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 2k16_1_A DATA FIRST_RESID 850 DATA SEQUENCE GSHMAMAYVI RDEWGNQIWI CPGCNKPDDG SPMIGCDDCD DWYHWPCVGI DATA SEQUENCE MAAPPEEMQW FCPKCANKIK KDKKH 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 850 G HA2 0.000 nan 3.960 nan 0.000 0.000 850 G HA3 0.000 3.989 3.960 0.048 0.000 0.000 850 G C 0.000 174.939 174.900 0.065 0.000 0.000 850 G CA 0.000 45.127 45.100 0.046 0.000 0.000 851 S N 1.837 117.574 115.700 0.062 0.000 2.430 851 S HA 0.039 4.555 4.470 0.077 0.000 0.282 851 S C -0.203 174.457 174.600 0.101 0.000 1.186 851 S CA 0.187 58.429 58.200 0.071 0.000 1.060 851 S CB 0.411 63.639 63.200 0.047 0.000 0.966 851 S HN 0.078 8.417 8.310 0.049 0.000 0.501 852 H N 8.078 127.162 119.070 0.023 0.000 2.399 852 H HA -0.101 4.471 4.556 0.025 0.000 0.300 852 H C -0.615 174.734 175.328 0.036 0.000 1.048 852 H CA 1.051 57.115 56.048 0.027 0.000 1.370 852 H CB 0.657 30.433 29.762 0.023 0.000 1.428 852 H HN 0.456 8.854 8.280 0.196 0.000 0.534 853 M N -2.528 117.099 119.600 0.045 0.000 2.369 853 M HA 0.071 4.507 4.480 -0.075 0.000 0.291 853 M C -0.237 176.069 176.300 0.010 0.000 1.178 853 M CA -0.687 54.614 55.300 0.001 0.000 0.996 853 M CB 1.099 33.733 32.600 0.056 0.000 1.472 853 M HN -0.777 7.593 8.290 0.133 0.000 0.496 854 A N -2.408 120.424 122.820 0.021 0.000 3.080 854 A HA -0.317 4.021 4.320 0.029 0.000 0.254 854 A C -0.628 176.987 177.584 0.051 0.000 1.277 854 A CA 1.475 53.530 52.037 0.030 0.000 1.065 854 A CB -1.858 17.150 19.000 0.014 0.000 1.160 854 A HN 0.540 8.712 8.150 0.036 0.000 0.886 855 M N -3.180 116.440 119.600 0.033 0.000 2.476 855 M HA -0.132 4.363 4.480 0.024 0.000 0.262 855 M C 0.326 176.654 176.300 0.047 0.000 1.111 855 M CA 0.465 55.777 55.300 0.019 0.000 1.127 855 M CB -0.113 32.468 32.600 -0.031 0.000 1.376 855 M HN 0.333 8.555 8.290 0.012 0.075 0.465 856 A N -2.439 120.440 122.820 0.099 0.000 2.420 856 A HA 0.071 4.423 4.320 0.055 0.000 0.291 856 A C -1.428 176.327 177.584 0.285 0.000 1.228 856 A CA -0.852 51.260 52.037 0.124 0.000 0.933 856 A CB 1.600 20.653 19.000 0.089 0.000 1.428 856 A HN -0.716 7.472 8.150 0.113 0.030 0.493 857 Y N -8.273 112.038 120.300 0.018 0.000 4.798 857 Y HA -0.340 4.237 4.550 0.045 0.000 0.237 857 Y C -1.957 173.968 175.900 0.041 0.000 1.017 857 Y CA 1.135 59.259 58.100 0.040 0.000 2.010 857 Y CB -1.928 36.561 38.460 0.048 0.000 1.582 857 Y HN 0.190 8.436 8.280 -0.056 0.000 0.621 858 V N -1.934 118.051 119.914 0.118 0.000 2.488 858 V HA 0.582 4.884 4.120 0.031 -0.163 0.293 858 V C -1.197 174.888 176.094 -0.015 0.000 1.027 858 V CA -1.320 61.008 62.300 0.046 0.000 0.862 858 V