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 1hrr_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAPANAVAAD DATAIALKYN QDATKSERVA AARPGLPPEE QHCANCQFMQ DATA SEQUENCE ADAAGATDEW KGCQLFPGKL INVNGWCASW TLKAG 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 S HA 0.000 4.550 4.470 0.133 0.000 0.327 1 S C 0.000 174.605 174.600 0.009 0.000 1.055 1 S CA 0.000 58.284 58.200 0.139 0.000 1.107 1 S CB 0.000 63.232 63.200 0.053 0.000 0.593 2 A N 2.970 125.716 122.820 -0.124 0.000 2.404 2 A HA 0.229 3.772 4.320 -1.295 0.000 0.273 2 A C -1.390 175.830 177.584 -0.607 0.000 1.144 2 A CA -1.687 49.995 52.037 -0.592 0.000 0.806 2 A CB -0.371 18.453 19.000 -0.293 0.000 1.080 2 A HN 0.165 8.302 8.150 -0.023 0.000 0.509 3 P HA 0.021 4.252 4.420 -0.316 0.000 0.274 3 P C -0.558 176.514 177.300 -0.379 0.000 1.246 3 P CA -0.722 62.094 63.100 -0.474 0.000 0.795 3 P CB 0.813 32.263 31.700 -0.418 0.000 1.006 4 A N 1.166 123.847 122.820 -0.230 0.000 1.877 4 A HA -0.197 4.026 4.320 -0.162 0.000 0.216 4 A C 0.741 178.222 177.584 -0.172 0.000 1.186 4 A CA 2.421 54.358 52.037 -0.168 0.000 0.620 4 A CB -0.348 18.586 19.000 -0.110 0.000 0.822 4 A HN 0.296 8.332 8.150 -0.191 0.000 0.443 5 N N -2.177 116.420 118.700 -0.172 0.000 2.878 5 N HA -0.043 4.624 4.740 -0.121 0.000 0.282 5 N C -1.947 173.434 175.510 -0.214 0.000 1.284 5 N CA -0.993 51.966 53.050 -0.152 0.000 1.053 5 N CB -2.057 36.366 38.487 -0.107 0.000 1.382 5 N HN 0.228 8.505 8.380 -0.173 0.000 0.529 6 A N -0.049 122.596 122.820 -0.292 0.000 2.328 6 A HA 0.191 4.470 4.320 -0.317 -0.150 0.284 6 A C 0.022 177.532 177.584 -0.124 0.000 1.160 6 A CA -1.015 50.817 52.037 -0.341 0.000 0.818 6 A CB 1.390 19.990 19.000 -0.667 0.000 1.087 6 A HN -0.269 7.610 8.150 -0.266 0.110 0.504 7 V N 4.330 124.199 119.914 -0.075 0.000 2.421 7 V HA -0.172 3.849 4.120 -0.165 0.000 0.271 7 V C -0.454 175.766 176.094 0.210 0.000 1.031 7 V CA 0.421 62.632 62.300 -0.148 0.000 1.032 7 V CB -0.942 30.466 31.823 -0.690 0.000 1.009 7 V HN 0.616 8.719 8.190 0.019 0.098 0.477 8 A N 8.932 131.866 122.820 0.191 0.000 2.371 8 A HA 0.121 4.774 4.320 0.312 -0.145 0.257 8 A C 0.727 178.551 177.584 0.401 0.000 1.089 8 A CA -0.739 51.461 52.037 0.273 0.000 0.794 8 A CB 1.112 20.206 19.000 0.155 0.000 1.029 8 A HN 0.256 8.461 8.150 0.092 0.000 0.488 9 A N 2.715 125.754 122.820 0.365 0.000 1.927 9 A HA -0.354 4.211 4.320 0.408 0.000 0.220 9 A C 0.058 177.799 177.584 0.262 0.000 1.185 9 A CA 3.171 55.388 52.037 0.300 0.000 0.639 9 A CB -0.219 18.857 19.000 0.127 0.000 0.820 9 A HN 0.524 9.188 8.150 0.291 -0.339 0.451 10 D N -5.334 115.180 120.400 0.191 0.000 2.325 10 D HA -0.031 4.692 4.640 0.140 0.000 0.225 10 D C -0.798 175.587 176.300 0.142 0.000 1.096 10 D CA -0.451 53.635 54.000 0.144 0.000 0.844 10 D CB 0.039 40.900 40.800 0.103 0.000 0.925 10 D HN 0.009 8.475 8.370 0.176 0.010 0.513 11 D N -0.268 120.237 120.400 0.176 0.000 2.419 11 D HA -0.127 4.584 4.640 0.118 0.000 0.236 