V HN -0.621 7.302 8.190 -0.444 0.000 0.455 46 M N -3.007 116.457 119.600 -0.226 0.000 2.159 46 M HA -0.277 4.180 4.480 -0.038 0.000 0.263 46 M C 2.312 178.578 176.300 -0.057 0.000 1.063 46 M CA 3.284 58.532 55.300 -0.087 0.000 1.110 46 M CB -0.517 32.055 32.600 -0.047 0.000 1.374 46 M HN -0.689 7.392 8.290 -0.311 0.022 0.411 47 R N -0.772 119.684 120.500 -0.073 0.000 2.120 47 R HA -0.236 4.083 4.340 -0.035 0.000 0.234 47 R C 1.875 178.152 176.300 -0.039 0.000 1.123 47 R CA 2.504 58.575 56.100 -0.049 0.000 0.975 47 R CB -0.706 29.561 30.300 -0.054 0.000 0.866 47 R HN -0.473 7.614 8.270 -0.105 0.120 0.446 48 M N -2.191 117.380 119.600 -0.049 0.000 2.192 48 M HA -0.302 4.159 4.480 -0.031 0.000 0.259 48 M C 1.179 177.471 176.300 -0.014 0.000 1.071 48 M CA 2.331 57.611 55.300 -0.032 0.000 1.082 48 M CB -0.887 31.692 32.600 -0.035 0.000 1.373 48 M HN -0.776 7.337 8.290 -0.074 0.133 0.408 49 L N -0.070 121.148 121.223 -0.009 0.000 1.934 49 L HA -0.205 4.142 4.340 0.010 0.000 0.227 49 L C 1.133 178.003 176.870 0.000 0.000 1.084 49 L CA 1.478 56.320 54.840 0.003 0.000 0.790 49 L CB 0.089 42.153 42.059 0.008 0.000 0.896 49 L HN -0.552 7.642 8.230 -0.016 0.027 0.437 50 G N -4.809 103.989 108.800 -0.003 0.000 3.069 50 G HA2 -0.053 3.903 3.960 -0.006 0.000 0.235 50 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.235 50 G C -1.813 173.085 174.900 -0.003 0.000 3.841 50 G CA -0.353 44.745 45.100 -0.004 0.000 0.498 50 G HN -0.407 7.880 8.290 -0.005 0.000 0.354 51 Q N 1.073 120.869 119.800 -0.007 0.000 2.816 51 Q HA 0.205 4.543 4.340 -0.004 0.000 0.351 51 Q C -2.392 173.602 176.000 -0.010 0.000 0.761 51 Q CA -0.125 55.674 55.803 -0.006 0.000 0.852 51 Q CB 3.541 32.277 28.738 -0.004 0.000 1.280 51 Q HN -0.207 8.057 8.270 -0.010 0.000 0.513 52 N N -0.222 118.472 118.700 -0.009 0.000 2.640 52 N HA 0.307 5.039 4.740 -0.014 0.000 0.262 52 N C -2.192 173.312 175.510 -0.011 0.000 1.174 52 N CA -0.967 52.076 53.050 -0.011 0.000 0.791 52 N CB 0.563 39.045 38.487 -0.009 0.000 1.279 52 N HN 0.105 8.481 8.380 -0.007 0.000 0.535 53 P HA 0.621 5.178 4.420 -0.009 -0.142 0.293 53 P C -1.195 176.098 177.300 -0.013 0.000 1.304 53 P CA -0.578 62.515 63.100 -0.012 0.000 0.767 53 P CB 2.373 34.063 31.700 -0.016 0.000 1.247 54 T N -2.138 112.410 114.554 -0.011 0.000 2.864 54 T HA 0.293 4.636 4.350 -0.012 0.000 0.299 54 T C 0.457 175.151 174.700 -0.010 0.000 1.166 54 T CA -1.579 60.515 62.100 -0.010 0.000 1.007 54 T CB 1.501 70.364 68.868 -0.007 0.000 1.219 54 T HN -0.305 8.115 8.240 -0.009 -0.186 