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 1o7b_1_T DATA FIRST_RESID 1 DATA SEQUENCE GVYHREARSG KYKLTYAEAK AVcEFEGGHL ATYKQLEAAR KIGFHVcAAG DATA SEQUENCE WMAKGRVGYP IVKPGPNcGF GKTGIIDYGI RLNRSERWDA YcYNPHAK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.526 3.960 -0.724 0.000 0.244 1 G C 0.000 174.379 174.900 -0.868 0.000 0.946 1 G CA 0.000 44.617 45.100 -0.805 0.000 0.502 2 V N 5.708 125.175 119.914 -0.745 0.000 2.498 2 V HA 0.587 4.900 4.120 0.038 -0.170 0.279 2 V C -1.119 174.932 176.094 -0.072 0.000 1.048 2 V CA -2.919 59.278 62.300 -0.173 0.000 0.967 2 V CB 1.095 32.978 31.823 0.101 0.000 0.988 2 V HN 0.105 7.880 8.190 -0.690 0.000 0.473 3 Y N 5.817 126.085 120.300 -0.054 0.000 2.634 3 Y HA 0.363 4.834 4.550 -0.132 0.000 0.340 3 Y C -2.409 173.828 175.900 0.562 0.000 1.058 3 Y CA -2.989 55.178 58.100 0.113 0.000 1.081 3 Y CB 2.061 40.531 38.460 0.018 0.000 1.295 3 Y HN 0.528 8.903 8.280 0.371 0.127 0.487 4 H N 1.692 121.124 119.070 0.604 0.000 2.457 4 H HA 0.716 5.552 4.556 0.150 -0.190 0.335 4 H C -0.972 174.419 175.328 0.105 0.000 1.115 4 H CA -1.715 54.500 56.048 0.279 0.000 1.219 4 H CB 2.065 31.956 29.762 0.215 0.000 1.471 4 H HN 0.307 9.121 8.280 0.890 0.000 0.491 5 R N 3.567 123.728 120.500 -0.565 0.000 2.739 5 R HA 0.343 4.311 4.340 -0.621 0.000 0.271 5 R C -2.267 173.845 176.300 -0.314 0.000 1.010 5 R CA -2.344 53.466 56.100 -0.483 0.000 0.897 5 R CB 4.311 34.488 30.300 -0.205 0.000 1.236 5 R HN 0.757 8.727 8.270 -0.331 0.101 0.466 6 E N -0.060 120.029 120.200 -0.185 0.000 2.803 6 E HA 0.147 4.602 4.350 0.028 -0.089 0.250 6 E C -1.019 175.587 176.600 0.009 0.000 1.102 6 E CA -1.970 54.413 56.400 -0.029 0.000 1.017 6 E CB 1.272 30.972 29.700 0.000 0.000 1.346 6 E HN 0.139 8.388 8.360 -0.184 0.000 0.532 7 A N -0.206 122.637 122.820 0.038 0.000 2.275 7 A HA -0.160 4.171 4.320 0.017 0.000 0.276 7 A C 0.887 178.472 177.584 0.002 0.000 1.232 7 A CA -0.299 51.750 52.037 0.021 0.000 0.814 7 A CB 0.885 19.901 19.000 0.025 0.000 1.145 7 A HN 0.059 8.244 8.150 0.059 0.000 0.508 8 R N -2.167 118.320 120.500 -0.021 0.000 2.154 8 R HA -0.288 4.029 4.340 -0.038 0.000 0.248 8 R C 0.460 176.758 176.300 -0.004 0.000 1.155 8 R CA 2.543 58.623 56.100 -0.033 0.000 0.979 8 R CB 0.074 30.334 30.300 -0.066 0.000 0.869 8 R HN 0.322 8.573 8.270 -0.030 0.000 0.452 9 S N -6.469 109.231 115.700 0.001 0.000 2.290 9 S HA 0.017 4.496 4.470 0.014 0.000 0.266 9 S C -0.895 173.711 174.600 0.011 0.000 0.995 9 S CA -0.236 57.969 58.200 0.009 0.000 1.482 9 S CB 1.693 64.896 63.200 0.005 0.000 1.176 9 S HN -0.513 7.766 8.310 -0.001 0.030 0.599 10 G N 1.052 109.860 108.800 0.013 0.000 2.451 10 G HA2 0.171 4.144 3.960 0.022 0.000 0.303 10 G HA3 0.171 4.141 3.960 0.016 0.000 0.303 10 G C -2.556 172.367 174.900 0.039 0.000 1.166 10 G CA -0.815 44.298 45.100 0.021 0.000 0.884 10 G HN -0.416 7.879 8.290 0.009 0.000 0.514 11 K N 0.009 120.436 120.400 0.045 0.000 2.221 11 K HA 0.030 4.404 4.320 0.089 0.000 0.243 11 K C -0.854 175.848 176.600 0.169 0.000 0.968 11 K CA -0.587 55.741 56.287 0.069 0.000 0.846 11 K CB 2.106 34.596 32.500 -0.017 0.000 1.141 11 K HN 0.035 8.305 8.250 0.033 0.000 0.434 12 Y N -0.754 119.582 120.300 0.061 0.000 2.988 12 Y HA -0.375 4.222 4.550 0.079 0.000 0.193 12 Y C -1.889 173.995 175.900 -0.026 0.000 1.388 12 Y CA 0.945 59.057 58.100 0.020 0.000 0.904 12 Y CB -2.513 35.925 38.460 -0.037 0.000 1.297 12 Y HN -0.007 