11 D C 1.101 177.487 176.300 0.144 0.000 1.165 11 D CA -0.055 54.036 54.000 0.153 0.000 0.882 11 D CB 1.830 42.734 40.800 0.173 0.000 1.201 11 D HN -0.504 7.808 8.370 0.230 0.196 0.443 12 A N 6.290 129.176 122.820 0.110 0.000 1.898 12 A HA -0.205 4.163 4.320 0.079 0.000 0.216 12 A C 2.017 179.648 177.584 0.078 0.000 1.181 12 A CA 3.667 55.753 52.037 0.083 0.000 0.620 12 A CB 0.078 19.113 19.000 0.058 0.000 0.819 12 A HN 0.536 8.752 8.150 0.111 0.000 0.442 13 T N 1.597 116.206 114.554 0.092 0.000 2.746 13 T HA -0.418 3.903 4.350 -0.048 0.000 0.267 13 T C 1.761 176.505 174.700 0.072 0.000 1.039 13 T CA 4.938 67.053 62.100 0.025 0.000 1.142 13 T CB -0.740 68.148 68.868 0.035 0.000 0.866 13 T HN -0.187 8.440 8.240 0.127 -0.311 0.444 14 A N 1.473 124.432 122.820 0.231 0.000 1.883 14 A HA -0.258 4.245 4.320 0.306 0.000 0.217 14 A C 2.216 179.946 177.584 0.242 0.000 1.186 14 A CA 2.798 55.013 52.037 0.296 0.000 0.624 14 A CB -1.019 18.224 19.000 0.404 0.000 0.822 14 A HN -0.110 8.206 8.150 0.251 -0.015 0.444 15 I N -0.442 120.235 120.570 0.179 0.000 2.127 15 I HA -0.607 3.658 4.170 0.157 0.000 0.241 15 I C 2.740 178.919 176.117 0.103 0.000 1.075 15 I CA 4.000 65.382 61.300 0.137 0.000 1.334 15 I CB -0.149 37.914 38.000 0.105 0.000 1.040 15 I HN 0.239 8.442 8.210 0.170 0.108 0.405 16 A N -0.295 122.562 122.820 0.062 0.000 1.948 16 A HA -0.246 4.092 4.320 0.029 0.000 0.220 16 A C 1.517 179.114 177.584 0.022 0.000 1.177 16 A CA 2.952 55.003 52.037 0.023 0.000 0.636 16 A CB -0.401 18.586 19.000 -0.021 0.000 0.815 16 A HN -0.066 8.120 8.150 0.058 0.000 0.449 17 L N -6.343 114.898 121.223 0.031 0.000 2.492 17 L HA -0.020 4.312 4.340 -0.013 0.000 0.223 17 L C -0.253 176.694 176.870 0.128 0.000 1.132 17 L CA -0.389 54.472 54.840 0.035 0.000 0.850 17 L CB 0.239 42.297 42.059 -0.001 0.000 0.966 17 L HN -0.278 7.863 8.230 0.047 0.117 0.454 18 K N -5.762 114.749 120.400 0.185 0.000 3.156 18 K HA -0.403 4.058 4.320 0.234 0.000 0.266 18 K C -0.922 175.909 176.600 0.385 0.000 0.966 18 K CA 0.550 56.993 56.287 0.260 0.000 0.719 18 K CB -3.311 29.342 32.500 0.256 0.000 1.333 18 K HN -0.285 7.865 8.250 0.159 0.195 0.468 19 Y N 0.969 121.403 120.300 0.223 0.000 2.336 19 Y HA 0.065 5.002 4.550 0.311 -0.200 0.331 19 Y C -1.104 174.949 175.900 0.254 0.000 1.211 19 Y CA 0.528 58.788 58.100 0.267 0.000 1.346 19 Y CB 1.294 39.915 38.460 0.268 0.000 1.271 19 Y HN 0.169 8.590 8.280 0.432 0.118 0.538 20 N N 4.186 122.698 118.700 -0.314 0.000 2.258 20 N HA 0.313 4.772 4.740 -0.469 0.000 0.299 20 N C -0.016 174.835 175.510 -1.098 0.000 1.047 20 N CA -1.768 50.943 53.050 -0.566 0.000 0.814 20 N CB 2.752 41.131 38.487 -0.179 0.000 1.413 20 N HN 0.422 8.696 8.380 -0.178 0.000 0.478 21 Q N 2.648 121.901 119.800 -0.911 0.000 2.096 21 Q HA -0.314 3.739 4.340 -0.478 0.000 0.204 21 Q C -0.194 175.641 176.000 -0.275 0.000 0.982 21 Q CA 3.025 58.541 55.803 -0.479 0.000 0.850 21 Q CB 0.304 28.969 28.738 -0.121 0.000 0.901 21 