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 2kbx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MANALASATc ERCKGGFAPA EKIVNSNGEL YHEQcFVCAQ CFQQFPEGLF DATA SEQUENCE YEFEGRKYCE HDFQMLFAPC 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 M HA 0.000 4.481 4.480 0.001 0.000 0.000 1 M C 0.000 176.301 176.300 0.002 0.000 0.000 1 M CA 0.000 55.301 55.300 0.001 0.000 0.000 1 M CB 0.000 32.601 32.600 0.002 0.000 0.000 2 A N 1.673 124.494 122.820 0.002 0.000 6.923 2 A HA -0.200 4.121 4.320 0.002 0.000 0.267 2 A C -1.316 176.269 177.584 0.003 0.000 2.116 2 A CA 0.636 52.674 52.037 0.002 0.000 0.821 2 A CB -0.077 18.924 19.000 0.002 0.000 1.086 2 A HN 0.004 8.154 8.150 0.001 0.000 0.409 3 N N -0.394 118.308 118.700 0.004 0.000 2.531 3 N HA -0.151 4.592 4.740 0.005 0.000 0.354 3 N C -0.821 174.693 175.510 0.007 0.000 1.125 3 N CA -0.018 53.036 53.050 0.005 0.000 1.832 3 N CB -0.012 38.479 38.487 0.006 0.000 0.807 3 N HN 0.130 8.512 8.380 0.003 0.000 1.712 4 A N 0.693 123.518 122.820 0.008 0.000 2.475 4 A HA -0.130 4.196 4.320 0.011 0.000 0.295 4 A C 0.141 177.732 177.584 0.013 0.000 1.457 4 A CA 0.254 52.297 52.037 0.010 0.000 0.734 4 A CB -0.825 18.178 19.000 0.006 0.000 1.118 4 A HN 0.097 8.251 8.150 0.008 0.000 0.400 5 L N -0.129 121.104 121.223 0.016 0.000 2.919 5 L HA -0.058 4.292 4.340 0.016 0.000 0.242 5 L C -0.323 176.565 176.870 0.028 0.000 1.366 5 L CA -0.376 54.475 54.840 0.019 0.000 1.212 5 L CB -2.848 39.222 42.059 0.018 0.000 1.604 5 L HN 0.148 8.387 8.230 0.016 0.000 0.433 6 A N 0.009 122.846 122.820 0.029 0.000 2.366 6 A HA 0.005 4.359 4.320 0.057 0.000 0.249 6 A C -0.870 176.743 177.584 0.048 0.000 1.084 6 A CA 0.355 52.418 52.037 0.042 0.000 0.794 6 A CB 0.855 19.872 19.000 0.029 0.000 1.034 6 A HN -0.349 7.705 8.150 0.021 0.109 0.491 7 S N 0.413 116.159 115.700 0.077 0.000 2.558 7 S HA -0.025 4.478 4.470 0.055 0.000 0.277 7 S C -1.729 172.958 174.600 0.145 0.000 1.143 7 S CA 0.390 58.637 58.200 0.078 0.000 0.865 7 S CB 1.142 64.376 63.200 0.056 0.000 1.102 7 S HN 0.302 8.675 8.310 0.105 0.000 0.454 8 A N 1.892 124.790 122.820 0.131 0.000 2.423 8 A HA -0.183 4.231 4.320 0.157 0.000 0.682 8 A C -2.274 175.510 177.584 0.334 0.000 0.145 8 A CA 0.858 53.037 52.037 0.237 0.000 0.058 8 A CB -0.089 19.042 19.000 0.219 0.000 3.950 8 A HN 0.207 8.405 8.150 0.081 0.000 0.545 9 T N -1.624 113.035 114.554 0.175 0.000 2.916 9 T HA 0.537 4.560 4.350 -0.613 -0.041 0.292 