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_A 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 3.879 4.320 -0.736 0.000 0.244 1 A C 0.000 177.293 177.584 -0.485 0.000 1.274 1 A CA 0.000 51.675 52.037 -0.603 0.000 0.836 1 A CB 0.000 18.794 19.000 -0.343 0.000 0.831 2 L N 1.301 122.260 121.223 -0.441 0.000 2.934 2 L HA 0.223 4.563 4.340 -0.001 0.000 0.233 2 L C -1.218 175.615 176.870 -0.063 0.000 1.358 2 L CA -1.012 53.701 54.840 -0.212 0.000 1.233 2 L CB -1.713 40.119 42.059 -0.378 0.000 1.594 2 L HN 0.502 8.420 8.230 -0.520 0.000 0.439 3 D N -1.567 118.845 120.400 0.021 0.000 2.440 3 D HA 0.251 4.899 4.640 0.013 0.000 0.258 3 D C 0.558 176.920 176.300 0.103 0.000 1.092 3 D CA -1.495 52.531 54.000 0.043 0.000 1.016 3 D CB 2.150 42.969 40.800 0.033 0.000 1.141 3 D HN -0.564 7.765 8.370 0.066 0.081 0.552 4 T N -4.882 109.734 114.554 0.103 0.000 3.163 4 T HA -0.211 4.258 4.350 0.197 0.000 0.260 4 T C 0.606 175.415 174.700 0.182 0.000 1.156 4 T CA 1.475 63.672 62.100 0.163 0.000 1.072 4 T CB -0.347 68.604 68.868 0.138 0.000 0.937 4 T HN 0.025 8.311 8.240 0.078 0.000 0.528 5 N N -0.922 117.864 118.700 0.143 0.000 2.454 5 N HA -0.088 4.728 4.740 0.126 0.000 0.177 5 N C -0.415 175.190 175.510 0.158 0.000 1.049 5 N CA 1.669 54.799 53.050 0.133 0.000 0.887 5 N CB 1.099 39.644 38.487 0.096 0.000 1.095 5 N HN -0.685 7.809 8.380 0.128 -0.038 0.446 6 Y N -1.648 118.677 120.300 0.042 0.000 2.448 6 Y HA -0.068 4.503 4.550 0.035 0.000 0.289 6 Y C 1.043 176.959 175.900 0.027 0.000 1.114 6 Y CA 2.548 60.665 58.100 0.029 0.000 1.235 6 Y CB 1.175 39.634 38.460 -0.001 0.000 1.045 6 Y HN -0.561 8.070 8.280 0.251 -0.200 0.554 7 c N -1.014 117.551 118.600 -0.058 0.000 2.466 7 c HA -0.127 4.245 4.570 -0.329 0.000 0.278 7 c C 1.691 175.573 174.090 -0.346 0.000 1.288 7 c CA 3.003 59.193 56.329 -0.231 0.000 1.722 7 c CB -1.225 41.207 42.510 -0.131 0.000 2.017 7 c HN -0.528 7.771 8.230 0.115 0.000 0.488 8 F N -1.955 117.939 119.950 -0.093 0.000 2.949 8 F HA -0.001 4.484 4.527 -0.071 0.000 0.291 8 F C -0.314 175.430 175.800 -0.093 0.000 1.214 8 F CA 0.485 58.441 58.000 -0.073 0.000 1.381 8 F CB -1.519 37.460 39.000 -0.034 0.000 1.066 8 F HN -0.133 8.269 8.300 0.170 0.000 0.520 9 S N -1.587 114.068 115.700 -0.076 0.000 2.930 9 S HA 0.147 4.620 4.470 0.004 0.000 0.253 9 S C -0.348 174.174 174.600 -0.130 0.000 1.083 9 S CA 0.448 58.604 58.200 -0.074 0.000 0.836 9 S CB 1.907 65.057 63.200 -0.084 0.000 0.814 9 S HN -0.481 7.587 8.310 -0.229 0.104 0.467 10 S N -0.986 114.558 115.700 -0.260 0.000 2.998 10 S HA 0.392 4.791 4.470 -0.118 0.000 0.323 10 S C -1.857 172.612 174.600 -0.217 0.000 1.141 10 S CA -0.604 57.477 58.200 -0.198 0.000 0.873 10 S CB 1.338 64.434 63.200 -0.175 0.000 1.315 10 S HN -0.609 7.454 8.310 -0.411 0.000 0.637 11 T N 1.382 115.845 114.554 -0.151 0.000 2.893 11 T HA 0.266 4.524 4.350 -0.154 0.000 0.279 11 T C -0.898 173.736 174.700 -0.109 0.000 0.991 11 T CA -0.590 61.432 62.100 -0.130 0.000 0.950 11 T CB 0.830 69.647 68.868 -0.086 0.000 1.223 11 T HN -0.102 8.071 8.240 -0.112 0.000 0.585 12 E N -0.583 119.562 120.200 -0.091 0.000 2.382 12 E HA 0.134 4.442 4.350 -0.069 0.000 0.280 12 E C -1.439 175.096 176.600 -0.109 0.000 1.161 12 E CA 0.100 56.456 56.400 -0.073 0.000 0.905 12 E CB 1.766 31.473 29.700 0.011 0.000 1.268 12 E HN 0.121 8.422 8.360 -0.097 0.000 0.426 13 K N -0.247 120.053 120.400 -0.165 0.000 2.425 13 K HA 0.196 4.440 4.320 -0.128 0.000 0.201 13 K C -0.358 176.111 176.600 -0.218 0.000 1.128 13 K CA 0.264 56.448 56.287 -0.170 0.000 1.000 13 K CB 0.485 32.881 32.500 -0.173 0.000 0.961 13 K HN 0.330 8.450 8.250 -0.218 0.000 0.555 14 N N 0.157 118.652 118.700 -0.342 0.000 2.431 14 N HA 0.123 4.661 4.740 -0.338 0.000 0.289 14 N C 0.307 175.760 175.510 -0.094 0.000 1.277 14 N CA -0.561 52.233 53.050 -0.428 0.000 