Q HN 0.455 8.396 8.270 -0.548 0.000 0.422 22 D N -2.388 117.889 120.400 -0.204 0.000 2.454 22 D HA 0.141 4.709 4.640 -0.120 0.000 0.225 22 D C -0.074 176.158 176.300 -0.112 0.000 1.081 22 D CA -1.974 51.948 54.000 -0.129 0.000 0.864 22 D CB 0.559 41.302 40.800 -0.094 0.000 1.040 22 D HN -0.471 8.119 8.370 -0.212 -0.348 0.517 23 A N 8.669 131.453 122.820 -0.061 0.000 2.024 23 A HA -0.252 4.028 4.320 -0.067 0.000 0.220 23 A C 1.678 179.178 177.584 -0.141 0.000 1.164 23 A CA 3.053 55.055 52.037 -0.059 0.000 0.643 23 A CB -0.180 18.857 19.000 0.062 0.000 0.806 23 A HN 0.970 8.994 8.150 -0.032 0.107 0.451 24 T N -4.957 109.537 114.554 -0.100 0.000 3.051 24 T HA -0.129 4.136 4.350 -0.143 0.000 0.269 24 T C 0.875 175.499 174.700 -0.126 0.000 1.127 24 T CA 1.997 64.028 62.100 -0.115 0.000 1.107 24 T CB -0.108 68.713 68.868 -0.078 0.000 0.898 24 T HN 0.200 8.754 8.240 -0.072 -0.358 0.517 25 K N -0.104 120.222 120.400 -0.124 0.000 2.478 25 K HA 0.211 4.465 4.320 -0.110 0.000 0.205 25 K C -1.150 175.368 176.600 -0.136 0.000 1.033 25 K CA -0.944 55.275 56.287 -0.113 0.000 1.091 25 K CB 0.143 32.595 32.500 -0.080 0.000 0.844 25 K HN -0.233 7.775 8.250 -0.119 0.170 0.507 26 S N 0.368 115.948 115.700 -0.201 0.000 2.617 26 S HA -0.111 4.269 4.470 -0.150 0.000 0.269 26 S C 1.354 175.744 174.600 -0.349 0.000 1.292 26 S CA -0.930 57.109 58.200 -0.269 0.000 1.010 26 S CB 1.046 64.000 63.200 -0.409 0.000 0.944 26 S HN -0.251 7.729 8.310 -0.221 0.197 0.536 27 E N 5.478 125.477 120.200 -0.335 0.000 2.516 27 E HA -0.110 4.097 4.350 -0.239 0.000 0.199 27 E C 0.988 177.247 176.600 -0.568 0.000 1.069 27 E CA 1.493 57.703 56.400 -0.318 0.000 0.876 27 E CB -1.199 28.424 29.700 -0.129 0.000 0.843 27 E HN 0.607 8.814 8.360 -0.255 0.000 0.530 28 R N -1.217 118.610 120.500 -1.122 0.000 2.119 28 R HA -0.362 2.936 4.340 -1.735 0.000 0.246 28 R C 1.627 177.562 176.300 -0.608 0.000 1.146 28 R CA 3.151 58.392 56.100 -1.430 0.000 0.962 28 R CB -1.004 28.072 30.300 -2.039 0.000 0.863 28 R HN -0.034 7.419 8.270 -1.221 0.084 0.442 29 V N 0.512 120.156 119.914 -0.450 0.000 2.332 29 V HA -0.395 3.579 4.120 -0.243 0.000 0.248 29 V C 1.538 177.525 176.094 -0.178 0.000 1.055 29 V CA 3.245 65.386 62.300 -0.265 0.000 1.038 29 V CB -0.353 31.337 31.823 -0.222 0.000 0.651 29 V HN -0.242 7.638 8.190 -0.493 0.015 0.450 30 A N -0.525 122.192 122.820 -0.171 0.000 1.873 30 A HA -0.217 4.059 4.320 -0.073 0.000 0.215 30 A C 1.076 178.630 177.584 -0.049 0.000 1.186 30 A CA 2.030 54.011 52.037 -0.093 0.000 0.616 30 A CB -0.243 18.710 19.000 -0.078 0.000 0.823 30 A HN -0.138 7.742 8.150 -0.233 0.131 0.442 31 A N -2.179 120.613 122.820 -0.048 0.000 1.902 31 A HA -0.201 4.177 4.320 0.097 0.000 0.217 31 A C 0.346 177.978 177.584 0.080 0.000 1.181 31 A CA 0.846 52.930 52.037 0.079 0.000 0.623 31 A CB 0.115 19.270 19.000 0.258 0.000 0.818 31 A HN -0.122 7.942 8.150 -0.143 0.000 0.443 32 A N -2.194 120.636 122.820 0.016 0.000 2.364 32 A HA -0.374 