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 1l1i_1_A DATA FIRST_RESID 1 DATA SEQUENCE QcTGGADcTS cTGAcTGcGN cPNAVTcTNS QHcVKANTcT GSTDcNTAQT DATA SEQUENCE cTNSKDcFEA NTcTDSTNcY KATAcTNSSG cPGH 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 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 1 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 1 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 1 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 2 c N -0.286 118.312 118.600 -0.002 0.000 5.401 2 c HA 0.131 4.699 4.570 -0.004 0.000 0.389 2 c C -1.323 172.764 174.090 -0.004 0.000 0.789 2 c CA 0.485 56.812 56.329 -0.003 0.000 2.399 2 c CB 0.170 42.679 42.510 -0.002 0.000 2.525 2 c HN -0.028 8.200 8.230 -0.002 0.000 0.351 3 T N 3.526 118.079 114.554 -0.003 0.000 2.963 3 T HA 0.128 4.474 4.350 -0.006 0.000 0.343 3 T C -0.775 173.923 174.700 -0.003 0.000 1.146 3 T CA 0.859 62.957 62.100 -0.003 0.000 1.016 3 T CB 0.016 68.884 68.868 -0.000 0.000 1.046 3 T HN -0.356 7.883 8.240 -0.002 0.000 0.496 4 G N 5.526 114.323 108.800 -0.005 0.000 2.287 4 G HA2 0.160 4.118 3.960 -0.003 0.000 0.303 4 G HA3 0.160 4.118 3.960 -0.003 0.000 0.303 4 G C -2.002 172.895 174.900 -0.006 0.000 2.212 4 G CA 0.492 45.590 45.100 -0.004 0.000 0.928 4 G HN 0.102 8.388 8.290 -0.007 0.000 0.440 5 G N 2.846 111.642 108.800 -0.006 0.000 2.060 5 G HA2 -0.063 3.894 3.960 -0.006 0.000 0.060 5 G HA3 -0.063 3.892 3.960 -0.009 0.000 0.060 5 G C -2.736 172.158 174.900 -0.009 0.000 0.724 5 G CA 1.234 46.329 45.100 -0.007 0.000 1.129 5 G HN -0.069 8.218 8.290 -0.005 0.000 0.374 6 A N 2.536 125.347 122.820 -0.014 0.000 2.474 6 A HA 0.223 4.570 4.320 -0.016 -0.036 0.249 6 A C -2.013 175.554 177.584 -0.030 0.000 0.891 6 A CA -0.258 51.768 52.037 -0.018 0.000 1.135 6 A CB 1.336 20.327 19.000 -0.014 0.000 1.191 6 A HN 0.112 8.253 8.150 -0.015 0.000 0.471 7 D N -1.843 118.538 120.400 -0.031 0.000 2.738 7 D HA 0.285 4.889 4.640 -0.060 0.000 0.218 7 D C -2.171 174.106 176.300 -0.037 0.000 1.345 7 D CA -0.014 53.961 54.000 -0.042 0.000 0.943 7 D CB 2.702 43.481 40.800 -0.035 0.000 1.514 7 D HN -0.469 7.887 8.370 -0.024 0.000 0.585 8 c N 2.400 120.971 118.600 -0.048 0.000 3.106 8 c HA 0.270 4.825 4.570 -0.024 0.000 0.108 8 c C -0.446 173.623 174.090 -0.035 0.000 2.515 8 c CA 0.080 56.389 56.329 -0.034 0.000 1.060 8 c CB 1.426 43.920 42.510 -0.027 0.000 1.835 8 c HN 0.404 8.592 8.230 -0.070 0.000 0.578 9 T N -0.338 114.192 114.554 -0.039 0.000 3.830 9 T HA -0.458 3.880 4.350 -0.019 0.000 0.351 9 T C -0.692 173.998 174.700 -0.016 0.000 0.758 9 T CA 1.906 63.988 62.100 -0.029 0.000 1.857 9 T CB -1.807 67.034 68.868 -0.044 0.000 1.864 9 T HN 0.341 8.473 8.240 -0.043 0.083 0.772 10 S N -0.678 115.015 115.700 -0.011 0.000 3.472 10 S HA -0.011 4.455 4.470 -0.006 0.000 0.247 10 S C -0.094 174.504 174.600 -0.002 0.000 1.084 10 S CA 0.544 58.740 58.200 -0.007 0.000 0.795 10 S CB 0.970 64.165 63.200 -0.008 0.000 