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 1klc_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 4.116 4.320 -0.340 0.000 0.244 1 A C 0.000 177.378 177.584 -0.343 0.000 1.274 1 A CA 0.000 51.787 52.037 -0.417 0.000 0.836 1 A CB 0.000 18.836 19.000 -0.274 0.000 0.831 2 L N 5.238 126.288 121.223 -0.288 0.000 2.657 2 L HA 0.340 4.702 4.340 0.037 0.000 0.239 2 L C -1.157 175.682 176.870 -0.051 0.000 1.215 2 L CA -1.090 53.685 54.840 -0.109 0.000 1.161 2 L CB -1.376 40.596 42.059 -0.146 0.000 1.436 2 L HN 0.285 8.324 8.230 -0.319 0.000 0.414 3 D N -0.719 119.666 120.400 -0.024 0.000 2.712 3 D HA 0.249 4.841 4.640 -0.081 0.000 0.252 3 D C 0.038 176.263 176.300 -0.124 0.000 1.123 3 D CA -1.654 52.304 54.000 -0.070 0.000 1.109 3 D CB 2.464 43.220 40.800 -0.073 0.000 1.313 3 D HN -0.640 7.699 8.370 0.030 0.049 0.629 4 T N -5.609 108.798 114.554 -0.245 0.000 3.194 4 T HA -0.142 3.777 4.350 -0.717 0.000 0.251 4 T C -0.107 174.345 174.700 -0.413 0.000 1.132 4 T CA 1.078 62.827 62.100 -0.586 0.000 1.028 4 T CB -0.486 67.945 68.868 -0.729 0.000 0.976 4 T HN 0.141 8.261 8.240 -0.200 0.000 0.535 5 N N 0.765 119.386 118.700 -0.132 0.000 2.499 5 N HA -0.005 4.741 4.740 0.011 0.000 0.182 5 N C 0.166 175.730 175.510 0.090 0.000 1.034 5 N CA 1.391 54.441 53.050 -0.000 0.000 0.882 5 N CB 0.984 39.479 38.487 0.014 0.000 1.125 5 N HN -0.325 8.113 8.380 -0.096 -0.115 0.436 6 Y N -0.123 120.167 120.300 -0.016 0.000 2.490 6 Y HA -0.027 4.545 4.550 0.037 0.000 0.285 6 Y C 0.661 176.605 175.900 0.073 0.000 1.117 6 Y CA 2.678 60.792 58.100 0.024 0.000 1.262 6 Y CB 0.907 39.362 38.460 -0.009 0.000 1.043 6 Y HN -0.689 7.867 8.280 0.167 -0.176 0.553 7 c N -2.160 116.430 118.600 -0.017 0.000 2.533 7 c HA 0.022 4.490 4.570 -0.170 0.000 0.272 7 c C 0.104 174.324 174.090 0.216 0.000 1.371 7 c CA 0.550 56.878 56.329 -0.002 0.000 1.758 7 c CB -1.039 41.519 42.510 0.081 0.000 1.972 7 c HN -0.831 7.401 8.230 0.055 0.031 0.522 8 F N -1.933 117.977 119.950 -0.066 0.000 2.777 8 F HA 0.114 4.625 4.527 -0.026 0.000 0.291 8 F C 0.218 175.980 175.800 -0.063 0.000 1.187 8 F CA -1.269 56.708 58.000 -0.038 0.000 1.406 8 F CB -1.888 37.110 39.000 -0.004 0.000 0.982 8 F HN 0.150 8.540 8.300 0.201 0.030 0.509 9 S N -0.791 114.934 115.700 0.042 0.000 3.248 9 S HA 0.157 4.629 4.470 0.003 0.000 0.173 9 S C 0.063 174.620 174.600 -0.071 0.000 0.749 9 S CA -0.261 57.921 58.200 -0.029 0.000 0.898 9 S CB 1.078 64.240 63.200 -0.065 0.000 1.027 9 S HN -0.251 7.937 8.310 -0.013 0.114 0.781 10 S N 0.961 116.583 115.700 -0.131 0.000 2.477 10 S HA 0.132 4.564 4.470 -0.063 0.000 0.261 10 S C -0.865 173.678 174.600 -0.094 0.000 1.197 10 S CA 0.242 58.383 58.200 -0.098 0.000 1.015 10 S CB 0.717 63.861 63.200 -0.094 0.000 1.077 10 S HN 0.030 8.213 8.310 -0.212 0.000 0.505 11 T N 0.854 115.367 114.554 -0.068 0.000 2.902 11 T HA 0.153 4.478 4.350 -0.042 0.000 0.283 11 T C -0.516 174.158 174.700 -0.044 0.000 1.009 11 T CA -0.302 61.770 62.100 -0.047 0.000 1.051 11 T CB 0.651 69.501 68.868 -0.031 0.000 0.999 11 T HN -0.027 8.180 8.240 -0.056 0.000 0.474 12 E N 2.874 123.059 120.200 -0.025 0.000 2.433 12 E HA 0.162 4.510 4.350 -0.003 0.000 0.278 12 E C -1.575 175.019 176.600 -0.009 0.000 0.976 12 E CA -1.256 55.142 56.400 -0.003 0.000 0.793 12 E CB 3.089 32.812 29.700 0.038 0.000 1.311 12 E HN -0.162 8.188 8.360 -0.017 0.000 0.460 13 K N -1.841 118.544 120.400 -0.025 0.000 2.556 13 K HA 0.018 4.321 4.320 -0.029 0.000 0.201 13 K C 0.534 177.100 176.600 -0.056 0.000 1.423 13 K CA 0.344 56.607 56.287 -0.040 0.000 1.010 13 K CB 1.462 33.931 32.500 -0.052 0.000 1.409 13 K HN 0.166 8.397 8.250 -0.032 0.000 0.538 14 N N 2.212 120.856 118.700 -0.093 0.000 2.216 14 N HA -0.199 4.491 4.740 -0.131 -0.029 0.258 14 N C -0.086 175.416 175.510 -0.013 0.000 1.262 14 N CA 1.627 54.598 53.050 -0.131 0.000 0.907 14 N CB 0.053 