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 2k6a_1_A DATA FIRST_RESID 1 DATA SEQUENCE SATTIGPNTc SIDDYKPYcc QSMSGSASLG cVVGVIGSQc GASVKccKDD DATA SEQUENCE VTNTGNSFLI INAANcVA 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 S HA 0.000 4.474 4.470 0.007 0.000 0.327 1 S C 0.000 174.605 174.600 0.008 0.000 1.055 1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1 S CB 0.000 63.204 63.200 0.007 0.000 0.593 2 A N 1.444 124.269 122.820 0.008 0.000 2.608 2 A HA 0.236 4.562 4.320 0.009 0.000 0.292 2 A C -1.776 175.812 177.584 0.007 0.000 1.066 2 A CA 0.041 52.084 52.037 0.009 0.000 0.676 2 A CB 1.920 20.927 19.000 0.011 0.000 1.277 2 A HN -0.447 7.707 8.150 0.007 0.000 0.413 3 T N 1.365 115.923 114.554 0.007 0.000 2.728 3 T HA 0.172 4.524 4.350 0.003 0.000 0.296 3 T C 0.003 174.705 174.700 0.003 0.000 0.940 3 T CA -0.593 61.510 62.100 0.004 0.000 1.013 3 T CB 0.483 69.353 68.868 0.004 0.000 0.912 3 T HN 0.420 8.665 8.240 0.008 0.000 0.484 4 T N 9.117 123.672 114.554 0.002 0.000 2.782 4 T HA 0.336 4.942 4.350 0.001 -0.256 0.298 4 T C 0.163 174.860 174.700 -0.004 0.000 0.944 4 T CA 0.269 62.369 62.100 0.000 0.000 1.001 4 T CB -0.072 68.796 68.868 0.001 0.000 0.932 4 T HN 0.294 8.535 8.240 0.002 0.000 0.524 5 I N 3.807 124.373 120.570 -0.007 0.000 2.662 5 I HA 0.297 4.461 4.170 -0.010 0.000 0.291 5 I C -1.163 174.945 176.117 -0.016 0.000 1.046 5 I CA -0.565 60.727 61.300 -0.012 0.000 1.361 5 I CB 2.027 40.016 38.000 -0.018 0.000 1.429 5 I HN 0.167 8.374 8.210 -0.005 0.000 0.558 6 G N 0.788 109.578 108.800 -0.017 0.000 2.795 6 G HA2 0.411 4.360 3.960 -0.018 0.000 0.267 6 G HA3 0.411 4.362 3.960 -0.015 0.000 0.267 6 G C -1.579 173.305 174.900 -0.027 0.000 1.362 6 G CA -1.509 43.579 45.100 -0.019 0.000 1.048 6 G HN 0.080 8.360 8.290 -0.016 0.000 0.547 7 P HA 0.092 4.485 4.420 -0.045 0.000 0.245 7 P C -1.066 176.216 177.300 -0.031 0.000 1.212 7 P CA 0.076 63.156 63.100 -0.034 0.000 0.774 7 P CB 0.729 32.412 31.700 -0.028 0.000 0.999 8 N N -1.826 116.860 118.700 -0.023 0.000 2.553 8 N HA 0.147 4.877 4.740 -0.017 0.000 0.298 8 N C 0.358 175.861 175.510 -0.012 0.000 1.596 8 N CA -0.691 52.349 53.050 -0.016 0.000 0.910 8 N CB -0.051 38.430 38.487 -0.011 0.000 1.336 8 N HN -0.284 7.991 8.380 -0.021 0.093 0.497 9 T N 0.314 114.858 114.554 -0.017 0.000 2.770 9 T HA 0.009 4.354 4.350 -0.008 0.000 0.258 9 T C 0.089 174.788 174.700 -0.001 0.000 1.039 9 T CA 1.509 63.602 62.100 -0.012 0.000 1.143 9 T CB 0.520 69.376 68.868 -0.019 0.000 0.866 9 T HN -0.393 7.831 8.240 -0.027 0.000 0.428 10 c N 3.339 121.939 118.600 0.000 0.000 2.362 10 c HA 0.221 4.807 4.570 0.027 0.000 0.309 10 c C -1.247 172.862 174.090 0.031 0.000 1.110 10 c CA -1.129 55.214 56.329 0.025 