0.892 10 S HN 0.045 8.312 8.310 -0.012 0.035 0.513 11 c N 2.415 121.014 118.600 -0.002 0.000 2.563 11 c HA 0.242 4.813 4.570 0.001 0.000 0.358 11 c C -0.067 174.026 174.090 0.005 0.000 1.336 11 c CA 0.500 56.829 56.329 0.001 0.000 2.454 11 c CB 0.313 42.824 42.510 0.001 0.000 2.448 11 c HN 0.100 8.328 8.230 -0.004 0.000 0.670 12 T N 0.111 114.668 114.554 0.006 0.000 3.252 12 T HA 0.118 4.474 4.350 0.011 0.000 0.286 12 T C 0.598 175.304 174.700 0.010 0.000 1.013 12 T CA -0.159 61.947 62.100 0.009 0.000 0.914 12 T CB 0.125 68.998 68.868 0.008 0.000 1.131 12 T HN 0.156 8.399 8.240 0.005 0.000 0.529 13 G N 0.917 109.723 108.800 0.009 0.000 3.434 13 G HA2 0.181 4.146 3.960 0.009 0.000 0.192 13 G HA3 0.181 4.145 3.960 0.007 0.000 0.192 13 G C -2.483 172.424 174.900 0.011 0.000 1.704 13 G CA -0.856 44.249 45.100 0.009 0.000 0.936 13 G HN -0.048 8.183 8.290 0.008 0.063 0.623 14 A N -0.668 122.158 122.820 0.010 0.000 2.317 14 A HA 0.571 5.049 4.320 0.015 -0.149 0.327 14 A C -0.455 177.135 177.584 0.011 0.000 1.178 14 A CA -1.185 50.859 52.037 0.012 0.000 0.817 14 A CB 1.712 20.718 19.000 0.010 0.000 1.189 14 A HN -0.039 8.116 8.150 0.008 0.000 0.489 15 c N 1.367 119.976 118.600 0.015 0.000 2.401 15 c HA 0.180 4.756 4.570 0.009 0.000 0.365 15 c C -0.153 173.944 174.090 0.012 0.000 1.250 15 c CA -1.064 55.273 56.329 0.014 0.000 2.131 15 c CB 0.553 43.076 42.510 0.022 0.000 2.445 15 c HN -0.021 8.221 8.230 0.019 0.000 0.550 16 T N 5.061 119.620 114.554 0.008 0.000 3.734 16 T HA 0.153 4.717 4.350 0.008 -0.208 0.238 16 T C -0.558 174.145 174.700 0.004 0.000 1.205 16 T CA -0.105 61.998 62.100 0.007 0.000 1.606 16 T CB 0.010 68.881 68.868 0.005 0.000 0.832 16 T HN 0.454 8.697 8.240 0.006 0.000 0.655 17 G N 1.948 110.752 108.800 0.006 0.000 3.030 17 G HA2 -0.281 3.681 3.960 0.005 0.000 0.233 17 G HA3 -0.281 3.679 3.960 0.001 0.000 0.233 17 G C -1.659 173.239 174.900 -0.003 0.000 1.091 17 G CA 0.060 45.162 45.100 0.003 0.000 1.113 17 G HN 0.116 8.412 8.290 0.009 0.000 0.556 18 c N -0.632 117.966 118.600 -0.004 0.000 3.194 18 c HA 0.363 4.986 4.570 -0.019 -0.065 0.219 18 c C -0.461 173.610 174.090 -0.030 0.000 2.504 18 c CA 0.638 56.956 56.329 -0.019 0.000 1.304 18 c CB 2.044 44.540 42.510 -0.023 0.000 1.270 18 c HN 0.534 8.766 8.230 0.004 0.000 0.723 19 G N -1.849 106.930 108.800 -0.035 0.000 2.551 19 G HA2 -0.221 3.838 3.960 0.019 0.000 0.186 19 G HA3 -0.221 3.703 3.960 -0.060 0.000 0.186 19 G C -3.145 171.606 174.900 -0.248 0.000 1.002 19 G CA 0.276 45.344 45.100 -0.054 0.000 0.723 19 G HN 0.075 8.354 8.290 -0.018 0.000 0.481 20 N N -1.620 116.903 118.700 -0.295 0.000 2.616 20 N HA 0.138 4.127 4.740 -1.252 0.000 0.281 20 N C -2.276 173.126 175.510 -0.179 0.000 1.145 20 N CA -0.707 51.995 53.050 -0.580 0.000 0.919 20 N CB 1.685 39.837 38.487 -0.558 0.000 1.509 20 N HN -0.676 7.612 8.380 -0.153 0.000 0.537 21 c N 1.335 119.930 118.600 -0.008 0.000 2.595 21 c HA 0.498 5.069 4.570 0.002 0.000 