9 T C -0.900 173.576 174.700 -0.373 0.000 1.055 9 T CA -2.654 59.287 62.100 -0.266 0.000 1.009 9 T CB 2.501 71.280 68.868 -0.148 0.000 1.118 9 T HN -0.235 8.100 8.240 0.159 0.000 0.497 10 c N 2.860 121.033 118.600 -0.712 0.000 2.611 10 c HA -0.278 4.225 4.570 -0.258 -0.087 0.416 10 c C 1.184 175.139 174.090 -0.226 0.000 1.366 10 c CA 1.247 57.352 56.329 -0.374 0.000 1.761 10 c CB 1.195 43.646 42.510 -0.099 0.000 2.619 10 c HN 0.602 8.289 8.230 -0.769 0.082 0.606 11 E N 7.216 127.192 120.200 -0.374 0.000 2.511 11 E HA -0.148 4.033 4.350 -0.282 0.000 0.196 11 E C 0.840 177.269 176.600 -0.285 0.000 1.066 11 E CA 1.912 58.021 56.400 -0.485 0.000 0.871 11 E CB -0.114 28.975 29.700 -1.019 0.000 0.863 11 E HN 0.983 8.971 8.360 -0.436 0.110 0.520 12 R N -2.781 117.650 120.500 -0.114 0.000 2.551 12 R HA 0.155 4.520 4.340 0.042 0.000 0.202 12 R C 0.374 176.707 176.300 0.055 0.000 0.861 12 R CA 1.410 57.545 56.100 0.059 0.000 1.018 12 R CB 2.255 32.697 30.300 0.238 0.000 1.435 12 R HN -0.052 8.071 8.270 -0.107 0.083 0.659 13 C N -3.261 116.079 119.300 0.067 0.000 2.799 13 C HA 0.381 4.858 4.460 0.029 0.000 0.267 13 C C -0.201 174.780 174.990 -0.016 0.000 1.257 13 C CA -0.755 58.285 59.018 0.038 0.000 1.702 13 C CB 1.693 29.467 27.740 0.057 0.000 1.934 13 C HN -0.380 7.907 8.230 0.094 0.000 0.594 14 K N -3.492 116.879 120.400 -0.049 0.000 3.407 14 K HA -0.362 4.059 4.320 -0.113 -0.169 0.312 14 K C 0.146 176.676 176.600 -0.118 0.000 1.302 14 K CA 0.510 56.744 56.287 -0.088 0.000 0.931 14 K CB -3.436 29.029 32.500 -0.057 0.000 1.257 14 K HN -0.518 7.572 8.250 -0.050 0.130 0.454 15 G N -2.646 106.089 108.800 -0.108 0.000 2.716 15 G HA2 -0.146 3.750 3.960 -0.107 0.000 0.251 15 G HA3 -0.146 3.789 3.960 -0.041 0.000 0.251 15 G C -0.989 173.733 174.900 -0.296 0.000 1.224 15 G CA -0.161 44.868 45.100 -0.119 0.000 0.891 15 G HN -0.454 7.753 8.290 -0.048 0.054 0.561 16 G N -1.590 107.068 108.800 -0.238 0.000 2.660 16 G HA2 0.554 4.550 3.960 -0.288 0.000 0.305 16 G HA3 0.554 4.466 3.960 -0.080 0.000 0.305 16 G C -1.656 173.208 174.900 -0.060 0.000 1.329 16 G CA -0.312 44.666 45.100 -0.203 0.000 1.000 16 G HN -0.065 8.141 8.290 -0.140 0.000 0.514 17 F N 2.645 122.638 119.950 0.071 0.000 2.509 17 F HA 0.440 5.036 4.527 0.115 0.000 0.334 17 F C -2.093 173.719 175.800 0.020 0.000 1.060 17 F CA -4.815 53.230 58.000 0.075 0.000 0.997 17 F CB 1.300 40.326 39.000 0.043 0.000 1.271 17 F HN -0.518 7.610 8.300 -0.286 0.000 0.488 18 A N -1.575 121.420 122.820 0.291 0.000 2.322 18 A HA 0.460 4.844 4.320 0.107 0.000 0.327 18 A C -1.901 175.702 177.584 0.032 0.000 1.394 18 A CA -3.525 48.583 52.037 0.118 0.000 0.921 18 A CB 0.267 19.318 19.000 0.086 0.000 1.153 18 A HN 0.374 8.714 8.150 0.315 0.000 0.523 19 P HA 0.108 4.320 4.420 -0.347 0.000 0.211 19 P C -1.889 175.299 177.300 -0.187 0.000 1.833 19 P CA -0.232 62.740 63.100 -0.213 0.000 0.938 19 P CB -1.413 30.107 31.700 -0.300 0.000 1.808 20 A N -1.054 121.702 122.820 -0.105 0.000 2.661 20 A HA 0.191 4.455 4.320 -0.094 0.000 0.278 20 A C -0.163 177.395 177.584 -0.043 0.000 1.090 20 A CA -0.135 51.858 52.037 -0.075 0.000 0.969 20 A CB 1.500 20.471 19.000 -0.049 0.000 1.240 20 A HN -0.096 7.896 8.150 -0.068 0.117 0.578 21 E N 0.014 120.198 120.200 -0.026 0.000 2.115 21 E HA 0.032 4.392 4.350 0.017 0.000 0.213 21 E C 0.056 176.674 176.600 0.030 0.000 0.936 21 E CA 0.670 57.084 56.400 0.024 0.000 0.947 21 E CB 1.287 31.033 29.700 0.077 0.000 1.169 21 E HN -0.008 8.251 8.360 -0.052 0.071 0.497 22 K N -2.179 118.274 120.400 0.089 0.000 2.764 22 K HA 0.308 4.638 4.320 0.017 0.000 0.239 22 K C -2.034 174.673 176.600 0.178 0.000 1.048 22 K CA -0.517 55.836 56.287 0.110 0.000 1.057 22 K CB 0.096 32.698 32.500 0.170 0.000 1.251 22 K HN 0.046 8.382 8.250 0.143 0.000 0.524 23 I N 0.760 121.251 120.570 -0.133 0.000 2.730 23 I HA 0.547 4.536 4.170 -0.302 0.000 0.298 23 I C -2.062 173.894 176.117 -0.268 0.000 1.089 23 I CA -1.861 59.130 61.300 -0.514 0.000 1.041 23 I CB 2.944 40.118 38.000 -1.378 0.000 1.235 23 I HN -0.118 8.002 8.210 -0.149 0.000 0.423 24 V N 6.186 126.030 119.914 -0.117 0.000 2.525 24 V HA 0.264 4.310 4.120 -0.124 0.000 0.299 24 V C -2.132 174.057 176.094 0.159 0.000 1.034 24 V CA -1.682 60.590 62.300 -0.047 0.000 0.863 24 V CB 3.023 34.690 31.823 -0.261 0.000 0.999 24 V HN 0.410 8.497 8.190 -0.004 0.101 0.423 25 N N 7.743 126.492 118.700 0.081 0.000 2.426 25 N HA 0.450 5.541 4.740 0.209 -0.226 0.275 25 N C -0.830 174.775 175.510 0.159 0.000 1.019 25 N CA -0.414 52.714 53.050 0.131 0.000 0.941 25 N CB 1.421 39.922 38.487 0.023 0.000 1.123 25 N HN 0.480 8.858 8.380 -0.003 0.000 0.486 26 S N 7.113 122.924 115.700 0.185 0.000 2.746 26 S HA 0.303 4.793 4.470 0.033 0.000 0.273 26 S C -0.436 174.166 174.600 0.003 0.000 1.172 26 S CA -0.472 57.757 58.200 0.048 0.000 1.116 26 S CB 0.231 63.389 63.200 -0.069 0.000 1.057 26 S HN 0.066 8.541 