CB 2.345 34.198 31.823 0.050 0.000 1.008 858 V HN -0.721 7.459 8.190 0.085 0.061 0.428 859 I N 5.295 125.830 120.570 -0.058 0.000 2.740 859 I HA 0.326 4.464 4.170 -0.053 0.000 0.303 859 I C -1.977 174.074 176.117 -0.110 0.000 1.044 859 I CA -1.719 59.539 61.300 -0.069 0.000 1.064 859 I CB 4.067 42.033 38.000 -0.057 0.000 1.249 859 I HN 0.728 8.888 8.210 -0.083 0.000 0.433 860 R N 1.694 122.139 120.500 -0.091 0.000 2.312 860 R HA 0.623 5.045 4.340 -0.138 -0.165 0.311 860 R C -0.204 176.043 176.300 -0.087 0.000 1.004 860 R CA -2.044 53.995 56.100 -0.102 0.000 0.902 860 R CB 0.251 30.502 30.300 -0.082 0.000 1.073 860 R HN 0.177 8.405 8.270 -0.070 0.000 0.457 861 D N 3.306 123.649 120.400 -0.096 0.000 2.384 861 D HA -0.109 4.496 4.640 -0.058 0.000 0.244 861 D C 1.195 177.486 176.300 -0.014 0.000 1.251 861 D CA -0.043 53.923 54.000 -0.057 0.000 0.961 861 D CB 2.114 42.875 40.800 -0.066 0.000 1.116 861 D HN 0.447 8.739 8.370 -0.129 0.000 0.484 862 E N -0.253 119.960 120.200 0.021 0.000 2.153 862 E HA -0.245 4.108 4.350 0.005 0.000 0.194 862 E C 0.308 176.959 176.600 0.085 0.000 0.988 862 E CA 2.298 58.723 56.400 0.042 0.000 0.811 862 E CB -0.161 29.575 29.700 0.060 0.000 0.746 862 E HN 0.346 8.716 8.360 0.017 0.000 0.466 863 W N -0.852 120.404 121.300 -0.073 0.000 3.003 863 W HA -0.063 4.564 4.660 -0.056 0.000 0.257 863 W C 0.086 176.560 176.519 -0.074 0.000 1.308 863 W CA 1.361 58.666 57.345 -0.068 0.000 1.529 863 W CB 1.069 30.487 29.460 -0.069 0.000 1.115 863 W HN 0.036 8.704 8.180 0.231 -0.349 0.659 864 G N -3.875 104.934 108.800 0.016 0.000 2.154 864 G HA2 -0.391 3.584 3.960 -0.079 0.000 0.186 864 G HA3 -0.391 3.494 3.960 -0.124 0.000 0.186 864 G C -1.277 173.600 174.900 -0.038 0.000 1.000 864 G CA -0.516 44.546 45.100 -0.063 0.000 0.664 864 G HN -0.365 7.853 8.290 0.052 0.103 0.513 865 N N -0.152 118.546 118.700 -0.004 0.000 2.371 865 N HA -0.115 4.575 4.740 -0.083 0.000 0.243 865 N C -1.091 174.255 175.510 -0.274 0.000 1.287 865 N CA 0.816 53.797 53.050 -0.116 0.000 0.911 865 N CB 0.890 39.295 38.487 -0.137 0.000 1.142 865 N HN -0.594 7.982 8.380 0.068 -0.155 0.451 866 Q N -0.492 119.018 119.800 -0.482 0.000 2.294 866 Q HA 0.140 4.338 4.340 -0.424 -0.112 0.257 866 Q C -0.253 175.136 176.000 -1.018 0.000 0.955 866 Q CA 0.254 55.648 55.803 -0.682 0.000 0.936 866 Q CB 0.723 29.029 28.738 -0.721 0.000 1.188 866 Q HN 0.381 8.353 8.270 -0.497 0.000 0.420 867 I N 4.929 125.145 120.570 -0.589 0.000 2.301 867 I HA 0.094 3.978 4.170 -0.476 0.000 0.292 867 I C -0.771 175.176 176.117 -0.283 0.000 1.046 867 I CA -2.063 58.992 61.300 -0.409 0.000 1.282 867 I CB -0.625 37.271 38.000 -0.172 0.000 1.409 867 I HN 0.816 8.789 8.210 -0.396 0.000 0.484 868 W N 7.011 128.309 121.300 -0.002 0.000 2.316 868 W HA 0.273 4.951 4.660 0.030 0.000 0.311 868 W C 0.088 176.623 176.519 0.028 0.000 1.217 868 W CA -1.004 56.346 57.345 0.008 0.000 1.199 868 W CB 0.852 30.305 29.460 -0.011 0.000 1.202 868 W HN 0.178 8.291 8.180 -0.112 0.000 0.528 869 I N 3.900 124.643 120.570 0.288 0.000 2.307 869 I HA 0.100 4.610 4.170 0.256 -0.186 0.287 869 I C 0.400 176.692 176.117 0.292 0.000 1.054 869 I CA -1.194 60.264 61.300 0.263 0.000 1.218 869 I CB 0.387 38.480 38.000 0.156 0.000 1.398 869 I HN 0.541 8.932 8.210 0.301 0.000 0.475 870 C N 10.220 129.637 119.300 0.194 0.000 2.531 870 C HA 0.076 4.395 4.460 -0.235 0.000 0.401 870 C C -0.361 174.774 174.990 0.242 0.000 1.473 870 C CA -2.327 56.736 59.018 0.075 0.000 1.472 870 C CB -0.785 27.068 27.740 0.188 0.000 2.429 870 C HN 0.469 8.842 8.230 0.240 0.000 0.620 871 P HA -0.045 4.648 4.420 0.455 0.000 0.242 871 P C 0.286 177.769 177.300 0.305 0.000 1.197 871 P CA 1.088 64.334 63.100 0.243 0.000 0.765 871 P CB -0.191 31.495 31.700 -0.024 0.000 0.936 872 G N -1.598 107.441 108.800 0.399 0.000 2.426 872 G HA2 -0.087 4.040 3.960 0.278 0.000 0.214 872 G HA3 -0.087 4.124 3.960 0.418 0.000 0.214 872 G C 0.321 175.383 174.900 0.270 0.000 1.156 872 G CA 1.022 46.332 45.100 0.351 0.000 0.802 872 G HN -0.345 8.103 8.290 0.437 0.105 0.534 873 C N -3.395 116.081 119.300 0.293 0.000 2.964 873 C HA 0.175 4.744 4.460 0.181 0.000 0.358 873 C C 0.058 175.164 174.990 0.193 0.000 1.289 873 C CA -1.141 58.011 59.018 0.223 0.000 1.856 873 C CB 1.442 29.321 27.740 0.232 0.000 2.488 873 C HN -0.576 7.864 8.230 0.349 0.000 0.604 874 N N -1.761 117.083 118.700 0.240 0.000 2.937 874 N HA -0.350 4.612 4.740 0.260 -0.066 0.248 874 N C -1.665 173.911 175.510 0.110 0.000 1.069 874 N CA 1.483 54.641 53.050 0.181 0.000 0.822 874 N CB -2.211 36.346 38.487 0.116 0.000 1.122 874 N HN 0.527 9.086 8.380 0.300 0.000 0.554 875 K N -0.079 120.434 120.400 0.187 0.000 2.138 875 K HA 0.518 4.888 4.320 0.084 0.000 0.263 875 K C -2.225 174.553 176.600 0.297 0.000 0.965 875 K CA -2.574 53.812 56.287 0.164 0.000 0.868 875 K CB 1.328 33.873 32.500 0.076 0.000 1.083 875 K HN -0.478 7.886 8.250 0.260 0.042 0.443 876 P HA 0.285 5.081 4.420 0.243 -0.230 0.279 876 P C -0.144 177.363 177.300 0.345 0.000 1.276 876 P CA -1.148 62.087 63.100 0.225 0.000 0.801 876 P CB 0.798 32.555 31.700 0.095 0.000 1.127 877 D N -0.222 120.381 120.400 0.339 0.000 2.346 877 D HA -0.165 4.847 4.640 0.621 0.000 0.267 877 D C 0.280 176.664 176.300 0.140 0.000 1.320 877 D CA 0.226 54.435 54.000 0.350 0.000 0.951 