0.338 21 c C -0.914 173.220 174.090 0.072 0.000 1.219 21 c CA -2.082 54.272 56.329 0.041 0.000 1.811 21 c CB 2.861 45.409 42.510 0.063 0.000 2.313 21 c HN 0.704 9.013 8.230 0.131 0.000 0.499 22 P HA 0.032 4.480 4.420 0.047 0.000 0.203 22 P C -1.097 176.229 177.300 0.043 0.000 1.206 22 P CA 0.977 64.102 63.100 0.041 0.000 0.896 22 P CB 0.869 32.582 31.700 0.022 0.000 0.728 23 N N -1.374 117.344 118.700 0.031 0.000 2.291 23 N HA 0.062 4.820 4.740 0.029 0.000 0.244 23 N C -1.064 174.461 175.510 0.024 0.000 1.216 23 N CA -0.412 52.654 53.050 0.026 0.000 0.879 23 N CB 0.448 38.947 38.487 0.019 0.000 1.167 23 N HN 0.086 8.481 8.380 0.025 0.000 0.515 24 A N 0.431 123.268 122.820 0.028 0.000 2.555 24 A HA -0.108 4.304 4.320 0.019 -0.080 0.233 24 A C 0.798 178.396 177.584 0.023 0.000 1.060 24 A CA 1.008 53.059 52.037 0.025 0.000 0.759 24 A CB 0.742 19.759 19.000 0.029 0.000 0.995 24 A HN -0.558 7.551 8.150 0.035 0.062 0.506 25 V N -5.767 114.157 119.914 0.018 0.000 2.649 25 V HA 0.010 4.140 4.120 0.016 0.000 0.248 25 V C -0.422 175.682 176.094 0.017 0.000 1.054 25 V CA 1.318 63.627 62.300 0.016 0.000 1.073 25 V CB 1.150 32.980 31.823 0.013 0.000 0.699 25 V HN 0.286 8.486 8.190 0.016 0.000 0.463 26 T N -1.938 112.627 114.554 0.018 0.000 2.762 26 T HA 0.264 4.625 4.350 0.019 0.000 0.301 26 T C -2.069 172.643 174.700 0.020 0.000 1.299 26 T CA -0.924 61.187 62.100 0.018 0.000 1.005 26 T CB 1.490 70.366 68.868 0.013 0.000 1.377 26 T HN -0.595 7.655 8.240 0.018 0.000 0.504 27 c N -0.681 117.931 118.600 0.020 0.000 2.891 27 c HA 0.659 5.408 4.570 0.019 -0.168 0.342 27 c C -1.359 172.740 174.090 0.016 0.000 1.126 27 c CA -1.833 54.509 56.329 0.022 0.000 1.322 27 c CB 3.371 45.901 42.510 0.034 0.000 1.763 27 c HN 0.165 8.405 8.230 0.017 0.000 0.491 28 T N 6.439 121.001 114.554 0.013 0.000 2.891 28 T HA 0.645 5.000 4.350 0.008 0.000 0.315 28 T C -0.207 174.498 174.700 0.009 0.000 1.054 28 T CA -0.800 61.305 62.100 0.009 0.000 0.958 28 T CB -0.481 68.391 68.868 0.007 0.000 1.008 28 T HN 0.888 9.027 8.240 0.013 0.109 0.521 29 N N 4.474 123.180 118.700 0.009 0.000 6.923 29 N HA -0.362 4.537 4.740 0.007 -0.155 0.423 29 N C -0.615 174.905 175.510 0.017 0.000 0.948 29 N CA 1.065 54.121 53.050 0.009 0.000 1.361 29 N CB -0.125 38.366 38.487 0.006 0.000 0.818 29 N HN 0.143 8.527 8.380 0.008 0.000 0.288 30 S N -2.573 113.138 115.700 0.017 0.000 3.872 30 S HA -0.349 4.133 4.470 0.020 0.000 0.637 30 S C -2.078 172.547 174.600 0.042 0.000 1.919 30 S CA 1.152 59.368 58.200 0.026 0.000 2.119 30 S CB 0.091 63.309 63.200 0.029 0.000 0.330 30 S HN 0.079 8.396 8.310 0.012 0.000 1.761 31 Q N 0.057 119.901 119.800 0.074 0.000 3.255 31 Q HA 0.138 4.520 4.340 0.069 0.000 0.231 31 Q C -2.290 173.860 176.000 0.249 0.000 0.935 31 Q CA -0.245 55.624 55.803 0.109 0.000 0.714 31 Q CB 0.436 29.232 28.738 0.096 0.000 1.345 31 Q HN 0.149 8.462 8.270 0.072 0.000 0.463 32 H N 0.563 119.636 119.070 0.005 0.000 5.255 32 H HA 