3.929 4.320 -0.029 0.000 0.288 32 A C -0.728 176.915 177.584 0.098 0.000 1.433 32 A CA 0.593 52.640 52.037 0.018 0.000 0.757 32 A CB -2.182 16.812 19.000 -0.009 0.000 1.098 32 A HN -0.129 7.870 8.150 -0.070 0.108 0.380 33 R N 0.601 121.221 120.500 0.200 0.000 2.698 33 R HA -0.072 4.390 4.340 0.204 0.000 0.266 33 R C -1.195 175.242 176.300 0.229 0.000 1.026 33 R CA -1.160 55.094 56.100 0.257 0.000 1.102 33 R CB -0.136 30.413 30.300 0.414 0.000 0.978 33 R HN -0.067 8.354 8.270 0.251 0.000 0.436 34 P HA -0.112 4.387 4.420 0.132 0.000 0.272 34 P C -0.394 177.060 177.300 0.257 0.000 1.240 34 P CA 0.279 63.478 63.100 0.165 0.000 0.791 34 P CB 0.820 32.583 31.700 0.105 0.000 0.978 35 G N -0.648 108.278 108.800 0.210 0.000 3.038 35 G HA2 -0.192 3.848 3.960 0.134 0.000 0.197 35 G HA3 -0.192 3.995 3.960 0.378 0.000 0.197 35 G C -1.313 173.729 174.900 0.237 0.000 1.925 35 G CA -0.105 45.143 45.100 0.246 0.000 1.405 35 G HN 0.096 8.472 8.290 0.144 0.000 0.524 36 L N -0.175 121.206 121.223 0.263 0.000 2.600 36 L HA 0.458 4.848 4.340 0.083 0.000 0.257 36 L C -2.844 174.022 176.870 -0.007 0.000 1.048 36 L CA -2.529 52.380 54.840 0.115 0.000 0.869 36 L CB 2.981 45.127 42.059 0.145 0.000 1.482 36 L HN -0.038 8.387 8.230 0.325 0.000 0.408 37 P HA 0.434 4.812 4.420 -0.070 0.000 0.274 37 P C -1.086 176.092 177.300 -0.204 0.000 1.231 37 P CA -1.890 61.151 63.100 -0.098 0.000 0.790 37 P CB -0.418 31.237 31.700 -0.076 0.000 0.951 38 P HA -0.242 3.954 4.420 -0.373 0.000 0.216 38 P C 1.463 178.518 177.300 -0.408 0.000 1.153 38 P CA 2.701 65.602 63.100 -0.332 0.000 0.858 38 P CB 0.020 31.543 31.700 -0.295 0.000 0.789 39 E N -2.943 117.077 120.200 -0.301 0.000 2.204 39 E HA -0.254 3.910 4.350 -0.310 0.000 0.195 39 E C 2.414 178.809 176.600 -0.341 0.000 0.990 39 E CA 2.684 58.917 56.400 -0.277 0.000 0.821 39 E CB -1.317 28.279 29.700 -0.173 0.000 0.750 39 E HN 0.585 8.805 8.360 -0.232 0.000 0.477 40 E N -2.509 117.475 120.200 -0.360 0.000 2.435 40 E HA -0.143 4.018 4.350 -0.315 0.000 0.195 40 E C -0.359 175.747 176.600 -0.824 0.000 1.029 40 E CA 0.211 56.363 56.400 -0.413 0.000 0.865 40 E CB 0.162 29.757 29.700 -0.175 0.000 0.833 40 E HN -0.313 7.732 8.360 -0.306 0.131 0.510 41 Q N -0.442 118.794 119.800 -0.940 0.000 2.296 41 Q HA -0.081 3.342 4.340 -1.528 0.000 0.263 41 Q C -0.905 174.530 176.000 -0.942 0.000 1.026 41 Q CA 0.357 55.335 55.803 -1.376 0.000 0.912 41 Q CB 0.190 28.005 28.738 -1.538 0.000 1.198 41 Q HN -0.199 7.432 8.270 -0.743 0.192 0.407 42 H N -0.904 118.093 119.070 -0.121 0.000 2.967 42 H HA 0.517 5.288 4.556 0.251 -0.065 0.318 42 H C 0.516 176.111 175.328 0.444 0.000 1.375 42 H CA -1.746 54.413 56.048 0.184 0.000 1.132 42 H CB 1.056 30.871 29.762 0.088 0.000 1.848 42 H HN -0.005 8.504 8.280 0.079 -0.181 0.524 43 C N 0.488 120.090 119.300 0.504 0.000 2.396 43 C HA -0.414 4.263 4.460 0.361 0.000 0.277 43 C C 2.245 177.393 174.990 0.262 0.000 1.231 43 C CA 4.997 64.225 59.018 0.350 0.000 