38.325 38.487 -0.359 0.000 0.977 14 N HN -0.380 7.933 8.380 -0.112 0.000 0.436 15 c N 3.110 121.754 118.600 0.073 0.000 2.612 15 c HA 0.021 4.761 4.570 0.066 -0.131 0.403 15 c C -0.579 173.657 174.090 0.242 0.000 1.056 15 c CA -0.127 56.307 56.329 0.175 0.000 1.256 15 c CB -2.921 39.764 42.510 0.293 0.000 1.741 15 c HN -0.035 8.190 8.230 -0.007 0.000 0.542 16 c N 9.708 128.374 118.600 0.110 0.000 2.364 16 c HA 0.376 5.060 4.570 0.192 0.000 0.324 16 c C -1.283 172.793 174.090 -0.023 0.000 1.234 16 c CA -1.031 55.368 56.329 0.116 0.000 1.417 16 c CB 2.373 44.963 42.510 0.133 0.000 2.101 16 c HN 0.267 8.489 8.230 0.023 0.022 0.466 17 V N 8.811 128.708 119.914 -0.028 0.000 2.540 17 V HA 0.117 4.323 4.120 -0.203 -0.208 0.297 17 V C -0.975 175.125 176.094 0.011 0.000 1.024 17 V CA 0.862 63.104 62.300 -0.097 0.000 1.105 17 V CB 0.936 32.698 31.823 -0.101 0.000 0.938 17 V HN 0.008 8.207 8.190 0.015 0.000 0.482 18 R N 6.384 126.882 120.500 -0.003 0.000 2.828 18 R HA 0.356 4.981 4.340 0.475 0.000 0.264 18 R C -1.445 175.319 176.300 0.774 0.000 1.022 18 R CA -2.260 54.076 56.100 0.393 0.000 1.021 18 R CB 3.722 34.193 30.300 0.286 0.000 1.163 18 R HN 0.017 8.064 8.270 -0.372 0.000 0.494 19 Q N 0.871 121.077 119.800 0.677 0.000 2.337 19 Q HA -0.073 4.972 4.340 0.802 -0.223 0.270 19 Q C -0.616 175.533 176.000 0.248 0.000 1.002 19 Q CA 1.145 57.241 55.803 0.487 0.000 0.888 19 Q CB 0.702 29.459 28.738 0.030 0.000 1.222 19 Q HN 0.292 8.830 8.270 0.448 0.000 0.400 20 L N 3.586 124.857 121.223 0.080 0.000 2.980 20 L HA 0.166 4.273 4.340 -0.388 0.000 0.314 20 L C -2.337 174.344 176.870 -0.314 0.000 1.303 20 L CA -0.810 53.852 54.840 -0.296 0.000 0.785 20 L CB 0.434 42.161 42.059 -0.554 0.000 1.190 20 L HN 0.040 8.374 8.230 0.174 0.000 0.567 21 Y N 2.337 122.427 120.300 -0.350 0.000 2.895 21 Y HA -0.131 4.245 4.550 -0.658 -0.221 0.334 21 Y C -0.745 174.849 175.900 -0.509 0.000 1.261 21 Y CA 1.174 58.970 58.100 -0.508 0.000 1.560 21 Y CB -0.022 38.165 38.460 -0.455 0.000 1.253 21 Y HN -0.504 7.761 8.280 -0.026 0.000 0.582 22 I N 8.111 127.976 120.570 -1.175 0.000 2.410 22 I HA 0.076 4.029 4.170 -0.362 0.000 0.286 22 I C -1.527 174.177 176.117 -0.688 0.000 1.009 22 I CA -1.176 59.695 61.300 -0.715 0.000 1.111 22 I CB 1.999 39.575 38.000 -0.707 0.000 1.262 22 I HN 0.167 7.251 8.210 -1.876 0.000 0.443 23 D N 8.211 128.534 120.400 -0.128 0.000 2.435 23 D HA 0.048 4.850 4.640 0.126 -0.087 0.230 23 D C 1.488 177.774 176.300 -0.023 0.000 1.215 23 D CA -1.250 52.800 54.000 0.083 0.000 0.947 23 D CB 0.083 41.013 40.800 0.216 0.000 1.048 23 D HN -0.229 8.296 8.370 -0.018 -0.166 0.512 24 F N 6.173 126.078 119.950 -0.075 0.000 2.083 24 F HA -0.675 3.689 4.527 -0.273 0.000 0.280 24 F C 1.380 177.165 175.800 -0.026 0.000 1.078 24 F CA 4.244 62.181 58.000 -0.105 0.000 1.335 24 F CB -0.217 38.769 39.000 -0.024 0.000 0.935 24 F HN -0.490 7.623 8.300 -0.311 0.000 0.498 25 R N -3.501 117.142 120.500 0.238 0.000 2.112 25 R HA -0.212 4.184 4.340 0.213 0.072 0.216 25 R C 2.571 178.932 176.300 0.102 0.000 1.080 25 R CA 2.201 58.406 56.100 0.175 0.000 0.996 25 R CB 0.067 30.459 30.300 0.154 0.000 0.902 25 R HN -0.367 8.217 8.270 0.257 -0.160 0.449 26 K N -1.012 119.433 120.400 0.074 0.000 2.002 26 K HA -0.250 4.095 4.320 0.042 0.000 0.209 26 K C 1.179 177.784 176.600 0.009 0.000 1.048 26 K CA 2.847 59.157 56.287 0.039 0.000 0.930 26 K CB -0.123 32.397 32.500 0.033 0.000 0.714 26 K HN -0.531 8.026 8.250 0.093 -0.251 0.438 27 D N -2.801 117.581 120.400 -0.030 0.000 2.320 27 D HA -0.076 4.533 4.640 -0.052 0.000 0.228 27 D C 1.542 177.799 176.300 -0.071 0.000 0.978 27 D CA 2.445 56.401 54.000 -0.074 0.000 0.905 27 D CB 0.942 41.653 40.800 -0.148 0.000 1.051 27 D HN -0.416 7.932 8.370 -0.037 0.000 0.471 28 L N -3.355 117.791 121.223 -0.129 0.000 2.446 28 L HA 0.182 4.493 4.340 -0.049 0.000 0.219 