877 D CB -0.292 40.656 40.800 0.247 0.000 1.079 877 D HN -0.157 8.359 8.370 0.244 0.000 0.509 878 D N 4.266 124.712 120.400 0.076 0.000 2.328 878 D HA 0.032 4.683 4.640 0.018 0.000 0.221 878 D C 0.329 176.627 176.300 -0.003 0.000 1.072 878 D CA -0.795 53.213 54.000 0.013 0.000 0.850 878 D CB -0.187 40.602 40.800 -0.019 0.000 0.922 878 D HN -0.323 8.081 8.370 0.058 0.000 0.516 879 G N -1.133 107.673 108.800 0.011 0.000 2.756 879 G HA2 -0.247 3.706 3.960 -0.011 0.000 0.151 879 G HA3 -0.247 3.699 3.960 -0.023 0.000 0.151 879 G C -1.098 173.785 174.900 -0.027 0.000 1.071 879 G CA -0.112 44.980 45.100 -0.012 0.000 0.881 879 G HN -0.488 8.024 8.290 0.052 -0.191 0.517 880 S N 0.148 115.849 115.700 0.002 0.000 2.632 880 S HA 0.427 4.851 4.470 -0.077 0.000 0.289 880 S C -2.429 172.130 174.600 -0.068 0.000 1.115 880 S CA -2.908 55.276 58.200 -0.026 0.000 0.889 880 S CB 2.131 65.334 63.200 0.005 0.000 1.116 880 S HN 0.221 9.017 8.310 0.063 -0.449 0.486 881 P HA 0.146 4.328 4.420 -0.396 0.000 0.280 881 P C -1.659 175.439 177.300 -0.338 0.000 1.244 881 P CA -0.132 62.616 63.100 -0.587 0.000 0.784 881 P CB 0.654 31.432 31.700 -1.537 0.000 0.913 882 M N 0.596 120.160 119.600 -0.061 0.000 2.598 882 M HA 0.570 5.305 4.480 0.265 -0.096 0.317 882 M C -0.773 175.807 176.300 0.467 0.000 1.179 882 M CA -0.850 54.597 55.300 0.246 0.000 0.936 882 M CB 4.465 37.212 32.600 0.245 0.000 1.713 882 M HN 0.029 8.272 8.290 -0.079 0.000 0.460 883 I N 1.125 121.875 120.570 0.300 0.000 2.533 883 I HA 0.409 4.469 4.170 -0.183 0.000 0.290 883 I C -2.350 173.362 176.117 -0.675 0.000 1.056 883 I CA -1.937 59.228 61.300 -0.225 0.000 1.057 883 I CB 4.078 41.758 38.000 -0.533 0.000 1.240 883 I HN 0.948 9.189 8.210 0.260 0.125 0.423 884 G N 4.489 112.438 108.800 -1.419 0.000 2.462 884 G HA2 0.284 3.786 3.960 -0.978 0.000 0.319 884 G HA3 0.284 2.941 3.960 -2.172 0.000 0.319 884 G C -1.615 172.991 174.900 -0.491 0.000 1.171 884 G CA -1.347 42.937 45.100 -1.360 0.000 0.920 884 G HN -0.004 7.352 8.290 -1.556 0.000 0.499 885 C N 0.820 120.050 119.300 -0.115 0.000 2.403 885 C HA 0.134 4.958 4.460 0.442 -0.099 0.361 885 C C -0.298 174.641 174.990 -0.085 0.000 1.274 885 C CA -0.512 58.576 59.018 0.116 0.000 2.433 885 C CB 1.694 29.535 27.740 0.167 0.000 2.323 885 C HN -0.320 7.802 8.230 -0.180 0.000 0.614 886 D N 0.532 120.829 120.400 -0.172 0.000 2.327 886 D HA 0.064 4.605 4.640 -0.165 0.000 0.205 886 D C 0.274 176.577 176.300 0.005 0.000 0.989 886 D CA 2.169 56.040 54.000 -0.215 0.000 0.873 886 D CB 0.891 41.348 40.800 -0.571 0.000 0.955 886 D HN 0.041 8.255 8.370 -0.259 0.000 0.515 887 D N -1.260 119.236 120.400 