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 1b4o_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATVKFKYKGE EKQVDISKIK KVWRVGKMIS ATYDEGGGKT GRGAVSEKDA DATA SEQUENCE PKELLQMLEK QK 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 4.276 4.320 -0.073 0.000 0.244 1 A C 0.000 177.522 177.584 -0.103 0.000 1.274 1 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 1 A CB 0.000 18.958 19.000 -0.071 0.000 0.831 2 T N 1.237 115.720 114.554 -0.119 0.000 2.909 2 T HA 0.106 4.367 4.350 -0.148 0.000 0.286 2 T C 0.198 174.763 174.700 -0.224 0.000 1.002 2 T CA -1.089 60.916 62.100 -0.159 0.000 1.074 2 T CB 1.539 70.315 68.868 -0.154 0.000 0.984 2 T HN -0.117 8.060 8.240 -0.105 0.000 0.495 3 V N -1.454 118.281 119.914 -0.298 0.000 2.229 3 V HA -0.025 3.900 4.120 -0.326 0.000 0.245 3 V C -1.079 174.510 176.094 -0.842 0.000 1.243 3 V CA -1.106 60.928 62.300 -0.444 0.000 1.176 3 V CB -1.952 29.668 31.823 -0.339 0.000 1.323 3 V HN 0.188 8.228 8.190 -0.250 0.000 0.499 4 K N 6.959 127.029 120.400 -0.550 0.000 2.227 4 K HA 0.096 4.046 4.320 -0.616 0.000 0.280 4 K C -0.796 175.580 176.600 -0.373 0.000 1.041 4 K CA -0.167 55.824 56.287 -0.494 0.000 0.905 4 K CB 0.625 32.987 32.500 -0.230 0.000 1.068 4 K HN -0.534 7.512 8.250 -0.339 0.000 0.470 5 F N 3.913 123.831 119.950 -0.054 0.000 2.678 5 F HA 0.025 4.487 4.527 -0.107 0.000 0.166 5 F C -0.135 175.579 175.800 -0.145 0.000 1.247 5 F CA -0.546 57.388 58.000 -0.109 0.000 0.970 5 F CB 0.876 39.824 39.000 -0.086 0.000 1.771 5 F HN -0.024 8.005 8.300 -0.451 0.000 0.596 6 K N -1.908 118.502 120.400 0.017 0.000 5.829 6 K HA -0.220 4.103 4.320 0.005 0.000 0.459 6 K C -1.107 175.548 176.600 0.092 0.000 1.139 6 K CA 0.275 56.573 56.287 0.019 0.000 1.349 6 K CB -1.760 30.766 32.500 0.044 0.000 1.801 6 K HN -0.035 8.283 8.250 0.115 0.000 0.385 7 Y N 0.657 121.008 120.300 0.086 0.000 2.163 7 Y HA -0.118 4.466 4.550 0.057 0.000 0.288 7 Y C 1.664 177.591 175.900 0.044 0.000 1.112 7 Y CA 0.837 58.973 58.100 0.061 0.000 1.104 7 Y CB 0.002 38.497 38.460 0.058 0.000 1.016 7 Y HN -0.092 8.165 8.280 -0.039 0.000 0.497 8 K N -1.771 118.750 120.400 0.201 0.000 2.157 8 K HA 0.126 4.510 4.320 0.106 0.000 0.207 8 K C 1.729 178.378 176.600 0.082 0.000 1.030 8 K CA 1.110 57.469 56.287 0.120 0.000 0.965 8 K CB 0.066 32.628 32.500 0.103 0.000 0.877 8 K HN 0.031 8.412 8.250 0.217 0.000 0.460 9 G N 0.226 109.069 108.800 0.072 0.000 2.805 9 G HA2 0.002 3.989 3.960 0.045 0.000 0.214 9 G HA3 0.002 3.990 3.960 0.047 