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 1q7j_15_A DATA FIRST_RESID 1 DATA SEQUENCE GKEcDcSSPE NPccDAATcK LRPGAQcGEG LccEQcKFSR AGKIcRIAKG DATA SEQUENCE DWNDDRcTGQ 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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 K N 3.231 123.635 120.400 0.007 0.000 2.201 2 K HA 0.180 4.505 4.320 0.007 0.000 0.278 2 K C -0.670 175.936 176.600 0.009 0.000 1.027 2 K CA 0.038 56.329 56.287 0.008 0.000 0.909 2 K CB 0.521 33.026 32.500 0.009 0.000 1.062 2 K HN -0.030 8.224 8.250 0.007 0.000 0.465 3 E N 1.180 121.385 120.200 0.009 0.000 3.918 3 E HA 0.130 4.487 4.350 0.011 0.000 0.183 3 E C -1.559 175.047 176.600 0.010 0.000 1.021 3 E CA 0.139 56.545 56.400 0.010 0.000 1.431 3 E CB 1.044 30.749 29.700 0.007 0.000 1.140 3 E HN 0.231 8.596 8.360 0.008 0.000 0.435 4 c N -0.053 118.554 118.600 0.012 0.000 3.188 4 c HA 0.228 4.872 4.570 0.011 -0.067 0.230 4 c C 0.378 174.478 174.090 0.017 0.000 1.239 4 c CA -1.317 55.019 56.329 0.012 0.000 1.494 4 c CB -0.499 42.017 42.510 0.010 0.000 1.798 4 c HN -0.093 8.145 8.230 0.013 0.000 0.458 5 D N 3.988 124.400 120.400 0.020 0.000 2.191 5 D HA -0.241 4.420 4.640 0.035 0.000 0.190 5 D C 0.240 176.557 176.300 0.029 0.000 1.007 5 D CA 2.624 56.642 54.000 0.030 0.000 0.865 5 D CB 0.417 41.236 40.800 0.031 0.000 0.929 5 D HN 0.557 8.938 8.370 0.018 0.000 0.447 6 c N -6.082 112.532 118.600 0.022 0.000 2.505 6 c HA 0.314 4.898 4.570 0.024 0.000 0.358 6 c C -0.495 173.604 174.090 0.014 0.000 1.226 6 c CA -2.206 54.135 56.329 0.020 0.000 1.900 6 c CB 1.992 44.513 42.510 0.019 0.000 2.306 6 c HN -0.673 7.566 8.230 0.019 0.002 0.512 7 S N -1.872 113.835 115.700 0.013 0.000 2.593 7 S HA 0.121 4.596 4.470 0.009 0.000 0.236 7 S C -0.640 173.964 174.600 0.008 0.000 0.991 7 S CA 0.415 58.620 58.200 0.009 0.000 0.963 7 S CB 0.162 63.367 63.200 0.008 0.000 0.865 7 S HN 0.264 8.680 8.310 0.014 -0.098 0.488 8 S N 2.103 117.808 115.700 0.008 0.000 2.519 8 S HA 0.439 4.913 4.470 0.006 0.000 0.309 8 S C -1.274 173.330 174.600 0.006 0.000 1.100 8 S CA -3.352 54.852 58.200 0.007 0.000 1.059 8 S CB 1.242 64.447 63.200 0.007 0.000 1.008 8 S HN -0.660 7.589 8.310 0.010 0.067 0.478 9 P HA 0.104 4.527 4.420 0.004 0.000 0.245 9 P C -1.314 175.988 177.300 0.004 0.000 1.212 9 P CA 0.772 63.875 63.100 0.004 0.000 0.774 9 P CB 0.525 32.227 31.700 0.003 0.000 0.999 10 E N -3.269 116.933 120.200 0.004 0.000 2.541 10 E HA 0.072 4.424 4.350 0.003 0.000 0.219 10 E C -0.673 175.930 176.600 