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 1kla_1_B DATA FIRST_RESID 1 DATA SEQUENCE ALDTNYcFSS TEKNccVRQL YIDFRKDLGW KWIHEPKGYH ANFcLGPcPY DATA SEQUENCE IWSLDTQYSK VLALYNQHNP GASAAPCcVP QALEPLPIVY YVGRKPKVEQ DATA SEQUENCE LSNMIVRScK cS 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 3.885 4.320 -0.725 0.000 0.244 1 A C 0.000 177.304 177.584 -0.466 0.000 1.274 1 A CA 0.000 51.681 52.037 -0.593 0.000 0.836 1 A CB 0.000 18.797 19.000 -0.339 0.000 0.831 2 L N 1.314 122.278 121.223 -0.431 0.000 2.934 2 L HA 0.226 4.570 4.340 0.007 0.000 0.233 2 L C -1.226 175.607 176.870 -0.061 0.000 1.358 2 L CA -0.997 53.720 54.840 -0.206 0.000 1.233 2 L CB -1.726 40.108 42.059 -0.374 0.000 1.594 2 L HN 0.511 8.432 8.230 -0.516 0.000 0.439 3 D N -1.529 118.885 120.400 0.023 0.000 2.440 3 D HA 0.252 4.899 4.640 0.012 0.000 0.258 3 D C 0.541 176.902 176.300 0.102 0.000 1.092 3 D CA -1.497 52.528 54.000 0.042 0.000 1.016 3 D CB 2.161 42.981 40.800 0.033 0.000 1.141 3 D HN -0.553 7.780 8.370 0.072 0.080 0.552 4 T N -4.914 109.702 114.554 0.102 0.000 3.163 4 T HA -0.208 4.259 4.350 0.195 0.000 0.260 4 T C 0.616 175.425 174.700 0.181 0.000 1.156 4 T CA 1.445 63.642 62.100 0.161 0.000 1.072 4 T CB -0.339 68.611 68.868 0.137 0.000 0.937 4 T HN 0.022 8.308 8.240 0.077 0.000 0.528 5 N N -0.565 118.220 118.700 0.142 0.000 2.454 5 N HA -0.044 4.772 4.740 0.127 0.000 0.177 5 N C 0.368 175.974 175.510 0.159 0.000 1.049 5 N CA 1.729 54.858 53.050 0.133 0.000 0.887 5 N CB 0.826 39.371 38.487 0.097 0.000 1.095 5 N HN -0.664 7.832 8.380 0.127 -0.040 0.446 6 Y N 0.185 120.510 120.300 0.041 0.000 2.448 6 Y HA -0.039 4.531 4.550 0.034 0.000 0.289 6 Y C 0.955 176.870 175.900 0.025 0.000 1.114 6 Y CA 2.810 60.926 58.100 0.028 0.000 1.235 6 Y CB 0.770 39.228 38.460 -0.002 0.000 1.045 6 Y HN -0.466 8.167 8.280 0.250 -0.203 0.554 7 c N -1.013 117.546 118.600 -0.069 0.000 2.466 7 c HA -0.127 4.236 4.570 -0.345 0.000 0.278 7 c C 1.682 175.560 174.090 -0.353 0.000 1.288 7 c CA 2.989 59.173 56.329 -0.242 0.000 1.722 7 c CB -1.224 41.202 42.510 -0.141 0.000 2.017 7 c HN -0.536 7.758 8.230 0.107 0.000 0.488 8 F N -1.871 118.022 119.950 -0.095 0.000 2.949 8 F HA 0.023 4.507 4.527 -0.072 0.000 0.291 8 F C -0.159 175.586 175.800 -0.093 0.000 1.214 8 F CA 0.515 58.471 58.000 -0.074 0.000 1.381 8 F CB -1.371 37.608 39.000 -0.035 0.000 1.066 8 F HN -0.173 8.226 8.300 0.165 0.000 0.520 9 S N -1.410 114.245 115.700 -0.076 0.000 2.930 9 S HA 0.089 4.562 4.470 0.006 0.000 0.253 9 S C -0.310 174.213 174.600 -0.128 0.000 1.083 9 S CA 0.426 58.583 58.200 -0.072 0.000 0.836 9 S CB 1.741 64.894 63.200 -0.079 0.000 0.814 9 S HN -0.426 7.641 8.310 -0.231 0.105 0.467 10 S N 0.062 115.607 115.700 -0.258 0.000 2.998 10 S HA 0.382 4.782 4.470 -0.117 0.000 0.321 10 S C -1.743 172.727 174.600 -0.216 0.000 1.171 10 S CA -0.523 57.560 58.200 -0.195 0.000 0.882 10 S CB 1.504 64.602 63.200 -0.170 0.000 1.301 10 S HN -0.601 7.464 8.310 -0.408 0.000 0.629 11 T N 0.537 115.001 114.554 -0.151 0.000 2.893 11 T HA 0.315 4.573 4.350 -0.155 0.000 0.279 11 T C -0.584 174.050 174.700 -0.111 0.000 0.991 11 T CA -0.602 61.420 62.100 -0.130 0.000 0.950 11 T CB 0.592 69.408 68.868 -0.086 0.000 1.223 11 T HN -0.139 8.035 8.240 -0.110 0.000 0.585 12 E N -1.278 118.866 120.200 -0.092 0.000 2.382 12 E HA 0.075 4.383 4.350 -0.070 0.000 0.280 12 E C -1.702 174.832 176.600 -0.110 0.000 1.161 12 E CA -0.089 56.266 56.400 -0.074 0.000 0.905 12 E CB 1.685 31.390 29.700 0.008 0.000 1.268 12 E HN -0.114 8.187 8.360 -0.098 0.000 0.426 13 K N -0.792 119.509 120.400 -0.165 0.000 2.464 13 K HA 0.152 4.395 4.320 -0.127 0.000 0.206 13 K C -0.312 176.158 176.600 -0.217 0.000 1.186 13 K CA 0.212 56.397 56.287 -0.170 0.000 0.990 13 K CB 0.609 33.005 32.500 -0.173 0.000 1.003 13 K HN 0.226 8.345 8.250 -0.218 0.000 0.562 14 N N 0.146 118.643 118.700 -0.340 0.000 