0.160 0.000 2.394 887 D HA 0.063 4.788 4.640 0.142 0.000 0.226 887 D C -0.192 176.163 176.300 0.092 0.000 0.990 887 D CA 0.486 54.595 54.000 0.182 0.000 0.902 887 D CB 1.764 42.700 40.800 0.226 0.000 1.038 887 D HN -0.226 8.211 8.370 0.163 0.031 0.499 888 C N -2.924 116.432 119.300 0.093 0.000 2.345 888 C HA 0.461 4.958 4.460 0.061 0.000 0.370 888 C C 0.279 175.290 174.990 0.035 0.000 1.209 888 C CA -2.432 56.630 59.018 0.074 0.000 2.133 888 C CB 2.641 30.444 27.740 0.106 0.000 2.293 888 C HN -0.701 7.599 8.230 0.116 0.000 0.544 889 D N -1.353 119.072 120.400 0.041 0.000 2.327 889 D HA -0.136 4.523 4.640 0.031 0.000 0.205 889 D C -1.267 175.048 176.300 0.025 0.000 0.989 889 D CA 1.263 55.292 54.000 0.048 0.000 0.873 889 D CB 0.674 41.534 40.800 0.101 0.000 0.955 889 D HN 0.054 8.458 8.370 0.056 0.000 0.515 890 D N -1.487 118.900 120.400 -0.022 0.000 2.348 890 D HA 0.090 4.669 4.640 -0.102 0.000 0.249 890 D C -0.913 175.170 176.300 -0.362 0.000 1.110 890 D CA 0.662 54.576 54.000 -0.142 0.000 0.967 890 D CB 1.911 42.665 40.800 -0.077 0.000 1.139 890 D HN -0.278 8.049 8.370 0.008 0.048 0.466 891 W N -2.655 118.080 121.300 -0.941 0.000 2.606 891 W HA 0.298 4.839 4.660 -0.372 -0.105 0.332 891 W C -0.687 175.511 176.519 -0.535 0.000 1.052 891 W CA -0.710 56.188 57.345 -0.746 0.000 1.223 891 W CB 2.222 30.937 29.460 -1.243 0.000 1.383 891 W HN -0.022 7.612 8.180 -0.911 0.000 0.524 892 Y N -1.083 119.187 120.300 -0.050 0.000 2.699 892 Y HA 0.075 4.599 4.550 -0.043 0.000 0.326 892 Y C -0.784 175.094 175.900 -0.037 0.000 1.141 892 Y CA -0.549 57.548 58.100 -0.004 0.000 1.246 892 Y CB 3.021 41.594 38.460 0.188 0.000 1.426 892 Y HN 1.037 9.321 8.280 0.201 0.116 0.559 893 H N -1.778 117.542 119.070 0.417 0.000 2.651 893 H HA 0.335 5.210 4.556 0.308 -0.135 0.353 893 H C 0.837 176.413 175.328 0.415 0.000 1.178 893 H CA -0.878 55.374 56.048 0.340 0.000 1.224 893 H CB 2.326 32.239 29.762 0.251 0.000 1.702 893 H HN -0.331 8.244 8.280 0.492 0.000 0.550 894 W N 0.854 122.286 121.300 0.221 0.000 2.354 894 W HA -0.115 4.585 4.660 0.066 0.000 0.315 894 W C 0.245 176.844 176.519 0.133 0.000 1.206 894 W CA 4.017 61.432 57.345 0.117 0.000 1.290 894 W CB -2.741 26.759 29.460 0.068 0.000 1.152 894 W HN 0.358 8.896 8.180 0.598 0.000 0.489 895 P HA -0.117 4.420 4.420 0.195 0.000 0.220 895 P C 0.097 177.516 177.300 0.199 0.000 1.148 895 P CA 2.165 65.398 63.100 0.221 0.000 0.803 895 P CB -0.748 31.046 31.700 0.156 0.000 0.782 896 C N -4.294 115.160 119.300 0.257 0.000 2.440 896 C HA -0.122 4.457 4.460 0.198 0.000 0.278 896 C C 1.247 176.359 174.990 0.202 0.000 1.295 896 C CA 1.185 60.350 59.018 0.244 0.000 