0.004 0.000 0.922 10 E CA -0.877 55.525 56.400 0.004 0.000 1.095 10 E CB 0.527 30.229 29.700 0.003 0.000 1.112 10 E HN -0.273 7.993 8.360 0.005 0.097 0.516 11 N N 2.667 121.371 118.700 0.006 0.000 2.454 11 N HA 0.040 4.784 4.740 0.007 0.000 0.260 11 N C -1.431 174.082 175.510 0.006 0.000 1.218 11 N CA -0.760 52.294 53.050 0.007 0.000 0.904 11 N CB 0.211 38.704 38.487 0.010 0.000 1.065 11 N HN -0.741 7.534 8.380 0.006 0.109 0.462 12 P HA 0.189 4.610 4.420 0.001 0.000 0.235 12 P C -1.773 175.529 177.300 0.002 0.000 1.725 12 P CA -0.086 63.016 63.100 0.003 0.000 0.894 12 P CB -1.547 30.154 31.700 0.002 0.000 1.704 13 c N -1.971 116.632 118.600 0.004 0.000 3.722 13 c HA 0.295 4.863 4.570 -0.002 0.000 0.279 13 c C -1.990 172.103 174.090 0.004 0.000 1.819 13 c CA -0.577 55.754 56.329 0.003 0.000 1.744 13 c CB 0.959 43.476 42.510 0.011 0.000 3.247 13 c HN -0.115 8.007 8.230 0.006 0.111 0.549 14 c N -1.036 117.566 118.600 0.004 0.000 2.832 14 c HA 0.379 5.005 4.570 0.002 -0.055 0.383 14 c C -1.232 172.859 174.090 0.002 0.000 1.046 14 c CA -2.713 53.618 56.329 0.004 0.000 1.242 14 c CB 1.511 44.026 42.510 0.010 0.000 1.693 14 c HN -0.681 7.550 8.230 0.003 0.000 0.497 15 D N 5.274 125.674 120.400 -0.000 0.000 2.520 15 D HA -0.128 4.511 4.640 -0.001 0.000 0.243 15 D C 0.930 177.231 176.300 0.001 0.000 1.160 15 D CA 1.015 55.014 54.000 -0.001 0.000 0.877 15 D CB 1.831 42.630 40.800 -0.002 0.000 1.150 15 D HN -0.106 8.147 8.370 -0.001 0.116 0.494 16 A N 6.430 129.251 122.820 0.001 0.000 2.067 16 A HA -0.236 4.085 4.320 0.003 0.000 0.219 16 A C 1.153 178.738 177.584 0.002 0.000 1.158 16 A CA 2.353 54.391 52.037 0.002 0.000 0.661 16 A CB -0.263 18.738 19.000 0.002 0.000 0.801 16 A HN 0.489 8.639 8.150 0.000 0.000 0.452 17 A N -1.469 121.352 122.820 0.001 0.000 1.972 17 A HA -0.179 4.142 4.320 0.001 0.000 0.219 17 A C 0.808 178.393 177.584 0.001 0.000 1.169 17 A CA 2.522 54.559 52.037 0.001 0.000 0.635 17 A CB -0.045 18.955 19.000 -0.000 0.000 0.810 17 A HN -0.363 7.987 8.150 0.000 -0.199 0.446 18 T N -2.990 111.565 114.554 0.002 0.000 3.460 18 T HA 0.232 4.583 4.350 0.003 0.000 0.304 18 T C -0.396 174.307 174.700 0.004 0.000 0.991 18 T CA -0.787 61.315 62.100 0.003 0.000 0.975 18 T CB -0.151 68.719 68.868 0.002 0.000 1.196 18 T HN -0.549 7.670 8.240 0.002 0.022 0.490 19 c N -1.658 116.945 118.600 0.004 0.000 4.021 19 c HA -0.443 4.159 4.570 0.006 -0.028 0.295 19 c C -0.842 173.253 174.090 0.008 0.000 1.501 19 c CA -0.061 56.271 56.329 0.006 0.000 