2.431 14 N HA 0.124 4.662 4.740 -0.336 0.000 0.289 14 N C 0.305 175.761 175.510 -0.089 0.000 1.277 14 N CA -0.562 52.233 53.050 -0.424 0.000 0.972 14 N CB 0.500 38.253 38.487 -1.224 0.000 1.143 14 N HN -0.666 7.482 8.380 -0.388 0.000 0.578 15 c N 0.465 119.126 118.600 0.101 0.000 2.740 15 c HA -0.114 4.724 4.570 0.065 -0.229 0.399 15 c C 0.000 174.255 174.090 0.275 0.000 1.257 15 c CA 0.877 57.336 56.329 0.216 0.000 1.844 15 c CB -0.633 42.055 42.510 0.296 0.000 2.682 15 c HN -0.011 8.239 8.230 0.034 0.000 0.661 16 c N 7.835 126.479 118.600 0.075 0.000 3.158 16 c HA 0.131 4.768 4.570 0.111 0.000 0.428 16 c C -1.690 172.320 174.090 -0.133 0.000 0.985 16 c CA -0.315 56.029 56.329 0.026 0.000 1.240 16 c CB 1.925 44.433 42.510 -0.003 0.000 1.615 16 c HN 0.104 8.322 8.230 -0.019 0.000 0.570 17 V N 8.696 128.548 119.914 -0.103 0.000 2.509 17 V HA 0.006 4.043 4.120 -0.288 -0.090 0.297 17 V C -1.248 174.765 176.094 -0.134 0.000 1.014 17 V CA 1.231 63.444 62.300 -0.146 0.000 1.127 17 V CB 0.770 32.589 31.823 -0.007 0.000 0.925 17 V HN 0.100 8.271 8.190 -0.032 0.000 0.480 18 R N 6.825 127.204 120.500 -0.201 0.000 2.797 18 R HA 0.289 4.515 4.340 -0.190 0.000 0.251 18 R C -1.599 175.083 176.300 0.637 0.000 1.107 18 R CA -1.496 54.660 56.100 0.094 0.000 1.084 18 R CB 2.964 33.342 30.300 0.129 0.000 1.205 18 R HN 0.120 7.947 8.270 -0.596 0.085 0.515 19 Q N -0.285 119.994 119.800 0.798 0.000 2.392 19 Q HA -0.086 4.528 4.340 0.457 0.000 0.262 19 Q C -0.334 175.849 176.000 0.306 0.000 1.003 19 Q CA 0.701 56.832 55.803 0.546 0.000 0.888 19 Q CB 0.555 29.540 28.738 0.411 0.000 1.260 19 Q HN 0.252 9.010 8.270 0.814 0.000 0.435 20 L N 2.262 123.549 121.223 0.106 0.000 2.806 20 L HA 0.200 4.375 4.340 -0.275 0.000 0.319 20 L C -1.872 174.866 176.870 -0.221 0.000 1.307 20 L CA -0.302 54.417 54.840 -0.203 0.000 0.710 20 L CB 0.571 42.365 42.059 -0.441 0.000 1.093 20 L HN 0.099 8.410 8.230 0.135 0.000 0.546 21 Y N 2.617 122.772 120.300 -0.242 0.000 2.895 21 Y HA -0.233 4.137 4.550 -0.536 -0.142 0.334 21 Y C -0.723 174.914 175.900 -0.438 0.000 1.261 21 Y CA 1.546 59.407 58.100 -0.398 0.000 1.560 21 Y CB 0.125 38.386 38.460 -0.332 0.000 1.253 21 Y HN -0.441 7.887 8.280 0.081 0.000 0.582 22 I N 8.289 128.198 120.570 -1.101 0.000 2.410 22 I HA 0.101 4.076 4.170 -0.324 0.000 0.286 22 I C -1.643 174.069 176.117 -0.675 0.000 1.009 22 I CA -1.145 59.749 61.300 -0.676 0.000 1.111 22 I CB 2.185 39.775 38.000 -0.684 0.000 1.262 22 I HN 0.265 7.408 8.210 -1.779 0.000 0.443 23 D N 8.579 128.903 120.400 -0.126 0.000 2.402 23 D HA 0.057 4.819 4.640 0.090 -0.067 0.235 23 D C 1.153 177.437 176.300 -0.026 0.000 1.226 23 D CA -1.530 52.510 54.000 0.067 0.000 0.918 23 D CB -0.223 40.701 40.800 0.206 0.000 1.043 23 D HN 0.036 8.399 8.370 -0.011 0.000 0.506 24 F N 5.822 125.730 119.950 -0.071 0.000 2.083 24 F HA -0.643 3.736 4.527 -0.246 0.000 0.280 24 F C 1.045 176.823 175.800 -0.037 0.000 1.078 24 F CA 4.351 62.289 58.000 -0.102 0.000 1.335 24 F CB -0.381 38.598 39.000 -0.035 0.000 0.935 24 F HN -0.186 7.953 8.300 -0.268 0.000 0.498 25 R N -4.425 116.215 120.500 0.234 0.000 2.156 25 R HA -0.056 4.425 4.340 0.209 -0.015 0.207 25 R C 2.490 178.849 176.300 0.100 0.000 1.040 25 R CA 1.825 58.028 56.100 0.172 0.000 1.013 25 R CB -0.410 29.981 30.300 0.153 0.000 0.931 25 R HN -0.236 8.350 8.270 0.251 -0.166 0.465 26 K N -0.065 120.380 120.400 0.074 0.000 2.026 26 K HA -0.257 4.089 4.320 0.044 0.000 0.208 26 K C 0.855 177.463 176.600 0.012 0.000 1.048 26 K CA 2.841 59.153 56.287 0.041 0.000 0.929 26 K CB -0.075 32.447 32.500 0.037 0.000 0.713 26 K HN -0.427 8.120 8.250 0.091 -0.242 0.439 27 D N -3.130 117.255 120.400 -0.025 0.000 2.290 27 D HA -0.039 4.576 4.640 -0.042 0.000 0.224 27 D C 1.565 177.826 176.300 -0.065 0.000 0.967 27 D CA 2.289 56.251 54.000 -0.064 0.000 0.893 27 D CB 1.125 41.848 40.800 -0.128 0.000 