28 L C 1.214 178.169 176.870 0.143 0.000 1.116 28 L CA 0.178 54.952 54.840 -0.110 0.000 0.844 28 L CB 0.941 42.626 42.059 -0.625 0.000 0.970 28 L HN -0.460 7.661 8.230 -0.182 0.000 0.457 29 G N -2.176 106.716 108.800 0.152 0.000 2.180 29 G HA2 -0.341 3.810 3.960 0.182 0.000 0.263 29 G HA3 -0.341 3.736 3.960 0.196 0.000 0.263 29 G C 0.343 175.476 174.900 0.389 0.000 0.989 29 G CA 0.627 45.862 45.100 0.225 0.000 0.692 29 G HN -0.387 7.781 8.290 0.084 0.173 0.526 30 W N -0.794 120.633 121.300 0.210 0.000 2.493 30 W HA -0.247 4.602 4.660 0.315 0.000 0.337 30 W C -0.225 176.382 176.519 0.147 0.000 1.234 30 W CA 0.192 57.691 57.345 0.256 0.000 1.286 30 W CB -0.648 29.009 29.460 0.328 0.000 1.188 30 W HN -0.370 8.025 8.180 0.479 0.072 0.564 31 K N 3.183 123.781 120.400 0.331 0.000 2.360 31 K HA 0.142 4.563 4.320 0.169 0.000 0.196 31 K C 0.219 176.919 176.600 0.166 0.000 1.049 31 K CA 0.561 56.967 56.287 0.198 0.000 1.049 31 K CB 0.605 33.206 32.500 0.168 0.000 0.881 31 K HN 0.183 8.649 8.250 0.359 0.000 0.542 32 W N -2.657 118.634 121.300 -0.015 0.000 3.256 32 W HA 0.042 4.703 4.660 0.001 0.000 0.269 32 W C -2.204 174.311 176.519 -0.005 0.000 1.310 32 W CA -0.772 56.535 57.345 -0.063 0.000 1.673 32 W CB -0.044 29.272 29.460 -0.241 0.000 1.115 32 W HN -0.454 7.958 8.180 0.387 0.000 0.686 33 I N -0.618 119.515 120.570 -0.729 0.000 2.465 33 I HA -0.106 3.682 4.170 -0.638 0.000 0.291 33 I C -1.963 173.953 176.117 -0.334 0.000 1.014 33 I CA -1.254 59.552 61.300 -0.823 0.000 1.093 33 I CB 2.169 39.292 38.000 -1.461 0.000 1.267 33 I HN -0.801 7.062 8.210 -0.466 0.067 0.431 34 H N 7.686 126.611 119.070 -0.241 0.000 2.361 34 H HA 0.048 4.568 4.556 -0.061 0.000 0.308 34 H C -0.654 174.595 175.328 -0.132 0.000 1.053 34 H CA 0.925 56.916 56.048 -0.095 0.000 1.377 34 H CB 2.544 32.340 29.762 0.057 0.000 1.434 34 H HN 0.448 8.698 8.280 -0.050 0.000 0.548 35 E N -2.745 117.199 120.200 -0.426 0.000 2.343 35 E HA 0.541 4.659 4.350 -0.387 0.000 0.270 35 E C -2.789 173.650 176.600 -0.268 0.000 0.895 35 E CA -3.558 52.605 56.400 -0.394 0.000 0.767 35 E CB 3.673 33.180 29.700 -0.321 0.000 1.248 35 E HN -0.572 7.666 8.360 -0.202 0.000 0.440 36 P HA 0.149 4.529 4.420 -0.067 0.000 0.277 36 P C -0.910 176.463 177.300 0.121 0.000 1.271 36 P CA -0.909 62.203 63.100 0.018 0.000 0.795 36 P CB 1.286 33.077 31.700 0.151 0.000 1.101 37 K N -3.267 117.217 120.400 0.139 0.000 2.103 37 K HA -0.264 4.140 4.320 0.140 0.000 0.207 37 K C 0.870 177.721 176.600 0.419 0.000 1.048 37 K CA 2.857 59.273 56.287 0.214 0.000 0.930 37 K CB 0.518 33.111 32.500 0.156 0.000 0.716 37 K HN 0.124 8.431 8.250 0.095 0.000 0.444 38 G N -6.925 102.105 108.800 0.382 0.000 2.677 38 G HA2 0.242 4.138 3.960 -0.242 0.000 0.283 38 G HA3 0.242 4.106 3.960 -0.245 -0.050 0.283 38 G C -2.475 172.361 174.900 -0.106 0.000 1.221 38 G CA -0.490 44.584 45.100 -0.042 0.000 0.851 38 G HN -0.750 7.737 8.290 0.352 0.014 0.504 39 Y N -6.687 112.915 120.300 -1.165 0.000 2.972 39 Y HA 0.172 4.596 4.550 -0.209 0.000 0.387 39 Y C -2.843 172.597 175.900 -0.766 0.000 1.212 39 Y CA -1.473 56.272 58.100 -0.593 0.000 1.147 39 Y CB 0.482 38.789 38.460 -0.255 0.000 1.561 39 Y HN -0.484 6.534 8.280 -2.104 0.000 0.454 40 H N 0.287 119.128 119.070 -0.382 0.000 2.982 40 H HA 0.173 4.532 4.556 -0.328 0.000 0.261 40 H C -0.142 174.884 175.328 -0.504 0.000 1.603 40 H CA -1.245 54.607 56.048 -0.326 0.000 1.398 40 H CB -2.020 27.759 29.762 0.029 0.000 1.693 40 H HN 0.420 8.911 8.280 0.351 0.000 0.535 41 A N 2.640 124.823 122.820 -1.060 0.000 2.015 41 A HA -0.194 4.072 4.320 -0.090 0.000 0.219 41 A C -1.011 176.509 177.584 -0.107 0.000 1.163 41 A CA 1.130 52.808 52.037 -0.599 0.000 0.646 41 A CB 0.671 19.227 19.000 -0.742 0.000 0.806 41 A HN -0.551 6.707 8.150 -1.440 0.028 0.448 42 N N -5.507 113.165 118.700 -0.047 0.000 6.352 42 N HA -0.326 4.828 