0.000 1.485 10 c CB -0.852 41.684 42.510 0.043 0.000 1.949 10 c HN 0.144 8.365 8.230 -0.014 0.000 0.419 11 S N 4.558 120.276 115.700 0.031 0.000 2.497 11 S HA 0.188 4.670 4.470 0.020 0.000 0.193 11 S C -1.322 173.307 174.600 0.048 0.000 1.360 11 S CA -0.346 57.870 58.200 0.027 0.000 1.204 11 S CB -0.458 62.748 63.200 0.011 0.000 1.171 11 S HN 0.516 8.842 8.310 0.028 0.000 0.502 12 I N 3.347 123.972 120.570 0.091 0.000 2.411 12 I HA 0.159 4.386 4.170 0.095 0.000 0.284 12 I C -0.868 175.337 176.117 0.147 0.000 1.012 12 I CA -0.610 60.775 61.300 0.142 0.000 1.119 12 I CB 1.315 39.437 38.000 0.204 0.000 1.261 12 I HN -0.539 7.682 8.210 0.106 0.052 0.448 13 D N 7.413 127.839 120.400 0.043 0.000 4.508 13 D HA -0.516 4.093 4.640 -0.051 0.000 0.178 13 D C -0.608 175.581 176.300 -0.185 0.000 0.644 13 D CA 2.670 56.622 54.000 -0.080 0.000 1.244 13 D CB -0.271 40.453 40.800 -0.127 0.000 0.727 13 D HN 0.497 8.893 8.370 0.044 0.000 0.495 14 D N -0.144 119.997 120.400 -0.431 0.000 2.594 14 D HA 0.179 4.713 4.640 -0.178 0.000 0.256 14 D C -1.205 174.906 176.300 -0.315 0.000 1.393 14 D CA -0.304 53.495 54.000 -0.335 0.000 0.797 14 D CB 1.208 41.817 40.800 -0.318 0.000 1.110 14 D HN -0.048 7.824 8.370 -0.830 0.000 0.495 15 Y N 0.869 121.188 120.300 0.031 0.000 2.600 15 Y HA 0.040 4.701 4.550 0.080 -0.063 0.351 15 Y C -0.215 175.710 175.900 0.042 0.000 1.042 15 Y CA -0.705 57.427 58.100 0.053 0.000 1.333 15 Y CB -1.430 37.055 38.460 0.042 0.000 1.172 15 Y HN 0.158 8.315 8.280 -0.205 0.000 0.517 16 K N 3.406 123.901 120.400 0.159 0.000 2.219 16 K HA 0.268 4.570 4.320 -0.029 0.000 0.258 16 K C -2.067 174.506 176.600 -0.045 0.000 1.008 16 K CA -1.903 54.375 56.287 -0.015 0.000 0.928 16 K CB 0.908 33.307 32.500 -0.168 0.000 0.983 16 K HN -0.212 8.165 8.250 0.212 0.000 0.484 17 P HA 0.338 4.916 4.420 -0.007 -0.163 0.282 17 P C -1.482 175.655 177.300 -0.272 0.000 1.274 17 P CA -0.350 62.678 63.100 -0.121 0.000 0.770 17 P CB 0.131 31.773 31.700 -0.096 0.000 0.867 18 Y N 3.990 124.282 120.300 -0.013 0.000 2.425 18 Y HA 0.309 4.946 4.550 -0.039 -0.111 0.344 18 Y C -1.389 174.485 175.900 -0.043 0.000 0.969 18 Y CA -1.116 56.962 58.100 -0.035 0.000 1.052 18 Y CB 4.492 42.926 38.460 -0.044 0.000 1.215 18 Y HN 0.978 9.233 8.280 0.133 0.105 0.451 19 c N 3.899 122.569 118.600 0.116 0.000 2.192 19 c HA 0.266 4.983 4.570 0.043 -0.122 0.337 19 c C -0.896 173.202 174.090 0.014 0.000 1.103 19 c CA -0.053 56.306 56.329 0.049 0.000 1.581 19 c CB -2.197 40.331 42.510 0.031 0.000 2.070 19 c HN 0.888 9.193 8.230 0.126 0.000 0.485 20 c N 8.437 127.042 118.600 0.008 0.000 2.341 20 c HA 0.375 5.063 4.570 -0.085 -0.169 0.338 20 c C -1.781 172.303 174.090 -0.011 0.000 1.257 20 c CA -1.208 55.101 