1.775 43 C CB -1.917 25.979 27.740 0.260 0.000 2.036 43 C HN 0.734 9.111 8.230 0.450 0.123 0.484 44 A N 1.361 124.312 122.820 0.218 0.000 1.929 44 A HA -0.382 3.976 4.320 0.063 0.000 0.221 44 A C 0.578 178.277 177.584 0.192 0.000 1.211 44 A CA 2.877 54.995 52.037 0.135 0.000 0.657 44 A CB -0.349 18.656 19.000 0.008 0.000 0.827 44 A HN 0.578 8.745 8.150 0.195 0.100 0.462 45 N N -7.175 111.732 118.700 0.345 0.000 2.282 45 N HA 0.108 4.936 4.740 0.147 0.000 0.240 45 N C -1.595 174.023 175.510 0.180 0.000 1.182 45 N CA -1.320 51.898 53.050 0.280 0.000 0.874 45 N CB 0.139 38.840 38.487 0.357 0.000 1.126 45 N HN -0.080 8.498 8.380 0.538 0.124 0.516 46 C N 1.855 121.218 119.300 0.104 0.000 2.527 46 C HA 0.569 4.761 4.460 -0.769 -0.193 0.396 46 C C 1.198 175.997 174.990 -0.318 0.000 1.289 46 C CA 0.424 59.277 59.018 -0.275 0.000 2.047 46 C CB 1.463 29.146 27.740 -0.094 0.000 2.568 46 C HN 0.392 8.547 8.230 0.196 0.193 0.573 47 Q N 8.708 128.181 119.800 -0.546 0.000 1.998 47 Q HA -0.306 3.750 4.340 -0.591 -0.070 0.209 47 Q C 1.510 177.080 176.000 -0.717 0.000 1.002 47 Q CA 2.984 58.353 55.803 -0.724 0.000 0.858 47 Q CB 0.155 28.301 28.738 -0.988 0.000 0.932 47 Q HN 0.999 8.736 8.270 -0.719 0.102 0.416 48 F N -4.649 115.240 119.950 -0.102 0.000 2.730 48 F HA 0.207 4.707 4.527 -0.045 0.000 0.295 48 F C -0.903 174.882 175.800 -0.025 0.000 1.143 48 F CA -1.162 56.805 58.000 -0.055 0.000 1.367 48 F CB -1.088 37.881 39.000 -0.052 0.000 0.970 48 F HN 0.144 8.636 8.300 -0.337 -0.394 0.514 49 M N 2.827 122.453 119.600 0.044 0.000 2.238 49 M HA 0.029 4.696 4.480 0.096 -0.130 0.350 49 M C -1.012 175.328 176.300 0.067 0.000 1.321 49 M CA -0.182 55.158 55.300 0.067 0.000 1.097 49 M CB 0.167 32.801 32.600 0.057 0.000 1.713 49 M HN -0.220 7.842 8.290 -0.058 0.192 0.455 50 Q N 6.671 126.517 119.800 0.076 0.000 2.333 50 Q HA 0.519 4.896 4.340 0.062 0.000 0.267 50 Q C -0.834 175.201 176.000 0.057 0.000 1.012 50 Q CA -0.762 55.081 55.803 0.067 0.000 0.824 50 Q CB 3.275 32.056 28.738 0.071 0.000 1.290 50 Q HN 0.855 9.067 8.270 0.083 0.108 0.449 51 A N 4.294 127.142 122.820 0.048 0.000 2.021 51 A HA -0.247 4.104 4.320 0.051 0.000 0.216 51 A C 0.468 178.077 177.584 0.042 0.000 1.163 51 A CA 2.434 54.498 52.037 0.045 0.000 0.676 51 A CB 0.070 19.093 19.000 0.037 0.000 0.818 51 A HN 0.513 8.689 8.150 0.044 0.000 0.453 52 D N -1.228 119.196 120.400 0.039 0.000 2.378 52 D HA -0.163 4.495 4.640 0.029 0.000 0.227 52 D C 0.252 176.571 176.300 0.031 0.000 1.012 52 D CA 1.640 55.660 54.000 0.033 0.000 0.905 52 D CB -0.911 39.908 40.800 0.032 0.000 0.895 52 D HN -0.137 8.228 8.370 0.041 0.029 0.532 53 A N -1.541 121.301 122.820 0.036 0.000 2.235 53 A HA -0.118 4.220 4.320 0.030 0.000 0.208 53 A C -0.397 177.203 177.584 0.026 0.000 1.172 53 A CA -0.098 51.959 52.037 0.033 0.000 0.786 53 A CB -0.358 18.666 19.000 0.041 0.000 0.804 53 A HN -0.130 7.945 8.150 0.042 0.101 0.479 54 A N -2.295 120.540 122.820 0.024 0.000 2.592 