0.972 14 N CB 0.491 38.242 38.487 -1.226 0.000 1.143 14 N HN -0.663 7.482 8.380 -0.392 0.000 0.578 15 c N 0.484 119.141 118.600 0.095 0.000 2.745 15 c HA -0.111 4.730 4.570 0.065 -0.231 0.402 15 c C 0.002 174.258 174.090 0.277 0.000 1.261 15 c CA 0.870 57.328 56.329 0.215 0.000 1.908 15 c CB -0.642 42.046 42.510 0.297 0.000 2.707 15 c HN -0.011 8.235 8.230 0.027 0.000 0.672 16 c N 7.899 126.545 118.600 0.077 0.000 3.158 16 c HA 0.133 4.773 4.570 0.116 0.000 0.428 16 c C -1.671 172.342 174.090 -0.129 0.000 0.985 16 c CA -0.316 56.031 56.329 0.031 0.000 1.240 16 c CB 1.925 44.437 42.510 0.002 0.000 1.615 16 c HN 0.105 8.325 8.230 -0.017 0.000 0.570 17 V N 8.697 128.551 119.914 -0.100 0.000 2.509 17 V HA 0.000 4.038 4.120 -0.287 -0.090 0.297 17 V C -1.254 174.761 176.094 -0.131 0.000 1.014 17 V CA 1.241 63.455 62.300 -0.144 0.000 1.127 17 V CB 0.772 32.592 31.823 -0.005 0.000 0.925 17 V HN 0.103 8.276 8.190 -0.028 0.000 0.480 18 R N 6.811 127.192 120.500 -0.198 0.000 2.797 18 R HA 0.291 4.522 4.340 -0.182 0.000 0.251 18 R C -1.602 175.080 176.300 0.638 0.000 1.107 18 R CA -1.510 54.648 56.100 0.098 0.000 1.084 18 R CB 3.005 33.385 30.300 0.132 0.000 1.205 18 R HN 0.123 7.951 8.270 -0.594 0.086 0.515 19 Q N -0.215 120.063 119.800 0.797 0.000 2.392 19 Q HA -0.092 4.521 4.340 0.456 0.000 0.262 19 Q C -0.330 175.853 176.000 0.307 0.000 1.003 19 Q CA 0.743 56.874 55.803 0.546 0.000 0.888 19 Q CB 0.541 29.527 28.738 0.413 0.000 1.260 19 Q HN 0.254 9.015 8.270 0.817 0.000 0.435 20 L N 2.279 123.566 121.223 0.107 0.000 2.806 20 L HA 0.200 4.376 4.340 -0.273 0.000 0.319 20 L C -1.880 174.858 176.870 -0.220 0.000 1.307 20 L CA -0.301 54.418 54.840 -0.201 0.000 0.710 20 L CB 0.576 42.374 42.059 -0.436 0.000 1.093 20 L HN 0.102 8.413 8.230 0.135 0.000 0.546 21 Y N 2.609 122.764 120.300 -0.242 0.000 2.895 21 Y HA -0.233 4.136 4.550 -0.537 -0.141 0.334 21 Y C -0.728 174.909 175.900 -0.439 0.000 1.261 21 Y CA 1.543 59.404 58.100 -0.398 0.000 1.560 21 Y CB 0.123 38.383 38.460 -0.333 0.000 1.253 21 Y HN -0.436 7.893 8.280 0.082 0.000 0.582 22 I N 8.308 128.215 120.570 -1.104 0.000 2.410 22 I HA 0.101 4.076 4.170 -0.325 0.000 0.286 22 I C -1.638 174.071 176.117 -0.681 0.000 1.009 22 I CA -1.150 59.743 61.300 -0.680 0.000 1.111 22 I CB 2.175 39.763 38.000 -0.686 0.000 1.262 22 I HN 0.253 7.394 8.210 -1.781 0.000 0.443 23 D N 8.590 128.913 120.400 -0.128 0.000 2.402 23 D HA 0.057 4.817 4.640 0.088 -0.067 0.235 23 D C 1.142 177.424 176.300 -0.031 0.000 1.226 23 D CA -1.528 52.511 54.000 0.065 0.000 0.918 23 D CB -0.191 40.733 40.800 0.207 0.000 1.043 23 D HN 0.046 8.409 8.370 -0.012 0.000 0.506 24 F N 5.847 125.753 119.950 -0.074 0.000 2.076 24 F HA -0.639 3.736 4.527 -0.253 0.000 0.285 24 F C 1.089 176.864 175.800 -0.042 0.000 1.083 24 F CA 4.358 62.294 58.000 -0.107 0.000 1.294 24 F CB -0.372 38.605 39.000 -0.038 0.000 0.947 24 F HN -0.181 7.960 8.300 -0.265 0.000 0.501 25 R N -4.373 116.265 120.500 0.231 0.000 2.156 25 R HA -0.056 4.426 4.340 0.208 -0.017 0.207 25 R C 2.442 178.801 176.300 0.098 0.000 1.040 25 R CA 1.841 58.043 56.100 0.170 0.000 1.013 25 R CB -0.442 29.950 30.300 0.152 0.000 0.931 25 R HN -0.221 8.363 8.270 0.249 -0.165 0.465 26 K N -0.068 120.376 120.400 0.072 0.000 2.002 26 K HA -0.260 4.086 4.320 0.043 0.000 0.209 26 K C 0.938 177.544 176.600 0.011 0.000 1.048 26 K CA 2.878 59.189 56.287 0.040 0.000 0.930 26 K CB -0.062 32.459 32.500 0.036 0.000 0.714 26 K HN -0.421 8.123 8.250 0.089 -0.241 0.438 27 D N -2.728 117.657 120.400 -0.027 0.000 2.414 27 D HA -0.115 4.499 4.640 -0.043 0.000 0.237 27 D C 1.041 177.301 176.300 -0.067 0.000 0.975 27 D CA 2.833 56.794 54.000 -0.065 0.000 0.917 27 D CB 0.477 41.199 40.800 -0.130 0.000 1.061 27 D HN -0.326 8.022 8.370 -0.035 0.000 0.480 28 L N -2.668 118.481 121.223 -0.123 0.000 