1.738 896 C CB -1.253 26.700 27.740 0.354 0.000 1.987 896 C HN 0.202 8.597 8.230 0.328 0.032 0.492 897 V N -4.628 115.423 119.914 0.228 0.000 3.621 897 V HA 0.184 4.378 4.120 0.125 0.000 0.263 897 V C 0.559 176.738 176.094 0.142 0.000 1.272 897 V CA -0.633 61.784 62.300 0.194 0.000 1.080 897 V CB 1.438 33.481 31.823 0.367 0.000 0.816 897 V HN -0.737 7.592 8.190 0.273 0.025 0.451 898 G N 0.907 109.784 108.800 0.128 0.000 2.356 898 G HA2 -0.290 3.717 3.960 0.079 0.000 0.233 898 G HA3 -0.290 3.704 3.960 0.058 0.000 0.233 898 G C -0.605 174.295 174.900 0.001 0.000 1.105 898 G CA -0.236 44.907 45.100 0.071 0.000 0.861 898 G HN -0.037 8.352 8.290 0.166 0.000 0.493 899 I N 0.522 121.050 120.570 -0.071 0.000 2.371 899 I HA 0.058 4.038 4.170 -0.316 0.000 0.290 899 I C -0.598 175.340 176.117 -0.299 0.000 1.028 899 I CA -1.084 59.990 61.300 -0.377 0.000 1.345 899 I CB -1.105 36.258 38.000 -1.061 0.000 1.407 899 I HN 0.131 8.241 8.210 0.028 0.117 0.501 900 M N 5.402 124.839 119.600 -0.271 0.000 2.447 900 M HA -0.058 4.410 4.480 -0.019 0.000 0.266 900 M C -0.545 175.659 176.300 -0.161 0.000 1.120 900 M CA 2.171 57.396 55.300 -0.125 0.000 1.166 900 M CB 0.945 33.503 32.600 -0.070 0.000 1.349 900 M HN 0.431 8.552 8.290 -0.283 0.000 0.463 901 A N -1.933 120.664 122.820 -0.371 0.000 2.612 901 A HA 0.142 4.383 4.320 -0.132 0.000 0.293 901 A C -2.007 175.271 177.584 -0.510 0.000 1.075 901 A CA -0.683 51.178 52.037 -0.293 0.000 0.680 901 A CB 1.582 20.536 19.000 -0.077 0.000 1.279 901 A HN -0.767 7.115 8.150 -0.446 0.000 0.411 902 A N 1.566 124.232 122.820 -0.256 0.000 2.526 902 A HA 0.037 4.135 4.320 -0.370 0.000 0.267 902 A C -0.926 176.545 177.584 -0.188 0.000 1.095 902 A CA -0.663 51.270 52.037 -0.175 0.000 0.775 902 A CB -0.690 18.384 19.000 0.125 0.000 1.036 902 A HN 0.040 8.217 8.150 0.044 0.000 0.510 903 P HA 0.235 4.567 4.420 -0.147 0.000 0.273 903 P C -2.426 174.804 177.300 -0.116 0.000 1.250 903 P CA -1.565 61.424 63.100 -0.185 0.000 0.793 903 P CB -0.430 31.137 31.700 -0.222 0.000 1.011 904 P HA 0.155 4.551 4.420 -0.040 0.000 0.272 904 P C -0.811 176.456 177.300 -0.055 0.000 1.223 904 P CA -0.313 62.758 63.100 -0.049 0.000 0.784 904 P CB 0.907 32.589 31.700 -0.030 0.000 0.923 905 E N 1.526 121.700 120.200 -0.043 0.000 2.318 905 E HA -0.242 4.067 4.350 -0.068 0.000 0.193 905 E C 0.088 176.668 176.600 -0.034 0.000 0.998 905 E CA 1.734 58.106 56.400 -0.045 0.000 0.859 905 E CB 0.312 29.995 29.700 -0.028 0.000 0.812 905 E HN 0.352 8.694 8.360 -0.031 0.000 0.492 906 E N -2.575 117.613 120.200 -0.020 0.000 2.208 906 E HA -0.203 4.145 4.350 -0.003 0.000 0.193 906 E C -0.010 176.587 