4.740 0.334 -0.214 0.401 42 N C -0.945 174.780 175.510 0.357 0.000 0.961 42 N CA 1.928 55.105 53.050 0.211 0.000 1.984 42 N CB -0.082 38.494 38.487 0.149 0.000 0.720 42 N HN -0.351 7.834 8.380 -0.155 0.102 0.534 43 F N -6.711 113.251 119.950 0.020 0.000 3.548 43 F HA 0.322 4.858 4.527 0.015 0.000 0.326 43 F C -2.626 173.195 175.800 0.036 0.000 1.036 43 F CA -1.159 56.852 58.000 0.019 0.000 0.820 43 F CB 0.449 39.455 39.000 0.010 0.000 1.590 43 F HN -0.208 8.406 8.300 0.523 0.000 0.460 44 c N -0.566 117.763 118.600 -0.451 0.000 2.712 44 c HA 0.491 4.737 4.570 -0.540 0.000 0.308 44 c C -1.328 172.422 174.090 -0.567 0.000 1.201 44 c CA -1.194 54.836 56.329 -0.498 0.000 1.554 44 c CB 2.733 45.147 42.510 -0.159 0.000 2.117 44 c HN 0.053 8.210 8.230 -0.122 0.000 0.480 45 L N 1.521 122.480 121.223 -0.441 0.000 2.424 45 L HA 0.240 4.488 4.340 -0.153 0.000 0.258 45 L C -0.957 175.848 176.870 -0.109 0.000 0.995 45 L CA -0.811 53.884 54.840 -0.241 0.000 0.821 45 L CB 4.486 46.398 42.059 -0.246 0.000 1.383 45 L HN -0.109 7.899 8.230 -0.370 0.000 0.410 46 G N -1.281 107.488 108.800 -0.051 0.000 2.722 46 G HA2 -0.281 3.664 3.960 -0.024 0.000 0.686 46 G HA3 -0.281 4.070 3.960 -0.045 -0.419 0.686 46 G C -2.658 172.229 174.900 -0.022 0.000 1.282 46 G CA -1.058 44.022 45.100 -0.035 0.000 0.817 46 G HN 0.101 8.371 8.290 -0.032 0.000 0.605 47 P HA 0.405 4.834 4.420 0.015 0.000 0.318 47 P C -1.553 175.722 177.300 -0.042 0.000 1.309 47 P CA -1.239 61.853 63.100 -0.013 0.000 0.736 47 P CB 1.158 32.849 31.700 -0.014 0.000 1.440 48 c N -7.808 110.763 118.600 -0.049 0.000 3.173 48 c HA 0.513 4.911 4.570 -0.287 0.000 0.310 48 c C -1.968 172.008 174.090 -0.190 0.000 1.306 48 c CA -3.132 53.128 56.329 -0.114 0.000 1.426 48 c CB 1.327 43.936 42.510 0.165 0.000 1.800 48 c HN -0.073 8.141 8.230 -0.027 0.000 0.470 49 P HA 0.097 4.141 4.420 -0.627 0.000 0.333 49 P C -0.438 176.664 177.300 -0.330 0.000 1.343 49 P CA -0.356 62.404 63.100 -0.565 0.000 0.761 49 P CB 1.123 32.380 31.700 -0.738 0.000 1.701 50 Y N -3.762 116.562 120.300 0.040 0.000 2.205 50 Y HA -0.024 4.555 4.550 0.048 0.000 0.292 50 Y C 1.404 177.371 175.900 0.111 0.000 1.119 50 Y CA 1.408 59.546 58.100 0.064 0.000 1.117 50 Y CB -0.785 37.705 38.460 0.050 0.000 1.037 50 Y HN -0.193 7.150 8.280 -1.561 0.000 0.510 51 I N -5.920 114.809 120.570 0.264 0.000 3.620 51 I HA -0.028 4.249 4.170 0.178 0.000 0.305 51 I C -0.060 176.223 176.117 0.277 0.000 1.243 51 I CA -0.195 61.240 61.300 0.224 0.000 1.196 51 I CB -1.161 36.961 38.000 0.205 0.000 1.004 51 I HN -0.588 7.772 8.210 0.250 0.000 0.487 52 W N 2.262 123.532 121.300 -0.051 0.000 1.438 52 W HA -0.063 4.551 4.660 -0.077 0.000 0.455 52 W C -1.046 175.446 176.519 -0.046 0.000 0.656 52 W CA -1.042 56.263 57.345 -0.067 0.000 2.049 52 W CB -1.244 28.165 29.460 -0.086 0.000 1.683 52 W HN -0.498 7.761 8.180 0.332 0.121 0.228 53 S N -0.703 114.941 115.700 -0.094 0.000 3.275 53 S HA -0.417 3.998 4.470 -0.091 0.000 0.385 53 S C -1.068 173.520 174.600 -0.021 0.000 0.887 53 S CA 0.321 58.454 58.200 -0.113 0.000 1.346 53 S CB -0.919 62.141 63.200 -0.234 0.000 0.955 53 S HN -0.048 8.156 8.310 -0.086 0.055 0.587 54 L N 1.251 122.488 121.223 0.024 0.000 2.367 54 L HA -0.060 4.310 4.340 0.052 0.000 0.275 54 L C 0.033 176.917 176.870 0.024 0.000 1.129 54 L CA 0.480 55.344 54.840 0.040 0.000 0.839 54 L CB 0.440 42.531 42.059 0.053 0.000 1.133 54 L HN -0.213 8.034 8.230 0.029 0.000 0.453 55 D N 4.943 125.361 120.400 0.031 0.000 2.232 55 D HA 0.035 4.683 4.640 0.014 0.000 0.220 55 D C 0.406 176.731 176.300 0.042 0.000 0.982 55 D CA 1.640 55.657 54.000 0.029 0.000 0.892 55 D CB 0.997 41.818 40.800 0.034 0.000 1.040 55 D HN 0.748 9.141 8.370 0.040 0.000 0.463 56 T N -1.959 112.634 114.554 0.065 0.000 2.881 56 T HA 0.189 4.576 4.350 0.062 0.000 0.278 56 T C 1.080 175.829 174.700 0.081 0.000 0.982 