2.446 28 L HA 0.206 4.505 4.340 -0.070 0.000 0.219 28 L C 0.960 177.901 176.870 0.120 0.000 1.116 28 L CA 0.398 55.162 54.840 -0.126 0.000 0.844 28 L CB 0.568 42.251 42.059 -0.626 0.000 0.970 28 L HN -0.336 7.796 8.230 -0.163 0.000 0.457 29 G N -2.456 106.427 108.800 0.139 0.000 2.187 29 G HA2 -0.368 3.780 3.960 0.175 0.000 0.261 29 G HA3 -0.368 3.704 3.960 0.187 0.000 0.261 29 G C 0.047 175.174 174.900 0.378 0.000 1.000 29 G CA 0.622 45.852 45.100 0.215 0.000 0.718 29 G HN -0.700 7.514 8.290 0.076 0.122 0.519 30 W N -1.030 120.386 121.300 0.194 0.000 2.443 30 W HA -0.281 4.556 4.660 0.296 0.000 0.335 30 W C -0.176 176.419 176.519 0.126 0.000 1.382 30 W CA 0.224 57.708 57.345 0.232 0.000 1.305 30 W CB -0.877 28.749 29.460 0.276 0.000 1.283 30 W HN -0.453 7.935 8.180 0.444 0.059 0.567 31 K N 3.784 124.376 120.400 0.319 0.000 2.361 31 K HA 0.080 4.496 4.320 0.159 0.000 0.194 31 K C 0.554 177.250 176.600 0.160 0.000 1.032 31 K CA -0.020 56.381 56.287 0.189 0.000 1.048 31 K CB 0.142 32.739 32.500 0.162 0.000 0.842 31 K HN 0.217 8.675 8.250 0.346 0.000 0.526 32 W N -3.784 117.499 121.300 -0.028 0.000 3.256 32 W HA 0.007 4.661 4.660 -0.011 0.000 0.269 32 W C -1.846 174.654 176.519 -0.032 0.000 1.310 32 W CA -1.426 55.871 57.345 -0.080 0.000 1.673 32 W CB -0.321 28.985 29.460 -0.256 0.000 1.115 32 W HN -0.474 7.887 8.180 0.370 0.040 0.686 33 I N -0.222 119.928 120.570 -0.700 0.000 2.466 33 I HA -0.028 3.767 4.170 -0.626 0.000 0.289 33 I C -2.062 173.857 176.117 -0.331 0.000 1.026 33 I CA -1.155 59.660 61.300 -0.808 0.000 1.078 33 I CB 2.814 39.939 38.000 -1.459 0.000 1.249 33 I HN -1.070 6.813 8.210 -0.426 0.072 0.429 34 H N 7.536 126.466 119.070 -0.233 0.000 2.379 34 H HA 0.054 4.565 4.556 -0.076 0.000 0.308 34 H C -0.684 174.568 175.328 -0.126 0.000 1.047 34 H CA 0.924 56.913 56.048 -0.098 0.000 1.371 34 H CB 2.563 32.351 29.762 0.044 0.000 1.449 34 H HN 0.428 8.695 8.280 -0.022 0.000 0.564 35 E N -2.853 117.102 120.200 -0.407 0.000 2.369 35 E HA 0.542 4.662 4.350 -0.384 0.000 0.270 35 E C -2.716 173.733 176.600 -0.252 0.000 0.909 35 E CA -3.398 52.774 56.400 -0.380 0.000 0.775 35 E CB 3.671 33.190 29.700 -0.302 0.000 1.270 35 E HN -0.550 7.705 8.360 -0.174 0.000 0.445 36 P HA 0.160 4.533 4.420 -0.077 0.000 0.279 36 P C -0.403 176.957 177.300 0.100 0.000 1.282 36 P CA -0.938 62.168 63.100 0.009 0.000 0.788 36 P CB 1.382 33.154 31.700 0.120 0.000 1.139 37 K N -1.890 118.569 120.400 0.098 0.000 2.113 37 K HA -0.359 4.014 4.320 0.088 0.000 0.208 37 K C 0.255 177.070 176.600 0.357 0.000 1.047 37 K CA 3.100 59.484 56.287 0.162 0.000 0.928 37 K CB 0.498 33.073 32.500 0.126 0.000 0.716 37 K HN 0.219 8.504 8.250 0.059 0.000 0.446 38 G N -6.455 102.564 108.800 0.366 0.000 2.562 38 G HA2 0.266 4.228 3.960 -0.064 0.000 0.190 38 G HA3 0.266 4.236 3.960 -0.149 -0.100 0.190 38 G C -2.508 172.359 174.900 -0.056 0.000 1.196 38 G CA -0.254 44.874 45.100 0.046 0.000 0.986 38 G HN -0.524 7.936 8.290 0.311 0.016 0.512 39 Y N -6.176 113.491 120.300 -1.054 0.000 3.035 39 Y HA 0.193 4.472 4.550 -0.453 0.000 0.388 39 Y C -2.710 172.537 175.900 -1.089 0.000 1.268 39 Y CA -1.333 56.316 58.100 -0.752 0.000 1.128 39 Y CB 0.293 38.536 38.460 -0.361 0.000 1.820 39 Y HN -0.325 6.984 8.280 -1.618 0.000 0.432 40 H N 0.237 118.960 119.070 -0.579 0.000 2.726 40 H HA 0.248 4.448 4.556 -0.594 0.000 0.244 40 H C -0.140 174.799 175.328 -0.649 0.000 1.669 40 H CA -0.878 54.852 56.048 -0.530 0.000 1.293 40 H CB -1.626 28.055 29.762 -0.135 0.000 1.640 40 H HN 0.411 8.683 8.280 -0.013 0.000 0.553 41 A N 1.397 123.457 122.820 -1.267 0.000 2.076 41 A HA -0.299 3.942 4.320 -0.132 0.000 0.220 41 A C -0.881 176.618 177.584 -0.142 0.000 1.160 41 A CA 1.609 53.250 52.037 -0.660 0.000 0.653 41 A CB 0.524 19.101 19.000 -0.705 0.000 0.801 41 A HN -0.607 6.407 8.150 -1.831 