176.600 -0.005 0.000 0.988 906 E CA 0.385 56.781 56.400 -0.007 0.000 0.828 906 E CB -0.448 29.252 29.700 -0.001 0.000 0.763 906 E HN -0.289 8.028 8.360 -0.020 0.032 0.478 907 M N 0.225 119.815 119.600 -0.015 0.000 2.233 907 M HA -0.017 4.468 4.480 0.008 0.000 0.350 907 M C -1.235 175.033 176.300 -0.053 0.000 1.176 907 M CA 0.329 55.622 55.300 -0.012 0.000 1.150 907 M CB 1.003 33.601 32.600 -0.004 0.000 1.530 907 M HN -0.631 7.506 8.290 -0.023 0.140 0.459 908 Q N 4.349 124.102 119.800 -0.078 0.000 2.303 908 Q HA -0.032 4.141 4.340 -0.279 0.000 0.257 908 Q C -1.678 174.016 176.000 -0.510 0.000 0.941 908 Q CA -0.557 55.072 55.803 -0.290 0.000 0.931 908 Q CB 0.535 29.157 28.738 -0.192 0.000 1.215 908 Q HN 0.091 8.355 8.270 -0.010 0.000 0.437 909 W N 5.510 126.335 121.300 -0.792 0.000 2.478 909 W HA 0.120 4.513 4.660 -0.445 0.000 0.318 909 W C -2.452 173.521 176.519 -0.909 0.000 1.062 909 W CA -0.951 56.006 57.345 -0.646 0.000 1.210 909 W CB 1.890 31.106 29.460 -0.406 0.000 1.325 909 W HN 0.351 8.274 8.180 -0.429 0.000 0.496 910 F N 5.348 124.759 119.950 -0.899 0.000 2.540 910 F HA 0.407 4.584 4.527 -0.584 0.000 0.317 910 F C 0.003 174.934 175.800 -1.448 0.000 1.104 910 F CA -2.148 55.335 58.000 -0.863 0.000 0.913 910 F CB 2.844 41.558 39.000 -0.476 0.000 1.170 910 F HN -0.145 7.499 8.300 -1.093 0.000 0.450 911 C N 1.145 119.794 119.300 -1.084 0.000 2.705 911 C HA 0.235 3.910 4.460 -1.307 0.000 0.365 911 C C 0.192 174.844 174.990 -0.564 0.000 1.353 911 C CA -2.387 55.993 59.018 -1.063 0.000 2.339 911 C CB -0.445 26.558 27.740 -1.227 0.000 2.576 911 C HN 0.285 8.114 8.230 -0.668 0.000 0.716 912 P HA -0.322 3.980 4.420 -0.198 0.000 0.220 912 P C 0.626 177.840 177.300 -0.145 0.000 1.144 912 P CA 2.103 65.081 63.100 -0.203 0.000 0.800 912 P CB -0.094 31.544 31.700 -0.103 0.000 0.772 913 K N -2.317 118.000 120.400 -0.138 0.000 2.005 913 K HA -0.037 4.259 4.320 -0.040 0.000 0.206 913 K C 1.714 178.257 176.600 -0.095 0.000 1.044 913 K CA 2.345 58.596 56.287 -0.061 0.000 0.942 913 K CB -0.945 31.575 32.500 0.033 0.000 0.727 913 K HN -0.003 8.046 8.250 -0.214 0.072 0.439 914 C N -1.352 117.877 119.300 -0.117 0.000 2.481 914 C HA -0.038 4.341 4.460 -0.134 0.000 0.275 914 C C 1.955 176.796 174.990 -0.249 0.000 1.419 914 C CA 2.132 61.068 59.018 -0.138 0.000 1.773 914 C CB -2.047 25.687 27.740 -0.011 0.000 1.862 914 C HN -0.554 7.592 8.230 -0.140 0.000 0.530 915 A N 0.834 123.522 122.820 -0.220 0.000 1.969 915 A HA -0.330 3.837 4.320 -0.256 0.000 0.218 915 A C 0.840 178.309 177.584 -0.192 0.000 1.169 915 A CA 3.491 55.394 52.037 -0.224 0.000 0.635 915 A CB -0.759 18.113 19.000 -0.213 0.000 