2.062 19 c CB -3.419 39.095 42.510 0.007 0.000 1.289 19 c HN -0.371 7.739 8.230 0.004 0.121 0.755 20 K N -2.499 117.905 120.400 0.007 0.000 2.210 20 K HA 0.398 4.833 4.320 0.013 -0.107 0.236 20 K C -0.377 176.227 176.600 0.007 0.000 1.016 20 K CA -1.790 54.503 56.287 0.009 0.000 0.913 20 K CB 2.749 35.252 32.500 0.007 0.000 1.141 20 K HN -0.725 7.477 8.250 0.005 0.051 0.462 21 L N -2.902 118.325 121.223 0.008 0.000 2.444 21 L HA 0.032 4.611 4.340 0.006 -0.235 0.251 21 L C 0.985 177.851 176.870 -0.007 0.000 1.247 21 L CA 0.711 55.552 54.840 0.001 0.000 0.825 21 L CB 0.721 42.777 42.059 -0.004 0.000 1.129 21 L HN -0.045 8.315 8.230 0.012 -0.123 0.527 22 R N -1.447 119.045 120.500 -0.014 0.000 2.589 22 R HA 0.422 4.754 4.340 -0.014 0.000 0.293 22 R C -2.023 174.260 176.300 -0.028 0.000 0.963 22 R CA -3.098 52.992 56.100 -0.017 0.000 0.905 22 R CB -0.447 29.845 30.300 -0.014 0.000 1.144 22 R HN -0.301 7.960 8.270 -0.016 0.000 0.459 23 P HA -0.073 4.323 4.420 -0.041 0.000 0.258 23 P C -1.324 175.954 177.300 -0.037 0.000 1.563 23 P CA 0.513 63.593 63.100 -0.033 0.000 1.241 23 P CB -1.442 30.243 31.700 -0.025 0.000 1.811 24 G N 2.825 111.596 108.800 -0.049 0.000 4.371 24 G HA2 -0.072 3.860 3.960 -0.047 0.000 0.160 24 G HA3 -0.072 3.866 3.960 -0.037 0.000 0.160 24 G C -1.479 173.380 174.900 -0.068 0.000 1.271 24 G CA 1.034 46.105 45.100 -0.049 0.000 0.982 24 G HN 0.176 8.413 8.290 -0.060 0.017 0.318 25 A N 0.112 122.892 122.820 -0.066 0.000 2.260 25 A HA 0.193 4.507 4.320 -0.082 -0.043 0.278 25 A C -1.538 175.950 177.584 -0.159 0.000 1.269 25 A CA -0.518 51.468 52.037 -0.085 0.000 0.824 25 A CB 1.397 20.370 19.000 -0.045 0.000 1.238 25 A HN -0.247 7.873 8.150 -0.050 0.000 0.507 26 Q N -2.995 116.670 119.800 -0.225 0.000 2.164 26 Q HA 0.155 4.225 4.340 -0.449 0.000 0.226 26 Q C -1.258 174.592 176.000 -0.251 0.000 0.813 26 Q CA -0.039 55.455 55.803 -0.516 0.000 0.978 26 Q CB 1.651 29.701 28.738 -1.147 0.000 1.149 26 Q HN 0.164 8.348 8.270 -0.144 0.000 0.489 27 c N -3.344 115.263 118.600 0.011 0.000 3.289 27 c HA 0.244 4.908 4.570 0.156 0.000 0.354 27 c C -1.486 172.659 174.090 0.093 0.000 1.201 27 c CA -1.094 55.337 56.329 0.171 0.000 1.199 27 c CB 2.845 45.609 42.510 0.423 0.000 1.511 27 c HN -0.843 7.372 8.230 -0.024 0.000 0.506 28 G N -0.108 108.737 108.800 0.076 0.000 2.833 28 G HA2 0.152 4.135 3.960 0.038 0.000 0.210 28 G HA3 0.152 4.133 3.960 0.036 0.000 0.210 28 G C -1.106 173.822 174.900 0.046 0.000 1.139 28 G CA 0.149 45.277 45.100 0.047 