56.329 -0.033 0.000 1.883 20 c CB 2.671 45.160 42.510 -0.035 0.000 2.334 20 c HN 1.086 9.226 8.230 0.025 0.105 0.524 21 Q N 4.673 124.467 119.800 -0.009 0.000 2.330 21 Q HA 0.448 4.801 4.340 0.022 0.000 0.269 21 Q C -0.995 175.020 176.000 0.024 0.000 1.022 21 Q CA -1.679 54.139 55.803 0.026 0.000 0.796 21 Q CB 3.286 32.065 28.738 0.069 0.000 1.271 21 Q HN 0.719 8.838 8.270 -0.040 0.127 0.450 22 S N 4.582 120.293 115.700 0.018 0.000 2.528 22 S HA -0.019 4.455 4.470 0.007 0.000 0.277 22 S C -0.004 174.612 174.600 0.027 0.000 1.297 22 S CA 0.215 58.423 58.200 0.014 0.000 1.052 22 S CB 0.449 63.653 63.200 0.007 0.000 0.917 22 S HN 0.284 8.604 8.310 0.017 0.000 0.492 23 M N 5.204 124.821 119.600 0.028 0.000 2.228 23 M HA 0.054 4.559 4.480 0.042 0.000 0.326 23 M C 0.386 176.699 176.300 0.021 0.000 1.122 23 M CA 0.289 55.609 55.300 0.033 0.000 1.161 23 M CB 0.752 33.374 32.600 0.038 0.000 1.437 23 M HN -0.199 8.105 8.290 0.022 0.000 0.465 24 S N 3.047 118.759 115.700 0.020 0.000 2.343 24 S HA -0.105 4.373 4.470 0.012 0.000 0.212 24 S C 1.049 175.655 174.600 0.010 0.000 1.033 24 S CA 1.384 59.592 58.200 0.013 0.000 1.004 24 S CB 0.217 63.425 63.200 0.012 0.000 0.977 24 S HN 0.288 8.612 8.310 0.023 0.000 0.427 25 G N 0.803 109.609 108.800 0.010 0.000 3.707 25 G HA2 0.211 4.175 3.960 0.006 0.000 0.286 25 G HA3 0.211 4.175 3.960 0.006 0.000 0.286 25 G C -1.460 173.446 174.900 0.008 0.000 1.112 25 G CA -0.764 44.340 45.100 0.008 0.000 0.861 25 G HN 0.170 8.466 8.290 0.011 0.000 0.534 26 S N -0.537 115.169 115.700 0.011 0.000 2.538 26 S HA 0.086 4.562 4.470 0.009 0.000 0.288 26 S C -0.485 174.121 174.600 0.010 0.000 1.108 26 S CA -0.570 57.637 58.200 0.012 0.000 0.971 26 S CB 2.104 65.316 63.200 0.019 0.000 1.041 26 S HN -0.664 7.571 8.310 0.013 0.083 0.483 27 A N 5.736 128.560 122.820 0.006 0.000 3.033 27 A HA 0.036 4.356 4.320 -0.000 0.000 0.250 27 A C -1.429 176.155 177.584 -0.001 0.000 1.633 27 A CA -0.368 51.669 52.037 0.001 0.000 1.290 27 A CB -1.266 17.733 19.000 -0.002 0.000 1.048 27 A HN 0.509 8.663 8.150 0.006 0.000 0.648 28 S N -0.990 114.713 115.700 0.004 0.000 2.557 28 S HA 0.420 4.999 4.470 -0.012 -0.117 0.291 28 S C -1.343 173.256 174.600 -0.002 0.000 1.116 28 S CA -1.107 57.094 58.200 0.001 0.000 0.992 28 S CB 2.559 65.771 63.200 0.020 0.000 1.028 28 S HN -0.484 7.734 8.310 0.010 0.098 0.484 29 L N 3.799 125.002 121.223 -0.032 0.000 2.278 29 L HA 0.104 4.429 4.340 -0.025 0.000 0.287 29 L C 0.179 176.997 176.870 -0.086 0.000 1.072 29 L CA -0.722 54.087 54.840 -0.051 0.000 0.819 29 L CB 0.230 42.243 42.059 -0.078 0.000 1.176 29 L HN 0.805 9.008 8.230 -0.045 0.000 0.435 30 G N 3.336 112.109 108.800 -0.044 0.000 2.508 30 G HA2 0.046 3.919 3.960 -0.145 