0.037 0.455 42 N N -6.006 112.638 118.700 -0.093 0.000 6.352 42 N HA -0.352 4.527 4.740 0.232 0.000 0.401 42 N C -1.001 174.696 175.510 0.311 0.000 0.961 42 N CA 1.816 54.960 53.050 0.157 0.000 1.984 42 N CB -0.048 38.529 38.487 0.150 0.000 0.720 42 N HN -0.469 7.738 8.380 -0.214 0.045 0.534 43 F N -6.463 113.506 119.950 0.030 0.000 3.394 43 F HA 0.339 4.880 4.527 0.024 0.000 0.329 43 F C -2.669 173.156 175.800 0.041 0.000 1.063 43 F CA -0.957 57.058 58.000 0.025 0.000 0.832 43 F CB 0.775 39.777 39.000 0.003 0.000 1.530 43 F HN -0.349 8.212 8.300 0.435 0.000 0.459 44 c N -0.669 117.521 118.600 -0.684 0.000 2.985 44 c HA 0.426 4.641 4.570 -0.810 -0.130 0.314 44 c C -1.191 172.526 174.090 -0.622 0.000 1.215 44 c CA -0.861 55.058 56.329 -0.683 0.000 1.414 44 c CB 3.022 45.389 42.510 -0.240 0.000 1.842 44 c HN 0.139 8.195 8.230 -0.289 0.000 0.477 45 L N 0.304 121.240 121.223 -0.478 0.000 2.205 45 L HA 0.267 4.525 4.340 -0.135 0.000 0.242 45 L C -0.733 176.073 176.870 -0.107 0.000 1.115 45 L CA -0.968 53.739 54.840 -0.220 0.000 0.987 45 L CB 3.169 45.128 42.059 -0.166 0.000 1.568 45 L HN -0.042 7.918 8.230 -0.451 0.000 0.450 46 G N -2.618 106.149 108.800 -0.054 0.000 2.819 46 G HA2 -0.245 3.694 3.960 -0.035 0.000 0.682 46 G HA3 -0.245 3.687 3.960 -0.047 0.000 0.682 46 G C -2.721 172.170 174.900 -0.016 0.000 1.481 46 G CA -0.827 44.250 45.100 -0.038 0.000 0.904 46 G HN 0.100 8.369 8.290 -0.036 0.000 0.563 47 P HA 0.193 4.619 4.420 0.010 0.000 0.289 47 P C -1.967 175.334 177.300 0.002 0.000 1.299 47 P CA -1.032 62.061 63.100 -0.011 0.000 0.766 47 P CB 1.310 32.991 31.700 -0.032 0.000 1.226 48 c N -2.146 116.463 118.600 0.014 0.000 2.505 48 c HA 0.336 4.961 4.570 0.091 0.000 0.342 48 c C -2.245 171.845 174.090 -0.000 0.000 1.121 48 c CA -3.260 53.109 56.329 0.067 0.000 1.306 48 c CB 1.376 43.965 42.510 0.132 0.000 1.897 48 c HN 0.197 8.433 8.230 0.010 0.000 0.446 49 P HA 0.150 4.475 4.420 -0.157 0.000 0.342 49 P C -1.135 176.091 177.300 -0.124 0.000 1.369 49 P CA 0.066 63.009 63.100 -0.262 0.000 0.800 49 P CB 0.871 32.206 31.700 -0.609 0.000 1.884 50 Y N -3.533 116.803 120.300 0.059 0.000 2.380 50 Y HA 0.106 4.682 4.550 0.044 0.000 0.255 50 Y C 1.937 177.902 175.900 0.108 0.000 1.051 50 Y CA 0.850 58.988 58.100 0.063 0.000 1.097 50 Y CB -1.133 37.351 38.460 0.041 0.000 1.034 50 Y HN -0.333 6.882 8.280 -1.776 0.000 0.479 51 I N -5.211 115.512 120.570 0.255 0.000 2.358 51 I HA -0.358 3.915 4.170 0.171 0.000 0.257 51 I C -0.046 176.191 176.117 0.200 0.000 1.123 51 I CA 1.983 63.399 61.300 0.194 0.000 1.393 51 I CB -0.675 37.438 38.000 0.189 0.000 1.073 51 I HN -0.190 8.283 8.210 0.438 0.000 0.437 52 W N 2.550 123.785 121.300 -0.108 0.000 2.701 52 W HA -0.214 4.387 4.660 -0.099 0.000 0.448 52 W C -0.967 175.515 176.519 -0.062 0.000 1.118 52 W CA -0.081 57.204 57.345 -0.100 0.000 1.608 52 W CB -1.195 28.188 29.460 -0.127 0.000 1.650 52 W HN -0.336 7.932 8.180 0.226 0.048 0.435 53 S N 0.347 115.919 115.700 -0.214 0.000 4.026 53 S HA -0.445 3.926 4.470 -0.164 0.000 0.305 53 S C -1.489 173.074 174.600 -0.062 0.000 0.787 53 S CA 0.450 58.534 58.200 -0.193 0.000 1.314 53 S CB -0.968 62.041 63.200 -0.318 0.000 1.849 53 S HN 0.051 8.197 8.310 -0.262 0.007 0.444 54 L N 3.203 124.416 121.223 -0.017 0.000 2.282 54 L HA 0.108 4.461 4.340 0.021 0.000 0.288 54 L C -0.545 176.329 176.870 0.007 0.000 1.033 54 L CA -0.783 54.066 54.840 0.016 0.000 0.807 54 L CB 1.418 43.503 42.059 0.044 0.000 1.209 54 L HN -0.144 8.073 8.230 -0.021 0.000 0.423 55 D N 4.831 125.241 120.400 0.016 0.000 2.394 55 D HA 0.083 4.728 4.640 0.009 0.000 0.237 55 D C 0.344 176.666 176.300 0.037 0.000 1.028 55 D CA 1.687 55.699 54.000 0.021 0.000 0.937 55 D CB 1.411 42.227 40.800 0.026 0.000 1.072 55 D HN 0.088 8.470 8.370 0.021 0.000 0.457 56 T N -1.893 112.697 114.554 