8.647 8.280 0.343 -0.168 0.432 13 K N -6.316 114.179 120.400 0.158 0.000 3.171 13 K HA 0.117 4.444 4.320 0.011 0.000 0.146 13 K C -2.027 174.626 176.600 0.088 0.000 1.007 13 K CA -0.178 56.150 56.287 0.069 0.000 1.059 13 K CB 1.053 33.580 32.500 0.046 0.000 0.669 13 K HN -0.583 7.805 8.250 0.230 0.000 0.379 14 L N 1.062 122.393 121.223 0.180 0.000 2.334 14 L HA 0.545 5.045 4.340 0.049 -0.131 0.272 14 L C -0.295 176.636 176.870 0.102 0.000 1.020 14 L CA -1.411 53.516 54.840 0.145 0.000 0.812 14 L CB 3.202 45.391 42.059 0.216 0.000 1.264 14 L HN -0.226 8.240 8.230 0.263 -0.078 0.439 15 T N -0.330 114.110 114.554 -0.189 0.000 2.849 15 T HA 0.471 4.688 4.350 -0.446 -0.134 0.272 15 T C 0.721 174.779 174.700 -1.069 0.000 1.046 15 T CA -1.995 59.803 62.100 -0.502 0.000 0.983 15 T CB 1.898 70.603 68.868 -0.273 0.000 1.721 15 T HN -0.055 8.259 8.240 -0.154 -0.167 0.594 16 Y N 2.098 121.760 120.300 -1.064 0.000 2.177 16 Y HA -0.300 3.621 4.550 -1.048 0.000 0.291 16 Y C 1.209 176.892 175.900 -0.361 0.000 1.117 16 Y CA 4.062 61.667 58.100 -0.825 0.000 1.114 16 Y CB 0.524 38.652 38.460 -0.554 0.000 1.017 16 Y HN -0.421 7.518 8.280 -0.567 0.000 0.505 17 A N -2.112 120.537 122.820 -0.285 0.000 2.019 17 A HA -0.327 3.785 4.320 -0.347 0.000 0.219 17 A C 2.394 179.843 177.584 -0.225 0.000 1.164 17 A CA 2.938 54.824 52.037 -0.252 0.000 0.644 17 A CB -1.012 17.926 19.000 -0.104 0.000 0.805 17 A HN 0.352 8.422 8.150 -0.133 0.000 0.449 18 E N -1.374 118.695 120.200 -0.218 0.000 2.016 18 E HA -0.299 3.975 4.350 -0.127 0.000 0.190 18 E C 2.033 178.549 176.600 -0.139 0.000 0.985 18 E CA 2.723 59.029 56.400 -0.156 0.000 0.802 18 E CB -0.083 29.538 29.700 -0.132 0.000 0.762 18 E HN -0.410 7.773 8.360 -0.251 0.027 0.448 19 A N -0.414 122.306 122.820 -0.167 0.000 1.958 19 A HA -0.388 3.934 4.320 0.004 0.000 0.221 19 A C 1.822 179.369 177.584 -0.061 0.000 1.178 19 A CA 3.255 55.258 52.037 -0.057 0.000 0.642 19 A CB -0.717 18.304 19.000 0.034 0.000 0.816 19 A HN -0.407 7.478 8.150 -0.264 0.106 0.453 20 K N -1.747 118.552 120.400 -0.168 0.000 2.002 20 K HA -0.388 3.889 4.320 -0.072 0.000 0.209 20 K C 1.716 178.285 176.600 -0.050 0.000 1.048 20 K CA 3.521 59.723 56.287 -0.140 0.000 0.930 20 K CB -0.051 32.267 32.500 -0.303 0.000 0.714 20 K HN -0.357 7.711 8.250 -0.283 0.012 0.438 21 A N 0.293 123.073 122.820 -0.067 0.000 1.883 21 A HA -0.153 4.341 4.320 0.014 -0.166 0.217 21 A C 2.408 180.019 177.584 0.044 0.000 1.186 21 A CA 2.802 54.831 52.037 -0.013 0.000 0.624 21 A CB -0.606 18.362 19.000 -0.052 0.000 0.822 21 A HN -0.612 7.466 8.150 -0.119 0.000 0.444 22 V N -2.140 117.782 119.914 0.014 0.000 2.380 22 V HA -0.483 3.683 4.120 0.077 0.000 0.251 22 V C 2.053 178.220 176.094 0.122 0.000 1.063 22 V CA 4.024 66.362 62.300 0.064 0.000 1.055 22 V CB -0.909 30.926 31.823 0.020 0.000 0.657 22 V HN 0.267 8.439 8.190 -0.029 0.000 0.455 23 c N 0.303 118.942 118.600 0.065 0.000 2.473 23 c HA -0.259 4.313 4.570 0.003 0.000 0.279 23 c C 3.191 177.335 174.090 0.090 0.000 1.250 23 c CA 3.656 60.012 56.329 0.046 0.000 1.713 23 c CB -1.378 41.153 42.510 0.036 0.000 2.066 23 c HN -0.444 7.690 8.230 0.037 0.118 0.474 24 E N -0.443 119.825 120.200 0.113 0.000 2.267 24 E HA -0.291 4.296 4.350 0.104 -0.175 0.197 24 E C 1.845 178.532 176.600 0.144 0.000 0.998 24 E CA 2.565 59.041 56.400 0.127 0.000 0.830 24 E CB -0.176 29.606 29.700 0.136 0.000 0.751 24 E HN -0.356 8.066 8.360 0.103 