56 T CA -1.359 60.790 62.100 0.082 0.000 0.989 56 T CB 2.648 71.590 68.868 0.124 0.000 1.058 56 T HN -0.489 7.796 8.240 0.075 0.000 0.529 57 Q N 2.160 122.011 119.800 0.086 0.000 2.167 57 Q HA -0.194 4.177 4.340 0.051 0.000 0.202 57 Q C 1.154 177.208 176.000 0.090 0.000 0.970 57 Q CA 3.304 59.151 55.803 0.073 0.000 0.855 57 Q CB -0.219 28.558 28.738 0.067 0.000 0.911 57 Q HN 0.643 8.963 8.270 0.084 0.000 0.438 58 Y N -1.655 118.658 120.300 0.021 0.000 2.639 58 Y HA -0.231 4.328 4.550 0.015 0.000 0.297 58 Y C 0.639 176.563 175.900 0.040 0.000 1.151 58 Y CA 1.173 59.284 58.100 0.019 0.000 1.335 58 Y CB -0.403 38.059 38.460 0.003 0.000 0.994 58 Y HN -0.508 7.905 8.280 0.244 0.013 0.548 59 S N -0.927 114.693 115.700 -0.132 0.000 2.414 59 S HA -0.234 4.043 4.470 -0.322 0.000 0.227 59 S C 1.155 175.684 174.600 -0.119 0.000 1.022 59 S CA 3.227 61.324 58.200 -0.171 0.000 0.958 59 S CB 0.176 63.375 63.200 -0.001 0.000 0.797 59 S HN -0.240 7.881 8.310 0.035 0.209 0.493 60 K N 1.181 121.551 120.400 -0.049 0.000 2.166 60 K HA -0.040 4.334 4.320 0.090 0.000 0.201 60 K C 1.796 178.401 176.600 0.007 0.000 1.052 60 K CA 2.530 58.835 56.287 0.030 0.000 0.969 60 K CB -0.199 32.330 32.500 0.049 0.000 0.761 60 K HN -0.651 7.477 8.250 -0.035 0.101 0.459 61 V N 0.990 120.871 119.914 -0.055 0.000 2.229 61 V HA -0.364 3.754 4.120 -0.003 0.000 0.243 61 V C 1.904 177.976 176.094 -0.037 0.000 1.042 61 V CA 3.203 65.483 62.300 -0.033 0.000 1.000 61 V CB -0.469 31.349 31.823 -0.009 0.000 0.637 61 V HN -0.615 7.530 8.190 -0.075 0.000 0.446 62 L N -0.513 120.567 121.223 -0.239 0.000 2.042 62 L HA -0.375 4.010 4.340 0.074 0.000 0.210 62 L C 1.217 178.108 176.870 0.034 0.000 1.076 62 L CA 3.356 58.103 54.840 -0.154 0.000 0.749 62 L CB -0.556 41.124 42.059 -0.632 0.000 0.893 62 L HN -0.631 7.306 8.230 -0.489 0.000 0.432 63 A N -2.057 120.756 122.820 -0.012 0.000 1.958 63 A HA -0.337 4.024 4.320 0.069 0.000 0.221 63 A C 2.197 179.972 177.584 0.318 0.000 1.178 63 A CA 2.824 54.940 52.037 0.131 0.000 0.642 63 A CB -0.709 18.394 19.000 0.172 0.000 0.816 63 A HN -0.444 7.621 8.150 -0.133 0.006 0.453 64 L N -3.679 117.740 121.223 0.327 0.000 2.298 64 L HA -0.186 4.505 4.340 0.584 0.000 0.209 64 L C 1.478 178.567 176.870 0.364 0.000 1.084 64 L CA 1.875 56.959 54.840 0.408 0.000 0.816 64 L CB 0.127 42.290 42.059 0.172 0.000 0.967 64 L HN -0.491 7.739 8.230 0.211 0.127 0.460 65 Y N 0.694 121.062 120.300 0.112 0.000 2.241 65 Y HA -0.530 4.043 4.550 0.038 0.000 0.286 65 Y C 1.514 177.480 175.900 0.111 0.000 1.166 65 Y CA 3.842 61.986 58.100 0.074 0.000 1.203 65 Y CB 0.041 38.527 38.460 0.043 0.000 0.977 65 Y HN 0.032 8.378 8.280 0.290 0.108 0.529 66 N N -3.092 115.701 118.700 0.155 0.000 2.333 66 N HA -0.091 4.612 4.740 -0.063 0.000 0.183 66 N C 1.460 176.989 175.510 0.032 0.000 1.030 66 N CA 1.966 55.046 53.050 0.051 0.000 0.867 66 N CB 0.810 39.368 38.487 0.118 0.000 1.027 66 N HN -0.451 8.064 8.380 0.259 0.020 0.435 67 Q N -2.227 117.637 119.800 0.105 0.000 2.443 67 Q HA -0.200 4.139 4.340 -0.001 0.000 0.213 67 Q C 1.163 177.137 176.000 -0.044 0.000 0.982 67 Q CA 2.143 57.985 55.803 0.064 0.000 0.894 67 Q CB 0.020 28.908 28.738 0.249 0.000 0.947 67 Q HN -0.588 7.784 8.270 0.170 0.000 0.480 68 H N -3.165 115.893 119.070 -0.020 0.000 2.476 68 H HA -0.000 4.536 4.556 -0.033 0.000 0.292 68 H C 0.035 175.297 175.328 -0.110 0.000 1.019 68 H CA 1.189 57.199 56.048 -0.064 0.000 1.330 68 H CB 1.472 31.181 29.762 -0.088 0.000 1.451 68 H HN -0.151 8.144 8.280 0.155 0.078 0.535 69 N N 0.673 119.335 118.700 -0.062 0.000 2.420 69 N HA 0.256 4.946 4.740 -0.083 0.000 0.249 69 N C -2.394 173.067 175.510 -0.082 0.000 1.033 69 N CA -2.293 50.684 53.050 -0.123 0.000 0.944 69 N CB -0.029 38.289 38.487 -0.282 0.000 1.113 69 N HN -0.670 7.572 8.380 -0.100 0.078 0.502 70 P HA 0.024 4.420 4.420 -0.040 0.000 