0.059 0.000 2.902 56 T HA 0.145 4.533 4.350 0.064 0.000 0.280 56 T C 1.363 176.111 174.700 0.079 0.000 0.992 56 T CA -1.180 60.968 62.100 0.081 0.000 1.015 56 T CB 2.223 71.168 68.868 0.129 0.000 1.044 56 T HN -0.532 7.748 8.240 0.065 0.000 0.520 57 Q N 1.850 121.702 119.800 0.086 0.000 2.124 57 Q HA -0.232 4.140 4.340 0.053 0.000 0.202 57 Q C 1.533 177.590 176.000 0.094 0.000 0.977 57 Q CA 3.418 59.267 55.803 0.076 0.000 0.850 57 Q CB -0.179 28.601 28.738 0.071 0.000 0.901 57 Q HN 0.687 9.008 8.270 0.085 0.000 0.429 58 Y N -0.523 119.792 120.300 0.024 0.000 2.497 58 Y HA -0.271 4.292 4.550 0.021 0.000 0.292 58 Y C 0.956 176.882 175.900 0.043 0.000 1.137 58 Y CA 1.897 60.011 58.100 0.023 0.000 1.285 58 Y CB -0.467 37.998 38.460 0.008 0.000 0.991 58 Y HN -0.577 7.842 8.280 0.249 0.011 0.556 59 S N -0.780 114.819 115.700 -0.168 0.000 2.453 59 S HA -0.242 3.988 4.470 -0.399 0.000 0.231 59 S C 1.294 175.809 174.600 -0.142 0.000 1.005 59 S CA 3.193 61.264 58.200 -0.216 0.000 0.949 59 S CB -0.542 62.641 63.200 -0.028 0.000 0.774 59 S HN -0.169 7.967 8.310 0.030 0.192 0.510 60 K N 0.334 120.695 120.400 -0.064 0.000 2.308 60 K HA 0.064 4.446 4.320 0.104 0.000 0.197 60 K C 1.729 178.331 176.600 0.003 0.000 1.049 60 K CA 2.136 58.441 56.287 0.030 0.000 0.991 60 K CB -0.304 32.229 32.500 0.055 0.000 0.836 60 K HN -0.518 7.556 8.250 -0.050 0.146 0.500 61 V N 1.411 121.293 119.914 -0.053 0.000 2.283 61 V HA -0.332 3.798 4.120 0.017 0.000 0.243 61 V C 1.746 177.835 176.094 -0.008 0.000 1.039 61 V CA 3.339 65.632 62.300 -0.010 0.000 1.016 61 V CB -0.368 31.477 31.823 0.037 0.000 0.650 61 V HN -0.547 7.507 8.190 -0.081 0.087 0.449 62 L N -0.662 120.435 121.223 -0.210 0.000 2.072 62 L HA -0.244 4.148 4.340 0.087 0.000 0.205 62 L C 1.043 177.944 176.870 0.051 0.000 1.079 62 L CA 3.099 57.870 54.840 -0.116 0.000 0.752 62 L CB -0.497 41.263 42.059 -0.498 0.000 0.906 62 L HN -0.214 7.725 8.230 -0.485 0.000 0.436 63 A N -0.912 121.902 122.820 -0.009 0.000 1.927 63 A HA -0.368 4.003 4.320 0.085 0.000 0.220 63 A C 2.289 180.038 177.584 0.276 0.000 1.185 63 A CA 2.946 55.061 52.037 0.131 0.000 0.639 63 A CB -0.893 18.214 19.000 0.178 0.000 0.820 63 A HN -0.535 7.530 8.150 -0.141 0.000 0.451 64 L N -2.988 118.412 121.223 0.294 0.000 2.131 64 L HA -0.341 4.246 4.340 0.412 0.000 0.206 64 L C 1.533 178.628 176.870 0.374 0.000 1.087 64 L CA 2.536 57.578 54.840 0.337 0.000 0.767 64 L CB -0.063 42.102 42.059 0.176 0.000 0.917 64 L HN -0.715 7.636 8.230 0.205 0.003 0.441 65 Y N -0.406 119.979 120.300 0.142 0.000 2.228 65 Y HA -0.598 3.988 4.550 0.059 0.000 0.285 65 Y C 1.767 177.740 175.900 0.122 0.000 1.178 65 Y CA 3.758 61.916 58.100 0.096 0.000 1.202 65 Y CB -0.062 38.432 38.460 0.056 0.000 0.974 65 Y HN -0.149 8.240 8.280 0.311 0.077 0.527 66 N N -3.141 115.671 118.700 0.187 0.000 2.349 66 N HA -0.075 4.659 4.740 -0.009 0.000 0.180 66 N C 1.653 177.190 175.510 0.044 0.000 1.024 66 N CA 1.848 54.947 53.050 0.082 0.000 0.869 66 N CB 0.778 39.345 38.487 0.133 0.000 1.022 66 N HN -0.507 8.011 8.380 0.271 0.025 0.433 67 Q N -1.805 118.052 119.800 0.094 0.000 2.449 67 Q HA -0.251 4.084 4.340 -0.008 0.000 0.214 67 Q C 1.443 177.396 176.000 -0.078 0.000 0.986 67 Q CA 2.073 57.896 55.803 0.034 0.000 0.893 67 Q CB -0.040 28.804 28.738 0.177 0.000 0.940 67 Q HN -0.332 8.034 8.270 0.159 0.000 0.477 68 H N -2.178 116.875 119.070 -0.029 0.000 2.418 68 H HA -0.058 4.476 4.556 -0.036 0.000 0.300 68 H C 0.209 175.478 175.328 -0.100 0.000 1.041 68 H CA 1.638 57.645 56.048 -0.068 0.000 1.364 68 H CB 1.207 30.906 29.762 -0.105 0.000 1.439 68 H HN -0.197 8.084 8.280 0.132 0.078 0.540 69 N N -0.197 118.486 118.700 -0.029 0.000 2.425 69 N HA 0.320 5.033 4.740 -0.045 0.000 0.268 69 N C -2.300 173.179 175.510 -0.052 0.000 0.991 69 N CA -1.824 51.183 53.050 -0.072 0.000 