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 2pjg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GKEcDcSSPE NPccDAATcK LRPGAQcGEG LccEQcKFSR AGKIcRIPRG DATA SEQUENCE EMPDDRcTGQ SADcPRYH 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 1 G C 0.000 174.912 174.900 0.019 0.000 0.946 1 G CA 0.000 45.109 45.100 0.015 0.000 0.502 2 K N 0.761 121.170 120.400 0.016 0.000 2.646 2 K HA 0.313 4.646 4.320 0.021 0.000 0.206 2 K C -0.201 176.407 176.600 0.012 0.000 1.069 2 K CA 0.000 56.297 56.287 0.016 0.000 1.067 2 K CB 0.511 33.019 32.500 0.013 0.000 0.807 2 K HN 0.051 8.309 8.250 0.012 0.000 0.482 3 E N -2.735 117.472 120.200 0.012 0.000 2.465 3 E HA 0.033 4.388 4.350 0.008 0.000 0.209 3 E C -1.438 175.169 176.600 0.011 0.000 0.951 3 E CA -0.019 56.387 56.400 0.010 0.000 0.997 3 E CB 1.517 31.222 29.700 0.008 0.000 1.025 3 E HN -0.157 8.146 8.360 0.013 0.064 0.500 4 c N 1.518 120.126 118.600 0.014 0.000 3.220 4 c HA 0.281 4.926 4.570 0.015 -0.066 0.352 4 c C -1.388 172.715 174.090 0.021 0.000 1.031 4 c CA -0.652 55.686 56.329 0.015 0.000 1.338 4 c CB 0.693 43.211 42.510 0.012 0.000 1.763 4 c HN -0.432 7.808 8.230 0.016 0.000 0.548 5 D N 5.175 125.592 120.400 0.027 0.000 2.370 5 D HA 0.064 4.728 4.640 0.039 0.000 0.230 5 D C -1.903 174.420 176.300 0.038 0.000 1.143 5 D CA 0.878 54.902 54.000 0.040 0.000 0.834 5 D CB 0.411 41.244 40.800 0.054 0.000 0.944 5 D HN -0.040 8.345 8.370 0.025 0.000 0.504 6 c N -3.381 115.235 118.600 0.027 0.000 2.931 6 c HA 0.194 4.780 4.570 0.026 0.000 0.370 6 c C -2.316 171.784 174.090 0.017 0.000 1.071 6 c CA -0.953 55.390 56.329 0.024 0.000 1.266 6 c CB 1.868 44.393 42.510 0.025 0.000 1.691 6 c HN -0.473 7.661 8.230 0.023 0.109 0.511 7 S N 3.330 119.038 115.700 0.014 0.000 2.524 7 S HA 0.213 4.689 4.470 0.010 0.000 0.215 7 S C 0.403 175.009 174.600 0.010 0.000 0.986 7 S CA 0.342 58.549 58.200 0.011 0.000 0.911 7 S CB 0.272 63.477 63.200 0.009 0.000 0.805 7 S HN 0.389 8.708 8.310 0.015 0.000 0.501 8 S N 3.704 119.410 115.700 0.011 0.000 2.430 8 S HA 0.242 4.717 4.470 0.008 0.000 0.282 8 S C -0.938 173.668 174.600 0.009 0.000 1.186 8 S CA -0.795 57.410 58.200 0.010 0.000 1.060 8 S CB 0.554 63.761 63.200 0.011 0.000 0.966 8 S HN -0.705 7.570 8.310 0.013 0.043 0.501 9 P HA 0.059 4.483 4.420 0.007 0.000 0.245 9 P C -0.683 176.620 177.300 0.006 0.000 1.212 9 P CA 0.520 63.624 63.100 0.007 0.000 0.774 9 P CB 0.440 32.144 31.700 0.006 0.000 0.999 10 E N -3.339 116.866 120.200 0.007 0.000 2.601 10 E HA 0.065 4.418 4.350 0.006 0.000 0.219 10 E C -1.189 175.416 176.600 0.007 0.000 0.964 10 E CA -1.041 55.363 56.400 0.006 0.000 1.050 10 E CB 0.449 30.153 