0.810 915 A HN 0.849 8.735 8.150 -0.221 0.131 0.445 916 N N -4.804 113.802 118.700 -0.157 0.000 2.396 916 N HA -0.236 4.438 4.740 -0.110 0.000 0.180 916 N C 1.784 177.216 175.510 -0.131 0.000 1.028 916 N CA 2.275 55.253 53.050 -0.120 0.000 0.893 916 N CB -0.061 38.374 38.487 -0.087 0.000 0.967 916 N HN -0.417 7.748 8.380 -0.154 0.123 0.440 917 K N -0.906 119.392 120.400 -0.170 0.000 2.103 917 K HA -0.193 4.046 4.320 -0.135 0.000 0.204 917 K C 1.566 178.034 176.600 -0.221 0.000 1.052 917 K CA 2.432 58.609 56.287 -0.184 0.000 0.945 917 K CB -0.079 32.293 32.500 -0.212 0.000 0.722 917 K HN -0.772 7.203 8.250 -0.185 0.164 0.443 918 I N -3.072 117.322 120.570 -0.292 0.000 2.226 918 I HA -0.335 3.666 4.170 -0.281 0.000 0.245 918 I C 1.273 177.292 176.117 -0.162 0.000 1.100 918 I CA 1.109 62.248 61.300 -0.269 0.000 1.374 918 I CB -0.505 37.317 38.000 -0.296 0.000 1.057 918 I HN -0.362 7.567 8.210 -0.336 0.078 0.413 919 K N -2.825 117.490 120.400 -0.142 0.000 10.062 919 K HA -0.478 3.843 4.320 -0.095 -0.058 0.515 919 K C -0.334 176.217 176.600 -0.081 0.000 0.373 919 K CA 2.781 59.008 56.287 -0.100 0.000 1.953 919 K CB -1.122 31.325 32.500 -0.088 0.000 0.729 919 K HN 0.415 8.392 8.250 -0.162 0.176 1.124 920 K N -1.907 118.448 120.400 -0.075 0.000 2.804 920 K HA -0.002 4.284 4.320 -0.057 0.000 0.187 920 K C -1.918 174.650 176.600 -0.053 0.000 2.305 920 K CA 0.306 56.559 56.287 -0.058 0.000 1.426 920 K CB 1.206 33.678 32.500 -0.047 0.000 2.580 920 K HN -0.063 8.051 8.250 -0.084 0.086 0.527 921 D N 1.448 121.816 120.400 -0.053 0.000 2.468 921 D HA 0.054 4.670 4.640 -0.040 0.000 0.218 921 D C -0.994 175.273 176.300 -0.054 0.000 1.155 921 D CA -0.458 53.514 54.000 -0.046 0.000 0.924 921 D CB -0.496 40.280 40.800 -0.040 0.000 1.029 921 D HN -0.182 8.155 8.370 -0.056 0.000 0.515 922 K N 2.315 122.684 120.400 -0.051 0.000 2.130 922 K HA 0.279 4.559 4.320 -0.068 0.000 0.268 922 K C -0.058 176.528 176.600 -0.024 0.000 0.983 922 K CA -0.407 55.850 56.287 -0.051 0.000 0.893 922 K CB 1.031 33.498 32.500 -0.055 0.000 1.066 922 K HN -0.305 7.918 8.250 -0.045 0.000 0.450 923 K N 0.452 120.848 120.400 -0.008 0.000 2.438 923 K HA 0.153 4.467 4.320 -0.011 0.000 0.205 923 K C -0.312 176.311 176.600 0.039 0.000 1.033 923 K CA -0.401 55.888 56.287 0.003 0.000 1.089 923 K CB -0.219 32.278 32.500 -0.005 0.000 0.857 923 K HN 0.346 8.588 8.250 -0.013 0.000 0.522 924 H N 0.000 119.044 119.070 -0.044 0.000 2.539 924 H HA 0.000 4.546 4.556 -0.017 0.000 0.296 924 H CA 0.000 56.034 56.048 -0.024 0.000 1.023 924 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 924 H HN 0.000 8.270 8.280 0.096 0.068 0.496