1.037 27 D HN -0.424 7.926 8.370 -0.033 0.000 0.477 28 L N -3.337 117.815 121.223 -0.119 0.000 2.375 28 L HA 0.179 4.477 4.340 -0.069 0.000 0.215 28 L C 1.202 178.144 176.870 0.120 0.000 1.108 28 L CA 0.266 55.033 54.840 -0.122 0.000 0.830 28 L CB 0.902 42.596 42.059 -0.608 0.000 0.959 28 L HN -0.556 7.578 8.230 -0.158 0.000 0.457 29 G N -2.489 106.396 108.800 0.141 0.000 2.180 29 G HA2 -0.371 3.779 3.960 0.175 0.000 0.263 29 G HA3 -0.371 3.702 3.960 0.188 0.000 0.263 29 G C 0.057 175.183 174.900 0.376 0.000 0.989 29 G CA 0.629 45.859 45.100 0.216 0.000 0.692 29 G HN -0.667 7.549 8.290 0.080 0.122 0.526 30 W N -0.714 120.702 121.300 0.194 0.000 2.476 30 W HA -0.275 4.564 4.660 0.298 0.000 0.338 30 W C -0.103 176.492 176.519 0.128 0.000 1.328 30 W CA 0.099 57.583 57.345 0.233 0.000 1.300 30 W CB -0.721 28.905 29.460 0.278 0.000 1.252 30 W HN -0.439 7.942 8.180 0.448 0.068 0.568 31 K N 3.264 123.856 120.400 0.319 0.000 2.353 31 K HA 0.086 4.502 4.320 0.160 0.000 0.195 31 K C 0.360 177.057 176.600 0.162 0.000 1.031 31 K CA -0.158 56.243 56.287 0.190 0.000 1.079 31 K CB -0.097 32.500 32.500 0.162 0.000 0.857 31 K HN 0.198 8.655 8.250 0.344 0.000 0.535 32 W N -3.687 117.596 121.300 -0.029 0.000 3.290 32 W HA 0.043 4.696 4.660 -0.012 0.000 0.287 32 W C -2.078 174.421 176.519 -0.032 0.000 1.288 32 W CA -1.475 55.822 57.345 -0.080 0.000 1.725 32 W CB -0.219 29.087 29.460 -0.258 0.000 1.103 32 W HN -0.469 7.878 8.180 0.351 0.044 0.670 33 I N -0.241 119.902 120.570 -0.711 0.000 2.466 33 I HA -0.038 3.753 4.170 -0.631 0.000 0.289 33 I C -2.026 173.890 176.117 -0.334 0.000 1.026 33 I CA -1.139 59.672 61.300 -0.815 0.000 1.078 33 I CB 2.783 39.903 38.000 -1.466 0.000 1.249 33 I HN -1.070 6.806 8.210 -0.444 0.067 0.429 34 H N 7.576 126.505 119.070 -0.235 0.000 2.379 34 H HA 0.053 4.563 4.556 -0.077 0.000 0.308 34 H C -0.683 174.569 175.328 -0.128 0.000 1.047 34 H CA 0.927 56.916 56.048 -0.099 0.000 1.371 34 H CB 2.547 32.335 29.762 0.044 0.000 1.449 34 H HN 0.431 8.696 8.280 -0.025 0.000 0.564 35 E N -2.851 117.103 120.200 -0.411 0.000 2.369 35 E HA 0.542 4.659 4.350 -0.387 0.000 0.270 35 E C -2.719 173.728 176.600 -0.256 0.000 0.909 35 E CA -3.402 52.768 56.400 -0.383 0.000 0.775 35 E CB 3.677 33.194 29.700 -0.306 0.000 1.270 35 E HN -0.550 7.704 8.360 -0.177 0.000 0.445 36 P HA 0.157 4.530 4.420 -0.079 0.000 0.279 36 P C -0.403 176.956 177.300 0.098 0.000 1.282 36 P CA -0.929 62.175 63.100 0.007 0.000 0.788 36 P CB 1.381 33.153 31.700 0.119 0.000 1.139 37 K N -1.886 118.573 120.400 0.098 0.000 2.113 37 K HA -0.358 4.014 4.320 0.088 0.000 0.208 37 K C 0.271 177.086 176.600 0.359 0.000 1.047 37 K CA 3.095 59.479 56.287 0.162 0.000 0.928 37 K CB 0.497 33.073 32.500 0.126 0.000 0.716 37 K HN 0.223 8.508 8.250 0.058 0.000 0.446 38 G N -6.447 102.574 108.800 0.368 0.000 2.562 38 G HA2 0.270 4.239 3.960 -0.055 0.000 0.190 38 G HA3 0.270 4.241 3.960 -0.145 -0.099 0.190 38 G C -2.510 172.358 174.900 -0.052 0.000 1.196 38 G CA -0.257 44.873 45.100 0.051 0.000 0.986 38 G HN -0.521 7.941 8.290 0.312 0.015 0.512 39 Y N -6.195 113.472 120.300 -1.054 0.000 3.035 39 Y HA 0.188 4.465 4.550 -0.454 0.000 0.388 39 Y C -2.718 172.528 175.900 -1.089 0.000 1.268 39 Y CA -1.333 56.316 58.100 -0.753 0.000 1.128 39 Y CB 0.279 38.522 38.460 -0.362 0.000 1.820 39 Y HN -0.335 6.969 8.280 -1.626 0.000 0.432 40 H N 0.257 118.980 119.070 -0.578 0.000 2.726 40 H HA 0.247 4.446 4.556 -0.595 0.000 0.244 40 H C -0.151 174.786 175.328 -0.651 0.000 1.669 40 H CA -0.850 54.880 56.048 -0.530 0.000 1.293 40 H CB -1.612 28.069 29.762 -0.135 0.000 1.640 40 H HN 0.410 8.682 8.280 -0.015 0.000 0.553 41 A N 1.462 123.524 122.820 -1.263 0.000 2.076 41 A HA -0.295 3.943 4.320 -0.136 0.000 0.220 41 A C -0.890 176.608 177.584 -0.143 0.000 1.160 41 A CA 1.607 53.247 52.037 -0.662 0.000 0.653 41 A CB 0.542 19.118 19.000 -0.707 0.000 