8.310 0.276 0.000 0.483 27 N N 7.267 125.957 118.700 -0.015 0.000 2.884 27 N HA -0.225 4.488 4.740 -0.045 0.000 0.193 27 N C -0.762 174.750 175.510 0.003 0.000 1.204 27 N CA 1.212 54.245 53.050 -0.030 0.000 1.296 27 N CB -0.987 37.460 38.487 -0.065 0.000 0.951 27 N HN 0.393 8.765 8.380 -0.013 0.000 0.548 28 G N -4.272 104.553 108.800 0.042 0.000 3.288 28 G HA2 -0.202 3.770 3.960 0.021 0.000 0.219 28 G HA3 -0.202 3.767 3.960 0.015 0.000 0.219 28 G C -1.681 173.253 174.900 0.056 0.000 0.944 28 G CA -0.043 45.077 45.100 0.033 0.000 0.854 28 G HN -0.004 8.230 8.290 0.081 0.105 0.632 29 E N 1.484 121.764 120.200 0.135 0.000 2.207 29 E HA 0.402 4.817 4.350 0.012 -0.058 0.270 29 E C -1.901 174.791 176.600 0.152 0.000 0.927 29 E CA -1.497 54.970 56.400 0.112 0.000 0.799 29 E CB 3.236 33.045 29.700 0.182 0.000 1.172 29 E HN -0.776 7.694 8.360 0.185 0.000 0.404 30 L N 0.403 121.570 121.223 -0.094 0.000 2.309 30 L HA 0.487 5.091 4.340 0.168 -0.164 0.282 30 L C -0.806 175.984 176.870 -0.133 0.000 1.036 30 L CA -1.718 53.137 54.840 0.025 0.000 0.806 30 L CB 0.064 42.154 42.059 0.053 0.000 1.220 30 L HN -0.031 8.252 8.230 -0.168 -0.154 0.429 31 Y N -0.717 119.739 120.300 0.259 0.000 2.457 31 Y HA 0.305 5.024 4.550 0.282 0.000 0.343 31 Y C 0.041 176.158 175.900 0.362 0.000 0.994 31 Y CA -1.825 56.481 58.100 0.345 0.000 1.031 31 Y CB 3.960 42.684 38.460 0.441 0.000 1.246 31 Y HN 1.195 9.642 8.280 0.509 0.139 0.449 32 H N 2.445 121.848 119.070 0.555 0.000 2.790 32 H HA 0.053 4.877 4.556 0.445 0.000 0.358 32 H C 1.467 176.991 175.328 0.326 0.000 1.103 32 H CA 1.087 57.379 56.048 0.406 0.000 1.426 32 H CB 1.379 31.295 29.762 0.257 0.000 1.424 32 H HN 0.135 8.699 8.280 0.472 0.000 0.599 33 E N 3.721 124.061 120.200 0.234 0.000 2.501 33 E HA -0.418 3.776 4.350 -0.260 0.000 0.203 33 E C 0.186 176.948 176.600 0.270 0.000 1.072 33 E CA 2.543 58.970 56.400 0.044 0.000 0.885 33 E CB -0.801 28.860 29.700 -0.066 0.000 0.813 33 E HN 0.492 8.985 8.360 0.223 0.000 0.556 34 Q N -2.339 117.664 119.800 0.338 0.000 2.398 34 Q HA -0.058 4.395 4.340 0.189 0.000 0.204 34 Q C 0.468 176.656 176.000 0.314 0.000 0.932 34 Q CA 1.768 57.723 55.803 0.252 0.000 0.916 34 Q CB 0.271 29.087 28.738 0.131 0.000 1.024 34 Q HN -0.231 8.126 8.270 0.452 0.184 0.504 35 c N -1.488 117.396 118.600 0.474 0.000 2.799 35 c HA 0.093 4.876 4.570 0.356 0.000 0.267 35 c C -0.048 174.343 174.090 0.501 0.000 1.257 35 c CA 0.641 57.258 56.329 