0.054 4.618 4.556 0.012 0.000 0.606 32 H C -2.050 173.284 175.328 0.010 0.000 1.516 32 H CA 0.527 56.580 56.048 0.009 0.000 1.360 32 H CB -0.032 29.734 29.762 0.007 0.000 3.912 32 H HN -0.010 8.337 8.280 0.111 0.000 0.596 33 c N 0.649 119.266 118.600 0.028 0.000 2.742 33 c HA 0.439 5.031 4.570 0.037 0.000 0.283 33 c C 1.040 175.129 174.090 -0.002 0.000 1.451 33 c CA -1.392 54.949 56.329 0.021 0.000 1.785 33 c CB -2.013 40.510 42.510 0.021 0.000 2.664 33 c HN 0.202 8.436 8.230 0.007 0.000 0.544 34 V N 3.477 123.369 119.914 -0.037 0.000 2.287 34 V HA -0.287 3.869 4.120 0.012 -0.029 0.248 34 V C -0.448 175.648 176.094 0.003 0.000 1.053 34 V CA 3.751 66.040 62.300 -0.019 0.000 1.027 34 V CB 0.454 32.239 31.823 -0.063 0.000 0.646 34 V HN 0.068 8.133 8.190 -0.085 0.074 0.447 35 K N -3.551 116.847 120.400 -0.004 0.000 2.684 35 K HA 0.115 4.441 4.320 0.010 0.000 0.215 35 K C -1.947 174.662 176.600 0.015 0.000 1.073 35 K CA -1.798 54.493 56.287 0.008 0.000 1.197 35 K CB -2.263 30.240 32.500 0.005 0.000 0.955 35 K HN -0.047 8.195 8.250 -0.014 0.000 0.473 36 A N -0.879 121.951 122.820 0.017 0.000 2.306 36 A HA 0.241 4.645 4.320 0.018 -0.072 0.330 36 A C -0.970 176.625 177.584 0.018 0.000 1.146 36 A CA -1.307 50.741 52.037 0.018 0.000 0.827 36 A CB 2.111 21.123 19.000 0.019 0.000 1.178 36 A HN -0.634 7.345 8.150 0.016 0.181 0.490 37 N N -1.406 117.303 118.700 0.016 0.000 2.396 37 N HA -0.113 4.637 4.740 0.017 0.000 0.180 37 N C -0.905 174.613 175.510 0.014 0.000 1.028 37 N CA 2.391 55.450 53.050 0.015 0.000 0.893 37 N CB 1.590 40.085 38.487 0.013 0.000 0.967 37 N HN 0.699 8.974 8.380 0.015 0.114 0.440 38 T N -3.285 111.277 114.554 0.013 0.000 3.578 38 T HA 0.244 4.599 4.350 0.009 0.000 0.343 38 T C -2.532 172.173 174.700 0.008 0.000 1.126 38 T CA -0.388 61.718 62.100 0.009 0.000 1.092 38 T CB 1.950 70.823 68.868 0.008 0.000 1.160 38 T HN -0.651 7.560 8.240 0.013 0.037 0.469 39 c N 6.454 125.056 118.600 0.003 0.000 2.298 39 c HA 0.810 5.383 4.570 0.005 0.000 0.323 39 c C 0.673 174.760 174.090 -0.005 0.000 1.284 39 c CA -1.813 54.516 56.329 -0.000 0.000 1.577 39 c CB 0.845 43.352 42.510 -0.006 0.000 2.249 39 c HN 0.327 8.557 8.230 0.001 0.000 0.497 40 T N 2.668 117.221 114.554 -0.002 0.000 4.593 40 T HA 0.067 4.413 4.350 -0.006 0.000 0.269 40 T C 1.048 175.743 174.700 -0.007 0.000 0.942 40 T CA -0.181 61.916 62.100 -0.004 0.000 1.517 40 T CB 0.582 69.450 68.868 -0.001 0.000 2.123 40 T HN -0.132 8.110 8.240 0.002 0.000 0.377 41 G N 0.457 109.255 108.800 -0.005 0.000 2.909 41 G HA2 -0.066 3.888 3.960 -0.010 0.000 0.269 41 G HA3 -0.066 3.892 3.960 -0.004 0.000 0.269 41 G C -1.224 173.674 174.900 -0.003 0.000 0.726 41 G CA 0.184 45.280 45.100 -0.006 0.000 2.082 41 G HN 0.357 8.645 8.290 -0.002 0.000 0.588 42 S N 1.536 117.232 115.700 -0.007 0.000 3.642 42 S HA 0.766 5.362 4.470 0.005 -0.124 0.312 42 S C -0.999 173.592 174.600 -0.014 0.000 1.117 42 S CA -1.275 56.924 58.200 -0.001 0.000 1.104 