0.000 0.301 30 G HA3 0.046 4.091 3.960 0.142 0.000 0.301 30 G C -1.623 173.029 174.900 -0.414 0.000 0.965 30 G CA -0.126 44.903 45.100 -0.118 0.000 1.339 30 G HN 0.551 8.845 8.290 0.005 0.000 0.455 31 c N 7.013 125.240 118.600 -0.623 0.000 2.411 31 c HA 0.876 5.524 4.570 -0.277 -0.244 0.330 31 c C -1.201 172.562 174.090 -0.544 0.000 1.224 31 c CA -1.038 55.029 56.329 -0.437 0.000 1.770 31 c CB 2.128 44.447 42.510 -0.319 0.000 2.297 31 c HN 0.972 8.816 8.230 -0.644 0.000 0.507 32 V N 4.679 124.462 119.914 -0.218 0.000 2.513 32 V HA 0.293 4.345 4.120 -0.112 0.000 0.299 32 V C -1.419 174.742 176.094 0.112 0.000 1.035 32 V CA -1.295 60.969 62.300 -0.060 0.000 0.889 32 V CB 2.508 34.343 31.823 0.020 0.000 0.988 32 V HN 0.857 8.859 8.190 -0.118 0.117 0.440 33 V N 6.174 126.156 119.914 0.113 0.000 2.529 33 V HA -0.114 3.865 4.120 -0.235 0.000 0.292 33 V C -0.301 175.726 176.094 -0.110 0.000 1.028 33 V CA 0.296 62.567 62.300 -0.049 0.000 1.074 33 V CB 0.689 32.495 31.823 -0.028 0.000 0.958 33 V HN 0.612 8.863 8.190 0.103 0.000 0.481 34 G N 8.110 116.779 108.800 -0.218 0.000 2.364 34 G HA2 0.063 3.980 3.960 -0.071 0.000 0.267 34 G HA3 0.063 4.000 3.960 -0.140 -0.061 0.267 34 G C -1.562 173.270 174.900 -0.114 0.000 1.233 34 G CA -0.060 44.961 45.100 -0.131 0.000 0.885 34 G HN -0.073 7.969 8.290 -0.414 0.000 0.490 35 V N 1.858 121.734 119.914 -0.063 0.000 3.229 35 V HA 0.508 4.592 4.120 -0.061 0.000 0.310 35 V C -0.351 175.722 176.094 -0.034 0.000 1.206 35 V CA -4.048 58.223 62.300 -0.048 0.000 1.051 35 V CB 2.934 34.739 31.823 -0.030 0.000 1.183 35 V HN 0.288 8.452 8.190 -0.044 0.000 0.466 36 I N 0.693 121.247 120.570 -0.026 0.000 2.483 36 I HA -0.334 3.823 4.170 -0.021 0.000 0.291 36 I C 0.903 177.012 176.117 -0.012 0.000 1.112 36 I CA 1.163 62.452 61.300 -0.019 0.000 1.350 36 I CB -1.354 36.636 38.000 -0.016 0.000 1.419 36 I HN 0.216 8.411 8.210 -0.026 0.000 0.523 37 G N 7.735 116.528 108.800 -0.010 0.000 2.138 37 G HA2 -0.299 3.658 3.960 -0.004 0.000 0.193 37 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.193 37 G C -0.623 174.276 174.900 -0.002 0.000 0.998 37 G CA -0.366 44.731 45.100 -0.005 0.000 0.668 37 G HN 0.578 8.860 8.290 -0.013 0.000 0.516 38 S N 2.311 118.008 115.700 -0.005 0.000 2.499 38 S HA -0.077 4.396 4.470 0.006 0.000 0.275 38 S C -0.739 173.863 174.600 0.004 0.000 1.257 38 S CA 0.447 58.647 58.200 0.001 0.000 1.050 38 S CB 0.639 63.836 63.200 -0.004 0.000 0.937 38 S HN -0.626 7.678 8.310 -0.010 0.000 0.490 39 Q N 6.507 126.314 119.800 0.010 0.000 2.664 39 Q HA 0.086 4.431 4.340 0.008 0.000 0.223 39 Q C -0.723 175.286 176.000 0.016 0.000 1.298 39 Q CA -0.688 55.122 55.803 0.012 0.000 0.965 39 Q CB -0.557 28.189 28.738 0.013 0.000 