0.479 0.000 1.702 35 c CB 0.667 43.527 42.510 0.583 0.000 1.934 35 c HN 0.645 8.994 8.230 0.576 0.227 0.594 36 F N 3.999 124.096 119.950 0.245 0.000 2.515 36 F HA 0.027 4.752 4.527 0.330 0.000 0.353 36 F C -1.835 173.942 175.800 -0.039 0.000 1.213 36 F CA -0.637 57.458 58.000 0.158 0.000 1.194 36 F CB -1.091 37.978 39.000 0.115 0.000 1.488 36 F HN -0.337 8.275 8.300 0.701 0.109 0.619 37 V N -4.053 115.839 119.914 -0.037 0.000 2.668 37 V HA 0.543 4.773 4.120 -0.070 -0.152 0.304 37 V C -1.861 174.085 176.094 -0.247 0.000 1.071 37 V CA -2.860 59.401 62.300 -0.065 0.000 0.894 37 V CB 3.342 35.276 31.823 0.184 0.000 1.008 37 V HN -0.399 7.874 8.190 0.172 0.020 0.425 38 C N 4.840 123.960 119.300 -0.301 0.000 2.632 38 C HA -0.043 4.422 4.460 0.008 0.000 0.415 38 C C 1.222 176.181 174.990 -0.051 0.000 1.332 38 C CA 1.376 60.327 59.018 -0.112 0.000 1.874 38 C CB -0.557 27.171 27.740 -0.021 0.000 2.596 38 C HN 0.005 8.138 8.230 -0.162 0.000 0.590 39 A N 7.234 130.025 122.820 -0.048 0.000 2.024 39 A HA -0.401 3.983 4.320 0.107 0.000 0.220 39 A C 0.732 177.831 177.584 -0.809 0.000 1.164 39 A CA 2.834 54.746 52.037 -0.208 0.000 0.643 39 A CB -0.053 18.761 19.000 -0.310 0.000 0.806 39 A HN 1.132 9.205 8.150 0.053 0.109 0.451 40 Q N -3.587 115.857 119.800 -0.594 0.000 2.304 40 Q HA -0.087 3.800 4.340 -0.754 0.000 0.204 40 Q C 0.606 176.136 176.000 -0.782 0.000 0.936 40 Q CA 1.682 57.103 55.803 -0.636 0.000 0.878 40 Q CB 1.237 29.906 28.738 -0.114 0.000 0.983 40 Q HN 0.352 8.435 8.270 -0.243 0.041 0.516 41 C N -3.255 115.797 119.300 -0.413 0.000 2.693 41 C HA 0.329 4.763 4.460 -0.044 0.000 0.286 41 C C 1.918 176.935 174.990 0.045 0.000 1.277 41 C CA -1.651 57.308 59.018 -0.099 0.000 1.705 41 C CB -1.722 26.049 27.740 0.052 0.000 1.879 41 C HN 0.104 8.117 8.230 -0.276 0.052 0.607 42 F N 1.560 121.541 119.950 0.052 0.000 2.601 42 F HA -0.256 4.137 4.527 -0.007 0.130 0.293 42 F C -1.131 174.682 175.800 0.022 0.000 1.344 42 F CA -2.059 55.958 58.000 0.027 0.000 1.480 42 F CB -3.304 35.727 39.000 0.050 0.000 1.116 42 F HN 0.824 8.562 8.300 -0.880 0.034 0.605 43 Q N -0.642 119.388 119.800 0.382 0.000 2.214 43 Q HA 0.183 4.622 4.340 0.165 0.000 0.251 43 Q C -0.367 175.702 176.000 0.115 0.000 0.936 43 Q CA -1.831 54.092 55.803 0.201 0.000 0.894 43 Q CB 1.393 30.223 28.738 0.153 0.000 1.252 43 Q HN 0.180 8.275 8.270 0.286 0.347 0.448 44 Q N 1.683 121.533 119.800 0.085 0.000 2.349 44 Q HA -0.086 4.545 4.340 