0.801 41 A HN -0.601 6.424 8.150 -1.814 0.036 0.455 42 N N -5.986 112.658 118.700 -0.094 0.000 6.352 42 N HA -0.354 4.524 4.740 0.230 0.000 0.401 42 N C -0.996 174.699 175.510 0.309 0.000 0.961 42 N CA 1.824 54.968 53.050 0.156 0.000 1.984 42 N CB -0.045 38.532 38.487 0.149 0.000 0.720 42 N HN -0.466 7.741 8.380 -0.215 0.044 0.534 43 F N -6.432 113.536 119.950 0.029 0.000 3.265 43 F HA 0.340 4.881 4.527 0.023 0.000 0.328 43 F C -2.671 173.153 175.800 0.039 0.000 1.117 43 F CA -0.960 57.054 58.000 0.024 0.000 0.850 43 F CB 0.787 39.788 39.000 0.002 0.000 1.470 43 F HN -0.349 8.212 8.300 0.434 0.000 0.473 44 c N -0.639 117.554 118.600 -0.679 0.000 2.985 44 c HA 0.427 4.642 4.570 -0.809 -0.131 0.314 44 c C -1.189 172.529 174.090 -0.619 0.000 1.215 44 c CA -0.858 55.062 56.329 -0.681 0.000 1.414 44 c CB 2.979 45.345 42.510 -0.240 0.000 1.842 44 c HN 0.141 8.199 8.230 -0.286 0.000 0.477 45 L N 0.420 121.354 121.223 -0.481 0.000 2.205 45 L HA 0.269 4.527 4.340 -0.136 0.000 0.242 45 L C -0.724 176.081 176.870 -0.108 0.000 1.115 45 L CA -0.983 53.724 54.840 -0.222 0.000 0.987 45 L CB 3.153 45.112 42.059 -0.166 0.000 1.568 45 L HN -0.048 7.907 8.230 -0.457 0.000 0.450 46 G N -2.638 106.129 108.800 -0.055 0.000 2.755 46 G HA2 -0.243 3.695 3.960 -0.036 0.000 0.686 46 G HA3 -0.243 3.689 3.960 -0.047 0.000 0.686 46 G C -2.720 172.171 174.900 -0.016 0.000 1.427 46 G CA -0.832 44.245 45.100 -0.039 0.000 0.873 46 G HN 0.099 8.367 8.290 -0.037 0.000 0.580 47 P HA 0.193 4.619 4.420 0.011 0.000 0.289 47 P C -1.976 175.326 177.300 0.003 0.000 1.299 47 P CA -1.030 62.063 63.100 -0.010 0.000 0.766 47 P CB 1.309 32.990 31.700 -0.032 0.000 1.226 48 c N -2.149 116.460 118.600 0.015 0.000 2.505 48 c HA 0.336 4.962 4.570 0.094 0.000 0.342 48 c C -2.245 171.845 174.090 0.001 0.000 1.121 48 c CA -3.255 53.114 56.329 0.068 0.000 1.306 48 c CB 1.370 43.959 42.510 0.131 0.000 1.897 48 c HN 0.196 8.433 8.230 0.011 0.000 0.446 49 P HA 0.149 4.475 4.420 -0.155 0.000 0.342 49 P C -1.137 176.090 177.300 -0.122 0.000 1.369 49 P CA 0.076 63.020 63.100 -0.260 0.000 0.800 49 P CB 0.870 32.206 31.700 -0.607 0.000 1.884 50 Y N -3.546 116.790 120.300 0.059 0.000 2.380 50 Y HA 0.111 4.687 4.550 0.044 0.000 0.255 50 Y C 1.945 177.910 175.900 0.109 0.000 1.051 50 Y CA 0.840 58.978 58.100 0.063 0.000 1.097 50 Y CB -1.118 37.367 38.460 0.042 0.000 1.034 50 Y HN -0.331 6.888 8.280 -1.768 0.000 0.479 51 I N -5.210 115.513 120.570 0.255 0.000 2.358 51 I HA -0.357 3.916 4.170 0.172 0.000 0.257 51 I C -0.045 176.193 176.117 0.202 0.000 1.123 51 I CA 1.985 63.402 61.300 0.195 0.000 1.393 51 I CB -0.675 37.438 38.000 0.189 0.000 1.073 51 I HN -0.190 8.282 8.210 0.437 0.000 0.437 52 W N 2.608 123.844 121.300 -0.107 0.000 2.701 52 W HA -0.215 4.387 4.660 -0.097 0.000 0.448 52 W C -1.106 175.377 176.519 -0.060 0.000 1.118 52 W CA 0.070 57.356 57.345 -0.098 0.000 1.608 52 W CB -0.926 28.459 29.460 -0.126 0.000 1.650 52 W HN -0.308 7.960 8.180 0.226 0.048 0.435 53 S N 0.315 115.889 115.700 -0.209 0.000 4.026 53 S HA -0.428 3.945 4.470 -0.161 0.000 0.305 53 S C -1.466 173.097 174.600 -0.060 0.000 0.787 53 S CA 1.146 59.232 58.200 -0.190 0.000 1.314 53 S CB -1.298 61.713 63.200 -0.315 0.000 1.849 53 S HN 0.042 8.192 8.310 -0.256 0.007 0.444 54 L N 3.485 124.699 121.223 -0.015 0.000 2.282 54 L HA 0.089 4.442 4.340 0.022 0.000 0.288 54 L C -0.477 176.398 176.870 0.007 0.000 1.033 54 L CA -0.766 54.084 54.840 0.016 0.000 0.807 54 L CB 1.399 43.485 42.059 0.045 0.000 1.209 54 L HN -0.119 8.100 8.230 -0.020 0.000 0.423 55 D N 4.183 124.592 120.400 0.016 0.000 2.394 55 D HA 0.039 4.684 4.640 0.009 0.000 0.237 55 D C 0.093 176.415 176.300 0.037 0.000 1.028 55 D CA 1.574 55.586 54.000 0.021 0.000 0.937 55 D CB 1.523 42.339 40.800 0.026 0.000 1.072 55 D HN 0.060 8.442 8.370 0.021 0.000 0.457 56 T N -1.784 112.806 114.554 0.059 0.000 