54 A HA -0.322 4.010 4.320 0.019 0.000 0.681 54 A C 1.195 178.790 177.584 0.018 0.000 0.230 54 A CA 0.232 52.280 52.037 0.018 0.000 0.108 54 A CB -0.468 18.539 19.000 0.012 0.000 3.942 54 A HN -0.553 7.503 8.150 0.027 0.110 0.546 55 G N -1.637 107.171 108.800 0.012 0.000 2.435 55 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.245 55 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.245 55 G C -0.542 174.371 174.900 0.022 0.000 1.073 55 G CA 0.159 45.262 45.100 0.004 0.000 0.638 55 G HN 0.340 8.637 8.290 0.011 0.000 0.521 56 A N 3.367 126.215 122.820 0.047 0.000 2.591 56 A HA -0.252 4.226 4.320 0.124 -0.083 0.244 56 A C -0.242 177.398 177.584 0.094 0.000 1.031 56 A CA 0.952 53.041 52.037 0.087 0.000 0.767 56 A CB 0.205 19.251 19.000 0.076 0.000 0.942 56 A HN -0.239 7.797 8.150 0.039 0.138 0.514 57 T N 0.874 115.521 114.554 0.155 0.000 2.909 57 T HA 0.221 4.625 4.350 0.090 0.000 0.251 57 T C 0.767 175.564 174.700 0.162 0.000 1.119 57 T CA -0.615 61.573 62.100 0.146 0.000 1.009 57 T CB 2.093 71.041 68.868 0.133 0.000 2.376 57 T HN 0.078 8.359 8.240 0.244 0.106 0.526 58 D N 1.180 121.697 120.400 0.196 0.000 2.121 58 D HA -0.168 4.524 4.640 0.087 0.000 0.209 58 D C 1.955 178.316 176.300 0.101 0.000 0.981 58 D CA 3.422 57.503 54.000 0.135 0.000 0.875 58 D CB -0.599 40.283 40.800 0.136 0.000 1.016 58 D HN 0.454 8.985 8.370 0.269 0.000 0.452 59 E N -1.657 118.607 120.200 0.107 0.000 2.478 59 E HA 0.045 4.300 4.350 -0.160 0.000 0.194 59 E C -1.204 175.185 176.600 -0.353 0.000 1.045 59 E CA 0.814 57.085 56.400 -0.215 0.000 0.868 59 E CB 0.074 29.500 29.700 -0.456 0.000 0.885 59 E HN 0.109 8.664 8.360 0.325 0.000 0.505 60 W N -2.362 118.944 121.300 0.009 0.000 2.532 60 W HA 0.658 5.507 4.660 0.017 -0.179 0.321 60 W C -0.389 176.130 176.519 0.001 0.000 1.037 60 W CA -1.228 56.121 57.345 0.006 0.000 1.220 60 W CB 1.961 31.419 29.460 -0.004 0.000 1.361 60 W HN -0.725 7.690 8.180 0.363 -0.016 0.468 61 K N 1.213 121.724 120.400 0.185 0.000 2.399 61 K HA 0.367 4.753 4.320 0.109 0.000 0.260 61 K C -1.279 175.375 176.600 0.090 0.000 1.049 61 K CA -1.450 54.904 56.287 0.111 0.000 0.890 61 K CB 4.787 37.329 32.500 0.070 0.000 1.430 61 K HN 0.975 9.332 8.250 0.178 0.000 0.459 62 G N -1.630 107.212 108.800 0.071 0.000 2.320 62 G HA2 0.294 4.279 3.960 0.041 0.000 0.300 62 G HA3 0.294 4.291 3.960 0.061 0.000 0.300 62 G C -2.256 172.694 174.900 0.083 0.000 1.126 62 G CA -0.849 44.288 45.100 0.062 0.000 0.896 62 G HN 0.209 8.540 8.290 0.069 0.000 0.436 63 C N 7.115 126.476 119.300 0.101 0.000 2.394 63 C HA 0.148 4.691 4.460 0.138 0.000 0.362 63 C C 0.233 175.329 174.990 0.176 0.000 1.268 63 C CA -0.837 58.279 59.018 0.163 0.000 1.828 63 C CB -0.050 27.845 27.740 0.257 0.000 2.442 63 C HN 0.625 8.895 8.230 0.066 0.000 0.549 64 Q N 6.646 126.537 119.800 0.153 0.000 2.641 64 Q HA -0.457 4.130 4.340 0.184 -0.136 0.457 64 Q C -0.651 175.396 176.000 0.079 0.000 0.650 64 Q CA 2.726 58.615 55.803 0.144 