42 S CB 2.741 65.947 63.200 0.009 0.000 1.397 42 S HN 0.347 8.594 8.310 -0.013 0.054 0.756 43 T N -1.063 113.484 114.554 -0.012 0.000 2.570 43 T HA 0.107 4.491 4.350 -0.058 -0.068 0.239 43 T C -1.601 173.075 174.700 -0.041 0.000 0.829 43 T CA -1.318 60.760 62.100 -0.036 0.000 1.264 43 T CB 1.587 70.441 68.868 -0.023 0.000 1.546 43 T HN -0.226 8.015 8.240 0.003 0.000 0.465 44 D N 2.013 122.389 120.400 -0.040 0.000 3.651 44 D HA -0.389 4.416 4.640 0.029 -0.148 0.191 44 D C -0.840 175.457 176.300 -0.005 0.000 1.196 44 D CA 2.058 56.049 54.000 -0.015 0.000 0.897 44 D CB -1.229 39.534 40.800 -0.061 0.000 0.872 44 D HN 0.130 8.478 8.370 -0.038 0.000 0.441 45 c N 4.392 122.989 118.600 -0.004 0.000 3.328 45 c HA 0.208 4.792 4.570 0.023 0.000 0.230 45 c C -1.219 172.941 174.090 0.118 0.000 1.232 45 c CA -1.481 54.855 56.329 0.011 0.000 1.431 45 c CB -0.481 41.998 42.510 -0.052 0.000 1.818 45 c HN -0.104 8.010 8.230 -0.044 0.090 0.484 46 N N 4.925 123.739 118.700 0.189 0.000 2.407 46 N HA 0.140 5.130 4.740 0.417 0.000 0.182 46 N C 0.736 176.318 175.510 0.121 0.000 1.079 46 N CA 1.592 54.795 53.050 0.254 0.000 0.882 46 N CB 1.722 40.318 38.487 0.182 0.000 1.106 46 N HN -0.243 8.212 8.380 0.125 0.000 0.461 47 T N -3.280 111.318 114.554 0.073 0.000 3.037 47 T HA 0.052 4.429 4.350 0.045 0.000 0.252 47 T C 0.440 175.165 174.700 0.041 0.000 1.073 47 T CA 0.536 62.663 62.100 0.046 0.000 1.091 47 T CB 1.420 70.305 68.868 0.028 0.000 0.935 47 T HN -0.530 7.751 8.240 0.068 0.000 0.488 48 A N 1.003 123.847 122.820 0.040 0.000 2.292 48 A HA -0.187 4.233 4.320 0.024 -0.086 0.265 48 A C -0.692 176.911 177.584 0.032 0.000 1.133 48 A CA -0.075 51.979 52.037 0.029 0.000 0.807 48 A CB 0.793 19.805 19.000 0.019 0.000 1.102 48 A HN -0.156 8.021 8.150 0.046 0.000 0.502 49 Q N -5.926 113.887 119.800 0.022 0.000 2.217 49 Q HA 0.365 4.971 4.340 0.030 -0.249 0.217 49 Q C -0.052 175.957 176.000 0.015 0.000 0.844 49 Q CA -0.763 55.053 55.803 0.022 0.000 0.957 49 Q CB 1.724 30.473 28.738 0.018 0.000 1.127 49 Q HN -0.025 8.255 8.270 0.017 0.000 0.503 50 T N -0.210 114.349 114.554 0.008 0.000 2.722 50 T HA 0.322 4.757 4.350 -0.001 -0.086 0.314 50 T C -2.637 172.058 174.700 -0.009 0.000 1.675 50 T CA 0.557 62.657 62.100 -0.000 0.000 1.003 50 T CB 1.613 70.482 68.868 0.002 0.000 1.602 50 T HN -0.525 7.720 8.240 0.009 0.000 0.496 51 c N -1.339 117.251 118.600 -0.016 0.000 3.332 51 c HA 1.128 6.044 4.570 -0.017 -0.356 0.329 51 c C -0.788 173.290 174.090 -0.019 0.000 1.434 51 c CA -2.713 53.602 56.329 -0.023 0.000 1.314 51 c CB 4.246 46.730 42.510 -0.043 0.000 1.664 51 c HN 0.763 8.984 8.230 -0.014 0.000 0.457 52 T N 0.719 115.262 114.554 -0.019 0.000 3.262 52 T HA 0.121 4.536 4.350 -0.013 -0.073 0.300 52 T C -0.737 173.953 174.700 -0.017 0.000 0.959 52 T CA -0.083 62.008 62.100 -0.014 0.000 0.936 52 T CB 0.728 69.590 68.868 -0.009 0.000 1.169 52 T HN 0.144 8.371 8.240 -0.021 0.000 0.532 53 N N -1.134 117.551 118.700 -0.024 0.000 3.759 53 N HA -0.077 4.825 4.740 -0.026 -0.177 0.118 53 N C -2.034 173.455 175.510 -0.035 0.000 0.888 53 N CA 0.436 53.471 53.050 -0.025 0.000 3.195 53 N CB 0.228 38.705 38.487 -0.016 0.000 1.225 53 N HN -0.380 7.982 8.380 -0.030 0.000 0.809 54 S N 0.271 115.939 115.700 -0.053 0.000 2.489 54 S HA 0.371 5.130 4.470 -0.054 -0.321 0.291 54 S C 0.231 174.764 174.600 -0.111 0.000 1.151 54 S CA -1.424 56.732 58.200 -0.074 0.000 1.082 54 S CB 1.445 64.595 63.200 -0.082 0.000 1.019 54 S HN -0.517 7.760 8.310 -0.055 0.000 0.492 55 K N 6.215 126.549 120.400 -0.111 0.000 2.520 55 K HA 0.156 4.542 4.320 -0.127 -0.143 0.205 55 K C -0.575 175.876 176.600 -0.250 0.000 1.035 55 K CA 0.369 56.577 56.287 -0.133 0.000 1.188 55 K CB -0.237 32.221 32.500 -0.070 0.000 0.894 55 K HN 0.584 8.785 8.250 -0.082 0.000 0.497 56 D N -2.506 117.663 120.400 -0.386 0.000 2.822 56 D HA 0.248 4.114 4.640 -1.290 0.000 0.327 56 D C -0.926 174.755 176.300 -1.032 0.000 1.577 56 D CA -0.450 53.045 54.000 -0.842 0.000 0.785 56 D CB 1.144 41.789 40.800 -0.258 0.000 1.199 56 D HN -0.379 7.715 8.370 -0.289 0.103 0.443 57 c N 1.672 119.891 118.600 -0.636 0.000 3.031 57 c HA 0.137 4.710 4.570 -0.228 -0.139 0.489 57 c C 0.945 174.852 174.090 -0.305 0.000 1.020 57 c CA 0.452 56.575 56.329 -0.344 0.000 1.104 57 c CB -3.276 39.131 42.510 -0.172 0.000 1.470 57 c HN 0.034 7.964 8.230 -0.499 0.000 0.583 58 F N 2.683 122.648 119.950 0.025 0.000 2.147 58 F HA -0.106 4.521 4.527 0.166 0.000 0.291 58 F C 0.838 176.692 175.800 0.091 0.000 1.093 58 F CA 2.462 60.511 58.000 0.081 0.000 1.263 58 F CB 0.411 39.421 39.000 0.017 0.000 1.036 58 F HN -0.053 8.001 8.300 -0.333 0.047 0.481 59 E N -1.628 118.725 120.200 0.255 0.000 2.338 59 E HA 0.086 4.524 4.350 0.146 0.000 0.231 59 E C -1.755 174.896 176.600 0.085 0.000 1.231 59 E CA -0.674 55.814 56.400 0.148 0.000 1.490 59 E CB -0.087 29.687 29.700 0.122 0.000 1.360 59 E HN -0.603 7.930 8.360 0.288 0.000 0.435 60 A N -1.724 121.136 122.820 0.065 0.000 2.330 60 A HA 0.210 4.615 4.320 0.029 -0.068 0.327 60 A C -1.294 176.306 177.584 0.027 0.000 1.155 60 A CA -1.232 50.823 52.037 0.030 0.000 0.803 60 A CB 2.335 21.334 19.000 -0.000 0.000 1.208 60 A HN -0.569 7.532 8.150 0.082 0.099 0.477 61 N N 1.327 120.039 118.700 0.019 0.000 2.368 61 N HA 0.000 4.752 4.740 0.019 0.000 0.176 61 N C -0.107 175.408 175.510 0.009 0.000 1.021 61 N CA 0.699 53.758 53.050 0.016 0.000 0.888 61 N CB 1.207 39.702 38.487 0.013 0.000 0.995 61 N HN 0.912 9.182 8.380 0.017 0.120 0.437 62 T N -0.635 113.922 114.554 0.005 0.000 2.848 62 T HA 0.476 4.827 4.350 0.002 0.000 0.285 62 T C -1.971 172.725 174.700 -0.005 0.000 0.995 62 T CA -0.674 61.426 62.100 0.001 0.000 0.970 62 T CB 2.317 71.186 68.868 0.001 0.000 0.976 62 T HN -0.711 7.532 8.240 0.005 0.000 0.441 63 c N 4.075 122.670 118.600 -0.007 0.000 2.892 63 c HA 0.817 5.601 4.570 -0.019 -0.226 0.360 63 c C -1.408 172.674 174.090 -0.012 0.000 1.054 63 c