0.000 0.491 25 F N -1.956 118.007 119.950 0.023 0.000 2.473 25 F HA -0.076 4.464 4.527 0.021 0.000 0.294 25 F C 0.333 176.152 175.800 0.032 0.000 1.103 25 F CA 1.724 59.737 58.000 0.021 0.000 1.442 25 F CB 1.024 40.030 39.000 0.010 0.000 1.097 25 F HN -0.374 7.934 8.300 0.276 0.157 0.547 26 E N -2.671 117.581 120.200 0.087 0.000 2.444 26 E HA 0.070 4.379 4.350 -0.067 0.000 0.191 26 E C -0.337 176.299 176.600 0.060 0.000 1.041 26 E CA -0.401 56.029 56.400 0.051 0.000 0.883 26 E CB 0.568 30.371 29.700 0.171 0.000 1.024 26 E HN -0.461 7.845 8.360 0.169 0.156 0.470 27 G N -0.617 108.192 108.800 0.016 0.000 2.546 27 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.285 27 G HA3 -0.331 3.623 3.960 -0.011 0.000 0.285 27 G C -1.527 173.401 174.900 0.046 0.000 1.105 27 G CA 0.188 45.296 45.100 0.013 0.000 1.189 27 G HN -0.470 7.735 8.290 -0.004 0.083 0.534 28 G N -1.195 107.574 108.800 -0.051 0.000 2.327 28 G HA2 0.176 4.151 3.960 -0.001 0.000 0.291 28 G HA3 0.176 4.193 3.960 -0.601 -0.417 0.291 28 G C -3.162 171.521 174.900 -0.362 0.000 1.290 28 G CA 0.025 44.956 45.100 -0.282 0.000 0.857 28 G HN -0.839 7.434 8.290 -0.027 0.000 0.520 29 H N -3.532 115.640 119.070 0.169 0.000 2.966 29 H HA 0.370 4.971 4.556 0.075 0.000 0.330 29 H C -0.433 174.967 175.328 0.119 0.000 1.292 29 H CA -2.443 53.670 56.048 0.108 0.000 1.127 29 H CB 2.575 32.390 29.762 0.088 0.000 1.863 29 H HN -0.070 8.087 8.280 -0.316 -0.067 0.543 30 L N 0.267 121.633 121.223 0.238 0.000 2.597 30 L HA -0.282 4.186 4.340 0.214 0.000 0.271 30 L C 0.540 177.565 176.870 0.257 0.000 1.157 30 L CA 0.767 55.740 54.840 0.221 0.000 0.928 30 L CB -1.580 40.589 42.059 0.183 0.000 1.216 30 L HN 0.341 8.694 8.230 0.206 0.000 0.481 31 A N 6.098 129.095 122.820 0.296 0.000 2.245 31 A HA 0.278 4.836 4.320 0.215 -0.110 0.279 31 A C -0.409 177.298 177.584 0.205 0.000 1.290 31 A CA 0.621 52.822 52.037 0.272 0.000 0.819 31 A CB 1.202 20.429 19.000 0.378 0.000 1.173 31 A HN 0.581 8.810 8.150 0.310 0.107 0.508 32 T N -5.110 109.536 114.554 0.154 0.000 2.887 32 T HA 0.277 4.739 4.350 0.186 0.000 0.292 32 T C 0.159 174.952 174.700 0.155 0.000 1.087 32 T CA -2.306 59.884 62.100 0.150 0.000 1.009 32 T CB 2.390 71.312 68.868 0.091 0.000 1.203 32 T HN -0.393 8.071 8.240 0.142 -0.139 0.518 33 Y N 3.665 123.993 120.300 0.048 0.000 2.081 33 Y HA -0.365 4.192 4.550 0.012 0.000 0.280 33 Y C 1.818 177.726 175.900 0.013 0.000 1.163 33 Y CA 4.698 62.809 58.100 0.018 0.000 1.135 33 Y CB 0.432 38.894 38.460 0.003 0.000 0.970 33 Y HN 0.444 8.896 8.280 0.287 0.000 0.498 34 K N -1.985 118.511 120.400 0.160 0.000 2.044 34 K HA -0.503 3.861 4.320 0.073 0.000 0.210 34 K C 2.461 179.071 176.600 0.018 0.000 1.049 34 K CA 3.482 59.814 56.287 0.075 0.000 0.927 34 K CB -0.486 32.063 32.500 0.081 0.000 0.713 34 K HN -0.306 8.081 8.250 0.229 0.000 0.443 35 Q N -1.875 117.952 119.800 0.045 0.000 2.124 35 Q HA -0.330 4.082 4.340 0.120 0.000 0.202 35 Q C 2.442 178.480 176.000 0.062 0.000 0.977 35 Q CA 2.901 58.766 55.803 0.103 0.000 0.850 35 Q CB -0.084 28.750 28.738 0.161 0.000 0.901 35 Q HN -0.652 7.651 8.270 0.056 0.000 0.429 36 L N -2.855 118.344 121.223 -0.041 0.000 2.131 36 L HA -0.327 3.965 4.340 -0.080 0.000 0.210 36 L C 1.812 178.594 176.870 -0.146 0.000 1.092 36 L CA 2.719 57.471 54.840 -0.148 0.000 0.759 36 L CB -0.682 41.179 42.059 -0.329 0.000 0.903 36 L HN 0.216 8.299 8.230 -0.044 0.121 0.435 37 E N -0.169 