0.000 1.012 64 Q CB -1.008 27.820 28.738 0.151 0.000 1.669 64 Q HN 0.605 8.964 8.270 0.149 0.000 1.079 65 L N -2.456 118.801 121.223 0.057 0.000 2.913 65 L HA 0.145 4.504 4.340 0.032 0.000 0.283 65 L C -0.764 176.137 176.870 0.052 0.000 1.336 65 L CA -0.695 54.158 54.840 0.023 0.000 0.815 65 L CB 0.611 42.644 42.059 -0.043 0.000 1.188 65 L HN -0.111 8.157 8.230 0.063 0.000 0.551 66 F N 3.941 123.878 119.950 -0.022 0.000 2.344 66 F HA 0.403 4.908 4.527 -0.036 0.000 0.344 66 F C -2.151 173.636 175.800 -0.022 0.000 1.140 66 F CA -4.502 53.480 58.000 -0.030 0.000 1.256 66 F CB 0.434 39.408 39.000 -0.044 0.000 1.573 66 F HN 0.303 8.748 8.300 0.242 0.000 0.547 67 P HA 0.095 4.571 4.420 0.094 0.000 0.271 67 P C 0.383 177.746 177.300 0.106 0.000 1.216 67 P CA -0.005 63.167 63.100 0.121 0.000 0.776 67 P CB 0.258 31.999 31.700 0.069 0.000 0.881 68 G N 4.460 113.290 108.800 0.050 0.000 2.779 68 G HA2 -0.479 3.486 3.960 0.007 0.000 0.230 68 G HA3 -0.479 3.494 3.960 0.021 0.000 0.230 68 G C -0.766 174.121 174.900 -0.021 0.000 1.243 68 G CA 0.709 45.819 45.100 0.016 0.000 0.769 68 G HN 0.456 8.773 8.290 0.044 0.000 0.516 69 K N 1.425 121.799 120.400 -0.043 0.000 2.107 69 K HA 0.080 4.432 4.320 -0.134 -0.113 0.251 69 K C -0.916 175.561 176.600 -0.204 0.000 1.012 69 K CA -0.403 55.782 56.287 -0.169 0.000 0.920 69 K CB 1.257 33.570 32.500 -0.312 0.000 1.033 69 K HN -0.279 7.860 8.250 0.027 0.127 0.478 70 L N -1.020 120.093 121.223 -0.184 0.000 2.385 70 L HA 0.654 5.050 4.340 -0.063 -0.094 0.273 70 L C -0.749 176.137 176.870 0.027 0.000 0.990 70 L CA -1.492 53.320 54.840 -0.047 0.000 0.821 70 L CB 3.207 45.317 42.059 0.086 0.000 1.279 70 L HN 0.581 8.604 8.230 -0.182 0.097 0.412 71 I N -1.571 118.998 120.570 -0.002 0.000 2.797 71 I HA 0.483 4.714 4.170 0.103 0.000 0.310 71 I C -1.768 174.440 176.117 0.152 0.000 0.990 71 I CA -3.574 57.768 61.300 0.070 0.000 1.228 71 I CB 1.660 39.639 38.000 -0.034 0.000 1.406 71 I HN 0.765 8.980 8.210 0.008 0.000 0.534 72 N N 2.087 120.748 118.700 -0.066 0.000 2.472 72 N HA 0.188 4.580 4.740 -0.850 -0.162 0.277 72 N C 2.286 177.668 175.510 -0.213 0.000 1.081 72 N CA -0.767 51.927 53.050 -0.593 0.000 0.973 72 N CB 1.633 39.506 38.487 -1.023 0.000 1.105 72 N HN -0.450 8.060 8.380 0.217 0.000 0.470 73 V N 4.802 124.588 119.914 -0.214 0.000 2.380 73 V HA -0.494 3.626 4.120 0.000 0.000 0.251 73 V C 1.180 177.215 176.094 -0.098 0.000 1.063 73 V CA 4.021 66.264 62.300 -0.095 0.000 1.055 73 V CB -0.874 30.880 31.823 -0.116 0.000 0.657 73 V HN 1.044 9.048 8.190 -0.309 0.000 0.455 74 N N -0.396 118.190 118.700 -0.189 0.000 2.550 74 N HA -0.197 4.371 4.740 -0.287 0.000 0.186 74 N C 0.114 175.607 175.510 -0.027 0.000 1.110 74 N CA 2.083 55.027 53.050 -0.177 0.000 0.912 74 N CB 0.139 38.503 38.487 -0.205 0.000 0.968 74 N HN -0.010 8.494 8.380 -0.269 -0.285 0.448 75 G N -2.014 106.801 108.800 0.025 0.000 2.543 75 G HA2 0.386 4.422 3.960 -0.058 0.000 0.290 75 G HA3 0.386 4.401 