0.000 0.771 28 G HN 0.633 8.975 8.290 0.086 0.000 0.535 29 E N -2.662 117.571 120.200 0.055 0.000 2.649 29 E HA 0.135 4.507 4.350 0.037 0.000 0.308 29 E C -2.269 174.351 176.600 0.034 0.000 1.017 29 E CA -0.513 55.910 56.400 0.038 0.000 0.848 29 E CB 1.501 31.216 29.700 0.025 0.000 1.240 29 E HN -0.776 7.627 8.360 0.072 0.000 0.421 30 G N 0.639 109.451 108.800 0.020 0.000 2.495 30 G HA2 0.105 4.061 3.960 -0.006 0.000 0.294 30 G HA3 0.105 4.057 3.960 -0.013 0.000 0.294 30 G C -0.685 174.207 174.900 -0.014 0.000 1.397 30 G CA -0.403 44.694 45.100 -0.004 0.000 0.790 30 G HN 0.010 8.313 8.290 0.021 0.000 0.486 31 L N -1.120 120.084 121.223 -0.031 0.000 2.291 31 L HA 0.001 4.330 4.340 -0.019 0.000 0.214 31 L C -0.731 176.120 176.870 -0.032 0.000 1.120 31 L CA 1.330 56.152 54.840 -0.029 0.000 0.799 31 L CB 0.040 42.079 42.059 -0.034 0.000 0.925 31 L HN 0.184 8.389 8.230 -0.042 0.000 0.446 32 c N -2.345 116.226 118.600 -0.048 0.000 3.465 32 c HA 0.162 4.719 4.570 -0.023 0.000 0.193 32 c C -1.955 172.122 174.090 -0.020 0.000 1.515 32 c CA -0.944 55.359 56.329 -0.043 0.000 1.340 32 c CB -1.604 40.860 42.510 -0.077 0.000 1.928 32 c HN -0.332 7.821 8.230 -0.063 0.039 0.510 33 c N 2.305 120.917 118.600 0.019 0.000 2.362 33 c HA 0.379 5.124 4.570 0.130 -0.097 0.309 33 c C -0.065 174.066 174.090 0.068 0.000 1.110 33 c CA -0.280 56.096 56.329 0.079 0.000 1.485 33 c CB -0.563 42.001 42.510 0.090 0.000 1.949 33 c HN 0.571 8.808 8.230 0.012 0.000 0.419 34 E N 4.663 124.907 120.200 0.074 0.000 3.271 34 E HA -0.188 4.185 4.350 0.038 0.000 0.332 34 E C 0.264 176.892 176.600 0.046 0.000 1.505 34 E CA 0.500 56.930 56.400 0.051 0.000 1.676 34 E CB 1.396 31.126 29.700 0.050 0.000 1.053 34 E HN -0.003 8.500 8.360 0.096 -0.086 0.687 35 Q N -0.024 119.796 119.800 0.033 0.000 2.364 35 Q HA -0.266 4.088 4.340 0.024 0.000 0.263 35 Q C -0.817 175.199 176.000 0.026 0.000 1.276 35 Q CA 1.608 57.426 55.803 0.025 0.000 0.923 35 Q CB -1.866 26.882 28.738 0.017 0.000 1.477 35 Q HN 0.283 8.570 8.270 0.029 0.000 0.484 36 c N 3.005 121.625 118.600 0.034 0.000 4.028 36 c HA -0.330 4.445 4.570 0.044 -0.179 0.300 36 c C -0.822 173.283 174.090 0.024 0.000 1.399 36 c CA 0.677 57.024 56.329 0.030 0.000 2.051 36 c CB -2.638 39.878 42.510 0.009 0.000 1.318 36 c HN 0.168 8.419 8.230 0.038 0.002 0.696 37 K N -1.523 118.917 120.400 0.066 0.000 2.570 37 K HA 0.098 4.405 4.320 -0.021 0.000 0.256 37 K C -2.019 174.708 176.600 0.212 0.000 0.939 37 K CA -0.932 55.392 56.287 0.061 0.000 