0.931 69 N CB 1.404 39.794 38.487 -0.162 0.000 1.130 69 N HN -0.684 7.657 8.380 -0.066 0.000 0.493 70 P HA 0.061 4.464 4.420 -0.029 0.000 0.280 70 P C 0.159 177.447 177.300 -0.019 0.000 1.300 70 P CA 0.270 63.353 63.100 -0.028 0.000 0.785 70 P CB -0.695 30.989 31.700 -0.027 0.000 0.874 71 G N 3.808 112.601 108.800 -0.011 0.000 2.205 71 G HA2 -0.274 3.688 3.960 0.003 0.000 0.180 71 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.180 71 G C -1.164 173.745 174.900 0.015 0.000 1.004 71 G CA -0.370 44.731 45.100 0.001 0.000 0.670 71 G HN 0.389 8.672 8.290 -0.011 0.000 0.496 72 A N 0.698 123.527 122.820 0.015 0.000 2.404 72 A HA 0.054 4.413 4.320 0.065 0.000 0.273 72 A C -0.747 176.887 177.584 0.083 0.000 1.144 72 A CA -0.004 52.066 52.037 0.056 0.000 0.806 72 A CB 0.032 19.056 19.000 0.040 0.000 1.080 72 A HN -0.597 7.552 8.150 -0.002 0.000 0.509 73 S N 3.101 118.856 115.700 0.092 0.000 2.618 73 S HA 0.030 4.541 4.470 0.068 0.000 0.242 73 S C -0.130 174.534 174.600 0.106 0.000 0.972 73 S CA 0.338 58.587 58.200 0.082 0.000 1.004 73 S CB -0.460 62.778 63.200 0.062 0.000 0.778 73 S HN 0.643 9.009 8.310 0.093 0.000 0.459 74 A N 0.910 123.825 122.820 0.158 0.000 2.535 74 A HA 0.194 4.586 4.320 0.121 0.000 0.273 74 A C -0.860 176.827 177.584 0.172 0.000 1.267 74 A CA -0.758 51.377 52.037 0.163 0.000 0.940 74 A CB 0.057 19.172 19.000 0.190 0.000 1.101 74 A HN -0.567 7.711 8.150 0.189 -0.015 0.521 75 A N -0.101 122.807 122.820 0.146 0.000 2.377 75 A HA -0.081 4.325 4.320 0.143 0.000 0.274 75 A C -1.669 175.969 177.584 0.091 0.000 1.178 75 A CA -0.463 51.644 52.037 0.116 0.000 0.836 75 A CB -1.310 17.735 19.000 0.075 0.000 1.111 75 A HN -0.523 7.662 8.150 0.128 0.042 0.517 76 P HA -0.053 4.404 4.420 0.062 0.000 0.318 76 P C -1.693 175.648 177.300 0.070 0.000 1.309 76 P CA -0.686 62.439 63.100 0.043 0.000 0.736 76 P CB 0.889 32.584 31.700 -0.009 0.000 1.440 77 C N -0.673 118.671 119.300 0.073 0.000 2.789 77 C HA 0.243 4.739 4.460 0.059 0.000 0.324 77 C C -0.767 174.257 174.990 0.056 0.000 1.042 77 C CA -0.492 58.566 59.018 0.067 0.000 1.396 77 C CB -0.016 27.772 27.740 0.079 0.000 1.870 77 C HN 0.059 8.332 8.230 0.073 0.000 0.470 78 c N 9.221 127.848 118.600 0.046 0.000 2.563 78 c HA 0.028 4.820 4.570 0.040 -0.198 0.411 78 c C -0.492 173.611 174.090 0.022 0.000 1.386 78 c CA 0.904 57.254 56.329 0.036 0.000 1.703 78 c CB -1.120 41.411 42.510 0.035 0.000 2.596 78 c HN 0.618 8.875 8.230 0.045 0.000 0.605 79 V N 3.446 123.371 119.914 0.018 0.000 3.112 79 V HA 0.476 4.612 4.120 0.027 0.000 0.310 79 V C -3.111 172.994 176.094 0.018 0.000 1.364 79 V CA -3.503 58.812 62.300 0.026 0.000 1.058 79 V CB 1.176 33.025 31.823 0.042 0.000 1.079 79 V HN -0.573 7.625 8.190 0.013 0.000 0.463 80 P HA 0.258 4.794 4.420 0.027 -0.099 0.280 80 P C -1.172 176.147 177.300 0.031 0.000 1.386 80 P CA -0.840 62.282 63.100 0.037 0.000 0.899 80 P CB -0.531 31.207 31.700 0.063 0.000 1.098 81 Q N 6.362 126.171 119.800 0.014 0.000 1.946 81 Q HA -0.237 4.113 4.340 0.016 0.000 0.199 81 Q C -0.337 175.674 176.000 0.018 0.000 0.979 81 Q CA 1.565 57.374 55.803 0.010 0.000 0.834 81 Q CB 0.456 29.187 28.738 -0.011 0.000 0.899 81 Q HN 0.291 8.562 8.270 0.003 0.000 0.431 82 A N -1.862 120.967 122.820 0.015 0.000 2.310 82 A HA 0.283 4.617 4.320 0.025 0.000 0.299 82 A C -1.855 175.753 177.584 0.040 0.000 1.147 82 A CA -0.665 51.386 52.037 0.024 0.000 0.818 82 A CB 1.314 20.323 19.000 0.016 0.000 1.096 82 A HN -0.567 7.587 8.150 0.007 0.000 0.495 83 L N 0.350 121.602 121.223 0.048 0.000 2.177 83 L HA 0.824 5.308 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 -1.171 53.709 54.840 0.066 0.000 0.982 83 L CB 3.997 46.100 42.059 0.074 0.000 1.559 83 L HN 0.351 8.607 8.230 0.043 0.000 0.492 84 E N -2.562 117.688 120.200 0.082 0.000 2.433 84 E HA 0.440 4.829 4.350 0.065 