29.700 0.006 0.000 1.068 10 E HN -0.135 8.142 8.360 0.007 0.088 0.496 11 N N 2.372 121.077 118.700 0.009 0.000 2.497 11 N HA 0.126 4.872 4.740 0.010 0.000 0.268 11 N C -0.736 174.780 175.510 0.010 0.000 1.171 11 N CA -1.630 51.426 53.050 0.011 0.000 0.948 11 N CB 0.255 38.750 38.487 0.014 0.000 1.069 11 N HN -0.704 7.568 8.380 0.009 0.114 0.460 12 P HA 0.051 4.476 4.420 0.007 0.000 0.245 12 P C -1.080 176.225 177.300 0.009 0.000 1.212 12 P CA 0.616 63.721 63.100 0.008 0.000 0.774 12 P CB 0.203 31.907 31.700 0.007 0.000 0.999 13 c N -3.560 115.047 118.600 0.013 0.000 2.799 13 c HA 0.239 4.816 4.570 0.011 0.000 0.267 13 c C -0.547 173.552 174.090 0.015 0.000 1.257 13 c CA -0.660 55.678 56.329 0.014 0.000 1.702 13 c CB -0.848 41.674 42.510 0.021 0.000 1.934 13 c HN 0.021 8.177 8.230 0.014 0.082 0.594 14 c N -1.774 116.834 118.600 0.014 0.000 2.535 14 c HA 0.555 5.301 4.570 0.013 -0.168 0.319 14 c C -1.484 172.613 174.090 0.010 0.000 1.171 14 c CA -2.582 53.755 56.329 0.014 0.000 1.394 14 c CB 2.279 44.800 42.510 0.019 0.000 1.990 14 c HN -0.653 7.540 8.230 0.013 0.045 0.466 15 D N 2.715 123.120 120.400 0.008 0.000 2.350 15 D HA 0.066 4.709 4.640 0.006 0.000 0.249 15 D C 0.674 176.978 176.300 0.007 0.000 1.119 15 D CA 0.080 54.084 54.000 0.006 0.000 0.886 15 D CB 2.591 43.394 40.800 0.004 0.000 1.195 15 D HN 0.108 8.405 8.370 0.008 0.077 0.437 16 A N 6.845 129.669 122.820 0.006 0.000 1.898 16 A HA -0.224 4.100 4.320 0.007 0.000 0.214 16 A C 1.059 178.646 177.584 0.005 0.000 1.183 16 A CA 2.330 54.371 52.037 0.006 0.000 0.622 16 A CB -0.178 18.825 19.000 0.005 0.000 0.824 16 A HN 0.452 8.605 8.150 0.005 0.000 0.444 17 A N -1.231 121.592 122.820 0.004 0.000 2.032 17 A HA -0.267 4.056 4.320 0.003 0.000 0.221 17 A C 1.023 178.609 177.584 0.004 0.000 1.165 17 A CA 2.545 54.584 52.037 0.004 0.000 0.645 17 A CB -0.144 18.858 19.000 0.003 0.000 0.807 17 A HN 0.023 8.334 8.150 0.004 -0.158 0.453 18 T N -9.641 104.916 114.554 0.005 0.000 2.959 18 T HA 0.030 4.383 4.350 0.005 0.000 0.254 18 T C 0.550 175.254 174.700 0.007 0.000 1.003 18 T CA -1.045 61.058 62.100 0.005 0.000 0.950 18 T CB 1.801 70.672 68.868 0.004 0.000 1.090 18 T HN -0.661 7.445 8.240 0.005 0.137 0.503 19 c N 2.281 120.886 118.600 0.008 0.000 4.392 19 c HA -0.394 4.193 4.570 0.010 -0.011 0.280 19 c C -1.722 172.376 174.090 0.013 0.000 1.381 19 c CA 1.350 57.685 56.329 0.010 0.000 1.871 19 c CB -2.478 40.038 42.510 0.010 0.000 1.323 19 c HN 0.509 8.523 8.230 0.007 0.221 0.772 20 K N -2.880 117.527 120.400 0.012 0.000 2.208 20 K HA 0.274 4.689 4.320 0.020 -0.083 0.240 20 K C -1.643 174.966 176.600 0.014 0.000 1.088 20 K CA -2.327 