0.094 -0.235 0.287 44 Q C 0.107 176.131 176.000 0.041 0.000 1.044 44 Q CA 0.658 56.509 55.803 0.079 0.000 0.918 44 Q CB 0.598 29.386 28.738 0.083 0.000 1.242 44 Q HN 0.241 8.561 8.270 0.083 0.000 0.405 45 F N 6.374 126.282 119.950 -0.070 0.000 2.472 45 F HA 0.260 4.754 4.527 -0.055 0.000 0.364 45 F C -1.764 174.050 175.800 0.025 0.000 1.090 45 F CA -2.071 55.892 58.000 -0.062 0.000 1.188 45 F CB 1.149 40.055 39.000 -0.156 0.000 1.105 45 F HN -0.276 8.111 8.300 0.144 0.000 0.536 46 P HA 0.064 4.383 4.420 -0.168 0.000 0.267 46 P C -0.166 177.066 177.300 -0.113 0.000 1.205 46 P CA 0.177 63.043 63.100 -0.390 0.000 0.765 46 P CB 0.692 32.139 31.700 -0.422 0.000 0.828 47 E N 1.928 122.161 120.200 0.055 0.000 3.801 47 E HA -0.396 4.004 4.350 0.084 0.000 0.319 47 E C -0.239 176.516 176.600 0.259 0.000 0.784 47 E CA 0.519 57.009 56.400 0.150 0.000 1.183 47 E CB -0.429 29.379 29.700 0.179 0.000 1.601 47 E HN 0.588 8.954 8.360 0.009 0.000 0.441 48 G N -3.717 105.305 108.800 0.370 0.000 2.155 48 G HA2 -0.402 3.887 3.960 0.425 0.000 0.257 48 G HA3 -0.402 3.619 3.960 0.102 0.000 0.257 48 G C -0.500 174.685 174.900 0.475 0.000 0.983 48 G CA 0.647 45.965 45.100 0.363 0.000 0.676 48 G HN -0.258 8.128 8.290 0.324 0.098 0.528 49 L N 1.074 122.541 121.223 0.406 0.000 2.281 49 L HA 0.146 4.486 4.340 0.000 0.000 0.285 49 L C -1.335 175.182 176.870 -0.588 0.000 1.074 49 L CA 0.362 55.160 54.840 -0.071 0.000 0.817 49 L CB 0.136 42.219 42.059 0.040 0.000 1.168 49 L HN -0.879 7.777 8.230 0.786 0.045 0.434 50 F N 5.246 124.793 119.950 -0.671 0.000 2.603 50 F HA 0.232 4.387 4.527 -0.620 0.000 0.317 50 F C -2.014 173.205 175.800 -0.969 0.000 1.066 50 F CA -2.612 54.970 58.000 -0.697 0.000 0.941 50 F CB 4.765 43.367 39.000 -0.663 0.000 1.291 50 F HN -0.131 7.985 8.300 -0.307 0.000 0.472 51 Y N 0.090 120.291 120.300 -0.166 0.000 2.386 51 Y HA 0.170 4.482 4.550 -0.396 0.000 0.334 51 Y C -2.162 173.436 175.900 -0.504 0.000 1.002 51 Y CA -1.001 56.911 58.100 -0.314 0.000 1.068 51 Y CB 3.839 42.265 38.460 -0.057 0.000 1.203 51 Y HN -0.137 8.332 8.280 0.314 0.000 0.443 52 E N 3.523 123.357 120.200 -0.611 0.000 2.227 52 E HA 0.056 4.040 4.350 -0.610 0.000 0.282 52 E C -1.432 174.733 176.600 -0.726 0.000 1.015 52 E CA -0.186 55.831 56.400 -0.638 0.000 0.823 52 E CB 1.447 30.736 29.700 -0.685 0.000 1.081 52 E HN 0.288 8.256 8.360 -0.652 0.000 0.396 53 F N 4.471 124.341 119.950 -0.132 0.000 2.574 53 F HA 0.200 4.642 