0.000 0.278 84 E C -2.894 173.755 176.600 0.082 0.000 0.976 84 E CA -2.797 53.650 56.400 0.079 0.000 0.793 84 E CB 3.562 33.315 29.700 0.088 0.000 1.311 84 E HN -0.230 8.111 8.360 0.096 0.077 0.460 85 P HA 0.486 5.098 4.420 0.071 -0.150 0.302 85 P C -1.217 176.120 177.300 0.061 0.000 1.301 85 P CA -0.746 62.395 63.100 0.068 0.000 0.745 85 P CB 1.317 33.055 31.700 0.062 0.000 1.331 86 L N -3.310 117.946 121.223 0.055 0.000 2.737 86 L HA 0.465 4.829 4.340 0.042 0.000 0.261 86 L C -2.695 174.210 176.870 0.058 0.000 0.949 86 L CA -1.962 52.896 54.840 0.030 0.000 0.952 86 L CB 3.467 45.481 42.059 -0.074 0.000 1.337 86 L HN -0.091 8.179 8.230 0.067 0.000 0.430 87 P HA 0.442 5.131 4.420 0.055 -0.236 0.280 87 P C -1.240 176.083 177.300 0.038 0.000 1.300 87 P CA -0.769 62.362 63.100 0.052 0.000 0.785 87 P CB -0.229 31.500 31.700 0.048 0.000 0.874 88 I N -0.771 119.815 120.570 0.027 0.000 3.690 88 I HA 0.528 4.749 4.170 -0.065 -0.090 0.280 88 I C -2.179 173.906 176.117 -0.053 0.000 1.145 88 I CA -2.751 58.522 61.300 -0.045 0.000 1.144 88 I CB 4.020 41.941 38.000 -0.132 0.000 1.378 88 I HN -0.169 8.077 8.210 0.059 0.000 0.478 89 V N -2.723 117.140 119.914 -0.084 0.000 2.719 89 V HA 0.437 4.542 4.120 -0.335 -0.186 0.289 89 V C -1.355 174.694 176.094 -0.075 0.000 1.167 89 V CA -0.395 61.809 62.300 -0.159 0.000 0.929 89 V CB 1.739 33.521 31.823 -0.068 0.000 1.050 89 V HN -0.013 8.094 8.190 -0.137 0.000 0.448 90 Y N 3.968 124.186 120.300 -0.137 0.000 2.772 90 Y HA 0.470 5.045 4.550 0.041 0.000 0.324 90 Y C -2.423 173.452 175.900 -0.042 0.000 1.169 90 Y CA -3.259 54.815 58.100 -0.043 0.000 1.198 90 Y CB 1.580 39.990 38.460 -0.082 0.000 1.402 90 Y HN 0.432 7.960 8.280 -1.253 0.000 0.577 91 Y N -2.914 117.489 120.300 0.171 0.000 2.421 91 Y HA 0.519 5.233 4.550 -0.023 -0.178 0.339 91 Y C 0.226 176.209 175.900 0.139 0.000 0.996 91 Y CA -1.020 57.118 58.100 0.063 0.000 1.046 91 Y CB 3.480 41.945 38.460 0.007 0.000 1.226 91 Y HN 0.102 8.683 8.280 0.502 0.000 0.445 92 V N 5.602 125.632 119.914 0.193 0.000 2.270 92 V HA 0.134 4.369 4.120 0.191 0.000 0.263 92 V C 0.681 176.856 176.094 0.135 0.000 1.066 92 V CA -1.974 60.425 62.300 0.166 0.000 0.857 92 V CB -2.410 29.484 31.823 0.118 0.000 1.099 92 V HN 0.338 8.567 8.190 0.065 0.000 0.476 93 G N 9.857 118.738 108.800 0.135 0.000 5.306 93 G HA2 -0.427 3.577 3.960 0.074 0.000 0.318 93 G HA3 -0.427 3.577 3.960 0.075 0.000 0.318 93 G C 0.334 175.302 174.900 0.115 0.000 1.413 93 G CA 1.449 46.606 45.100 0.095 0.000 0.981 93 G HN -0.104 8.275 8.290 0.148 0.000 0.788 94 R N 0.299 120.881 120.500 0.137 0.000 2.526 94 R HA 0.094 4.529 4.340 0.159 0.000 0.346 94 R C -0.907 175.543 176.300 0.250 0.000 0.926 94 R CA -0.489 55.710 56.100 0.165 0.000 1.147 94 R CB 2.312 32.657 30.300 0.076 0.000 1.629 94 R HN -0.196 8.116 8.270 0.113 0.027 0.516 95 K N 2.789 123.282 120.400 0.156 0.000 2.201 95 K HA 0.434 4.773 4.320 0.031 0.000 0.278 95 K C -2.289 174.139 176.600 -0.287 0.000 1.027 95 K CA -2.663 53.628 56.287 0.006 0.000 0.909 95 K CB 1.595 34.075 32.500 -0.033 0.000 1.062 95 K HN -0.590 7.737 8.250 0.128 0.000 0.465 96 P HA 0.411 3.477 4.420 -2.462 -0.123 0.279 96 P C -0.830 176.056 177.300 -0.690 0.000 1.239 96 P CA -0.583 61.800 63.100 -1.195 0.000 0.789 96 P CB 0.866 32.135 31.700 -0.718 0.000 0.933 97 K N 3.383 123.304 120.400 -0.798 0.000 2.652 97 K HA 0.270 4.324 4.320 -0.444 0.000 0.249 97 K C -1.808 174.313 176.600 -0.798 0.000 0.986 97 K CA -0.627 55.252 56.287 -0.679 0.000 0.867 97 K CB 3.274 35.363 32.500 -0.686 0.000 1.201 97 K HN 0.358 8.009 8.250 -0.997 0.000 0.450 98 V N 5.229 124.883 119.914 -0.434 0.000 2.465 98 V HA 0.170 4.233 4.120 -0.322 -0.136 0.279 98 V C -0.192 175.816 176.094 -0.142 0.000 1.045 98 V CA -1.086 61.046 62.300 -0.279 0.000 0.938 98 V CB 0.447 32.179 31.823 -0.152 0.000 