0.506 55 K N 1.962 122.357 120.400 -0.010 0.000 2.057 55 K HA -0.294 4.020 4.320 -0.011 0.000 0.206 55 K C 1.772 178.368 176.600 -0.006 0.000 1.050 55 K CA 3.673 59.954 56.287 -0.009 0.000 0.935 55 K CB -0.013 32.482 32.500 -0.009 0.000 0.715 55 K HN 0.470 8.714 8.250 -0.010 0.000 0.439 56 E N -1.715 118.482 120.200 -0.005 0.000 2.072 56 E HA -0.294 4.055 4.350 -0.002 0.000 0.191 56 E C 2.148 178.747 176.600 -0.002 0.000 0.985 56 E CA 3.398 59.796 56.400 -0.003 0.000 0.801 56 E CB -0.425 29.274 29.700 -0.002 0.000 0.750 56 E HN 0.168 8.525 8.360 -0.005 0.000 0.452 57 E N -0.614 119.585 120.200 -0.002 0.000 2.150 57 E HA -0.208 4.142 4.350 0.000 0.000 0.193 57 E C 2.315 178.915 176.600 0.001 0.000 0.985 57 E CA 2.482 58.882 56.400 -0.001 0.000 0.814 57 E CB -0.453 29.247 29.700 -0.001 0.000 0.752 57 E HN 0.115 8.473 8.360 -0.003 0.000 0.466 58 L N -1.683 119.540 121.223 -0.001 0.000 2.141 58 L HA -0.325 4.017 4.340 0.004 0.000 0.209 58 L C 1.762 178.635 176.870 0.004 0.000 1.094 58 L CA 2.794 57.635 54.840 0.001 0.000 0.763 58 L CB -0.184 41.872 42.059 -0.004 0.000 0.908 58 L HN -0.527 7.590 8.230 -0.003 0.111 0.437 59 D N -1.631 118.771 120.400 0.002 0.000 2.178 59 D HA -0.351 4.292 4.640 0.004 0.000 0.202 59 D C 1.673 177.975 176.300 0.004 0.000 0.974 59 D CA 3.412 57.414 54.000 0.003 0.000 0.841 59 D CB 0.079 40.880 40.800 0.002 0.000 0.953 59 D HN -0.614 7.734 8.370 0.000 0.023 0.478 60 A N -0.601 122.221 122.820 0.003 0.000 1.970 60 A HA -0.109 4.213 4.320 0.003 0.000 0.216 60 A C 1.976 179.563 177.584 0.005 0.000 1.170 60 A CA 2.704 54.743 52.037 0.004 0.000 0.645 60 A CB -0.494 18.508 19.000 0.003 0.000 0.816 60 A HN -0.735 7.303 8.150 0.003 0.113 0.447 61 I N -0.672 119.902 120.570 0.007 0.000 2.163 61 I HA -0.463 3.713 4.170 0.010 0.000 0.243 61 I C 1.833 177.955 176.117 0.009 0.000 1.085 61 I CA 4.232 65.538 61.300 0.011 0.000 1.347 61 I CB -0.011 37.998 38.000 0.016 0.000 1.044 61 I HN -0.645 7.479 8.210 0.007 0.090 0.408 62 I N -2.060 118.514 120.570 0.008 0.000 2.500 62 I HA -0.362 3.808 4.170 0.000 0.000 0.252 62 I C 1.640 177.758 176.117 0.002 0.000 1.142 62 I CA 2.988 64.291 61.300 0.004 0.000 1.451 62 I CB 0.026 38.030 38.000 0.006 0.000 1.093 62 I HN -0.544 7.662 8.210 0.009 0.010 0.430 63 E N 0.189 120.391 120.200 0.003 0.000 2.187 63 E HA -0.402 3.950 4.350 0.002 0.000 0.199 63 E C 1.916 178.516 176.600 0.001 0.000 1.004 63 E CA 2.936 59.337 56.400 0.002 0.000 0.813 63 E CB -0.518 29.183 29.700 0.003 0.000 0.736 63 E HN -0.385 7.906 8.360 0.004 