0.000 0.214 9 G C -0.318 174.609 174.900 0.045 0.000 1.220 9 G CA -0.052 45.079 45.100 0.051 0.000 0.854 9 G HN -0.406 7.932 8.290 0.080 0.000 0.623 10 E N 0.701 120.929 120.200 0.046 0.000 2.414 10 E HA -0.034 4.337 4.350 0.036 0.000 0.263 10 E C -0.005 176.616 176.600 0.035 0.000 1.000 10 E CA -0.330 56.094 56.400 0.041 0.000 0.914 10 E CB 0.807 30.536 29.700 0.049 0.000 0.948 10 E HN -0.373 8.017 8.360 0.050 0.000 0.444 11 E N 4.974 125.189 120.200 0.025 0.000 2.107 11 E HA -0.137 4.221 4.350 0.015 0.000 0.191 11 E C 0.275 176.875 176.600 0.000 0.000 0.982 11 E CA 1.197 57.605 56.400 0.013 0.000 0.809 11 E CB 0.246 29.951 29.700 0.009 0.000 0.756 11 E HN 0.341 8.716 8.360 0.026 0.000 0.459 12 K N 0.429 120.830 120.400 0.001 0.000 2.379 12 K HA -0.005 4.298 4.320 -0.028 0.000 0.284 12 K C -0.813 175.748 176.600 -0.064 0.000 1.044 12 K CA -0.128 56.145 56.287 -0.024 0.000 0.974 12 K CB -0.032 32.463 32.500 -0.009 0.000 0.962 12 K HN -0.077 8.183 8.250 0.017 0.000 0.474 13 Q N 1.991 121.734 119.800 -0.095 0.000 2.288 13 Q HA -0.095 4.136 4.340 -0.182 0.000 0.254 13 Q C -1.263 174.602 176.000 -0.225 0.000 0.932 13 Q CA -0.035 55.673 55.803 -0.160 0.000 0.902 13 Q CB 0.857 29.515 28.738 -0.133 0.000 1.203 13 Q HN 0.145 8.371 8.270 -0.074 0.000 0.415 14 V N 3.973 123.674 119.914 -0.355 0.000 2.394 14 V HA 0.014 3.916 4.120 -0.363 0.000 0.282 14 V C -0.544 175.352 176.094 -0.329 0.000 1.031 14 V CA -0.805 61.244 62.300 -0.418 0.000 0.881 14 V CB 1.429 32.898 31.823 -0.591 0.000 0.982 14 V HN 0.192 8.128 8.190 -0.424 0.000 0.451 15 D N 5.982 126.254 120.400 -0.213 0.000 2.339 15 D HA 0.083 4.634 4.640 -0.149 0.000 0.245 15 D C 0.204 176.448 176.300 -0.094 0.000 1.115 15 D CA 0.045 53.962 54.000 -0.138 0.000 0.917 15 D CB 1.414 42.163 40.800 -0.086 0.000 1.192 15 D HN 0.173 8.419 8.370 -0.207 0.000 0.428 16 I N 1.343 121.865 120.570 -0.079 0.000 2.916 16 I HA -0.190 3.966 4.170 -0.023 0.000 0.267 16 I C 0.492 176.618 176.117 0.015 0.000 1.263 16 I CA 0.628 61.905 61.300 -0.039 0.000 1.471 16 I CB -0.094 37.863 38.000 -0.072 0.000 1.089 16 I HN 0.179 8.333 8.210 -0.093 0.000 0.468 17 S N -0.631 115.076 115.700 0.012 0.000 2.345 17 S HA -0.138 4.353 4.470 0.035 0.000 0.220 17 S C 0.417 175.058 174.600 0.069 0.000 1.031 17 S CA 1.820 60.040 58.200 0.034 0.000 0.996 17 S CB 0.009 63.219 63.200 0.017 0.000 0.882 17 S HN -0.318 7.931 8.310 -0.012 0.053 0.445 18 K N 2.537 122.984 120.400 0.079 0.000 2.250 18 K HA 0.068 4.455 4.320 0.111 