2.902 56 T HA 0.117 4.505 4.350 0.064 0.000 0.280 56 T C 1.488 176.236 174.700 0.079 0.000 0.992 56 T CA -0.969 61.179 62.100 0.081 0.000 1.015 56 T CB 2.603 71.548 68.868 0.129 0.000 1.044 56 T HN -0.437 7.842 8.240 0.065 0.000 0.520 57 Q N 2.982 122.834 119.800 0.086 0.000 2.124 57 Q HA -0.261 4.111 4.340 0.053 0.000 0.202 57 Q C 1.495 177.551 176.000 0.094 0.000 0.977 57 Q CA 3.623 59.471 55.803 0.076 0.000 0.850 57 Q CB -0.210 28.570 28.738 0.070 0.000 0.901 57 Q HN 0.521 8.842 8.270 0.085 0.000 0.429 58 Y N -0.488 119.827 120.300 0.024 0.000 2.497 58 Y HA -0.274 4.288 4.550 0.020 0.000 0.292 58 Y C 0.936 176.862 175.900 0.043 0.000 1.137 58 Y CA 2.001 60.115 58.100 0.023 0.000 1.285 58 Y CB -0.535 37.930 38.460 0.007 0.000 0.991 58 Y HN -0.564 7.854 8.280 0.249 0.011 0.556 59 S N -0.530 115.068 115.700 -0.170 0.000 2.453 59 S HA -0.252 3.977 4.470 -0.402 0.000 0.231 59 S C 0.962 175.477 174.600 -0.141 0.000 1.005 59 S CA 3.197 61.267 58.200 -0.217 0.000 0.949 59 S CB -0.619 62.564 63.200 -0.029 0.000 0.774 59 S HN -0.168 7.968 8.310 0.029 0.192 0.510 60 K N 0.256 120.617 120.400 -0.064 0.000 2.308 60 K HA 0.072 4.455 4.320 0.104 0.000 0.197 60 K C 1.566 178.168 176.600 0.003 0.000 1.049 60 K CA 2.070 58.375 56.287 0.031 0.000 0.991 60 K CB -0.277 32.256 32.500 0.055 0.000 0.836 60 K HN -0.522 7.550 8.250 -0.051 0.148 0.500 61 V N 1.416 121.298 119.914 -0.053 0.000 2.283 61 V HA -0.328 3.802 4.120 0.017 0.000 0.243 61 V C 1.733 177.822 176.094 -0.008 0.000 1.039 61 V CA 3.321 65.615 62.300 -0.010 0.000 1.016 61 V CB -0.353 31.492 31.823 0.037 0.000 0.650 61 V HN -0.556 7.498 8.190 -0.081 0.087 0.449 62 L N -0.602 120.496 121.223 -0.208 0.000 2.072 62 L HA -0.247 4.145 4.340 0.086 0.000 0.205 62 L C 1.035 177.936 176.870 0.052 0.000 1.079 62 L CA 3.153 57.924 54.840 -0.116 0.000 0.752 62 L CB -0.508 41.251 42.059 -0.499 0.000 0.906 62 L HN -0.213 7.728 8.230 -0.482 0.000 0.436 63 A N -0.978 121.837 122.820 -0.009 0.000 1.927 63 A HA -0.366 4.005 4.320 0.085 0.000 0.220 63 A C 2.288 180.038 177.584 0.276 0.000 1.185 63 A CA 2.950 55.066 52.037 0.131 0.000 0.639 63 A CB -0.897 18.210 19.000 0.179 0.000 0.820 63 A HN -0.541 7.524 8.150 -0.141 0.000 0.451 64 L N -2.980 118.419 121.223 0.294 0.000 2.131 64 L HA -0.342 4.245 4.340 0.410 0.000 0.206 64 L C 1.536 178.631 176.870 0.374 0.000 1.087 64 L CA 2.524 57.565 54.840 0.335 0.000 0.767 64 L CB -0.060 42.102 42.059 0.173 0.000 0.917 64 L HN -0.719 7.631 8.230 0.204 0.002 0.441 65 Y N -0.396 119.989 120.300 0.142 0.000 2.228 65 Y HA -0.599 3.986 4.550 0.059 0.000 0.285 65 Y C 1.768 177.741 175.900 0.123 0.000 1.178 65 Y CA 3.767 61.925 58.100 0.096 0.000 1.202 65 Y CB -0.063 38.430 38.460 0.056 0.000 0.974 65 Y HN -0.138 8.252 8.280 0.311 0.077 0.527 66 N N -3.131 115.683 118.700 0.189 0.000 2.349 66 N HA -0.079 4.656 4.740 -0.008 0.000 0.180 66 N C 1.657 177.193 175.510 0.045 0.000 1.024 66 N CA 1.869 54.969 53.050 0.083 0.000 0.869 66 N CB 0.774 39.341 38.487 0.134 0.000 1.022 66 N HN -0.500 8.020 8.380 0.273 0.025 0.433 67 Q N -1.818 118.039 119.800 0.095 0.000 2.449 67 Q HA -0.252 4.084 4.340 -0.007 0.000 0.214 67 Q C 1.443 177.396 176.000 -0.078 0.000 0.986 67 Q CA 2.074 57.898 55.803 0.034 0.000 0.893 67 Q CB -0.043 28.802 28.738 0.178 0.000 0.940 67 Q HN -0.332 8.033 8.270 0.159 0.000 0.477 68 H N -2.163 116.890 119.070 -0.028 0.000 2.388 68 H HA -0.058 4.476 4.556 -0.036 0.000 0.304 68 H C 0.219 175.487 175.328 -0.099 0.000 1.049 68 H CA 1.644 57.651 56.048 -0.068 0.000 1.371 68 H CB 1.209 30.908 29.762 -0.105 0.000 1.436 68 H HN -0.196 8.085 8.280 0.132 0.078 0.544 69 N N -0.185 118.498 118.700 -0.028 0.000 2.425 69 N HA 0.321 5.034 4.740 -0.044 0.000 0.268 69 N C -2.299 173.180 175.510 -0.052 0.000 0.991 69 N CA -1.842 51.164 53.050 -0.072 0.000 0.931 69 N CB 1.402 39.792 38.487 -0.161 0.000 1.130 69 N HN -0.680 7.661 8.380 -0.065 0.000 0.493 70 P HA 0.056 4.459 4.420 -0.029 0.000 0.280 70 P C 0.171 177.460 177.300 -0.020 0.000 1.300 70 P CA 0.295 63.378 63.100 -0.028 0.000 0.785 70 P CB -0.687 30.996 31.700 -0.027 0.000 0.874 71 G N 3.795 112.588 108.800 -0.011 0.000 2.205 71 G HA2 -0.276 3.686 3.960 0.003 0.000 0.180 71 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.180 71 G C -1.152 173.757 174.900 0.015 0.000 1.004 71 G CA -0.375 44.725 45.100 0.001 0.000 0.670 71 G HN 0.394 8.678 8.290 -0.011 0.000 0.496 72 A N 0.782 123.611 122.820 0.015 0.000 2.404 72 A HA 0.050 4.409 4.320 0.065 0.000 0.273 72 A C -0.798 176.835 177.584 0.083 0.000 1.144 72 A CA -0.003 52.067 52.037 0.055 0.000 0.806 72 A CB 0.042 19.065 19.000 0.038 0.000 1.080 72 A HN -0.603 7.545 8.150 -0.003 0.000 0.509 73 S N 2.941 118.696 115.700 0.092 0.000 2.618 73 S HA 0.044 4.555 4.470 0.068 0.000 0.242 73 S C -0.007 174.657 174.600 0.107 0.000 0.972 73 S CA -0.090 58.159 58.200 0.082 0.000 1.004 73 S CB -0.372 62.865 63.200 0.062 0.000 0.778 73 S HN 0.665 9.031 8.310 0.093 0.000 0.459 74 A N 0.812 123.727 122.820 0.158 0.000 2.535 74 A HA 0.210 4.603 4.320 0.122 0.000 0.273 74 A C -0.799 176.889 177.584 0.172 0.000 1.267 74 A CA -0.810 51.326 52.037 0.164 0.000 0.940 74 A CB 0.042 19.158 19.000 0.192 0.000 1.101 74 A HN -0.535 7.740 8.150 0.190 -0.011 0.521 75 A N -0.174 122.734 122.820 0.147 0.000 2.377 75 A HA -0.091 4.315 4.320 0.143 0.000 0.274 75 A C -1.762 175.876 177.584 0.091 0.000 1.178 75 A CA -0.492 51.615 52.037 0.116 0.000 0.836 75 A CB -1.256 17.789 19.000 0.075 0.000 1.111 75 A HN -0.542 7.645 8.150 0.128 0.041 0.517 76 P HA -0.062 4.395 4.420 0.061 0.000 0.318 76 P C -1.725 175.617 177.300 0.070 0.000 1.309 76 P CA -0.650 62.475 63.100 0.042 0.000 0.736 76 P CB 0.919 32.614 31.700 -0.009 0.000 1.440 77 C N -0.668 118.676 119.300 0.073 0.000 2.949 77 C HA 0.240 4.736 4.460 0.059 0.000 0.306 77 C C -0.786 174.238 174.990 0.056 0.000 1.045 77 C CA -0.487 58.572 59.018 0.067 0.000 1.414 77 C CB 0.008 27.796 27.740 0.079 0.000 1.854 77 C HN 0.064 8.338 8.230 0.072 0.000 0.487 78 c N 9.167 127.795 118.600 0.046 0.000 2.563 78 c HA 0.030 4.821 4.570 0.040 -0.197 0.411 78 c C -0.491 173.612 174.090 0.022 0.000 1.386 78 c CA 0.903 57.253 56.329 0.035 0.000 1.703 78 c CB -1.111 41.420 42.510 0.034 0.000 2.596 78 c HN 0.618 8.875 8.230 0.045 0.000 0.605 79 V N 3.445 123.370 119.914 0.018 0.000 3.112 79 V HA 0.477 4.612 4.120 0.026 0.000 0.310 79 V C -3.110 172.995 176.094 0.018 0.000 1.364 79 V CA -3.505 58.810 62.300 0.025 0.000 1.058 79 V CB 1.173 33.021 31.823 0.042 0.000 1.079 79 V HN -0.571 7.626 8.190 0.013 0.000 0.463 80 P HA 0.260 4.795 4.420 0.027 -0.098 0.280 80 P C -1.170 176.148 177.300 0.031 0.000 1.386 80 P CA -0.848 62.274 63.100 0.037 0.000 0.899 80 P CB -0.529 31.209 31.700 0.062 0.000 1.098 81 Q N 6.356 126.164 119.800 0.014 0.000 1.946 81 Q HA -0.236 4.113 4.340 0.016 0.000 0.199 81 Q C -0.336 175.675 176.000 0.018 0.000 0.979 81 Q CA 1.559 57.368 55.803 0.010 0.000 0.834 81 Q CB 0.456 29.188 28.738 -0.010 0.000 0.899 81 Q HN 0.285 8.557 8.270 0.003 0.000 0.431 82 A N -1.844 120.985 122.820 0.015 0.000 2.310 82 A HA 0.281 4.616 4.320 0.025 0.000 0.299 82 A C -1.858 175.750 177.584 0.040 0.000 1.147 82 A CA -0.654 51.398 52.037 0.024 0.000 0.818 82 A CB 1.315 20.325 19.000 0.016 0.000 1.096 82 A HN -0.566 7.588 8.150 0.007 0.000 0.495 83 L N 0.338 121.590 121.223 0.048 0.000 2.177 83 L HA 0.833 5.317 4.340 0.073 -0.100 0.255 83 L C -0.491 176.419 176.870 0.067 0.000 1.065 83 L CA -1.166 53.713 54.840 0.066 0.000 0.982 83 L CB 4.011 46.114 42.059 0.073 0.000 1.559 83 L HN 0.349 8.604 8.230 0.043 0.000 0.492 84 E N -2.563 117.686 120.200 0.082 0.000 2.433 84 E HA 0.441 4.830 4.350 0.065 0.000 0.278 84 E C -2.899 173.750 176.600 0.082 0.000 0.976 84 E CA -2.795 53.653 56.400 