0.071 0.468 64 E N -2.003 118.198 120.200 0.001 0.000 2.006 64 E HA -0.198 4.152 4.350 0.000 0.000 0.192 64 E C 1.828 178.426 176.600 -0.003 0.000 0.993 64 E CA 2.490 58.890 56.400 0.000 0.000 0.808 64 E CB 0.578 30.279 29.700 0.002 0.000 0.764 64 E HN -0.699 7.638 8.360 0.002 0.025 0.449 65 V N -3.060 116.851 119.914 -0.005 0.000 2.174 65 V HA -0.037 4.078 4.120 -0.009 0.000 0.259 65 V C -1.625 174.464 176.094 -0.008 0.000 1.261 65 V CA -0.149 62.145 62.300 -0.009 0.000 1.137 65 V CB -1.341 30.473 31.823 -0.015 0.000 1.290 65 V HN -0.557 7.631 8.190 -0.004 0.000 0.486 66 D N 1.283 121.681 120.400 -0.005 0.000 4.099 66 D HA 0.112 4.985 4.640 -0.001 -0.233 0.262 66 D C -0.195 176.105 176.300 0.000 0.000 1.445 66 D CA 0.574 54.573 54.000 -0.001 0.000 0.779 66 D CB 1.154 41.954 40.800 0.001 0.000 1.348 66 D HN -0.588 7.730 8.370 -0.004 0.049 0.803 67 E N 0.867 121.066 120.200 -0.001 0.000 2.303 67 E HA -0.066 4.285 4.350 0.000 0.000 0.211 67 E C -1.004 175.596 176.600 0.001 0.000 1.223 67 E CA 0.600 57.000 56.400 -0.001 0.000 1.344 67 E CB -1.020 28.679 29.700 -0.002 0.000 1.299 67 E HN 0.369 8.727 8.360 -0.003 0.000 0.441 68 D N -2.309 118.092 120.400 0.003 0.000 2.932 68 D HA -0.018 4.625 4.640 0.004 0.000 0.294 68 D C 0.875 177.178 176.300 0.006 0.000 1.119 68 D CA 0.581 54.584 54.000 0.005 0.000 0.980 68 D CB 1.585 42.389 40.800 0.006 0.000 1.361 68 D HN -0.508 7.740 8.370 0.003 0.124 0.466 69 G N -0.205 108.599 108.800 0.007 0.000 2.905 69 G HA2 -0.229 3.735 3.960 0.007 0.000 0.196 69 G HA3 -0.229 3.735 3.960 0.008 0.000 0.196 69 G C 0.607 175.513 174.900 0.010 0.000 1.044 69 G CA -0.143 44.962 45.100 0.008 0.000 0.778 69 G HN -0.112 8.182 8.290 0.007 0.000 0.474 70 S N 2.847 118.555 115.700 0.013 0.000 2.381 70 S HA -0.360 4.120 4.470 0.017 0.000 0.230 70 S C 1.909 176.519 174.600 0.016 0.000 1.052 70 S CA 2.039 60.249 58.200 0.017 0.000 1.068 70 S CB 0.199 63.413 63.200 0.023 0.000 0.918 70 S HN -0.362 8.215 8.310 0.013 -0.260 0.448 71 G N 1.414 110.223 108.800 0.014 0.000 2.317 71 G HA2 -0.342 3.880 3.960 0.010 0.000 0.227 71 G HA3 -0.342 3.625 3.960 0.012 0.000 0.227 71 G C -0.553 174.356 174.900 0.015 0.000 1.042 71 G CA 0.510 45.618 45.100 0.012 0.000 0.623 71 G HN -0.269 8.136 8.290 0.013 -0.107 0.509 72 T N -1.977 112.591 114.554 0.022 0.000 2.753 72 T HA -0.078 4.288 4.350 0.026 0.000 0.309 72 T C -1.385 173.333 174.700 0.030 0.000 1.043 72 T CA -1.490 60.628 62.100 0.030 0.000 0.964 72 T CB 1.708 70.601 68.868 0.041 0.000 1.206 72 T HN -0.641 7.494 8.240 