0.000 0.285 18 K C -1.629 175.095 176.600 0.206 0.000 1.097 18 K CA -0.566 55.795 56.287 0.123 0.000 0.913 18 K CB -0.568 32.001 32.500 0.114 0.000 1.179 18 K HN -0.200 8.078 8.250 0.046 0.000 0.462 19 I N 2.615 123.310 120.570 0.208 0.000 2.586 19 I HA 0.135 4.523 4.170 0.364 0.000 0.288 19 I C -0.025 176.195 176.117 0.172 0.000 1.147 19 I CA -1.830 59.638 61.300 0.280 0.000 1.047 19 I CB 2.463 40.676 38.000 0.356 0.000 1.244 19 I HN -0.051 8.252 8.210 0.156 0.000 0.429 20 K N 6.204 126.665 120.400 0.102 0.000 2.305 20 K HA -0.042 4.289 4.320 0.019 0.000 0.199 20 K C -0.248 176.307 176.600 -0.074 0.000 1.047 20 K CA -0.679 55.605 56.287 -0.004 0.000 0.976 20 K CB 0.614 33.078 32.500 -0.059 0.000 0.765 20 K HN 0.386 8.619 8.250 0.138 0.100 0.474 21 K N -2.088 118.213 120.400 -0.164 0.000 5.472 21 K HA -0.236 3.824 4.320 -0.433 0.000 0.892 21 K C -1.845 174.492 176.600 -0.438 0.000 1.918 21 K CA 0.688 56.816 56.287 -0.265 0.000 1.518 21 K CB -1.294 31.219 32.500 0.022 0.000 2.620 21 K HN -0.523 7.664 8.250 -0.104 0.000 0.228 22 V N 1.444 120.867 119.914 -0.819 0.000 4.213 22 V HA 0.088 4.057 4.120 -0.253 0.000 0.179 22 V C -0.367 175.580 176.094 -0.244 0.000 1.148 22 V CA 0.181 62.207 62.300 -0.456 0.000 1.346 22 V CB 0.956 32.527 31.823 -0.420 0.000 1.703 22 V HN 0.330 7.514 8.190 -1.676 0.000 0.525 23 W N -3.792 117.515 121.300 0.013 0.000 4.949 23 W HA -0.421 4.255 4.660 0.026 0.000 0.380 23 W C -0.819 175.712 176.519 0.020 0.000 1.446 23 W CA -0.063 57.296 57.345 0.024 0.000 0.869 23 W CB -2.173 27.311 29.460 0.039 0.000 2.591 23 W HN 0.013 7.860 8.180 -0.556 0.000 1.398 24 R N -4.370 116.224 120.500 0.157 0.000 4.870 24 R HA 0.167 4.579 4.340 0.120 0.000 0.117 24 R C -1.085 175.258 176.300 0.071 0.000 0.874 24 R CA -0.553 55.609 56.100 0.104 0.000 0.913 24 R CB 1.358 31.700 30.300 0.069 0.000 1.441 24 R HN -0.039 8.290 8.270 0.099 0.000 0.411 25 V N 3.428 123.365 119.914 0.038 0.000 2.479 25 V HA 0.046 4.183 4.120 0.028 0.000 0.281 25 V C -0.314 175.797 176.094 0.029 0.000 1.031 25 V CA 1.375 63.690 62.300 0.024 0.000 1.038 25 V CB 0.254 32.080 31.823 0.005 0.000 0.981 25 V HN 0.065 8.269 8.190 0.024 0.000 0.478 26 G N 8.551 117.369 108.800 0.030 0.000 2.642 26 G HA2 -0.293 3.682 3.960 0.024 0.000 0.231 26 G HA3 -0.293 3.680 3.960 0.021 0.000 0.231 26 G C -0.698 174.224 174.900 0.038 0.000 1.338 26 G CA -0.294 44.822 45.100 0.028 0.000 0.883 26 G HN 0.043 8.350 8.290 0.029 0.000 0.570 27 K N 0.075 120.495 120.400 0.033 0.000 