0.277 70 P C 0.168 177.449 177.300 -0.031 0.000 1.354 70 P CA 0.044 63.120 63.100 -0.040 0.000 0.891 70 P CB -0.734 30.945 31.700 -0.034 0.000 1.058 71 G N 3.828 112.613 108.800 -0.025 0.000 2.155 71 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.130 71 G HA3 -0.256 3.698 3.960 -0.011 0.000 0.130 71 G C -1.582 173.317 174.900 -0.001 0.000 1.027 71 G CA -0.307 44.786 45.100 -0.011 0.000 0.705 71 G HN 0.335 8.609 8.290 -0.025 0.000 0.496 72 A N 0.297 123.115 122.820 -0.004 0.000 2.303 72 A HA 0.381 4.728 4.320 0.046 0.000 0.320 72 A C -1.159 176.460 177.584 0.058 0.000 1.192 72 A CA -0.711 51.343 52.037 0.030 0.000 0.821 72 A CB 1.349 20.343 19.000 -0.009 0.000 1.188 72 A HN -0.680 7.458 8.150 -0.019 0.000 0.492 73 S N 2.488 118.234 115.700 0.076 0.000 2.573 73 S HA 0.116 4.622 4.470 0.060 0.000 0.244 73 S C 0.258 174.922 174.600 0.107 0.000 0.984 73 S CA 0.319 58.563 58.200 0.074 0.000 1.001 73 S CB -0.004 63.229 63.200 0.055 0.000 0.788 73 S HN 0.593 8.951 8.310 0.079 0.000 0.456 74 A N 1.399 124.317 122.820 0.165 0.000 2.370 74 A HA 0.137 4.543 4.320 0.143 0.000 0.238 74 A C -0.506 177.199 177.584 0.201 0.000 1.289 74 A CA -0.629 51.523 52.037 0.193 0.000 0.885 74 A CB -0.376 18.784 19.000 0.267 0.000 0.961 74 A HN -0.360 7.878 8.150 0.187 0.024 0.499 75 A N -0.288 122.625 122.820 0.155 0.000 2.377 75 A HA -0.095 4.310 4.320 0.141 0.000 0.274 75 A C -1.632 176.017 177.584 0.108 0.000 1.178 75 A CA -0.536 51.572 52.037 0.119 0.000 0.836 75 A CB -1.300 17.738 19.000 0.064 0.000 1.111 75 A HN -0.629 7.551 8.150 0.128 0.046 0.517 76 P HA -0.029 4.474 4.420 0.139 0.000 0.318 76 P C -1.645 175.708 177.300 0.088 0.000 1.309 76 P CA -0.785 62.364 63.100 0.081 0.000 0.736 76 P CB 0.879 32.594 31.700 0.025 0.000 1.440 77 C N -0.409 118.945 119.300 0.091 0.000 2.919 77 C HA 0.184 4.679 4.460 0.059 0.000 0.337 77 C C -0.228 174.799 174.990 0.062 0.000 1.039 77 C CA -0.421 58.640 59.018 0.072 0.000 1.373 77 C CB 0.079 27.867 27.740 0.081 0.000 1.843 77 C HN 0.010 8.301 8.230 0.102 0.000 0.493 78 c N 9.194 127.822 118.600 0.047 0.000 2.563 78 c HA 0.014 4.777 4.570 0.059 -0.158 0.411 78 c C -0.690 173.415 174.090 0.026 0.000 1.386 78 c CA 0.600 56.954 56.329 0.042 0.000 1.703 78 c CB -0.957 41.572 42.510 0.031 0.000 2.596 78 c HN 0.423 8.678 8.230 0.040 0.000 0.605 79 V N 2.477 122.408 119.914 0.028 0.000 3.181 79 V HA 0.480 4.619 4.120 0.031 0.000 0.308 79 V C -2.710 173.399 176.094 0.025 0.000 1.214 79 V CA -4.079 58.240 62.300 0.032 0.000 1.053 79 V CB 1.997 33.848 31.823 0.045 0.000 1.069 79 V HN -0.814 7.343 8.190 0.031 0.052 0.441 80 P HA 0.216 4.767 4.420 0.020 -0.118 0.273 80 P C -1.178 176.139 177.300 0.029 0.000 1.428 80 P CA -0.724 62.397 63.100 0.035 0.000 0.995 80 P CB -0.503 31.234 31.700 0.061 0.000 1.286 81 Q N 6.354 126.163 119.800 0.014 0.000 1.941 81 Q HA -0.260 4.091 4.340 0.019 0.000 0.201 81 Q C -0.334 175.675 176.000 0.013 0.000 0.982 81 Q CA 1.623 57.434 55.803 0.012 0.000 0.839 81 Q CB 0.371 29.108 28.738 -0.002 0.000 0.904 81 Q HN 0.266 8.539 8.270 0.005 0.000 0.427 82 A N -1.062 121.761 122.820 0.005 0.000 2.327 82 A HA 0.130 4.458 4.320 0.013 0.000 0.283 82 A C -1.516 176.081 177.584 0.021 0.000 1.127 82 A CA -0.330 51.712 52.037 0.009 0.000 0.810 82 A CB 1.052 20.050 19.000 -0.003 0.000 1.066 82 A HN -0.573 7.574 8.150 -0.004 0.000 0.492 83 L N 0.522 121.764 121.223 0.032 0.000 2.242 83 L HA 0.697 5.154 4.340 0.053 -0.085 0.261 83 L C -0.221 176.679 176.870 0.050 0.000 1.052 83 L CA -1.300 53.569 54.840 0.049 0.000 0.972 83 L CB 3.638 45.733 42.059 0.061 0.000 1.562 83 L HN 0.244 8.492 8.230 0.029 0.000 0.509 84 E N -1.912 118.329 120.200 0.067 0.000 2.413 84 E HA 0.434 4.815 4.350 0.051 0.000 0.277 84 E C -2.965 173.677 176.600 0.070 0.000 0.958 84 E CA -2.734 53.705 56.400 0.065 0.000 0.779 84 E CB 3.684 33.427 29.700 0.072 