119.929 120.200 -0.171 0.000 2.017 37 E HA -0.329 3.924 4.350 -0.161 0.000 0.193 37 E C 1.909 178.484 176.600 -0.042 0.000 0.997 37 E CA 3.006 59.330 56.400 -0.127 0.000 0.804 37 E CB -0.514 29.124 29.700 -0.105 0.000 0.757 37 E HN -0.584 7.535 8.360 -0.180 0.133 0.448 38 A N -1.967 120.846 122.820 -0.011 0.000 2.032 38 A HA -0.267 4.056 4.320 0.006 0.000 0.221 38 A C 2.148 179.735 177.584 0.004 0.000 1.165 38 A CA 2.837 54.880 52.037 0.010 0.000 0.645 38 A CB -0.868 18.155 19.000 0.038 0.000 0.807 38 A HN -0.479 7.666 8.150 -0.008 0.000 0.453 39 A N -3.483 119.342 122.820 0.008 0.000 1.970 39 A HA -0.152 4.134 4.320 -0.057 0.000 0.216 39 A C 1.519 179.173 177.584 0.118 0.000 1.170 39 A CA 2.081 54.126 52.037 0.013 0.000 0.645 39 A CB -0.494 18.506 19.000 -0.001 0.000 0.816 39 A HN -0.359 7.660 8.150 0.008 0.135 0.447 40 R N -1.314 119.232 120.500 0.075 0.000 2.090 40 R HA -0.286 4.186 4.340 0.114 -0.064 0.228 40 R C 1.879 178.205 176.300 0.043 0.000 1.110 40 R CA 2.798 58.933 56.100 0.059 0.000 0.973 40 R CB 0.059 30.346 30.300 -0.022 0.000 0.869 40 R HN 0.036 8.166 8.270 0.024 0.154 0.440 41 K N -1.502 118.911 120.400 0.021 0.000 2.211 41 K HA -0.213 4.113 4.320 0.009 0.000 0.204 41 K C 1.563 178.176 176.600 0.022 0.000 1.047 41 K CA 2.626 58.921 56.287 0.014 0.000 0.935 41 K CB -0.434 32.069 32.500 0.005 0.000 0.728 41 K HN -0.253 8.004 8.250 0.012 0.000 0.452 42 I N -7.862 112.727 120.570 0.031 0.000 3.226 42 I HA 0.252 4.433 4.170 0.018 0.000 0.277 42 I C -0.089 176.064 176.117 0.060 0.000 1.243 42 I CA -0.177 61.140 61.300 0.030 0.000 1.459 42 I CB 0.458 38.461 38.000 0.005 0.000 1.093 42 I HN -0.735 7.365 8.210 0.036 0.132 0.453 43 G N -0.127 108.730 108.800 0.095 0.000 2.455 43 G HA2 -0.279 3.741 3.960 0.100 0.000 0.169 43 G HA3 -0.279 3.739 3.960 0.098 0.000 0.169 43 G C -1.346 173.686 174.900 0.220 0.000 1.074 43 G CA -0.574 44.599 45.100 0.121 0.000 0.796 43 G HN -0.594 7.573 8.290 0.094 0.180 0.489 44 F N 3.013 122.979 119.950 0.026 0.000 2.425 44 F HA 0.122 4.676 4.527 0.044 0.000 0.354 44 F C -1.656 174.180 175.800 0.061 0.000 1.162 44 F CA -2.722 55.295 58.000 0.027 0.000 1.250 44 F CB -0.398 38.586 39.000 -0.027 0.000 1.579 44 F HN -0.721 7.733 8.300 0.256 0.000 0.589 45 H N 7.606 126.592 119.070 -0.141 0.000 2.541 45 H HA 0.349 4.904 4.556 -0.224 -0.133 0.316 45 H C -1.912 173.269 175.328 -0.246 0.000 1.043 45 H CA -1.140 54.795 56.048 -0.188 0.000 1.232 45 H CB 1.657 31.380 29.762 -0.065 0.000 1.406 45 H HN -0.551 7.813 8.280 0.140 0.000 0.469 46 V N 6.313 125.881 119.914 -0.577 0.000 2.567 46 V HA 0.244 3.895 4.120 -0.780 0.000 0.298 46 V C -0.755 175.185 176.094 -0.256 0.000 1.047 46 V CA -1.546 60.403 62.300 -0.584 0.000 0.880 46 V CB 2.689 34.155 31.823 -0.595 0.000 1.009 46 V HN -0.290 7.711 8.190 -0.315 0.000 0.429 47 c N 3.631 122.095 118.600 -0.227 0.000 2.485 47 c HA -0.162 4.532 4.570 0.207 0.000 0.283 47 c C 0.002 174.042 174.090 -0.083 0.000 1.478 47 c CA 0.287 56.609 56.329 -0.012 0.000 1.741 47 c CB -2.138 40.384 42.510 0.021 0.000 1.675 47 c HN 0.945 8.950 8.230 -0.374 0.000 0.573 48 A N 0.644 123.375 122.820 -0.150 0.000 2.798 48 A HA 0.018 4.576 4.320 0.396 0.000 0.316 48 A C -0.783 176.777 177.584 -0.040 0.000 1.506 48 A CA -1.072 50.982 52.037 0.029 0.000 1.162 48 A CB -0.986 17.956 19.000 -0.095 0.000 1.138 48 A HN -0.385 7.490 8.150 -0.301 0.094 0.532 49 A N 4.946 127.692 122.820 -0.123 0.000 