0.833 37 K CB 3.784 36.302 32.500 0.030 0.000 1.318 37 K HN -0.819 7.486 8.250 0.092 0.000 0.433 38 F N 2.433 122.382 119.950 -0.002 0.000 2.514 38 F HA -0.110 4.415 4.527 -0.003 0.000 0.399 38 F C 1.044 176.842 175.800 -0.003 0.000 1.011 38 F CA -0.851 57.147 58.000 -0.003 0.000 1.109 38 F CB -1.326 37.672 39.000 -0.004 0.000 0.980 38 F HN 0.382 8.721 8.300 0.065 0.000 0.538 39 S N 4.361 120.151 115.700 0.150 0.000 2.731 39 S HA -0.213 4.302 4.470 0.075 0.000 0.249 39 S C -0.472 174.166 174.600 0.065 0.000 1.390 39 S CA 1.609 59.854 58.200 0.075 0.000 0.964 39 S CB 0.911 64.128 63.200 0.028 0.000 0.965 39 S HN -0.120 8.261 8.310 0.119 0.000 0.579 40 R N 0.151 120.673 120.500 0.037 0.000 2.486 40 R HA 0.041 4.407 4.340 0.043 0.000 0.286 40 R C -0.580 175.724 176.300 0.007 0.000 0.999 40 R CA -0.855 55.262 56.100 0.029 0.000 0.993 40 R CB 1.920 32.234 30.300 0.024 0.000 1.084 40 R HN 0.261 8.548 8.270 0.029 0.000 0.487 41 A N 1.009 123.830 122.820 0.002 0.000 2.377 41 A HA -0.087 4.396 4.320 -0.027 -0.179 0.274 41 A C 0.420 177.996 177.584 -0.014 0.000 1.178 41 A CA 0.870 52.898 52.037 -0.014 0.000 0.836 41 A CB 0.471 19.464 19.000 -0.013 0.000 1.111 41 A HN 0.099 8.256 8.150 0.012 0.000 0.517 42 G N -2.759 106.028 108.800 -0.021 0.000 2.225 42 G HA2 -0.402 3.545 3.960 -0.022 0.000 0.267 42 G HA3 -0.402 3.551 3.960 -0.010 0.000 0.267 42 G C -1.349 173.541 174.900 -0.016 0.000 1.024 42 G CA 0.578 45.667 45.100 -0.017 0.000 0.784 42 G HN -0.026 8.247 8.290 -0.028 0.000 0.507 43 K N -0.657 119.729 120.400 -0.023 0.000 2.235 43 K HA 0.219 4.532 4.320 -0.011 0.000 0.266 43 K C -1.214 175.370 176.600 -0.027 0.000 0.980 43 K CA -1.787 54.488 56.287 -0.020 0.000 0.849 43 K CB 1.530 34.018 32.500 -0.020 0.000 1.098 43 K HN -1.009 7.255 8.250 -0.030 -0.033 0.445 44 I N 7.484 128.042 120.570 -0.020 0.000 2.406 44 I HA 0.073 4.507 4.170 -0.036 -0.286 0.293 44 I C 0.280 176.383 176.117 -0.024 0.000 1.101 44 I CA -1.527 59.758 61.300 -0.025 0.000 1.334 44 I CB -0.152 37.839 38.000 -0.015 0.000 1.421 44 I HN 0.396 8.599 8.210 -0.011 0.000 0.513 45 c N 6.341 124.924 118.600 -0.029 0.000 2.562 45 c HA 0.076 4.631 4.570 -0.024 0.000 0.266 45 c C -0.645 173.433 174.090 -0.020 0.000 1.382 45 c CA -1.463 54.851 56.329 -0.025 0.000 1.742 45 c CB -1.070 41.423 42.510 -0.029 0.000 1.812 45 c HN 0.087 8.296 8.230 -0.035 0.000 0.559 46 R N -2.166 118.320 120.500 -0.023 0.000 2.739 46 R HA 0.104 4.424 4.340 -0.034 0.000 0.266 46 R C -2.829 173.432 176.300 -0.066 