1.510 39 Q HN 0.471 8.748 8.270 0.013 0.000 0.567 40 c N 5.869 124.477 118.600 0.013 0.000 2.459 40 c HA 0.022 4.605 4.570 0.022 0.000 0.358 40 c C 0.517 174.617 174.090 0.017 0.000 1.162 40 c CA 0.641 56.980 56.329 0.016 0.000 1.559 40 c CB -1.362 41.154 42.510 0.011 0.000 2.132 40 c HN 0.440 8.651 8.230 0.008 0.024 0.536 41 G N 4.347 113.160 108.800 0.022 0.000 3.371 41 G HA2 0.158 4.127 3.960 0.016 0.000 0.248 41 G HA3 0.158 4.131 3.960 0.022 0.000 0.248 41 G C -1.494 173.419 174.900 0.022 0.000 1.161 41 G CA -0.073 45.039 45.100 0.020 0.000 0.796 41 G HN 0.284 8.590 8.290 0.027 0.000 0.539 42 A N 0.347 123.180 122.820 0.023 0.000 2.470 42 A HA 0.623 4.956 4.320 0.022 0.000 0.271 42 A C -1.103 176.491 177.584 0.018 0.000 1.269 42 A CA -1.451 50.600 52.037 0.023 0.000 0.828 42 A CB 2.001 21.019 19.000 0.029 0.000 1.374 42 A HN -0.681 7.382 8.150 0.023 0.100 0.454 43 S N 0.550 116.259 115.700 0.015 0.000 2.429 43 S HA -0.014 4.462 4.470 0.011 0.000 0.292 43 S C -0.833 173.779 174.600 0.019 0.000 1.183 43 S CA 0.084 58.291 58.200 0.013 0.000 1.088 43 S CB -0.531 62.673 63.200 0.007 0.000 1.018 43 S HN -0.111 8.208 8.310 0.015 0.000 0.511 44 V N 6.601 126.527 119.914 0.019 0.000 2.287 44 V HA 0.238 4.603 4.120 0.036 -0.224 0.246 44 V C 0.287 176.398 176.094 0.029 0.000 1.165 44 V CA -1.127 61.188 62.300 0.025 0.000 1.088 44 V CB -1.809 30.022 31.823 0.013 0.000 1.242 44 V HN 0.263 8.461 8.190 0.014 0.000 0.497 45 K N 6.353 126.782 120.400 0.049 0.000 2.168 45 K HA 0.373 4.707 4.320 0.024 0.000 0.239 45 K C -1.541 175.111 176.600 0.087 0.000 0.999 45 K CA -2.195 54.119 56.287 0.046 0.000 0.900 45 K CB 2.392 34.910 32.500 0.029 0.000 1.111 45 K HN 0.483 8.772 8.250 0.066 0.000 0.452 46 c N -0.404 118.237 118.600 0.068 0.000 2.239 46 c HA 0.942 5.854 4.570 0.164 -0.243 0.323 46 c C -0.084 174.095 174.090 0.149 0.000 1.205 46 c CA -1.480 54.922 56.329 0.123 0.000 1.584 46 c CB -1.814 40.750 42.510 0.091 0.000 2.201 46 c HN 0.281 8.525 8.230 0.024 0.000 0.475 47 c N 4.749 123.525 118.600 0.294 0.000 2.848 47 c HA 0.219 4.901 4.570 0.187 0.000 0.317 47 c C -0.693 173.638 174.090 0.401 0.000 1.260 47 c CA -1.261 55.226 56.329 0.263 0.000 1.656 47 c CB 4.043 46.597 42.510 0.073 0.000 2.174 47 c HN 0.734 9.216 8.230 0.419 0.000 0.479 48 K N 0.636 121.253 120.400 0.362 0.000 2.244 48 K HA 0.204 4.785 4.320 0.207 -0.137 0.200 48 K C 0.616 177.286 176.600 0.117 0.000 1.052 48 K CA 0.736 57.160 56.287 0.229 0.000 0.980 48 K CB 1.559 34.151 32.500 0.153 0.000 0.838 48 K HN 0.251 8.689 8.250 0.313 0.000 0.481 49 D N -0.786 119.639 120.400 0.042 0.000 3.852 49 D HA -0.394 4.349 4.640 -0.039 -0.127 0.164 49 D C -0.695 175.598 176.300 -0.012 0.000 0.807 49 D CA 2.661 