2.600 49 A HA -0.200 4.269 4.320 -0.140 -0.234 0.244 49 A C -0.189 177.172 177.584 -0.371 0.000 1.016 49 A CA 0.643 52.445 52.037 -0.391 0.000 0.778 49 A CB 0.391 18.562 19.000 -1.381 0.000 0.920 49 A HN -0.433 7.595 8.150 -0.203 0.000 0.513 50 G N 2.066 110.575 108.800 -0.485 0.000 2.368 50 G HA2 0.295 3.734 3.960 -0.946 0.000 0.320 50 G HA3 0.295 4.078 3.960 -0.245 0.030 0.320 50 G C -1.495 173.418 174.900 0.022 0.000 1.158 50 G CA -1.740 43.117 45.100 -0.405 0.000 0.912 50 G HN -0.201 7.938 8.290 -0.250 0.000 0.456 51 W N 6.616 127.990 121.300 0.123 0.000 2.397 51 W HA -0.235 4.555 4.660 0.216 0.000 0.327 51 W C -0.275 176.387 176.519 0.238 0.000 1.421 51 W CA 1.809 59.279 57.345 0.208 0.000 1.288 51 W CB 0.139 29.734 29.460 0.225 0.000 1.312 51 W HN -0.361 7.913 8.180 0.346 0.114 0.559 52 M N 0.424 120.311 119.600 0.479 0.000 2.779 52 M HA 0.400 5.109 4.480 0.382 0.000 0.277 52 M C -1.353 175.179 176.300 0.388 0.000 1.284 52 M CA -1.442 54.094 55.300 0.394 0.000 0.801 52 M CB 3.416 36.212 32.600 0.326 0.000 1.712 52 M HN 0.457 9.004 8.290 0.427 0.000 0.453 53 A N -1.969 121.030 122.820 0.298 0.000 6.182 53 A HA -0.411 4.026 4.320 0.195 0.000 0.285 53 A C 0.080 177.849 177.584 0.309 0.000 1.979 53 A CA 1.526 53.708 52.037 0.241 0.000 0.740 53 A CB -0.594 18.509 19.000 0.173 0.000 1.172 53 A HN 0.085 8.393 8.150 0.263 0.000 0.388 54 K N -1.181 119.324 120.400 0.175 0.000 2.366 54 K HA -0.368 4.045 4.320 0.156 0.000 0.202 54 K C 0.150 176.640 176.600 -0.184 0.000 1.045 54 K CA 2.375 58.704 56.287 0.071 0.000 0.934 54 K CB 0.209 32.708 32.500 -0.002 0.000 0.746 54 K HN 0.193 8.518 8.250 0.124 0.000 0.470 55 G N -5.665 103.193 108.800 0.097 0.000 2.925 55 G HA2 -0.201 3.643 3.960 -0.193 0.000 0.224 55 G HA3 -0.201 4.153 3.960 0.656 0.000 0.224 55 G C -1.808 173.320 174.900 0.379 0.000 1.015 55 G CA -0.691 44.536 45.100 0.211 0.000 1.026 55 G HN -0.637 7.704 8.290 0.216 0.079 0.608 56 R N 0.362 121.005 120.500 0.238 0.000 2.340 56 R HA 0.207 4.568 4.340 0.035 0.000 0.300 56 R C -2.072 174.205 176.300 -0.037 0.000 1.069 56 R CA -0.037 56.111 56.100 0.081 0.000 0.984 56 R CB 2.096 32.436 30.300 0.067 0.000 1.003 56 R HN 0.016 8.441 8.270 0.258 0.000 0.459 57 V N 2.027 121.777 119.914 -0.274 0.000 2.581 57 V HA 0.563 4.406 4.120 -0.461 0.000 0.303 57 V C -1.743 174.113 176.094 -0.398 0.000 1.041 57 V CA -2.735 59.237 62.300 -0.547 0.000 0.907 57 V CB 3.520 34.676 31.823 -1.111 0.000 0.994 57 V HN 0.171 8.229 8.190 -0.219 0.000 0.442 58 G N 2.746 111.341 108.800 -0.341 0.000 2.601 58 G HA2 0.413 4.386 3.960 -0.173 0.000 0.291 58 G HA3 0.413 4.270 3.960 -0.465 -0.176 0.291 58 G C -2.356 172.499 174.900 -0.076 0.000 1.456 58 G CA 0.414 45.347 45.100 -0.277 0.000 0.804 58 G HN -0.444 7.653 8.290 -0.321 0.000 0.499 59 Y N -4.417 115.775 120.300 -0.179 0.000 2.344 59 Y HA 0.565 5.142 4.550 0.044 0.000 0.328 59 Y C -2.220 173.650 175.900 -0.048 0.000 1.067 59 Y CA -3.817 54.230 58.100 -0.088 0.000 1.247 59 Y CB 1.602 39.969 38.460 -0.156 0.000 1.113 59 Y HN -0.044 7.592 8.280 -0.877 0.117 0.465 60 P HA 0.008 4.542 4.420 -0.083 -0.163 0.268 60 P C -1.562 175.815 177.300 0.128 0.000 1.282 60 P CA -0.108 62.971 63.100 -0.034 0.000 0.880 60 P CB -0.427 31.209 31.700 -0.106 0.000 0.971 61 I N 6.460 127.119 120.570 0.149 0.000 2.256 61 I HA 0.034 4.599 4.170 0.657 0.000 0.294 61 I C -0.148 175.969 176.117 0.001 0.000 1.127 61 I CA -2.397 59.058 