3.960 0.062 -0.018 0.290 75 G C -2.821 172.265 174.900 0.310 0.000 1.310 75 G CA -0.887 44.252 45.100 0.064 0.000 1.025 75 G HN 0.017 8.117 8.290 0.010 0.195 0.502 76 W N -2.232 119.112 121.300 0.074 0.000 3.213 76 W HA 0.330 5.160 4.660 0.284 0.000 0.318 76 W C -2.965 173.718 176.519 0.274 0.000 1.248 76 W CA -0.318 57.127 57.345 0.167 0.000 1.187 76 W CB 3.645 33.095 29.460 -0.017 0.000 1.403 76 W HN 0.277 8.566 8.180 0.181 0.000 0.556 77 C N -0.974 118.221 119.300 -0.176 0.000 3.236 77 C HA 0.758 5.488 4.460 0.144 -0.184 0.312 77 C C -0.096 174.101 174.990 -1.322 0.000 1.374 77 C CA -2.745 56.089 59.018 -0.306 0.000 1.455 77 C CB 4.272 32.052 27.740 0.067 0.000 1.834 77 C HN 0.182 7.973 8.230 -0.733 0.000 0.460 78 A N 0.710 123.112 122.820 -0.695 0.000 2.024 78 A HA -0.288 3.682 4.320 -0.583 0.000 0.220 78 A C 0.164 177.558 177.584 -0.317 0.000 1.164 78 A CA 2.998 54.759 52.037 -0.460 0.000 0.643 78 A CB -0.211 18.764 19.000 -0.041 0.000 0.806 78 A HN 0.690 8.707 8.150 -0.221 0.000 0.451 79 S N -3.564 111.979 115.700 -0.263 0.000 2.607 79 S HA -0.100 4.307 4.470 -0.105 0.000 0.224 79 S C -0.246 174.246 174.600 -0.179 0.000 0.969 79 S CA 1.293 59.398 58.200 -0.158 0.000 0.927 79 S CB 0.196 63.330 63.200 -0.111 0.000 0.772 79 S HN -0.720 7.394 8.310 -0.267 0.036 0.533 80 W N 3.897 124.920 121.300 -0.462 0.000 2.435 80 W HA -0.335 4.164 4.660 -0.268 0.000 0.337 80 W C -1.594 174.826 176.519 -0.166 0.000 1.300 80 W CA 2.344 59.468 57.345 -0.370 0.000 1.298 80 W CB 0.454 29.529 29.460 -0.642 0.000 1.217 80 W HN -0.046 7.662 8.180 -0.483 0.182 0.565 81 T N 10.087 123.935 114.554 -1.177 0.000 2.952 81 T HA 0.136 4.024 4.350 -0.769 0.000 0.305 81 T C -1.796 172.011 174.700 -1.489 0.000 1.064 81 T CA -0.244 61.249 62.100 -1.012 0.000 1.008 81 T CB 3.203 71.772 68.868 -0.498 0.000 1.078 81 T HN 0.072 7.456 8.240 -1.427 0.000 0.459 82 L N 5.285 125.776 121.223 -1.220 0.000 2.461 82 L HA 0.067 4.023 4.340 -0.875 -0.141 0.272 82 L C -0.033 176.548 176.870 -0.482 0.000 1.197 82 L CA -0.160 54.227 54.840 -0.754 0.000 0.836 82 L CB 1.430 43.361 42.059 -0.213 0.000 1.105 82 L HN 1.029 8.689 8.230 -0.781 0.102 0.477 83 K N 5.742 125.949 120.400 -0.321 0.000 2.320 83 K HA -0.450 3.663 4.320 -0.344 0.000 0.269 83 K C -0.404 176.086 176.600 -0.184 0.000 1.182 83 K CA 1.310 57.449 56.287 -0.245 0.000 1.190 83 K CB -1.878 30.549 32.500 -0.121 0.000 0.850 83 K HN 0.248 8.361 8.250 -0.227 0.000 0.467 84 A N 0.958 123.646 122.820 -0.221 0.000 2.734 84 A HA -0.398 3.904 4.320 -0.156 -0.076 0.296 84 A C -1.131 176.382 177.584 -0.119 0.000 1.474 84 A CA 0.527 52.476 52.037 -0.146 0.000 0.735 84 A CB -1.376 17.572 19.000 -0.087 0.000 1.062 84 A HN 0.553 8.865 8.150 -0.316 -0.352 0.463 85 G N 0.000 108.698 108.800 -0.170 0.000 5.446 85 G HA2 0.000 nan 3.960 nan 0.000 0.244 85 G HA3 0.000 3.915 3.960 -0.075 0.000 0.244 85 G CA 0.000 45.027 45.100 -0.122 0.000 0.502 85 G HN 0.000 8.076 8.290 -0.258 0.059 0.925