56.632 54.000 -0.047 0.000 0.906 49 D CB 0.213 40.886 40.800 -0.212 0.000 0.424 49 D HN -0.560 7.851 8.370 0.069 0.000 0.365 50 D N -0.796 119.591 120.400 -0.023 0.000 2.402 50 D HA 0.135 4.785 4.640 0.016 0.000 0.252 50 D C 0.052 176.378 176.300 0.044 0.000 1.294 50 D CA -0.338 53.667 54.000 0.009 0.000 0.948 50 D CB 1.033 41.831 40.800 -0.003 0.000 1.202 50 D HN 0.062 8.389 8.370 -0.073 0.000 0.561 51 V N 1.771 121.724 119.914 0.066 0.000 3.271 51 V HA 0.317 4.667 4.120 0.096 -0.172 0.327 51 V C 0.179 176.298 176.094 0.041 0.000 1.389 51 V CA 0.322 62.669 62.300 0.079 0.000 1.156 51 V CB -0.211 31.669 31.823 0.095 0.000 1.103 51 V HN 0.374 8.596 8.190 0.054 0.000 0.453 52 T N -0.287 114.284 114.554 0.027 0.000 2.983 52 T HA -0.077 4.281 4.350 0.013 0.000 0.250 52 T C 0.612 175.322 174.700 0.016 0.000 1.037 52 T CA 2.010 64.120 62.100 0.016 0.000 1.142 52 T CB 0.162 69.035 68.868 0.009 0.000 0.876 52 T HN -0.423 7.991 8.240 0.027 -0.158 0.455 53 N N -0.294 118.417 118.700 0.018 0.000 2.382 53 N HA 0.170 4.919 4.740 0.016 0.000 0.200 53 N C -0.563 174.960 175.510 0.023 0.000 1.122 53 N CA 0.662 53.723 53.050 0.017 0.000 0.870 53 N CB 2.109 40.603 38.487 0.013 0.000 1.176 53 N HN -0.175 8.697 8.380 0.018 -0.482 0.474 54 T N 0.747 115.317 114.554 0.027 0.000 2.936 54 T HA 0.303 4.674 4.350 0.035 0.000 0.282 54 T C -1.293 173.439 174.700 0.053 0.000 1.003 54 T CA -0.979 61.142 62.100 0.034 0.000 1.005 54 T CB 1.428 70.310 68.868 0.023 0.000 1.097 54 T HN 0.062 8.698 8.240 0.024 -0.381 0.532 55 G N 1.080 109.919 108.800 0.065 0.000 2.327 55 G HA2 -0.210 3.824 3.960 0.122 0.000 0.234 55 G HA3 -0.210 3.806 3.960 0.092 0.000 0.234 55 G C -1.656 173.291 174.900 0.078 0.000 1.884 55 G CA 0.311 45.466 45.100 0.091 0.000 1.132 55 G HN 0.283 8.609 8.290 0.060 0.000 0.633 56 N N 2.483 121.235 118.700 0.087 0.000 3.195 56 N HA 0.340 5.120 4.740 0.066 0.000 0.306 56 N C 0.965 176.539 175.510 0.106 0.000 1.454 56 N CA -0.977 52.123 53.050 0.083 0.000 0.752 56 N CB 0.029 38.563 38.487 0.078 0.000 1.997 56 N HN -0.482 7.956 8.380 0.096 0.000 0.478 57 S N -1.674 114.103 115.700 0.128 0.000 2.522 57 S HA 0.042 4.593 4.470 0.134 0.000 0.227 57 S C -0.671 174.116 174.600 0.312 0.000 0.986 57 S CA 1.658 59.958 58.200 0.166 0.000 0.929 57 S CB 0.183 63.461 63.200 0.130 0.000 0.769 57 S HN 0.020 8.398 8.310 0.114 0.000 0.529 58 F N 0.945 120.920 119.950 0.043 0.000 2.654 58 F HA 0.270 4.943 4.527 0.053 -0.115 0.308 58 F C -2.212 173.611 175.800 0.037 0.000 1.108 58 F CA 0.100 58.124 58.000 0.041 0.000 0.957 58 F CB 4.505 43.520 39.000 0.024 0.000 1.309 58 F HN -0.400 8.316 8.300 0.246 -0.269 0.446 59 L N 2.356 123.451 121.223 -0.213 0.000 2.482 59 L HA 0.410 4.740 4.340 -0.017 0.000 0.263 59 L C -2.338 174.391 176.870 -0.235 0.000 0.957 59 L CA -0.351 54.403 54.840 -0.143 0.000 0.836 59 L CB 4.610 46.581 42.059 -0.147 0.000 1.324 59 L HN 0.905 8.711 8.230 -0.706 0.000 0.406 60 I N 3.450 123.958 120.570 -0.104 0.000 2.330 60 I HA 0.545 4.862 4.170 -0.125 -0.223 0.289 60 I C -0.289 175.756 176.117 -0.119 0.000 1.001 60 I CA -1.361 59.887 61.300 -0.087 0.000 1.193 60 I CB 1.267 39.274 38.000 0.011 0.000 1.345 60 I HN 0.193 8.374 8.210 -0.049 0.000 0.461 61 I N 8.352 128.831 120.570 -0.152 0.000 2.331 61 I HA 0.012 4.284 4.170 -0.144 -0.188 0.292 61 I C -0.683 175.384 176.117 -0.083 0.000 0.998 61 I CA -0.795 60.418 61.300 -0.144 0.000 1.267 61 I CB 1.279 39.163 38.000 -0.193 0.000 1.386 61 I HN 0.620 8.733 8.210 -0.163 0.000 0.476 62 N N 7.238 125.901 118.700 -0.062 0.000 2.623 62 N HA 0.002 4.722 4.740 -0.032 0.000 0.263 62 N C 0.066 175.555 175.510 -0.034 0.000 1.218 62 N CA -1.542 51.486 53.050 -0.038 0.000 0.949 62 N CB -0.728 37.743 38.487 -0.026 0.000 1.270 62 N HN 0.575 8.915 8.380 -0.066 0.000 0.507 63 A N 0.904 123.698 122.820 -0.043 0.000 1.344 63 A HA -0.445 3.850 4.320 -0.042 0.000 0.222 63 A C -0.040 177.523 177.584 -0.035 0.000 0.364 63 A CA 2.454 54.468 52.037 -0.037 0.000 1.096 63 A CB -1.938 17.046 19.000 -0.026 0.000 1.468 63 A HN -0.010 7.989 8.150 -0.055 0.118 0.722 64 A N -0.518 122.286 122.820 -0.026 0.000 2.810 64 A HA -0.076 4.231 4.320 -0.021 0.000 0.247 64 A C -0.687 176.891 177.584 -0.010 0.000 1.576 64 A CA 0.016 52.042 52.037 -0.018 0.000 1.294 64 A CB -1.259 17.734 19.000 -0.011 0.000 0.976 64 A HN 0.135 8.192 8.150 -0.024 0.079 0.631 65 N N -2.690 116.000 118.700 -0.017 0.000 2.110 65 N HA 0.180 4.941 4.740 0.035 0.000 0.230 65 N C -2.310 173.210 175.510 0.016 0.000 1.353 65 N CA 0.411 53.465 53.050 0.005 0.000 0.807 65 N CB 2.781 41.254 38.487 -0.022 0.000 1.244 65 N HN 0.154 8.406 8.380 -0.031 0.109 0.504 66 c N -1.349 117.236 118.600 -0.026 0.000 2.563 66 c HA 0.325 4.885 4.570 -0.017 0.000 0.314 66 c C -1.198 172.814 174.090 -0.131 0.000 1.199 66 c CA -0.993 55.304 56.329 -0.054 0.000 1.564 66 c CB 2.232 44.713 42.510 -0.049 0.000 2.173 66 c HN -0.787 7.422 8.230 -0.035 0.000 0.485 67 V N 1.462 121.225 119.914 -0.251 0.000 3.376 67 V HA 0.412 4.400 4.120 -0.220 0.000 0.313 67 V C -0.956 175.026 176.094 -0.187 0.000 1.393 67 V CA -0.465 61.654 62.300 -0.301 0.000 1.125 67 V CB 0.289 31.749 31.823 -0.605 0.000 1.037 67 V HN 0.034 8.065 8.190 -0.266 0.000 0.440 68 A N 0.000 122.747 122.820 -0.121 0.000 0.000 68 A HA 0.000 4.276 4.320 -0.073 0.000 0.000 68 A CA 0.000 51.994 52.037 -0.072 0.000 0.000 68 A CB 0.000 18.970 19.000 -0.051 0.000 0.000 68 A HN 0.000 8.007 8.150 -0.110 0.077 0.000