0.000 1.044 46 R CA -0.353 55.725 56.100 -0.037 0.000 0.885 46 R CB 3.928 34.205 30.300 -0.039 0.000 1.260 46 R HN -0.899 7.289 8.270 -0.027 0.065 0.477 47 I N 2.091 122.618 120.570 -0.070 0.000 2.291 47 I HA 0.258 4.363 4.170 -0.108 0.000 0.290 47 I C -1.091 174.919 176.117 -0.178 0.000 1.050 47 I CA -2.204 59.046 61.300 -0.083 0.000 1.245 47 I CB 1.442 39.451 38.000 0.016 0.000 1.405 47 I HN 0.203 8.382 8.210 -0.052 0.000 0.478 48 A N 8.105 130.609 122.820 -0.527 0.000 2.377 48 A HA -0.140 3.857 4.320 -0.538 0.000 0.274 48 A C -0.325 177.302 177.584 0.072 0.000 1.178 48 A CA 0.681 52.227 52.037 -0.818 0.000 0.836 48 A CB 0.429 17.859 19.000 -2.617 0.000 1.111 48 A HN 0.132 7.897 8.150 -0.642 0.000 0.517 49 K N -0.328 120.441 120.400 0.616 0.000 1.995 49 K HA -0.160 4.402 4.320 0.402 0.000 0.217 49 K C 0.508 177.596 176.600 0.814 0.000 1.030 49 K CA 0.863 57.589 56.287 0.730 0.000 0.971 49 K CB 0.335 33.181 32.500 0.577 0.000 0.775 49 K HN 0.285 8.839 8.250 0.508 0.000 0.446 50 G N -1.018 107.998 108.800 0.359 0.000 2.618 50 G HA2 0.053 3.650 3.960 -0.605 0.000 0.280 50 G HA3 0.053 3.864 3.960 -0.249 0.000 0.280 50 G C -1.794 172.309 174.900 -1.328 0.000 1.458 50 G CA 0.063 44.838 45.100 -0.542 0.000 1.224 50 G HN -0.479 8.177 8.290 0.610 0.000 0.576 51 D N 3.080 122.253 120.400 -2.046 0.000 4.280 51 D HA -0.245 3.900 4.640 -0.825 0.000 0.225 51 D C -1.290 174.396 176.300 -1.022 0.000 1.273 51 D CA 0.767 54.054 54.000 -1.188 0.000 0.948 51 D CB -0.262 40.204 40.800 -0.557 0.000 0.545 51 D HN 0.040 6.973 8.370 -2.394 0.000 0.247 52 W N 0.031 121.342 121.300 0.017 0.000 2.860 52 W HA -0.011 4.636 4.660 -0.022 0.000 0.431 52 W C -1.913 174.586 176.519 -0.034 0.000 0.747 52 W CA -0.816 56.519 57.345 -0.017 0.000 1.096 52 W CB -0.410 29.022 29.460 -0.046 0.000 1.425 52 W HN -0.465 7.679 8.180 -0.060 0.000 0.590 53 N N 3.157 122.039 118.700 0.303 0.000 2.437 53 N HA 0.108 4.934 4.740 0.143 0.000 0.259 53 N C -1.303 174.123 175.510 -0.141 0.000 0.983 53 N CA -0.125 52.962 53.050 0.062 0.000 0.937 53 N CB 0.877 39.318 38.487 -0.078 0.000 1.122 53 N HN -0.071 8.432 8.380 0.206 0.000 0.499 54 D N 2.773 123.121 120.400 -0.086 0.000 2.419 54 D HA -0.184 4.194 4.640 -0.436 0.000 0.236 54 D C -0.737 175.439 176.300 -0.208 0.000 1.165 54 D CA 1.250 55.120 54.000 -0.217 0.000 0.882 54 D CB 0.963 41.718 40.800 -0.075 0.000 1.201 54 D HN 0.126 8.534 8.370 0.064 0.000 0.443 55 D N 2.225 122.533 120.400 -0.154 0.000 2.339 55 D HA 0.014 4.492 4.640 -0.270 