0.000 1.278 84 E HN -0.002 8.327 8.360 0.082 0.080 0.456 85 P HA 0.364 4.942 4.420 0.064 -0.119 0.312 85 P C -1.296 176.034 177.300 0.050 0.000 1.307 85 P CA -0.672 62.464 63.100 0.060 0.000 0.738 85 P CB 1.384 33.118 31.700 0.057 0.000 1.422 86 L N -4.199 117.054 121.223 0.049 0.000 2.849 86 L HA 0.476 4.835 4.340 0.032 0.000 0.256 86 L C -3.094 173.812 176.870 0.060 0.000 0.951 86 L CA -1.773 53.083 54.840 0.025 0.000 1.003 86 L CB 2.924 44.937 42.059 -0.077 0.000 1.408 86 L HN -0.007 8.165 8.230 0.066 0.097 0.463 87 P HA 0.435 5.133 4.420 0.053 -0.246 0.274 87 P C -1.218 176.102 177.300 0.033 0.000 1.291 87 P CA -0.764 62.365 63.100 0.049 0.000 0.815 87 P CB -0.367 31.359 31.700 0.043 0.000 0.897 88 I N -0.745 119.838 120.570 0.022 0.000 3.786 88 I HA 0.524 4.737 4.170 -0.074 -0.088 0.267 88 I C -2.084 173.978 176.117 -0.091 0.000 1.209 88 I CA -2.771 58.497 61.300 -0.055 0.000 1.157 88 I CB 3.851 41.782 38.000 -0.115 0.000 1.399 88 I HN -0.195 8.050 8.210 0.058 0.000 0.502 89 V N -2.860 116.969 119.914 -0.142 0.000 2.719 89 V HA 0.364 4.387 4.120 -0.435 -0.164 0.289 89 V C -1.500 174.478 176.094 -0.193 0.000 1.167 89 V CA -0.411 61.739 62.300 -0.250 0.000 0.929 89 V CB 1.647 33.386 31.823 -0.139 0.000 1.050 89 V HN -0.017 8.068 8.190 -0.175 0.000 0.448 90 Y N 3.522 123.713 120.300 -0.183 0.000 2.805 90 Y HA 0.469 4.999 4.550 -0.034 0.000 0.321 90 Y C -2.406 173.418 175.900 -0.126 0.000 1.203 90 Y CA -3.123 54.914 58.100 -0.105 0.000 1.165 90 Y CB 1.565 39.960 38.460 -0.109 0.000 1.371 90 Y HN 0.217 7.648 8.280 -1.415 0.000 0.564 91 Y N -2.776 117.648 120.300 0.206 0.000 2.425 91 Y HA 0.169 4.727 4.550 0.013 0.000 0.344 91 Y C 0.071 176.077 175.900 0.177 0.000 0.969 91 Y CA -0.637 57.522 58.100 0.099 0.000 1.052 91 Y CB 3.488 41.970 38.460 0.035 0.000 1.215 91 Y HN 0.131 8.716 8.280 0.508 0.000 0.451 92 V N 5.152 125.213 119.914 0.246 0.000 2.257 92 V HA 0.166 4.414 4.120 0.214 0.000 0.269 92 V C 0.375 176.562 176.094 0.154 0.000 1.040 92 V CA -1.989 60.429 62.300 0.197 0.000 0.813 92 V CB -1.693 30.221 31.823 0.153 0.000 1.065 92 V HN 0.300 8.575 8.190 0.141 0.000 0.457 93 G N 8.688 117.574 108.800 0.144 0.000 5.206 93 G HA2 -0.403 3.602 3.960 0.075 0.000 0.328 93 G HA3 -0.403 3.604 3.960 0.078 0.000 0.328 93 G C 0.400 175.369 174.900 0.115 0.000 1.382 93 G CA 1.429 46.588 45.100 0.098 0.000 0.994 93 G HN 0.094 8.477 8.290 0.154 0.000 0.800 94 R N 0.573 121.152 120.500 0.132 0.000 2.526 94 R HA 0.095 4.526 4.340 0.151 0.000 0.346 94 R C -0.609 175.814 176.300 0.204 0.000 0.926 94 R CA -0.376 55.813 56.100 0.149 0.000 1.147 94 R CB 2.728 33.072 30.300 0.073 0.000 1.629 94 R HN -0.086 8.229 8.270 0.112 0.022 0.516 95 K N 2.784 123.270 120.400 0.144 0.000 2.240 95 K HA 0.444 4.787 4.320 0.038 0.000 0.271 95 K C -2.200 174.314 176.600 -0.143 0.000 1.018 95 K CA -2.857 53.448 56.287 0.030 0.000 0.874 95 K CB 1.485 33.984 32.500 -0.002 0.000 1.098 95 K HN -0.555 7.773 8.250 0.130 0.000 0.458 96 P HA 0.378 4.085 4.420 -1.443 -0.153 0.280 96 P C -0.882 176.091 177.300 -0.546 0.000 1.244 96 P CA -0.819 61.722 63.100 -0.932 0.000 0.784 96 P CB 0.713 31.825 31.700 -0.981 0.000 0.913 97 K N 3.681 123.693 120.400 -0.647 0.000 2.535 97 K HA 0.288 4.388 4.320 -0.367 0.000 0.250 97 K C -1.674 174.485 176.600 -0.735 0.000 0.948 97 K CA -0.774 55.185 56.287 -0.546 0.000 0.796 97 K CB 3.300 35.546 32.500 -0.423 0.000 1.216 97 K HN 0.363 8.121 8.250 -0.821 0.000 0.432 98 V N 4.065 123.725 119.914 -0.424 0.000 2.509 98 V HA 0.062 4.052 4.120 -0.402 -0.112 0.284 98 V C -0.125 175.867 176.094 -0.171 0.000 1.047 98 V CA -1.431 60.680 62.300 -0.315 0.000 0.952 98 V CB 0.135 31.855 31.823 -0.172 0.000 0.988 98 V HN 0.339 8.348 8.190 -0.301 0.000 0.469 99 E N 5.837 126.017 120.200 -0.033 0.000 2.475 99 E HA 0.384 4.774 4.350 0.067 0.000 0.221 99 E C -1.920 174.749 