4.527 -0.141 0.000 0.313 53 F C -0.710 175.211 175.800 0.202 0.000 1.130 53 F CA -0.305 57.709 58.000 0.023 0.000 0.936 53 F CB 3.956 43.081 39.000 0.209 0.000 1.219 53 F HN 0.859 9.072 8.300 0.027 0.103 0.445 54 E N 3.156 123.543 120.200 0.313 0.000 2.328 54 E HA -0.475 3.997 4.350 0.205 0.000 0.233 54 E C 0.346 177.040 176.600 0.158 0.000 1.219 54 E CA 0.608 57.175 56.400 0.278 0.000 0.717 54 E CB -0.507 29.446 29.700 0.421 0.000 1.210 54 E HN 0.922 9.405 8.360 0.205 0.000 0.381 55 G N -6.480 102.352 108.800 0.054 0.000 2.253 55 G HA2 -0.369 3.581 3.960 -0.017 0.000 0.251 55 G HA3 -0.369 3.617 3.960 0.043 0.000 0.251 55 G C -0.875 174.016 174.900 -0.015 0.000 0.998 55 G CA 0.419 45.529 45.100 0.016 0.000 0.621 55 G HN 0.070 8.346 8.290 0.001 0.014 0.524 56 R N 0.959 121.455 120.500 -0.008 0.000 2.732 56 R HA 0.298 4.544 4.340 -0.155 0.000 0.278 56 R C -1.462 174.611 176.300 -0.379 0.000 0.976 56 R CA -2.225 53.765 56.100 -0.185 0.000 0.963 56 R CB 1.717 31.904 30.300 -0.190 0.000 1.150 56 R HN -0.210 7.925 8.270 0.096 0.192 0.478 57 K N 0.998 121.085 120.400 -0.522 0.000 2.292 57 K HA 0.448 4.478 4.320 -0.483 0.000 0.257 57 K C -1.221 175.159 176.600 -0.367 0.000 0.940 57 K CA -0.111 55.817 56.287 -0.599 0.000 0.811 57 K CB 2.301 34.197 32.500 -1.007 0.000 1.120 57 K HN 0.324 8.334 8.250 -0.401 0.000 0.428 58 Y N 0.190 120.655 120.300 0.276 0.000 2.545 58 Y HA 0.511 5.338 4.550 0.462 0.000 0.348 58 Y C 0.109 176.339 175.900 0.550 0.000 1.002 58 Y CA -1.182 57.190 58.100 0.453 0.000 1.039 58 Y CB 3.982 42.618 38.460 0.293 0.000 1.271 58 Y HN 0.615 9.029 8.280 0.224 0.000 0.467 59 C N -0.209 119.449 119.300 0.596 0.000 2.745 59 C HA 0.055 4.822 4.460 0.512 0.000 0.387 59 C C 1.524 176.782 174.990 0.447 0.000 1.312 59 C CA -0.798 58.488 59.018 0.447 0.000 2.204 59 C CB 0.518 28.454 27.740 0.327 0.000 2.686 59 C HN 0.492 9.185 8.230 0.496 -0.165 0.705 60 E N 1.098 121.455 120.200 0.262 0.000 2.118 60 E HA -0.504 3.996 4.350 0.249 0.000 0.195 60 E C 1.089 177.808 176.600 0.198 0.000 0.992 60 E CA 3.434 59.846 56.400 0.019 0.000 0.804 60 E CB -0.377 28.923 29.700 -0.666 0.000 0.741 60 E HN 0.446 8.993 8.360 0.311 0.000 0.458 61 H N 1.026 120.147 119.070 0.085 0.000 2.265 61 H HA -0.326 4.222 4.556 -0.013 0.000 0.295 61 H C 1.457 176.790 175.328 0.008 0.000 1.084 61 H CA 2.962 59.037 56.048 0.045 0.000 1.261 61 H CB -0.614 29.213 29.762 0.107 0.000 1.360 61 H HN -0.004 8.435 8.280 