0.079 0.000 0.793 84 E CB 3.556 33.308 29.700 0.087 0.000 1.311 84 E HN -0.206 8.135 8.360 0.096 0.077 0.460 85 P HA 0.490 5.103 4.420 0.071 -0.151 0.307 85 P C -1.217 176.120 177.300 0.062 0.000 1.306 85 P CA -0.772 62.369 63.100 0.068 0.000 0.742 85 P CB 1.323 33.061 31.700 0.062 0.000 1.349 86 L N -3.269 117.987 121.223 0.056 0.000 2.737 86 L HA 0.467 4.832 4.340 0.043 0.000 0.261 86 L C -2.692 174.213 176.870 0.058 0.000 0.949 86 L CA -1.976 52.883 54.840 0.031 0.000 0.952 86 L CB 3.492 45.507 42.059 -0.072 0.000 1.337 86 L HN -0.086 8.185 8.230 0.068 0.000 0.430 87 P HA 0.432 5.119 4.420 0.055 -0.234 0.280 87 P C -1.242 176.081 177.300 0.038 0.000 1.300 87 P CA -0.774 62.357 63.100 0.052 0.000 0.785 87 P CB -0.249 31.479 31.700 0.047 0.000 0.874 88 I N -0.733 119.852 120.570 0.026 0.000 3.730 88 I HA 0.548 4.769 4.170 -0.068 -0.092 0.273 88 I C -2.169 173.915 176.117 -0.055 0.000 1.166 88 I CA -2.781 58.491 61.300 -0.047 0.000 1.156 88 I CB 4.067 41.986 38.000 -0.134 0.000 1.385 88 I HN -0.194 8.051 8.210 0.059 0.000 0.486 89 V N -2.681 117.181 119.914 -0.086 0.000 2.719 89 V HA 0.434 4.537 4.120 -0.334 -0.183 0.289 89 V C -1.348 174.700 176.094 -0.076 0.000 1.167 89 V CA -0.534 61.671 62.300 -0.160 0.000 0.929 89 V CB 1.667 33.448 31.823 -0.069 0.000 1.050 89 V HN -0.008 8.097 8.190 -0.141 0.000 0.448 90 Y N 3.919 124.136 120.300 -0.139 0.000 2.772 90 Y HA 0.465 5.039 4.550 0.040 0.000 0.324 90 Y C -2.449 173.423 175.900 -0.045 0.000 1.169 90 Y CA -3.235 54.838 58.100 -0.045 0.000 1.198 90 Y CB 1.569 39.980 38.460 -0.082 0.000 1.402 90 Y HN 0.422 7.953 8.280 -1.248 0.000 0.577 91 Y N -2.879 117.524 120.300 0.172 0.000 2.421 91 Y HA 0.523 5.236 4.550 -0.023 -0.177 0.339 91 Y C 0.200 176.184 175.900 0.139 0.000 0.996 91 Y CA -1.067 57.072 58.100 0.064 0.000 1.046 91 Y CB 3.495 41.960 38.460 0.008 0.000 1.226 91 Y HN 0.109 8.690 8.280 0.502 0.000 0.445 92 V N 5.635 125.665 119.914 0.193 0.000 2.270 92 V HA 0.125 4.359 4.120 0.190 0.000 0.263 92 V C 0.662 176.837 176.094 0.135 0.000 1.066 92 V CA -1.483 60.916 62.300 0.166 0.000 0.857 92 V CB -2.325 29.568 31.823 0.118 0.000 1.099 92 V HN 0.362 8.590 8.190 0.064 0.000 0.476 93 G N 9.963 118.844 108.800 0.135 0.000 5.306 93 G HA2 -0.425 3.579 3.960 0.074 0.000 0.318 93 G HA3 -0.425 3.580 3.960 0.075 0.000 0.318 93 G C 0.300 175.269 174.900 0.115 0.000 1.413 93 G CA 1.461 46.618 45.100 0.095 0.000 0.981 93 G HN -0.058 8.321 8.290 0.148 0.000 0.788 94 R N 0.310 120.892 120.500 0.137 0.000 2.526 94 R HA 0.093 4.529 4.340 0.159 0.000 0.346 94 R C -0.901 175.549 176.300 0.250 0.000 0.926 94 R CA -0.490 55.709 56.100 0.165 0.000 1.147 94 R CB 2.314 32.660 30.300 0.076 0.000 1.629 94 R HN -0.195 8.117 8.270 0.113 0.026 0.516 95 K N 2.803 123.297 120.400 0.156 0.000 2.201 95 K HA 0.434 4.773 4.320 0.031 0.000 0.278 95 K C -2.288 174.140 176.600 -0.287 0.000 1.027 95 K CA -2.660 53.631 56.287 0.006 0.000 0.909 95 K CB 1.601 34.081 32.500 -0.033 0.000 1.062 95 K HN -0.585 7.741 8.250 0.128 0.000 0.465 96 P HA 0.413 3.485 4.420 -2.452 -0.123 0.279 96 P C -0.830 176.057 177.300 -0.688 0.000 1.239 96 P CA -0.583 61.802 63.100 -1.191 0.000 0.789 96 P CB 0.860 32.130 31.700 -0.717 0.000 0.933 97 K N 3.402 123.324 120.400 -0.797 0.000 2.637 97 K HA 0.281 4.335 4.320 -0.443 0.000 0.248 97 K C -1.769 174.352 176.600 -0.799 0.000 0.971 97 K CA -0.588 55.292 56.287 -0.678 0.000 0.858 97 K CB 3.351 35.442 32.500 -0.681 0.000 1.170 97 K HN 0.369 8.022 8.250 -0.995 0.000 0.443 98 V N 4.893 124.547 119.914 -0.434 0.000 2.465 98 V HA 0.095 4.158 4.120 -0.322 -0.136 0.279 98 V C -0.295 175.713 176.094 -0.143 0.000 1.045 98 V CA -0.507 61.626 62.300 -0.279 0.000 0.938 98 V CB 0.758 32.490 31.823 -0.152 0.000 0.986 98 V HN 0.312 8.309 8.190 -0.322 0.000 0.467 99 E N 6.274 126.475 120.200 0.002 0.000 2.475 99 E HA 0.375 4.768 4.350 0.072 0.000 