61.300 0.258 0.000 1.247 61 I CB -2.111 36.034 38.000 0.243 0.000 1.460 61 I HN -0.213 8.027 8.210 0.049 0.000 0.511 62 V N 8.065 127.848 119.914 -0.218 0.000 2.725 62 V HA -0.115 3.921 4.120 -0.139 0.000 0.247 62 V C 0.011 175.840 176.094 -0.442 0.000 1.058 62 V CA 1.506 63.636 62.300 -0.284 0.000 1.080 62 V CB 0.350 32.079 31.823 -0.157 0.000 0.713 62 V HN -0.103 7.990 8.190 -0.161 0.000 0.465 63 K N 0.917 120.732 120.400 -0.975 0.000 2.347 63 K HA 0.369 4.516 4.320 -0.288 0.000 0.262 63 K C -2.129 174.323 176.600 -0.246 0.000 1.052 63 K CA -3.168 52.805 56.287 -0.524 0.000 0.946 63 K CB 1.233 33.481 32.500 -0.420 0.000 1.220 63 K HN -0.651 6.278 8.250 -2.202 0.000 0.450 64 P HA -0.077 4.361 4.420 0.029 0.000 0.269 64 P C -0.789 176.520 177.300 0.015 0.000 1.215 64 P CA 0.020 63.114 63.100 -0.010 0.000 0.780 64 P CB 0.827 32.523 31.700 -0.007 0.000 0.898 65 G N -1.300 107.525 108.800 0.041 0.000 2.338 65 G HA2 -0.025 3.961 3.960 0.044 0.000 0.295 65 G HA3 -0.025 3.947 3.960 0.020 0.000 0.295 65 G C -3.296 171.625 174.900 0.035 0.000 1.461 65 G CA -0.516 44.605 45.100 0.035 0.000 0.817 65 G HN -0.077 8.329 8.290 0.054 -0.084 0.556 66 P HA -0.000 4.418 4.420 -0.003 0.000 0.264 66 P C -0.069 177.246 177.300 0.024 0.000 1.193 66 P CA 0.835 63.941 63.100 0.010 0.000 0.763 66 P CB 0.221 31.924 31.700 0.005 0.000 0.810 67 N N -0.515 118.199 118.700 0.023 0.000 2.725 67 N HA -0.391 4.382 4.740 0.054 0.000 0.249 67 N C -0.873 174.688 175.510 0.084 0.000 1.103 67 N CA 1.320 54.399 53.050 0.049 0.000 0.707 67 N CB -0.131 38.375 38.487 0.033 0.000 1.043 67 N HN 0.397 8.778 8.380 0.001 0.000 0.553 68 c N -5.169 113.498 118.600 0.111 0.000 3.269 68 c HA 0.084 4.764 4.570 0.184 0.000 0.227 68 c C -0.995 173.239 174.090 0.239 0.000 2.518 68 c CA 1.426 57.859 56.329 0.173 0.000 1.174 68 c CB 2.657 45.259 42.510 0.154 0.000 1.363 68 c HN -0.332 7.924 8.230 0.083 0.023 0.689 69 G N 0.798 109.697 108.800 0.166 0.000 2.327 69 G HA2 -0.158 3.919 3.960 0.091 0.000 0.278 69 G HA3 -0.158 3.915 3.960 0.190 0.000 0.278 69 G C -0.604 174.395 174.900 0.165 0.000 1.145 69 G CA 0.859 46.052 45.100 0.155 0.000 1.097 69 G HN -0.107 8.228 8.290 0.124 0.029 0.430 70 F N 4.806 124.826 119.950 0.116 0.000 2.804 70 F HA -0.071 4.523 4.527 0.111 0.000 0.303 70 F C 0.907 176.750 175.800 0.072 0.000 1.154 70 F CA 0.521 58.589 58.000 0.113 0.000 1.401 70 F CB 0.375 39.469 39.000 0.158 0.000 1.106 70 F HN -0.210 8.342 8.300 0.419 0.000 0.568 71 G N -2.089 106.807 108.800 0.160 0.000 2.493 71 G HA2 -0.269 3.752 3.960 0.102 0.000 0.206 71 G HA3 -0.269 3.723 3.960 0.054 0.000 0.206 71 G C -0.450 174.506 174.900 0.093 0.000 1.109 71 G CA -0.328 44.831 45.100 0.098 0.000 0.689 71 G HN -0.304 7.971 8.290 0.149 0.105 0.516 72 K N 2.047 122.522 120.400 0.124 0.000 2.090 72 K HA 0.334 4.684 4.320 0.049 0.000 0.249 72 K C -1.077 175.553 176.600 0.050 0.000 0.995 72 K CA -0.854 55.476 56.287 0.071 0.000 0.914 72 K CB 1.168 33.705 32.500 0.061 0.000 1.057 72 K HN -0.171 8.125 8.250 0.194 0.071 0.462 73 T N -1.307 113.257 114.554 0.016 0.000 2.770 73 T HA 0.537 5.097 4.350 -0.001 -0.210 0.283 73 T C -0.318 174.371 174.700 -0.018 0.000 0.988 73 T CA -1.814 60.283 62.100 -0.006 0.000 0.957 73 T CB 1.391 70.247 68.868 -0.021 0.000 0.930 73 T HN -0.097 8.150 8.240 0.011 0.000 0.443 74 G N 4.107 112.891 108.800 -0.027 0.000 2.359 74 G HA2 -0.065 3.869 3.960 -0.044 0.000 0.314 74 G HA3 -0.065 3.868 3.960 -0.045 0.000 0.314 74 G C -2.109 172.744 174.900 -0.079 0.000 1.364 74 G CA -0.411 44.661 45.100 -0.046 0.000 0.978 74 G HN -0.497 7.783 8.290 -0.017 0.000 0.615 75 I N 1.247 121.755 120.570 -0.104 0.000 2.752 75 I HA -0.223 3.932 4.170 -0.166 -0.085 0.286 75 I C -0.787 175.210 176.117 -0.201 0.000 1.180 75 I CA 0.988 62.195 61.300 -0.154 0.000 1.404 75 I CB 0.090 37.980 38.000 -0.183 0.000 1.389 75 I HN 0.329 8.484 8.210 -0.092 0.000 0.549 76 I N 9.690 130.023 120.570 -0.395 0.000 2.241 76 I HA -0.038 3.889 4.170 -0.405 0.000 0.294 76 I C -1.331 174.399 176.117 -0.645 0.000 1.145 76 I CA -0.512 60.409 61.300 -0.632 0.000 1.261 76 I CB -1.513 35.789 38.000 -1.163 0.000 1.475 76 I HN -0.277 7.542 8.210 -0.411 0.144 0.533 77 D N 7.309 127.526 120.400 -0.304 0.000 2.425 77 D HA 0.240 4.865 4.640 -0.256 -0.139 0.240 77 D C -0.598 175.615 176.300 -0.145 0.000 1.080 77 D CA -0.834 53.052 54.000 -0.190 0.000 0.836 77 D CB 1.787 42.578 40.800 -0.016 0.000 1.125 77 D HN -0.344 7.893 8.370 -0.222 0.000 0.525 78 Y N 6.509 126.692 120.300 -0.196 0.000 2.461 78 Y HA -0.070 4.402 4.550 -0.131 0.000 0.277 78 Y C -0.170 175.673 175.900 -0.096 0.000 1.182 78 Y CA 0.075 58.096 58.100 -0.130 0.000 1.276 78 Y CB 0.676 39.080 38.460 -0.094 0.000 1.087 78 Y HN 0.291 8.571 8.280 -0.000 0.000 0.519 79 G N -0.990 107.803 108.800 -0.012 0.000 2.814 79 G HA2 -0.305 3.629 3.960 -0.044 0.000 0.677 79 G HA3 -0.305 3.663 3.960 -0.069 -0.049 0.677 79 G C -1.152 173.766 174.900 0.030 0.000 1.429 79 G CA -0.754 44.330 45.100 -0.028 0.000 0.868 79 G HN -0.467 7.989 8.290 -0.050 -0.196 0.553 80 I N -1.018 119.565 120.570 0.021 0.000 2.906 80 I HA -0.269 3.944 4.170 0.072 0.000 0.302 80 I C 1.240 177.406 176.117 0.082 0.000 1.220 80 I CA 0.836 62.169 61.300 0.055 0.000 1.441 80 I CB -0.550 37.473 38.000 0.038 0.000 1.336 80 I HN 0.133 8.340 8.210 -0.006 0.000 0.565 81 R N 8.819 129.386 120.500 0.113 0.000 2.568 81 R HA 0.033 4.432 4.340 0.099 0.000 0.288 81 R C -0.058 176.298 176.300 0.092 0.000 1.077 81 R CA -1.035 55.131 56.100 0.110 0.000 1.102 81 R CB -0.240 30.141 30.300 0.134 0.000 1.278 81 R HN 0.358 8.714 8.270 0.142 0.000 0.560 82 L N -1.849 119.419 121.223 0.075 0.000 4.312 82 L HA -0.380 3.983 4.340 0.039 0.000 0.427 82 L C -1.228 175.677 176.870 0.058 0.000 1.149 82 L CA 1.332 56.204 54.840 0.052 0.000 0.978 82 L CB -1.703 40.380 42.059 0.040 0.000 1.963 82 L HN -0.186 7.985 8.230 0.072 0.103 0.970 83 N N -3.052 115.705 118.700 0.095 0.000 2.905 83 N HA 0.047 4.823 4.740 0.060 0.000 0.255 83 N C -0.903 174.721 175.510 0.190 0.000 1.199 83 N CA 0.007 53.117 53.050 0.100 0.000 0.911 83 N CB 1.513 40.049 38.487 0.081 0.000 1.550 83 N HN -0.480 7.910 8.380 0.127 0.066 0.599 84 R N 3.627 124.201 120.500 0.123 0.000 2.541 84 R HA -0.002 4.635 4.340 0.494 0.000 0.245 84 R C -0.768 175.506 176.300 -0.043 0.000 1.154 84 R CA 1.045 57.202 56.100 0.095 0.000 1.179 84 R CB -0.647 29.565 30.300 -0.147 0.000 1.189 84 R HN 0.433 8.730 8.270 0.045 0.000 0.526 85 S N -1.016 114.736 115.700 0.087 0.000 2.572 85 S HA 0.083 4.529 4.470 -0.040 0.000 0.228 85 S C -0.099 174.570 174.600 0.114 0.000 0.963 85 S CA -0.944 57.279 58.200 0.038 0.000 0.939 85 S CB -0.206 63.005 63.200 0.018 0.000 0.804 85 S HN -0.166 8.198 8.310 0.138 0.029 0.480 86 E N 1.038 121.429 120.200 0.317 0.000 2.451 86 E HA -0.076 4.308 4.350 0.056 0.000 0.256 86 E C -0.788 175.915 