176.600 0.115 0.000 0.793 99 E CA -2.574 53.898 56.400 0.119 0.000 0.922 99 E CB 3.657 33.569 29.700 0.353 0.000 1.778 99 E HN -0.309 8.036 8.360 -0.026 0.000 0.392 100 Q N -0.798 119.084 119.800 0.135 0.000 3.412 100 Q HA 0.350 4.874 4.340 0.095 -0.127 0.219 100 Q C -0.603 175.468 176.000 0.120 0.000 0.913 100 Q CA -1.117 54.748 55.803 0.104 0.000 0.722 100 Q CB 0.578 29.358 28.738 0.071 0.000 1.385 100 Q HN 0.301 8.666 8.270 0.158 0.000 0.461 101 L N 2.507 123.821 121.223 0.153 0.000 2.581 101 L HA -0.198 4.245 4.340 0.171 0.000 0.299 101 L C -0.192 176.744 176.870 0.110 0.000 1.261 101 L CA 1.358 56.296 54.840 0.164 0.000 0.866 101 L CB 0.643 42.838 42.059 0.226 0.000 1.113 101 L HN -0.215 8.116 8.230 0.167 0.000 0.514 102 S N 1.286 117.046 115.700 0.099 0.000 2.525 102 S HA 0.031 4.543 4.470 0.069 0.000 0.290 102 S C -0.439 174.208 174.600 0.078 0.000 1.152 102 S CA -0.363 57.882 58.200 0.075 0.000 1.072 102 S CB 1.261 64.497 63.200 0.059 0.000 1.027 102 S HN 0.075 8.448 8.310 0.105 0.000 0.500 103 N N -0.230 118.512 118.700 0.070 0.000 2.714 103 N HA -0.308 4.494 4.740 0.070 -0.020 0.250 103 N C -0.830 174.736 175.510 0.094 0.000 1.117 103 N CA 1.767 54.862 53.050 0.075 0.000 0.719 103 N CB -1.014 37.514 38.487 0.069 0.000 1.081 103 N HN 0.511 8.929 8.380 0.063 0.000 0.557 104 M N -1.845 117.806 119.600 0.086 0.000 2.571 104 M HA -0.026 4.518 4.480 0.106 0.000 0.235 104 M C -2.118 174.245 176.300 0.106 0.000 1.216 104 M CA -0.464 54.875 55.300 0.064 0.000 0.979 104 M CB -0.289 32.311 32.600 -0.000 0.000 1.616 104 M HN -0.238 8.068 8.290 0.075 0.029 0.469 105 I N -3.649 117.019 120.570 0.165 0.000 3.149 105 I HA 0.156 4.567 4.170 0.402 0.000 0.310 105 I C -2.212 173.994 176.117 0.148 0.000 1.343 105 I CA -1.095 60.354 61.300 0.249 0.000 0.955 105 I CB 4.969 43.112 38.000 0.238 0.000 1.309 105 I HN -0.553 7.622 8.210 0.123 0.108 0.478 106 V N 1.055 121.043 119.914 0.124 0.000 2.769 106 V HA 0.211 4.371 4.120 0.067 0.000 0.312 106 V C -1.124 174.987 176.094 0.028 0.000 1.058 106 V CA -0.716 61.627 62.300 0.071 0.000 0.952 106 V CB 2.541 34.410 31.823 0.076 0.000 1.019 106 V HN -0.024 8.250 8.190 0.139 0.000 0.445 107 R N 2.558 123.059 120.500 0.001 0.000 2.527 107 R HA 0.218 4.524 4.340 -0.056 0.000 0.402 107 R C -1.400 174.869 176.300 -0.051 0.000 0.933 107 R CA -0.864 55.217 56.100 -0.032 0.000 1.171 107 R CB 2.469 32.763 30.300 -0.011 0.000 1.612 107 R HN 0.485 8.760 8.270 0.008 0.000 0.546 108 S N -4.548 111.124 115.700 -0.047 0.000 2.779 108 S HA 0.076 4.502 4.470 -0.073 0.000 0.311 108 S C -2.149 172.430 174.600 -0.035 0.000 0.807 108 S CA -0.137 58.031 58.200 -0.053 0.000 0.761 108 S CB 0.342 63.514 63.200 -0.048 0.000 0.974 108 S HN -0.430 7.861 8.310 -0.031 0.000 0.518 109 c N 4.117 122.693 118.600 -0.040 0.000 2.596 109 c HA 0.714 5.391 4.570 -0.009 -0.113 0.372 109 c C -0.235 173.842 174.090 -0.021 0.000 1.881 109 c CA -0.832 55.484 56.329 -0.022 0.000 1.902 109 c CB 1.973 44.468 42.510 -0.024 0.000 1.922 109 c HN 0.628 8.827 8.230 -0.052 0.000 0.495 110 K N -1.408 118.991 120.400 -0.001 0.000 2.082 110 K HA 0.126 4.430 4.320 -0.027 0.000 0.249 110 K C -2.424 174.199 176.600 0.038 0.000 0.674 110 K CA -0.365 55.923 56.287 0.001 0.000 0.532 110 K CB 2.895 35.397 32.500 0.004 0.000 1.458 110 K HN 0.489 8.819 8.250 0.009 -0.074 0.405 111 c N -0.537 118.091 118.600 0.046 0.000 3.354 111 c HA 0.365 4.979 4.570 0.073 0.000 0.314 111 c C -1.341 172.795 174.090 0.076 0.000 1.019 111 c CA -0.328 56.043 56.329 0.070 0.000 1.293 111 c CB -0.082 42.480 42.510 0.088 0.000 1.747 111 c HN 0.495 8.746 8.230 0.035 0.000 0.580 112 S N 0.000 115.751 115.700 0.084 0.000 2.498 112 S HA 0.000 4.535 4.470 0.108 0.000 0.327 112 S CA 0.000 58.266 58.200 0.110 0.000 1.107 112 S CB 0.000 63.249 63.200 0.082 0.000 0.593 112 S HN 0.000 8.354 8.310 0.074 0.000 0.517