CA -2.354 53.966 56.329 -0.016 0.000 1.326 63 c CB 0.932 43.427 42.510 -0.025 0.000 1.806 63 c HN 0.410 8.638 8.230 -0.004 0.000 0.490 64 T N 2.485 117.032 114.554 -0.011 0.000 2.792 64 T HA 0.289 4.635 4.350 -0.007 0.000 0.280 64 T C -0.622 174.071 174.700 -0.011 0.000 0.990 64 T CA -1.131 60.964 62.100 -0.008 0.000 0.960 64 T CB 2.082 70.947 68.868 -0.005 0.000 0.939 64 T HN -0.354 7.878 8.240 -0.013 0.000 0.439 65 D N -2.050 118.344 120.400 -0.010 0.000 3.099 65 D HA -0.369 4.266 4.640 -0.008 0.000 0.213 65 D C -1.261 175.029 176.300 -0.016 0.000 1.121 65 D CA 1.849 55.843 54.000 -0.011 0.000 0.951 65 D CB -1.313 39.481 40.800 -0.009 0.000 1.102 65 D HN 0.508 8.873 8.370 -0.007 0.000 0.423 66 S N -3.521 112.166 115.700 -0.021 0.000 2.810 66 S HA 0.322 4.772 4.470 -0.033 0.000 0.315 66 S C -1.125 173.456 174.600 -0.031 0.000 1.138 66 S CA -1.714 56.466 58.200 -0.033 0.000 0.889 66 S CB 3.973 67.144 63.200 -0.049 0.000 1.236 66 S HN -0.753 7.508 8.310 -0.018 0.039 0.548 67 T N -0.550 113.975 114.554 -0.048 0.000 2.864 67 T HA 0.388 4.907 4.350 -0.013 -0.176 0.299 67 T C -1.611 173.047 174.700 -0.070 0.000 1.166 67 T CA -1.909 60.170 62.100 -0.034 0.000 1.007 67 T CB 2.034 70.891 68.868 -0.019 0.000 1.219 67 T HN -0.305 7.894 8.240 -0.068 0.000 0.506 68 N N -0.927 117.760 118.700 -0.022 0.000 2.726 68 N HA -0.331 4.457 4.740 0.080 0.000 0.253 68 N C -0.639 174.830 175.510 -0.068 0.000 1.059 68 N CA 0.948 53.982 53.050 -0.028 0.000 0.701 68 N CB -0.985 37.424 38.487 -0.129 0.000 0.899 68 N HN 0.403 8.750 8.380 0.023 0.046 0.548 69 c N 0.782 119.394 118.600 0.021 0.000 2.861 69 c HA 0.170 4.966 4.570 -0.043 -0.252 0.542 69 c C 0.051 174.231 174.090 0.149 0.000 1.074 69 c CA -1.059 55.287 56.329 0.029 0.000 1.232 69 c CB -2.370 40.150 42.510 0.016 0.000 1.433 69 c HN -0.438 7.618 8.230 0.046 0.202 0.606 70 Y N 6.366 126.682 120.300 0.026 0.000 2.829 70 Y HA -0.332 4.265 4.550 0.079 0.000 0.383 70 Y C -0.130 175.812 175.900 0.070 0.000 1.382 70 Y CA 1.050 59.215 58.100 0.108 0.000 1.858 70 Y CB -1.581 37.057 38.460 0.297 0.000 1.331 70 Y HN -0.538 7.852 8.280 0.270 0.053 0.475 71 K N 2.300 122.713 120.400 0.022 0.000 5.379 71 K HA -0.331 3.962 4.320 -0.044 0.000 0.486 71 K C -1.936 174.680 176.600 0.027 0.000 1.185 71 K CA 0.530 56.812 56.287 -0.008 0.000 1.355 71 K CB -1.230 31.261 32.500 -0.015 0.000 1.722 71 K HN -0.035 8.204 8.250 -0.019 0.000 0.399 72 A N 0.095 122.926 122.820 0.017 0.000 2.309 72 A HA 0.642 4.975 4.320 0.023 0.000 0.317 72 A C -0.812 176.777 177.584 0.008 0.000 1.134 72 A CA -1.447 50.601 52.037 0.017 0.000 0.866 72 A CB 2.514 21.525 19.000 0.018 0.000 1.329 72 A HN -0.112 8.042 8.150 0.007 0.000 0.477 73 T N -4.291 110.268 114.554 0.008 0.000 3.026 73 T HA 0.090 4.441 4.350 0.003 0.000 0.245 73 T C 0.294 174.997 174.700 0.005 0.000 1.004 73 T CA -0.082 62.021 62.100 0.005 0.000 1.069 73 T CB 1.863 70.734 68.868 0.005 0.000 1.005 73 T HN -0.267 7.978 8.240 