0.986 98 V HN 0.306 8.302 8.190 -0.322 0.000 0.467 99 E N 6.728 126.930 120.200 0.003 0.000 2.475 99 E HA 0.320 4.713 4.350 0.072 0.000 0.221 99 E C -1.805 174.866 176.600 0.117 0.000 0.793 99 E CA -2.655 53.822 56.400 0.129 0.000 0.922 99 E CB 3.682 33.590 29.700 0.348 0.000 1.778 99 E HN -0.236 8.139 8.360 0.025 0.000 0.392 100 Q N -0.611 119.268 119.800 0.131 0.000 3.412 100 Q HA 0.327 4.857 4.340 0.092 -0.134 0.219 100 Q C -0.699 175.368 176.000 0.113 0.000 0.913 100 Q CA -1.153 54.710 55.803 0.101 0.000 0.722 100 Q CB 0.652 29.433 28.738 0.071 0.000 1.385 100 Q HN 0.315 8.676 8.270 0.152 0.000 0.461 101 L N 2.572 123.878 121.223 0.139 0.000 2.581 101 L HA -0.157 4.279 4.340 0.160 0.000 0.299 101 L C -0.023 176.911 176.870 0.106 0.000 1.261 101 L CA 1.305 56.236 54.840 0.151 0.000 0.866 101 L CB 0.483 42.664 42.059 0.204 0.000 1.113 101 L HN -0.369 7.948 8.230 0.146 0.000 0.514 102 S N 0.480 116.238 115.700 0.098 0.000 2.462 102 S HA -0.030 4.483 4.470 0.072 0.000 0.294 102 S C -0.242 174.407 174.600 0.081 0.000 1.144 102 S CA -0.230 58.016 58.200 0.077 0.000 1.088 102 S CB 1.022 64.259 63.200 0.061 0.000 1.009 102 S HN 0.036 8.408 8.310 0.103 0.000 0.484 103 N N 2.384 121.130 118.700 0.077 0.000 2.747 103 N HA -0.309 4.579 4.740 0.079 -0.101 0.249 103 N C -0.499 175.073 175.510 0.102 0.000 1.107 103 N CA 1.894 54.994 53.050 0.082 0.000 0.707 103 N CB -1.413 37.118 38.487 0.073 0.000 1.054 103 N HN 0.564 8.986 8.380 0.071 0.000 0.555 104 M N -2.089 117.571 119.600 0.100 0.000 2.495 104 M HA -0.042 4.517 4.480 0.132 0.000 0.237 104 M C -2.117 174.285 176.300 0.170 0.000 1.131 104 M CA 0.812 56.171 55.300 0.098 0.000 1.032 104 M CB 0.727 33.336 32.600 0.016 0.000 1.513 104 M HN -0.211 8.112 8.290 0.087 0.019 0.488 105 I N -3.495 117.184 120.570 0.182 0.000 3.042 105 I HA 0.212 4.599 4.170 0.360 0.000 0.310 105 I C -1.756 174.454 176.117 0.154 0.000 1.117 105 I CA -1.602 59.845 61.300 0.245 0.000 1.003 105 I CB 4.934 43.077 38.000 0.239 0.000 1.228 105 I HN -0.418 7.797 8.210 0.134 0.075 0.443 106 V N 2.269 122.264 119.914 0.135 0.000 2.483 106 V HA 0.102 4.278 4.120 0.093 0.000 0.295 106 V C -0.748 175.398 176.094 0.087 0.000 1.035 106 V CA -0.416 61.946 62.300 0.103 0.000 0.896 106 V CB 1.785 33.673 31.823 0.108 0.000 0.986 106 V HN -0.081 8.193 8.190 0.140 0.000 0.447 107 R N 5.212 125.752 120.500 0.066 0.000 2.453 107 R HA 0.241 4.617 4.340 0.060 0.000 0.233 107 R C -1.146 175.177 176.300 0.039 0.000 0.895 107 R CA -0.865 55.267 56.100 0.053 0.000 1.028 107 R CB 2.334 32.660 30.300 0.044 0.000 1.255 107 R HN 0.554 8.859 8.270 0.059 0.000 0.571 108 S N -5.067 110.650 115.700 0.028 0.000 2.604 108 S HA 0.229 4.704 4.470 0.007 0.000 0.296 108 S C -1.983 172.610 174.600 -0.013 0.000 1.097 108 S CA -0.128 58.073 58.200 0.001 0.000 0.883 108 S CB 1.192 64.380 63.200 -0.019 0.000 1.081 108 S HN -0.691 7.640 8.310 0.035 0.000 0.448 109 c N 2.119 120.698 118.600 -0.035 0.000 2.401 109 c HA 0.866 5.630 4.570 -0.018 -0.205 0.356 109 c C -1.001 173.043 174.090 -0.077 0.000 1.192 109 c CA -0.305 56.000 56.329 -0.039 0.000 2.028 109 c CB 2.935 45.422 42.510 -0.040 0.000 2.344 109 c HN 0.521 8.726 8.230 -0.041 0.000 0.525 110 K N 0.558 120.926 120.400 -0.054 0.000 2.071 110 K HA 0.281 4.519 4.320 -0.138 0.000 0.308 110 K C -2.449 174.137 176.600 -0.024 0.000 0.953 110 K CA -0.653 55.591 56.287 -0.072 0.000 0.746 110 K CB 3.463 35.931 32.500 -0.053 0.000 3.469 110 K HN 0.608 8.843 8.250 -0.025 0.000 1.213 111 c N -1.379 117.221 118.600 -0.000 0.000 3.171 111 c HA 0.304 4.897 4.570 0.038 0.000 0.336 111 c C -1.440 172.676 174.090 0.043 0.000 1.035 111 c CA -0.818 55.529 56.329 0.030 0.000 1.361 111 c CB -0.009 42.525 42.510 0.039 0.000 1.804 111 c HN 0.118 8.344 8.230 -0.006 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