0.221 99 E C -1.883 174.787 176.600 0.117 0.000 0.793 99 E CA -2.621 53.856 56.400 0.128 0.000 0.922 99 E CB 3.839 33.748 29.700 0.347 0.000 1.778 99 E HN -0.211 8.163 8.360 0.024 0.000 0.392 100 Q N -0.631 119.248 119.800 0.132 0.000 3.412 100 Q HA 0.316 4.847 4.340 0.092 -0.136 0.219 100 Q C -0.756 175.312 176.000 0.114 0.000 0.913 100 Q CA -1.131 54.733 55.803 0.101 0.000 0.722 100 Q CB 0.664 29.445 28.738 0.072 0.000 1.385 100 Q HN 0.305 8.667 8.270 0.152 0.000 0.461 101 L N 2.512 123.818 121.223 0.139 0.000 2.581 101 L HA -0.158 4.278 4.340 0.161 0.000 0.299 101 L C 0.080 177.014 176.870 0.107 0.000 1.261 101 L CA 1.273 56.204 54.840 0.152 0.000 0.866 101 L CB 0.493 42.674 42.059 0.204 0.000 1.113 101 L HN -0.376 7.942 8.230 0.147 0.000 0.514 102 S N 0.543 116.302 115.700 0.098 0.000 2.462 102 S HA -0.039 4.474 4.470 0.072 0.000 0.294 102 S C -0.338 174.311 174.600 0.082 0.000 1.144 102 S CA -0.082 58.164 58.200 0.077 0.000 1.088 102 S CB 0.991 64.228 63.200 0.062 0.000 1.009 102 S HN 0.046 8.418 8.310 0.104 0.000 0.484 103 N N 2.315 121.061 118.700 0.077 0.000 2.747 103 N HA -0.307 4.582 4.740 0.079 -0.102 0.249 103 N C -0.501 175.071 175.510 0.102 0.000 1.107 103 N CA 1.908 55.007 53.050 0.082 0.000 0.707 103 N CB -1.360 37.170 38.487 0.073 0.000 1.054 103 N HN 0.572 8.994 8.380 0.071 0.000 0.555 104 M N -2.137 117.523 119.600 0.100 0.000 2.495 104 M HA -0.030 4.529 4.480 0.131 0.000 0.237 104 M C -2.247 174.155 176.300 0.170 0.000 1.131 104 M CA 0.850 56.209 55.300 0.098 0.000 1.032 104 M CB 0.809 33.419 32.600 0.015 0.000 1.513 104 M HN -0.143 8.181 8.290 0.087 0.019 0.488 105 I N -3.596 117.083 120.570 0.181 0.000 3.042 105 I HA 0.229 4.613 4.170 0.356 0.000 0.310 105 I C -1.806 174.403 176.117 0.153 0.000 1.117 105 I CA -1.626 59.821 61.300 0.244 0.000 1.003 105 I CB 4.907 43.050 38.000 0.238 0.000 1.228 105 I HN -0.377 7.838 8.210 0.134 0.075 0.443 106 V N 2.287 122.281 119.914 0.134 0.000 2.483 106 V HA 0.115 4.290 4.120 0.092 0.000 0.295 106 V C -0.691 175.455 176.094 0.086 0.000 1.035 106 V CA -0.776 61.585 62.300 0.102 0.000 0.896 106 V CB 1.488 33.375 31.823 0.107 0.000 0.986 106 V HN -0.073 8.200 8.190 0.139 0.000 0.447 107 R N 5.668 126.208 120.500 0.066 0.000 2.453 107 R HA 0.234 4.610 4.340 0.060 0.000 0.233 107 R C -1.269 175.054 176.300 0.038 0.000 0.895 107 R CA -0.832 55.300 56.100 0.053 0.000 1.028 107 R CB 2.533 32.859 30.300 0.044 0.000 1.255 107 R HN 0.604 8.910 8.270 0.059 0.000 0.571 108 S N -4.534 111.182 115.700 0.028 0.000 2.604 108 S HA 0.209 4.684 4.470 0.007 0.000 0.296 108 S C -2.362 172.230 174.600 -0.013 0.000 1.097 108 S CA -0.088 58.113 58.200 0.001 0.000 0.883 108 S CB 0.795 63.983 63.200 -0.019 0.000 1.081 108 S HN -0.671 7.659 8.310 0.034 0.000 0.448 109 c N 3.108 121.687 118.600 -0.035 0.000 2.401 109 c HA 0.788 5.551 4.570 -0.018 -0.204 0.356 109 c C -1.399 172.645 174.090 -0.077 0.000 1.192 109 c CA -0.124 56.181 56.329 -0.040 0.000 2.028 109 c CB 2.687 45.173 42.510 -0.040 0.000 2.344 109 c HN 0.519 8.724 8.230 -0.042 0.000 0.525 110 K N 0.569 120.937 120.400 -0.054 0.000 2.071 110 K HA 0.310 4.548 4.320 -0.136 0.000 0.308 110 K C -2.501 174.085 176.600 -0.023 0.000 0.953 110 K CA -0.927 55.317 56.287 -0.071 0.000 0.746 110 K CB 3.229 35.698 32.500 -0.052 0.000 3.469 110 K HN 0.595 8.829 8.250 -0.025 0.000 1.213 111 c N -1.191 117.409 118.600 0.000 0.000 3.171 111 c HA 0.285 4.878 4.570 0.038 0.000 0.336 111 c C -1.502 172.614 174.090 0.043 0.000 1.035 111 c CA -0.706 55.641 56.329 0.030 0.000 1.361 111 c CB 0.205 42.738 42.510 0.039 0.000 1.804 111 c HN 0.135 8.361 8.230 -0.005 0.000 0.535 112 S N 0.000 115.735 115.700 0.058 0.000 2.498 112 S HA 0.000 4.521 4.470 0.085 0.000 0.327 112 S CA 0.000 58.252 58.200 0.087 0.000 1.107 112 S CB 0.000 63.244 63.200 0.074 0.000 0.593 112 S HN 0.000 8.341 8.310 0.052 0.000 0.517