0.009 0.000 0.472 74 A N 3.328 126.151 122.820 0.005 0.000 2.319 74 A HA 0.406 4.729 4.320 0.004 0.000 0.310 74 A C -2.816 174.771 177.584 0.005 0.000 1.152 74 A CA -0.715 51.325 52.037 0.004 0.000 0.783 74 A CB 1.682 20.684 19.000 0.003 0.000 1.184 74 A HN -0.548 7.606 8.150 0.006 0.000 0.474 75 c N 3.305 121.909 118.600 0.006 0.000 2.782 75 c HA 0.511 5.084 4.570 0.005 0.000 0.328 75 c C -1.062 173.032 174.090 0.007 0.000 1.145 75 c CA -0.403 55.931 56.329 0.007 0.000 1.358 75 c CB 1.432 43.949 42.510 0.012 0.000 1.841 75 c HN 0.704 8.938 8.230 0.006 0.000 0.477 76 T N 6.140 120.697 114.554 0.005 0.000 3.393 76 T HA 0.121 4.474 4.350 0.005 0.000 0.231 76 T C 0.102 174.805 174.700 0.004 0.000 0.983 76 T CA 1.094 63.196 62.100 0.004 0.000 1.272 76 T CB 0.907 69.776 68.868 0.002 0.000 1.214 76 T HN 0.607 8.849 8.240 0.004 0.000 0.368 77 N N -0.222 118.480 118.700 0.002 0.000 2.467 77 N HA 0.142 4.883 4.740 0.002 0.000 0.278 77 N C -1.403 174.108 175.510 0.001 0.000 1.306 77 N CA -0.739 52.312 53.050 0.001 0.000 0.905 77 N CB -0.053 38.434 38.487 -0.001 0.000 1.236 77 N HN 0.052 8.433 8.380 0.001 0.000 0.509 78 S N 0.222 115.925 115.700 0.004 0.000 2.648 78 S HA 0.441 5.023 4.470 -0.001 -0.113 0.305 78 S C -0.722 173.887 174.600 0.015 0.000 1.094 78 S CA -1.026 57.176 58.200 0.003 0.000 0.983 78 S CB 1.898 65.097 63.200 -0.001 0.000 1.101 78 S HN -0.717 7.527 8.310 0.007 0.070 0.514 79 S N 2.733 118.443 115.700 0.017 0.000 2.690 79 S HA 0.204 4.705 4.470 0.052 0.000 0.291 79 S C 0.244 174.882 174.600 0.062 0.000 1.138 79 S CA -0.415 57.811 58.200 0.043 0.000 1.013 79 S CB 1.697 64.920 63.200 0.037 0.000 1.053 79 S HN 0.379 8.581 8.310 0.005 0.111 0.539 80 G N 0.477 109.348 108.800 0.118 0.000 2.168 80 G HA2 -0.376 3.684 3.960 0.166 0.000 0.257 80 G HA3 -0.376 3.783 3.960 0.131 -0.120 0.257 80 G C -1.575 173.379 174.900 0.090 0.000 0.997 80 G CA 0.938 46.118 45.100 0.132 0.000 0.708 80 G HN 0.600 8.984 8.290 0.157 0.000 0.520 81 c N -5.422 113.220 118.600 0.070 0.000 2.822 81 c HA 0.689 5.280 4.570 0.035 0.000 0.341 81 c C -1.938 172.177 174.090 0.041 0.000 1.301 81 c CA -4.399 51.956 56.329 0.042 0.000 1.706 81 c CB 0.372 42.899 42.510 0.028 0.000 2.178 81 c HN -0.689 7.536 8.230 0.081 0.054 0.481 82 P HA -0.221 4.206 4.420 0.012 0.000 0.220 82 P C -0.801 176.519 177.300 0.033 0.000 1.000 82 P CA 1.428 64.540 63.100 0.020 0.000 1.063 82 P CB -0.737 30.970 31.700 0.012 0.000 1.023 83 G N 1.285 110.117 108.800 0.052 0.000 3.751 83 G HA2 -0.063 3.925 3.960 0.046 0.000 0.216 83 G HA3 -0.063 3.932 3.960 0.058 0.000 0.216 83 G C -1.742 173.230 174.900 0.119 0.000 0.911 83 G CA 0.174 45.313 45.100 0.065 0.000 0.869 83 G HN -0.046 8.275 8.290 0.053 0.000 0.462 84 H N 0.000 119.074 119.070 0.007 0.000 2.539 84 H HA 0.000 4.561 4.556 0.009 0.000 0.296 84 H CA 0.000 56.054 56.048 0.010 0.000 1.023 84 H CB 0.000 29.774 29.762 0.020 0.000 1.292 84 H HN 0.000 8.378 8.280 0.163 0.000 0.496