2.021 27 K HA -0.116 4.230 4.320 0.043 0.000 0.205 27 K C 0.520 177.151 176.600 0.052 0.000 1.047 27 K CA 1.400 57.711 56.287 0.040 0.000 0.943 27 K CB 0.284 32.802 32.500 0.030 0.000 0.725 27 K HN -0.103 8.163 8.250 0.026 0.000 0.439 28 M N -0.738 118.889 119.600 0.044 0.000 2.156 28 M HA -0.082 4.440 4.480 0.069 0.000 0.345 28 M C -0.815 175.510 176.300 0.042 0.000 1.398 28 M CA -0.025 55.304 55.300 0.048 0.000 1.148 28 M CB -0.212 32.407 32.600 0.031 0.000 1.663 28 M HN -0.421 7.888 8.290 0.033 0.000 0.464 29 I N 6.114 126.725 120.570 0.067 0.000 2.328 29 I HA 0.131 4.330 4.170 0.048 0.000 0.287 29 I C -0.454 175.680 176.117 0.028 0.000 1.012 29 I CA -0.932 60.415 61.300 0.078 0.000 1.195 29 I CB 1.049 39.147 38.000 0.163 0.000 1.350 29 I HN 0.197 8.461 8.210 0.090 0.000 0.464 30 S N 8.117 123.777 115.700 -0.068 0.000 2.498 30 S HA -0.083 4.304 4.470 -0.138 0.000 0.281 30 S C -0.829 173.578 174.600 -0.323 0.000 1.265 30 S CA -0.134 57.965 58.200 -0.169 0.000 1.071 30 S CB 0.566 63.658 63.200 -0.179 0.000 0.894 30 S HN 0.473 8.749 8.310 -0.058 0.000 0.491 31 A N 7.641 130.258 122.820 -0.337 0.000 2.302 31 A HA 0.333 4.325 4.320 -0.546 0.000 0.295 31 A C -1.589 175.748 177.584 -0.412 0.000 1.235 31 A CA -0.729 51.020 52.037 -0.481 0.000 0.876 31 A CB 0.696 19.145 19.000 -0.919 0.000 1.133 31 A HN -0.177 7.806 8.150 -0.277 0.000 0.533 32 T N 2.273 116.568 114.554 -0.431 0.000 2.840 32 T HA 0.312 4.503 4.350 -0.264 0.000 0.287 32 T C -1.477 173.235 174.700 0.019 0.000 0.991 32 T CA -1.448 60.490 62.100 -0.270 0.000 0.964 32 T CB 1.286 69.943 68.868 -0.351 0.000 0.954 32 T HN 0.033 7.797 8.240 -0.793 0.000 0.438 33 Y N 0.553 120.864 120.300 0.018 0.000 2.442 33 Y HA 0.361 5.053 4.550 0.133 -0.062 0.344 33 Y C -2.789 173.142 175.900 0.052 0.000 0.976 33 Y CA -1.986 56.178 58.100 0.108 0.000 1.040 33 Y CB 2.472 41.061 38.460 0.215 0.000 1.228 33 Y HN -0.384 7.742 8.280 -0.257 0.000 0.451 34 D N 3.879 124.401 120.400 0.203 0.000 2.338 34 D HA -0.111 4.544 4.640 0.025 0.000 0.255 34 D C -0.367 176.043 176.300 0.183 0.000 1.237 34 D CA 0.638 54.705 54.000 0.112 0.000 0.883 34 D CB 0.660 41.509 40.800 0.083 0.000 1.087 34 D HN 0.267 8.783 8.370 0.244 0.000 0.485 35 E N 7.598 127.872 120.200 0.124 0.000 2.014 35 E HA -0.062 4.457 4.350 0.281 0.000 0.190 35 E C -0.053 176.605 176.600 0.097 0.000 0.980 35 E CA 2.198 58.696 56.400 0.163 0.000 0.807 35 E CB 1.022 30.787 29.700 0.108 0.000 0.770 35 E HN -0.147 8.226 8.360 0.022 0.000 0.451 