176.600 0.172 0.000 1.294 86 E CA -0.176 56.371 56.400 0.244 0.000 1.005 86 E CB 0.560 30.477 29.700 0.363 0.000 0.990 86 E HN -0.812 7.762 8.360 0.485 0.077 0.505 87 R N -1.941 118.422 120.500 -0.227 0.000 2.312 87 R HA 0.111 4.612 4.340 0.036 -0.139 0.310 87 R C -0.929 175.051 176.300 -0.533 0.000 1.064 87 R CA -0.863 55.094 56.100 -0.239 0.000 0.983 87 R CB 0.206 30.334 30.300 -0.287 0.000 1.139 87 R HN 0.325 8.297 8.270 -0.497 0.000 0.536 88 W N 3.998 125.453 121.300 0.259 0.000 3.831 88 W HA 0.377 4.964 4.660 -0.123 0.000 0.369 88 W C -1.645 175.053 176.519 0.299 0.000 1.128 88 W CA -0.949 56.457 57.345 0.102 0.000 0.988 88 W CB 2.443 31.765 29.460 -0.228 0.000 1.678 88 W HN 0.124 8.713 8.180 0.612 -0.042 0.619 89 D N -1.386 119.348 120.400 0.556 0.000 2.443 89 D HA 0.285 5.128 4.640 0.338 0.000 0.249 89 D C -0.889 175.604 176.300 0.322 0.000 1.218 89 D CA -0.907 53.305 54.000 0.353 0.000 1.108 89 D CB 2.634 43.590 40.800 0.259 0.000 1.197 89 D HN 0.617 9.177 8.370 0.482 0.099 0.600 90 A N -3.268 119.609 122.820 0.096 0.000 2.500 90 A HA 0.265 4.838 4.320 0.239 -0.110 0.291 90 A C -2.160 175.422 177.584 -0.004 0.000 1.048 90 A CA 0.067 52.170 52.037 0.110 0.000 0.791 90 A CB 1.875 20.945 19.000 0.118 0.000 1.309 90 A HN -0.131 8.017 8.150 -0.004 0.000 0.397 91 Y N 3.380 123.777 120.300 0.162 0.000 2.736 91 Y HA 0.399 5.242 4.550 0.182 -0.184 0.339 91 Y C 0.042 175.975 175.900 0.056 0.000 1.301 91 Y CA -2.151 56.044 58.100 0.158 0.000 1.676 91 Y CB -2.341 36.257 38.460 0.230 0.000 1.725 91 Y HN 0.112 8.465 8.280 0.257 0.082 0.466 92 c N 2.820 121.366 118.600 -0.089 0.000 2.820 92 c HA 0.099 4.760 4.570 -0.021 -0.104 0.359 92 c C -0.538 173.571 174.090 0.031 0.000 1.357 92 c CA 1.563 57.732 56.329 -0.266 0.000 2.197 92 c CB 0.158 42.093 42.510 -0.958 0.000 2.569 92 c HN 0.030 8.081 8.230 -0.232 0.040 0.753 93 Y N 0.516 120.871 120.300 0.091 0.000 2.424 93 Y HA 0.157 5.144 4.550 0.363 -0.219 0.323 93 Y C -2.744 173.234 175.900 0.130 0.000 1.174 93 Y CA -0.541 57.701 58.100 0.237 0.000 1.060 93 Y CB 3.893 42.469 38.460 0.195 0.000 1.314 93 Y HN 0.023 8.490 8.280 0.172 -0.084 0.439 94 N N 6.803 125.656 118.700 0.255 0.000 2.999 94 N HA 0.302 5.246 4.740 0.340 0.000 0.244 94 N C -2.614 172.919 175.510 0.039 0.000 1.106 94 N CA -1.237 51.925 53.050 0.186 0.000 1.018 94 N CB 2.421 40.939 38.487 0.052 0.000 1.600 94 N HN -0.283 7.883 8.380 -0.176 0.108 0.621 95 P HA -0.096 4.360 4.420 -0.031 -0.054 0.231 95 P C -1.283 176.001 177.300 -0.027 0.000 1.158 95 P CA 1.529 64.671 63.100 0.070 0.000 0.763 95 P CB 0.157 31.970 31.700 0.187 0.000 0.805 96 H N -2.907 116.138 119.070 -0.042 0.000 2.312 96 H HA 0.047 4.559 4.556 -0.073 0.000 0.215 96 H C -0.949 174.312 175.328 -0.112 0.000 0.870 96 H CA 0.037 56.046 56.048 -0.065 0.000 0.982 96 H CB 1.548 31.293 29.762 -0.028 0.000 1.330 96 H HN -0.770 7.492 8.280 0.135 0.099 0.399 97 A N -0.033 122.799 122.820 0.020 0.000 2.409 97 A HA -0.317 4.112 4.320 -0.014 -0.117 0.290 97 A C -0.794 176.745 177.584 -0.075 0.000 1.440 97 A CA 0.884 52.879 52.037 -0.070 0.000 0.775 97 A CB -1.321 17.510 19.000 -0.282 0.000 1.069 97 A HN -0.123 8.073 8.150 0.076 0.000 0.389 98 K N 0.000 120.396 120.400 -0.006 0.000 2.780 98 K HA 0.000 4.293 4.320 -0.045 0.000 0.191 98 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 98 K CB 0.000 32.528 32.500 0.046 0.000 1.064 98 K HN 0.000 8.275 8.250 0.038 -0.002 0.543