53.969 56.287 0.015 0.000 0.902 20 K CB 2.522 35.029 32.500 0.012 0.000 1.355 20 K HN -0.536 7.668 8.250 0.010 0.051 0.526 21 L N -1.336 119.895 121.223 0.014 0.000 2.360 21 L HA 0.011 4.556 4.340 0.014 -0.197 0.276 21 L C 0.495 177.366 176.870 0.002 0.000 1.121 21 L CA 0.857 55.703 54.840 0.010 0.000 0.845 21 L CB 0.104 42.166 42.059 0.005 0.000 1.143 21 L HN 0.107 8.346 8.230 0.014 0.000 0.452 22 R N 6.158 126.660 120.500 0.003 0.000 2.075 22 R HA 0.043 4.382 4.340 -0.001 0.000 0.220 22 R C -0.836 175.461 176.300 -0.004 0.000 1.118 22 R CA 1.294 57.394 56.100 -0.000 0.000 0.986 22 R CB -0.760 29.541 30.300 0.002 0.000 0.884 22 R HN -0.124 8.149 8.270 0.006 0.000 0.439 23 P HA 0.106 4.522 4.420 -0.008 0.000 0.323 23 P C -0.157 177.133 177.300 -0.016 0.000 1.309 23 P CA -0.689 62.406 63.100 -0.008 0.000 0.739 23 P CB 0.530 32.227 31.700 -0.005 0.000 1.454 24 G N -2.308 106.480 108.800 -0.020 0.000 3.383 24 G HA2 0.017 3.955 3.960 -0.036 0.000 0.251 24 G HA3 0.017 3.958 3.960 -0.032 0.000 0.251 24 G C -0.304 174.569 174.900 -0.044 0.000 1.203 24 G CA -0.435 44.645 45.100 -0.033 0.000 0.852 24 G HN -0.042 8.238 8.290 -0.016 0.000 0.531 25 A N -1.324 121.477 122.820 -0.031 0.000 2.425 25 A HA -0.137 4.164 4.320 -0.032 0.000 0.242 25 A C -0.664 176.879 177.584 -0.069 0.000 1.077 25 A CA -0.201 51.817 52.037 -0.031 0.000 0.781 25 A CB 0.371 19.372 19.000 0.001 0.000 1.020 25 A HN -0.534 7.497 8.150 -0.020 0.107 0.494 26 Q N -0.358 119.374 119.800 -0.114 0.000 2.403 26 Q HA -0.018 4.134 4.340 -0.313 0.000 0.203 26 Q C -0.856 175.111 176.000 -0.055 0.000 0.932 26 Q CA 1.195 56.812 55.803 -0.311 0.000 0.945 26 Q CB 0.741 29.039 28.738 -0.734 0.000 1.045 26 Q HN 0.388 8.614 8.270 -0.073 0.000 0.511 27 c N -3.958 114.712 118.600 0.117 0.000 3.247 27 c HA 0.222 4.919 4.570 0.211 0.000 0.375 27 c C -1.490 172.669 174.090 0.116 0.000 1.102 27 c CA -1.099 55.364 56.329 0.224 0.000 1.227 27 c CB 2.828 45.588 42.510 0.418 0.000 1.586 27 c HN -0.372 7.830 8.230 0.061 0.065 0.544 28 G N 0.782 109.634 108.800 0.087 0.000 2.662 28 G HA2 -0.008 3.980 3.960 0.046 0.000 0.212 28 G HA3 -0.008 3.977 3.960 0.043 0.000 0.212 28 G C -1.616 173.312 174.900 0.048 0.000 1.141 28 G CA 0.444 45.576 45.100 0.053 0.000 0.797 28 G HN 0.528 8.875 8.290 0.094 0.000 0.531 29 E N -3.791 116.441 120.200 0.053 0.000 2.396 29 E HA 0.117 4.487 4.350 0.034 0.000 0.280 29 E C -2.611 174.004 176.600 0.025 0.000 1.065 29 E CA -0.830 55.591 56.400 0.035 0.000 0.831 29 E CB 1.559 31.273 29.700 0.023 0.000 1.272 29 E HN -0.726 7.647 8.360 0.069 0.029 0.443 30 G N -0.970 107.835 108.800 0.008 0.000 2.340 30 G HA2 -0.016 4.025 3.960 -0.020 0.000 0.300 30 G HA3 -0.016 3.948 3.960 -0.035 -0.026 0.300 30 G C -0.456 174.431 174.900 -0.021 0.000 1.488 30 G CA -0.511 44.578 45.100 -0.018 0.000 0.878 30 G HN -0.319 7.977 8.290 0.010 0.000 0.618 31 L N -0.669 120.535 121.223 -0.033 0.000 2.217 31 L HA -0.037 4.295 4.340 -0.013 0.000 0.211 31 L C -0.526 176.327 176.870 -0.028 0.000 1.107 31 L CA 1.120 55.946 54.840 -0.024 0.000 0.783 31 L CB -0.282 41.763 42.059 -0.024 0.000 0.919 31 L HN 0.442 8.646 8.230 -0.043 0.000 0.442 32 c N -3.662 114.907 118.600 -0.052 0.000 2.513 32 c HA 0.143 4.698 4.570 -0.025 0.000 0.281 32 c C -1.795 172.272 174.090 -0.038 0.000 1.501 32 c CA -1.572 54.727 56.329 -0.050 0.000 1.749 32 c CB -2.250 40.211 42.510 -0.081 0.000 2.955 32 c HN 0.733 8.788 8.230 -0.075 0.130 0.532 33 c N 2.292 120.889 118.600 -0.005 0.000 2.251 33 c HA 0.692 5.504 4.570 0.084 -0.192 0.323 33 c C -0.380 173.742 174.090 0.053 0.000 1.241 33 c CA -0.695 55.663 56.329 0.049 0.000 1.601 33 c CB 0.730 43.276 42.510 0.059 0.000 2.251 33 c HN -0.295 7.867 8.230 -0.006 0.064 0.488 34 E N 5.050 125.291 120.200 0.067 0.000 2.014 34 E HA -0.003 4.369 4.350 0.037 0.000 0.275 34 E C -0.487 176.143 176.600 0.050 0.000 0.997 34 E CA -1.080 55.350 56.400 0.049 0.000 0.804 34 E CB -0.488 29.239 29.700 0.045 0.000 1.090 34 E HN 0.266 8.681 8.360 0.092 0.000 0.401 35 Q N 3.257 123.081 119.800 0.040 0.000 2.479 35 Q HA -0.293 4.063 4.340 0.028 0.000 0.282 35 Q C -0.879 175.146 176.000 0.043 0.000 1.279 35 Q CA 0.408 56.231 55.803 0.034 0.000 0.815 35 Q CB -1.383 27.371 28.738 0.027 0.000 1.204 35 Q HN 0.441 8.732 8.270 0.036 0.000 0.444 36 c N -6.529 112.105 118.600 0.057 0.000 4.392 36 c HA -0.387 4.330 4.570 0.083 -0.098 0.280 36 c C -0.412 173.736 174.090 0.096 0.000 1.381 36 c CA 0.203 56.574 56.329 0.070 0.000 1.871 36 c CB -2.329 40.206 42.510 0.042 0.000 1.323 36 c HN 0.322 8.585 8.230 0.055 0.000 0.772 37 K N -2.340 118.129 120.400 0.115 0.000 2.267 37 K HA 0.234 4.605 4.320 0.085 0.000 0.246 37 K C -1.240 175.546 176.600 0.310 0.000 0.954 37 K CA -2.144 54.226 56.287 0.138 0.000 0.824 37 K CB 3.395 35.937 32.500 0.070 0.000 1.167 37 K HN -1.025 7.107 8.250 0.099 0.177 0.431 38 F N 1.015 120.967 119.950 0.004 0.000 2.519 38 F HA 0.055 4.585 4.527 0.005 0.000 0.375 38 F C 1.131 176.934 175.800 0.005 0.000 1.084 38 F CA -1.115 56.888 58.000 0.005 0.000 1.147 38 F CB -1.615 37.388 39.000 0.004 0.000 1.088 38 F HN 0.280 8.726 8.300 0.243 0.000 0.555 39 S N 5.085 120.865 115.700 0.133 0.000 2.687 39 S HA -0.178 4.338 4.470 0.077 0.000 0.248 39 S C -0.554 174.090 174.600 0.072 0.000 1.390 39 S CA 0.451 58.695 58.200 0.074 0.000 0.963 