0.292 0.016 0.487 62 D N -1.422 118.793 120.400 -0.308 0.000 2.183 62 D HA -0.323 3.939 4.640 -0.630 0.000 0.203 62 D C 1.994 178.102 176.300 -0.321 0.000 0.969 62 D CA 2.402 56.146 54.000 -0.427 0.000 0.842 62 D CB -0.448 40.199 40.800 -0.256 0.000 0.957 62 D HN -0.667 7.680 8.370 -0.040 0.000 0.484 63 F N 1.841 121.665 119.950 -0.211 0.000 2.134 63 F HA -0.414 3.807 4.527 -0.510 0.000 0.299 63 F C 0.784 176.384 175.800 -0.334 0.000 1.097 63 F CA 3.255 61.070 58.000 -0.308 0.000 1.264 63 F CB -0.059 38.842 39.000 -0.166 0.000 1.001 63 F HN -0.065 8.276 8.300 0.217 0.089 0.479 64 Q N -1.114 118.039 119.800 -1.079 0.000 2.119 64 Q HA -0.467 2.843 4.340 -1.717 0.000 0.201 64 Q C 2.461 178.106 176.000 -0.592 0.000 0.972 64 Q CA 2.741 57.896 55.803 -1.080 0.000 0.847 64 Q CB -0.499 27.904 28.738 -0.558 0.000 0.903 64 Q HN 0.478 8.373 8.270 -0.455 0.102 0.433 65 M N -0.364 118.989 119.600 -0.412 0.000 2.080 65 M HA -0.405 4.023 4.480 -0.222 -0.081 0.260 65 M C 1.409 177.517 176.300 -0.320 0.000 1.068 65 M CA 3.941 59.068 55.300 -0.288 0.000 1.109 65 M CB 0.330 32.785 32.600 -0.242 0.000 1.342 65 M HN -0.808 7.192 8.290 -0.369 0.069 0.405 66 L N -4.180 116.808 121.223 -0.392 0.000 2.027 66 L HA -0.297 3.865 4.340 -0.296 0.000 0.206 66 L C 2.312 178.954 176.870 -0.380 0.000 1.074 66 L CA 2.342 56.968 54.840 -0.356 0.000 0.745 66 L CB -0.073 41.750 42.059 -0.394 0.000 0.898 66 L HN -0.382 7.568 8.230 -0.467 0.000 0.433 67 F N -2.086 117.536 119.950 -0.547 0.000 2.502 67 F HA -0.147 4.208 4.527 -0.287 0.000 0.298 67 F C 0.387 175.950 175.800 -0.395 0.000 1.111 67 F CA 1.816 59.521 58.000 -0.493 0.000 1.445 67 F CB 0.839 39.362 39.000 -0.794 0.000 1.081 67 F HN -0.020 7.917 8.300 -0.428 0.106 0.558 68 A N -3.477 119.178 122.820 -0.274 0.000 2.593 68 A HA 0.448 4.678 4.320 -0.149 0.000 0.290 68 A C -3.163 174.318 177.584 -0.171 0.000 1.126 68 A CA -2.191 49.731 52.037 -0.191 0.000 0.695 68 A CB 0.529 19.416 19.000 -0.189 0.000 1.290 68 A HN 0.200 7.928 8.150 -0.333 0.223 0.414 69 P HA 0.140 4.498 4.420 -0.103 0.000 0.293 69 P C -1.172 176.070 177.300 -0.097 0.000 1.285 69 P CA 0.029 63.069 63.100 -0.100 0.000 0.775 69 P CB 0.334 31.989 31.700 -0.074 0.000 1.351 70 C N 0.000 119.257 119.300 -0.071 0.000 2.653 70 C HA 0.000 4.425 4.460 -0.058 0.000 0.325 70 C CA 0.000 58.985 59.018 -0.056 0.000 1.963 70 C CB 0.000 27.710 27.740 -0.050 0.000 2.134 70 C HN 0.000 8.192 8.230 -0.063 0.000 0.568