36 G N -2.851 105.981 108.800 0.054 0.000 2.524 36 G HA2 0.150 4.137 3.960 0.044 0.000 0.172 36 G HA3 0.150 4.130 3.960 0.033 0.000 0.172 36 G C -0.119 174.796 174.900 0.025 0.000 1.636 36 G CA 0.163 45.286 45.100 0.039 0.000 0.732 36 G HN 0.059 8.371 8.290 0.036 0.000 0.753 37 G N 1.887 110.695 108.800 0.013 0.000 2.648 37 G HA2 -0.082 3.883 3.960 0.008 0.000 0.217 37 G HA3 -0.082 3.879 3.960 0.002 0.000 0.217 37 G C -0.267 174.632 174.900 -0.002 0.000 1.386 37 G CA 0.115 45.219 45.100 0.006 0.000 0.920 37 G HN 0.080 8.377 8.290 0.012 0.000 0.540 38 G N -0.178 108.615 108.800 -0.012 0.000 3.881 38 G HA2 0.074 4.018 3.960 -0.027 0.000 0.319 38 G HA3 0.074 4.019 3.960 -0.025 0.000 0.319 38 G C -1.454 173.423 174.900 -0.039 0.000 1.472 38 G CA -0.063 45.022 45.100 -0.025 0.000 0.851 38 G HN -0.364 7.919 8.290 -0.011 0.000 0.495 39 K N 3.863 124.234 120.400 -0.048 0.000 2.656 39 K HA 0.243 4.520 4.320 -0.073 0.000 0.241 39 K C -1.038 175.486 176.600 -0.126 0.000 0.967 39 K CA -0.599 55.646 56.287 -0.070 0.000 0.946 39 K CB 1.535 34.007 32.500 -0.047 0.000 1.164 39 K HN -0.289 7.937 8.250 -0.040 0.000 0.459 40 T N 1.543 115.996 114.554 -0.168 0.000 2.806 40 T HA 0.459 4.803 4.350 -0.325 -0.189 0.290 40 T C 0.886 175.354 174.700 -0.387 0.000 0.966 40 T CA -1.278 60.654 62.100 -0.280 0.000 1.060 40 T CB 1.021 69.757 68.868 -0.220 0.000 0.927 40 T HN -0.048 8.113 8.240 -0.133 0.000 0.485 41 G N 2.993 111.340 108.800 -0.756 0.000 2.391 41 G HA2 0.165 3.902 3.960 -0.372 0.000 0.305 41 G HA3 0.165 3.446 3.960 -1.130 0.000 0.305 41 G C -1.217 173.422 174.900 -0.434 0.000 1.072 41 G CA -0.670 44.013 45.100 -0.695 0.000 1.016 41 G HN -0.114 7.527 8.290 -1.081 0.000 0.418 42 R N 6.237 126.591 120.500 -0.243 0.000 2.491 42 R HA 0.218 4.575 4.340 -0.231 -0.156 0.283 42 R C -0.044 176.162 176.300 -0.158 0.000 1.072 42 R CA 0.498 56.482 56.100 -0.193 0.000 1.048 42 R CB 0.728 30.943 30.300 -0.143 0.000 0.983 42 R HN -0.199 7.945 8.270 -0.209 0.000 0.450 43 G N 0.580 109.246 108.800 -0.224 0.000 2.731 43 G HA2 0.193 4.057 3.960 -0.161 0.000 0.309 43 G HA3 0.193 3.957 3.960 -0.327 0.000 0.309 43 G C -2.815 171.929 174.900 -0.259 0.000 1.273 43 G CA 0.307 45.257 45.100 -0.251 0.000 0.798 43 G HN -0.430 7.707 8.290 -0.254 0.000 0.509 44 A N 0.012 122.659 122.820 -0.289 0.000 2.408 44 A HA 0.435 4.719 4.320 -0.060 0.000 0.295 44 A C -1.601 175.941 177.584 -0.071 0.000 1.040 44 A CA -0.334 51.625 52.037 -0.131 0.000 0.707 44 A CB 3.121 22.119 19.000 -0.002 0.000 1.235 44 A HN 0.083 8.020 8.150 -0.355 0.000 0.418 45 V N 3.828 123.818 119.914 0.128 0.000 2.498 45 V HA 0.232 4.560 4.120 0.346 0.000 0.283 45 V C -1.403 174.836 176.094 0.242 0.000 1.015 45 V CA -0.527 61.934 62.300 0.268 0.000 0.867 45 V CB 1.132 33.165 31.823 0.350 0.000 1.025 45 V HN 0.005 8.261 8.190 0.111 0.000 0.441 46 S N 8.676 124.529 115.700 0.255 0.000 2.327 46 S HA 0.005 4.562 4.470 0.146 0.000 0.213 46 S C 0.455 175.126 174.600 0.119 0.000 1.032 46 S CA 2.067 60.364 58.200 0.163 0.000 0.960 46 S CB 0.856 64.135 63.200 0.132 0.000 0.900 46 S HN 0.060 8.590 8.310 0.366 0.000 0.469 47 E N -2.621 117.641 120.200 0.104 0.000 2.714 47 E HA 0.160 4.548 4.350 0.064 0.000 0.240 47 E C 1.130 177.763 176.600 0.056 0.000 1.102 47 E CA 0.261 56.701 56.400 0.067 0.000 1.758 47 E CB -0.389 29.338 29.700 0.045 0.000 2.849 47 E HN 0.192 8.626 8.360 0.124 0.000 1.071 48 K N 0.652 121.086 120.400 0.058 0.000 2.031 48 K HA -0.205 4.132 4.320 0.028 0.000 0.205 48 K C 0.650 177.283 176.600 0.055 0.000 1.049 48 K CA 1.839 58.153 56.287 0.044 0.000 0.939 48 K CB 0.089 32.607 32.500 0.029 0.000 0.717 48 K HN -0.269 8.018 8.250 0.061 0.000 0.438 49 D N -2.633 117.827 120.400 0.100 0.000 2.363 49 D HA -0.000 4.671 4.640 0.052 0.000 0.226 49 D C -1.209 175.118 176.300 0.046 0.000 1.020 49 D CA 0.490 54.543 54.000 0.089 0.000 0.892 49 D CB 0.241 41.140 40.800 0.166 0.000 0.900 49 D HN 0.110 8.564 8.370 0.141 0.000 0.531 50 A N 0.550 123.394 122.820 0.041 0.000 2.409 50 A HA 0.119 4.419 4.320 -0.033 0.000 0.267 50 A C -1.858 175.695 177.584 -0.051 0.000 1.127 50 A CA -1.818 50.211 52.037 -0.013 0.000 0.795 50 A CB 0.211 19.215 19.000 0.005 0.000 1.061 50 A HN -0.739 7.392 8.150 0.065 0.058 0.502 51 P HA 0.254 4.635 4.420 -0.066 0.000 0.278 51 P C 0.393 177.647 177.300 -0.076 0.000 1.266 51 P CA -0.977 62.070 63.100 -0.088 0.000 0.807 51 P CB 1.247 32.876 31.700 -0.117 0.000 1.094 52 K N 0.195 120.560 120.400 -0.059 0.000 2.057 52 K HA -0.333 3.964 4.320 -0.038 0.000 0.206 52 K C 2.242 178.812 176.600 -0.051 0.000 1.050 52 K CA 3.242 59.501 56.287 -0.046 0.000 0.935 52 K CB -0.257 32.221 32.500 -0.035 0.000 0.715 52 K HN 0.343 8.559 8.250 -0.057 0.000 0.439 53 E N -1.517 118.646 120.200 -0.061 0.000 2.077 53 E HA -0.298 4.028 4.350 -0.041 0.000 0.193 53 E C 2.054 178.616 176.600 -0.064 0.000 0.989 53 E CA 2.588 58.954 56.400 -0.056 0.000 0.800 53 E CB -0.497 29.168 29.700 -0.058 0.000 0.746 53 E HN -0.027 8.294 8.360 -0.066 0.000 