39 S CB 0.862 64.078 63.200 0.027 0.000 0.957 39 S HN 0.495 8.852 8.310 0.078 0.000 0.584 40 R N 0.376 120.904 120.500 0.048 0.000 2.668 40 R HA 0.047 4.422 4.340 0.059 0.000 0.279 40 R C -0.583 175.733 176.300 0.027 0.000 0.976 40 R CA -0.895 55.231 56.100 0.044 0.000 0.978 40 R CB 2.285 32.608 30.300 0.037 0.000 1.133 40 R HN 0.085 8.378 8.270 0.038 0.000 0.484 41 A N -0.077 122.759 122.820 0.026 0.000 2.532 41 A HA -0.103 4.383 4.320 0.012 -0.158 0.248 41 A C 0.967 178.562 177.584 0.018 0.000 1.118 41 A CA 0.593 52.641 52.037 0.019 0.000 0.805 41 A CB 0.516 19.529 19.000 0.021 0.000 1.068 41 A HN 0.110 8.280 8.150 0.033 0.000 0.518 42 G N -1.952 106.859 108.800 0.019 0.000 2.176 42 G HA2 -0.345 3.626 3.960 0.019 0.000 0.252 42 G HA3 -0.345 3.624 3.960 0.016 0.000 0.252 42 G C -1.077 173.831 174.900 0.013 0.000 1.024 42 G CA 0.361 45.471 45.100 0.017 0.000 0.755 42 G HN 0.025 8.328 8.290 0.021 0.000 0.507 43 K N 0.173 120.580 120.400 0.012 0.000 2.316 43 K HA 0.301 4.625 4.320 0.007 0.000 0.267 43 K C -1.176 175.427 176.600 0.006 0.000 1.025 43 K CA -2.881 53.410 56.287 0.007 0.000 0.896 43 K CB 0.972 33.473 32.500 0.002 0.000 1.124 43 K HN -0.928 7.303 8.250 0.012 0.027 0.451 44 I N 7.940 128.513 120.570 0.005 0.000 2.517 44 I HA 0.052 4.474 4.170 0.009 -0.246 0.285 44 I C 0.202 176.321 176.117 0.003 0.000 1.106 44 I CA -0.303 60.999 61.300 0.005 0.000 1.402 44 I CB -0.387 37.612 38.000 -0.001 0.000 1.399 44 I HN 0.557 8.770 8.210 0.004 0.000 0.535 45 c N 5.173 123.777 118.600 0.006 0.000 3.188 45 c HA 0.245 4.814 4.570 -0.002 0.000 0.315 45 c C -0.892 173.201 174.090 0.005 0.000 1.285 45 c CA -1.516 54.814 56.329 0.002 0.000 1.729 45 c CB 1.172 43.681 42.510 -0.003 0.000 2.257 45 c HN 1.103 9.217 8.230 0.013 0.124 0.645 46 R N -0.979 119.527 120.500 0.010 0.000 2.698 46 R HA 0.282 4.626 4.340 0.007 0.000 0.275 46 R C -2.407 173.894 176.300 0.002 0.000 1.001 46 R CA -1.517 54.589 56.100 0.010 0.000 0.896 46 R CB 2.581 32.894 30.300 0.021 0.000 1.218 46 R HN -0.724 7.554 8.270 0.012 0.000 0.462 47 I N 2.478 123.047 120.570 -0.001 0.000 2.433 47 I HA 0.559 4.718 4.170 -0.018 0.000 0.292 47 I C -1.677 174.433 176.117 -0.012 0.000 1.001 47 I CA -4.245 57.049 61.300 -0.011 0.000 1.119 47 I CB 3.077 41.071 38.000 -0.010 0.000 1.289 47 I HN 0.243 8.454 8.210 0.001 0.000 0.438 48 P HA 0.186 4.598 4.420 -0.012 0.000 0.281 48 P C -1.844 175.442 177.300 -0.024 0.000 1.249 48 P CA -0.739 62.345 63.100 -0.026 0.000 0.810 48 P CB 0.737 32.406 31.700 -0.051 0.000 1.008 49 R N 1.284 121.773 120.500 -0.019 0.000 2.412 49 R HA 0.069 4.397 4.340 -0.020 0.000 0.304 49 R C 0.341 176.629 176.300 -0.020 0.000 1.066 49 R CA -0.036 56.053 56.100 -0.017 0.000 0.923 49 R CB 0.488 30.782 30.300 -0.009 0.000 1.156 49 R HN 0.184 8.445 8.270 -0.014 0.000 0.513 50 G N 7.920 116.704 108.800 -0.027 0.000 2.882 50 G HA2 -0.180 3.765 3.960 -0.024 0.000 0.198 50 G HA3 -0.180 3.765 3.960 -0.026 0.000 0.198 50 G C -1.145 173.730 174.900 -0.041 0.000 1.977 50 G CA -0.053 45.030 45.100 -0.029 0.000 1.541 50 G HN 0.504 8.777 8.290 -0.028 0.000 0.567 51 E N -0.740 119.426 120.200 -0.056 0.000 2.952 51 E HA 0.143 4.450 4.350 -0.071 0.000 0.347 51 E C -1.408 175.123 176.600 -0.115 0.000 1.103 51 E CA -0.294 56.059 56.400 -0.077 0.000 0.910 51 E CB 0.618 30.274 29.700 -0.073 0.000 1.428 51 E HN 0.006 8.333 8.360 -0.054 0.000 0.389 52 M N 1.229 120.763 119.600 -0.111 0.000 2.575 52 M HA 0.410 4.770 4.480 -0.200 0.000 0.284 52 M C -2.867 173.340 176.300 -0.154 0.000 1.253 52 M CA -2.347 52.867 55.300 -0.143 0.000 0.861 52 M CB 2.259 34.806 32.600 -0.089 0.000 1.733 52 M HN -0.381 7.856 8.290 -0.088 0.000 0.462 53 P HA 0.193 4.458 4.420 -0.257 0.000 0.277 53 P C -1.397 175.752 177.300 -0.252 0.000 1.240 53 P CA -0.626 62.280 63.100 -0.324 0.000 0.798 53 P CB 0.251 31.549 31.700 -0.669 0.000 0.979 54 D N -0.891 119.385 120.400 -0.206 0.000 2.398 54 D HA -0.091 4.505 4.640 -0.074 0.000 0.247 54 D C -0.576 175.683 176.300 -0.069 0.000 1.227 54 D CA 0.357 54.294 54.000 -0.105 0.000 0.980 54 D CB 1.267 42.026 40.800 -0.068 0.000 1.106 54 D HN -0.077 8.165 8.370 -0.213 0.000 0.493 55 D N 0.498 120.900 120.400 0.004 0.000 2.441 55 D HA 0.255 4.985 4.640 0.150 0.000 0.231 55 D C -2.060 174.273 176.300 0.055 0.000 1.073 55 D CA -1.106 52.937 54.000 0.073 0.000 0.850 55 D CB 1.486 42.327 40.800 0.067 0.000 1.062 55 D HN -0.183 8.184 8.370 -0.004 0.000 0.524 56 R N 5.326 125.873 120.500 0.079 0.000 2.229 56 R HA 0.441 4.915 4.340 0.028 -0.117 0.332 56 R C -0.227 176.096 176.300 0.038 0.000 0.989 56 R CA -0.824 55.305 56.100 0.048 0.000 0.842 56 R CB 0.666 30.997 30.300 0.052 0.000 1.119 56 R HN 0.077 8.427 8.270 0.134 0.000 0.456 57 c N 5.367 123.974 118.600 0.012 0.000 2.689 57 c HA 0.050 4.610 4.570 -0.018 0.000 0.409 57 c C 1.574 175.660 174.090 -0.007 0.000 1.293 57 c CA -0.107 56.214 56.329 -0.013 0.000 2.136 57 c CB 0.449 42.936 42.510 -0.038 0.000 2.719 57 c HN 0.956 9.058 8.230 0.008 0.133 0.644 58 T N -0.920 113.622 114.554 -0.020 0.000 3.252 58 T HA -0.112 4.243 4.350 0.008 0.000 0.250 58 T C 1.271 175.972 174.700 0.002 0.000 1.123 58 T CA 1.413 63.510 62.100 -0.005 0.000 1.006 58 T CB -0.348 68.514 68.868 -0.010 0.000 0.992 58 T HN 0.458 8.674 8.240 -0.040 0.000 0.547 59 G N 1.689 110.484 108.800 -0.008 0.000 3.444 59 G HA2 -0.465 3.605 3.960 0.020 0.000 0.222 59 G HA3 -0.465 3.565 3.960 0.041 -0.045 0.222 59 G C 0.207 175.132 174.900 0.041 0.000 1.358 59 G CA 1.314 46.427 45.100 0.022 0.000 0.880 59 G HN 0.251 8.421 8.290 -0.026 0.104 0.555 60 Q N 1.786 121.621 119.800 0.058 0.000 2.482 60 Q HA -0.130 4.468 4.340 0.430 0.000 0.209 60 Q C -0.626 175.281 176.000 -0.155 0.000 0.961 60 Q CA 0.734 56.639 55.803 0.169 0.000 0.945 60 Q CB 0.658 29.495 28.738 0.165 0.000 1.012 60 Q HN -0.172 8.040 8.270 0.042 0.082 0.515 61 S N -0.386 115.148 115.700 -0.276 0.000 2.422 61 S HA 0.116 4.303 4.470 -0.472 0.000 0.308 61 S C -1.018 173.231 174.600 -0.584 0.000 1.097 61 S CA -0.843 57.108 58.200 -0.415 0.000 1.099 61 S CB 0.903 63.986 63.200 -0.195 0.000 0.976 61 S HN -0.649 7.567 8.310 -0.153 0.002 0.471 62 A N 4.782 127.062 122.820 -0.899 0.000 1.840 62 A HA -0.175 3.985 4.320 -0.521 -0.153 0.214 62 A C -0.945 176.482 177.584 -0.263 0.000 1.198 62 A CA 2.203 53.879 52.037 -0.603 0.000 0.608 62 A CB 0.664 19.353 19.000 -0.519 0.000 0.839 62 A HN 0.393 7.899 8.150 -1.073 0.000 0.443 63 D N -3.093 117.183 120.400 -0.207 0.000 2.383 63 D HA -0.006 4.678 4.640 -0.083 -0.094 0.248 63 D C -1.026 175.216 176.300 -0.097 0.000 1.170 63 D CA 0.086 54.020 54.000 -0.109 0.000 0.977 63 D CB 1.109 41.864 40.800 -0.076 0.000 1.120 63 D HN -0.251 7.973 8.370 -0.242 0.000 0.481 64 c N 1.556 120.121 118.600 -0.057 0.000 2.303 64 c HA 0.354 4.895 4.570 -0.048 0.000 0.326 64 c C -1.465 172.611 174.090 -0.024 0.000 1.285 64 c CA -3.581 52.726 56.329 -0.038 0.000 1.675 64 c CB 0.150 42.649 42.510 -0.018 0.000 2.289 64 c HN 0.234 8.437 8.230 -0.045 0.000 0.512 65 P HA 0.247 4.654 4.420 -0.022 0.000 0.329 65 P C -1.656 175.649 177.300 0.008 0.000 1.319 65 P CA -0.428 62.661 63.100 -0.018 0.000 0.742 65 P CB 1.136 32.815 31.700 -0.034 0.000 1.564 66 R N -4.869 115.634 120.500 0.006 0.000 2.923 66 R HA 0.223 4.606 4.340 0.072 0.000 0.252 66 R C -1.056 175.288 176.300 0.074 0.000 1.130 66 R CA -0.929 55.198 56.100 0.046 0.000 1.043 66 R CB 1.284 31.598 30.300 0.022 0.000 1.205 66 R HN -0.117 8.142 8.270 -0.018 0.000 0.495 67 Y N 0.747 121.058 120.300 0.019 0.000 3.183 67 Y HA 0.046 4.608 4.550 0.021 0.000 0.200 67 Y C 0.161 176.100 175.900 0.065 0.000 0.912 67 Y CA 0.798 58.920 58.100 0.037 0.000 1.642 67 Y CB 0.195 38.683 38.460 0.045 0.000 1.447 67 Y HN -0.042 8.369 8.280 0.219 0.000 0.421 68 H N 0.000 119.284 119.070 0.357 0.000 0.000 68 H HA 0.000 4.706 4.556 0.250 0.000 0.000 68 H CA 0.000 56.171 56.048 0.205 0.000 0.000 68 H CB 0.000 29.830 29.762 0.113 0.000 0.000 68 H HN 0.000 8.573 8.280 0.489 0.000 0.000