0.023 0.119 0.528 73 I N 0.735 121.330 120.570 0.043 0.000 2.867 73 I HA 0.260 4.445 4.170 0.026 0.000 0.282 73 I C -0.830 175.361 176.117 0.124 0.000 1.437 73 I CA -1.609 59.712 61.300 0.034 0.000 0.918 73 I CB 0.916 38.890 38.000 -0.044 0.000 1.612 73 I HN -0.400 7.843 8.210 0.054 0.000 0.592 74 D N 4.087 124.576 120.400 0.149 0.000 2.371 74 D HA -0.021 4.837 4.640 0.364 0.000 0.242 74 D C 0.287 176.745 176.300 0.263 0.000 1.218 74 D CA -0.494 53.660 54.000 0.257 0.000 0.945 74 D CB 0.559 41.469 40.800 0.183 0.000 1.137 74 D HN -0.202 8.226 8.370 0.098 0.000 0.464 75 F N -0.144 119.870 119.950 0.107 0.000 2.287 75 F HA -0.392 3.795 4.527 -0.566 0.000 0.301 75 F C 0.335 176.045 175.800 -0.150 0.000 1.069 75 F CA 3.827 61.630 58.000 -0.329 0.000 1.372 75 F CB 0.787 39.431 39.000 -0.593 0.000 1.056 75 F HN 0.340 8.950 8.300 0.518 0.000 0.523 76 E N -5.793 114.423 120.200 0.026 0.000 2.320 76 E HA -0.046 4.259 4.350 -0.075 0.000 0.234 76 E C -1.505 175.071 176.600 -0.039 0.000 1.290 76 E CA 0.529 56.917 56.400 -0.019 0.000 1.545 76 E CB -2.010 27.715 29.700 0.042 0.000 1.379 76 E HN 0.206 8.594 8.360 0.129 0.049 0.437 77 E N -1.528 118.626 120.200 -0.075 0.000 2.349 77 E HA -0.059 4.260 4.350 -0.051 0.000 0.230 77 E C 0.174 176.749 176.600 -0.043 0.000 1.073 77 E CA 0.384 56.758 56.400 -0.044 0.000 1.635 77 E CB 1.214 30.914 29.700 -0.001 0.000 3.361 77 E HN -0.485 7.671 8.360 -0.145 0.118 1.066 78 F N 2.264 122.048 119.950 -0.276 0.000 2.171 78 F HA -0.230 4.133 4.527 -0.274 0.000 0.300 78 F C 0.775 176.304 175.800 -0.452 0.000 1.090 78 F CA 2.311 60.102 58.000 -0.348 0.000 1.293 78 F CB 0.321 39.105 39.000 -0.360 0.000 1.013 78 F HN -0.437 7.867 8.300 0.007 0.000 0.486 79 L N -3.298 117.620 121.223 -0.508 0.000 2.156 79 L HA -0.317 3.497 4.340 -0.876 0.000 0.208 79 L C 2.225 178.865 176.870 -0.383 0.000 1.095 79 L CA 2.967 57.433 54.840 -0.622 0.000 0.770 79 L CB -0.405 41.303 42.059 -0.585 0.000 0.914 79 L HN -0.816 7.115 8.230 -0.467 0.019 0.439 80 V N -2.607 117.165 119.914 -0.237 0.000 2.427 80 V HA -0.495 3.546 4.120 -0.131 0.000 0.248 80 V C 1.709 177.724 176.094 -0.132 0.000 1.051 80 V CA 3.404 65.618 62.300 -0.143 0.000 1.048 80 V CB -0.387 31.384 31.823 -0.086 0.000 0.666 80 V HN -0.572 7.368 8.190 -0.224 0.115 0.456 81 M N 0.487 120.013 119.600 -0.123 0.000 2.084 81 M HA -0.405 4.042 4.480 -0.055 0.000 0.259 81 M C 2.031 178.244 176.300 -0.145 0.000 1.072 81 M CA 3.328 58.578 55.300 -0.082 0.000 1.107 81 M CB -0.288 32.318 32.600 0.011 0.000 1.299 81 M HN -0.772 7.324 8.290 -0.125 0.119 0.413 82 M N -2.302 117.133 119.600 -0.276 0.000 2.202 82 M HA -0.288 4.051 4.480 -0.235 0.000 0.262 82 M C 2.876 179.014 176.300 -0.271 0.000 1.063 82 M CA 2.966 58.063 55.300 -0.339 0.000 1.097 82 M CB -0.716 31.486 32.600 -0.664 0.000 1.382 82 M HN -0.631 7.451 8.290 -0.346 0.000 0.413 83 V N -0.807 118.945 119.914 -0.270 0.000 2.427 83 V HA -0.554 3.390 4.120 -0.293 0.000 0.248 83 V C 1.542 177.590 176.094 -0.076 0.000 1.051 83 V CA 3.843 66.021 62.300 -0.204 0.000 1.048 83 V CB -0.307 31.418 31.823 -0.164 0.000 0.666 83 V HN -0.350 7.627 8.190 -0.300 0.033 0.456 84 R N -1.294 119.166 120.500 -0.068 0.000 2.094 84 R HA -0.375 3.964 4.340 -0.002 0.000 0.239 84 R C 2.378 178.672 176.300 -0.011 0.000 1.137 84 R CA 3.802 59.887 56.100 -0.025 0.000 0.943 84 R CB -0.368 29.914 30.300 -0.031 0.000 0.850 84 R HN -0.713 7.373 8.270 -0.103 0.122 0.433 85 Q N -2.901 116.880 119.800 -0.032 0.000 2.123 85 Q HA -0.259 4.078 4.340 -0.005 0.000 0.199 85 Q C 1.390 177.390 176.000 0.000 0.000 0.966 85 Q CA 2.224 58.017 55.803 -0.017 0.000 0.845 85 Q CB -0.280 28.441 28.738 -0.028 0.000 0.907 85 Q HN -0.237 7.997 8.270 -0.060 0.000 0.439 86 M N -2.490 117.100 119.600 -0.016 0.000 2.149 86 M HA -0.290 4.195 4.480 0.008 0.000 0.261 86 M C 0.369 176.748 176.300 0.132 0.000 1.064 86 M CA 2.745 58.057 55.300 0.019 0.000 1.102 86 M CB 0.575 33.105 32.600 -0.116 0.000 1.369 86 M HN -0.656 7.496 8.290 -0.059 0.103 0.408 87 K N -0.938 119.544 120.400 0.137 0.000 2.453 87 K HA -0.205 4.228 4.320 0.189 0.000 0.280 87 K C -0.313 176.332 176.600 0.075 0.000 1.045 87 K CA 0.746 57.112 56.287 0.131 0.000 1.059 87 K CB 0.388 32.937 32.500 0.082 0.000 0.901 87 K HN -0.614 7.662 8.250 0.090 0.028 0.475 88 E N 4.215 124.452 120.200 0.063 0.000 3.498 88 E HA -0.493 3.875 4.350 0.030 0.000 0.442 88 E C -0.961 175.662 176.600 0.039 0.000 1.565 88 E CA 2.574 58.996 56.400 0.036 0.000 1.284 88 E CB -0.704 29.007 29.700 0.018 0.000 1.343 88 E HN 0.593 8.996 8.360 0.072 0.000 0.403 89 D N 0.377 120.794 120.400 0.028 0.000 2.409 89 D HA 0.082 4.738 4.640 0.027 0.000 0.301 89 D C -0.960 175.351 176.300 0.019 0.000 1.095 89 D CA 0.469 54.483 54.000 0.023 0.000 0.929 89 D CB 1.941 42.751 40.800 0.017 0.000 1.623 89 D HN 0.043 8.427 8.370 0.024 0.000 0.506 90 A N 0.000 122.830 122.820 0.017 0.000 2.254 90 A HA 0.000 4.327 4.320 0.011 0.000 0.244 90 A CA 0.000 52.044 52.037 0.012 0.000 0.836 90 A CB 0.000 19.007 19.000 0.011 0.000 0.831 90 A HN 0.000 8.160 8.150 0.017 0.000 0.486