0.452 54 L N -1.266 119.896 121.223 -0.101 0.000 2.079 54 L HA -0.280 4.003 4.340 -0.096 0.000 0.210 54 L C 1.663 178.497 176.870 -0.061 0.000 1.081 54 L CA 2.689 57.459 54.840 -0.116 0.000 0.752 54 L CB -0.199 41.713 42.059 -0.246 0.000 0.896 54 L HN -0.065 8.092 8.230 -0.121 0.000 0.433 55 L N -4.820 116.374 121.223 -0.049 0.000 1.994 55 L HA -0.470 3.866 4.340 -0.008 0.000 0.208 55 L C 2.124 178.988 176.870 -0.009 0.000 1.071 55 L CA 2.072 56.901 54.840 -0.019 0.000 0.745 55 L CB -0.460 41.589 42.059 -0.017 0.000 0.892 55 L HN -0.726 7.466 8.230 -0.064 0.000 0.431 56 Q N -3.302 116.489 119.800 -0.014 0.000 1.965 56 Q HA -0.243 4.095 4.340 -0.003 0.000 0.200 56 Q C 1.307 177.305 176.000 -0.003 0.000 0.981 56 Q CA 1.788 57.587 55.803 -0.008 0.000 0.834 56 Q CB 0.644 29.375 28.738 -0.011 0.000 0.900 56 Q HN -0.872 7.384 8.270 -0.023 0.000 0.426 57 M N 0.232 119.829 119.600 -0.006 0.000 2.151 57 M HA 0.046 4.677 4.480 0.006 -0.147 0.349 57 M C -0.724 175.581 176.300 0.008 0.000 1.284 57 M CA -0.153 55.148 55.300 0.002 0.000 1.173 57 M CB -0.159 32.441 32.600 -0.000 0.000 1.469 57 M HN -0.697 7.585 8.290 -0.014 0.000 0.439 58 L N 4.325 125.559 121.223 0.019 0.000 2.200 58 L HA 0.054 4.525 4.340 0.035 -0.110 0.200 58 L C -0.125 176.775 176.870 0.050 0.000 1.072 58 L CA 1.114 55.976 54.840 0.036 0.000 0.787 58 L CB 1.271 43.354 42.059 0.039 0.000 0.957 58 L HN 0.356 8.596 8.230 0.017 0.000 0.459 59 E N -2.630 117.595 120.200 0.043 0.000 5.193 59 E HA -0.152 4.216 4.350 0.030 0.000 0.181 59 E C -1.480 175.134 176.600 0.022 0.000 1.240 59 E CA -0.030 56.388 56.400 0.030 0.000 1.194 59 E CB -1.538 28.179 29.700 0.028 0.000 1.015 59 E HN -0.000 8.389 8.360 0.048 0.000 0.369 60 K N 1.076 121.488 120.400 0.020 0.000 2.416 60 K HA -0.155 4.173 4.320 0.014 0.000 0.283 60 K C -0.343 176.264 176.600 0.012 0.000 1.037 60 K CA 0.357 56.653 56.287 0.015 0.000 0.995 60 K CB 0.376 32.885 32.500 0.015 0.000 0.938 60 K HN 0.030 8.294 8.250 0.023 0.000 0.475 61 Q N 4.288 124.093 119.800 0.008 0.000 2.325 61 Q HA 0.105 4.449 4.340 0.008 0.000 0.262 61 Q C -0.893 175.110 176.000 0.005 0.000 0.968 61 Q CA -0.521 55.286 55.803 0.007 0.000 0.877 61 Q CB 1.010 29.751 28.738 0.005 0.000 1.253 61 Q HN 0.167 8.441 8.270 0.007 0.000 0.448 62 K N 0.000 120.403 120.400 0.005 0.000 0.000 62 K HA 0.000 4.322 4.320 0.004 0.000 0.000 62 K CA 0.000 56.289 56.287 0.004 0.000 0.000 62 K CB 0.000 32.503 32.500 0.004 0.000 0.000 62 K HN 0.000 8.254 8.250 0.006 0.000 0.000