0.000 0.256 55 D C -1.074 175.171 176.300 -0.093 0.000 1.214 55 D CA 0.337 54.260 54.000 -0.128 0.000 0.877 55 D CB 0.908 41.756 40.800 0.079 0.000 1.111 55 D HN -0.065 8.233 8.370 -0.121 0.000 0.478 56 R N 3.747 124.182 120.500 -0.108 0.000 2.758 56 R HA 0.721 5.171 4.340 -0.058 -0.144 0.265 56 R C -0.762 175.494 176.300 -0.073 0.000 1.016 56 R CA -0.942 55.113 56.100 -0.075 0.000 1.040 56 R CB 3.605 33.863 30.300 -0.070 0.000 1.152 56 R HN -0.236 7.946 8.270 -0.147 0.000 0.503 57 c N -0.167 118.396 118.600 -0.063 0.000 2.486 57 c HA 0.316 4.836 4.570 -0.084 0.000 0.348 57 c C -1.432 172.618 174.090 -0.066 0.000 1.203 57 c CA -1.232 55.053 56.329 -0.074 0.000 1.911 57 c CB 3.094 45.557 42.510 -0.079 0.000 2.340 57 c HN 0.332 8.542 8.230 -0.052 -0.011 0.511 58 T N -1.753 112.755 114.554 -0.077 0.000 2.865 58 T HA 0.082 4.407 4.350 -0.041 0.000 0.302 58 T C 1.229 175.909 174.700 -0.035 0.000 1.078 58 T CA -0.185 61.883 62.100 -0.052 0.000 0.942 58 T CB 1.432 70.268 68.868 -0.054 0.000 1.387 58 T HN 0.235 8.414 8.240 -0.101 0.000 0.557 59 G N -2.270 106.527 108.800 -0.004 0.000 3.371 59 G HA2 0.070 4.122 3.960 0.032 0.000 0.248 59 G HA3 0.070 4.052 3.960 0.036 0.000 0.248 59 G C -0.806 174.149 174.900 0.091 0.000 1.161 59 G CA 0.473 45.594 45.100 0.034 0.000 0.796 59 G HN 0.288 8.576 8.290 -0.003 0.000 0.539 60 Q N -3.583 116.256 119.800 0.064 0.000 1.932 60 Q HA 0.078 4.744 4.340 0.543 0.000 0.191 60 Q C -1.392 174.517 176.000 -0.151 0.000 0.777 60 Q CA -0.414 55.528 55.803 0.232 0.000 0.953 60 Q CB 1.674 30.534 28.738 0.204 0.000 1.231 60 Q HN -0.217 7.955 8.270 -0.017 0.088 0.418 61 S N 1.024 116.474 115.700 -0.417 0.000 2.532 61 S HA 0.273 4.297 4.470 -0.742 0.000 0.301 61 S C -0.772 173.339 174.600 -0.814 0.000 1.083 61 S CA -1.523 56.299 58.200 -0.631 0.000 1.025 61 S CB 1.962 64.992 63.200 -0.285 0.000 1.056 61 S HN -0.763 7.399 8.310 -0.246 0.000 0.494 62 A N 3.213 125.533 122.820 -0.834 0.000 1.963 62 A HA 0.237 4.486 4.320 -0.425 -0.184 0.211 62 A C -0.709 176.738 177.584 -0.229 0.000 1.380 62 A CA 0.445 52.188 52.037 -0.489 0.000 0.690 62 A CB 1.100 19.896 19.000 -0.339 0.000 1.060 62 A HN 0.434 8.127 8.150 -0.762 0.000 0.498 63 D N -3.575 116.718 120.400 -0.178 0.000 2.278 63 D HA -0.142 4.455 4.640 -0.072 0.000 0.240 63 D C -1.787 174.456 176.300 -0.094 0.000 1.347 63 D CA 1.690 55.631 54.000 -0.098 0.000 0.945 63 D CB 0.622 41.380 40.800 -0.069 0.000 1.175 63 D HN -0.301 7.949 8.370 -0.200 0.000 0.519 64 c N -0.853 117.712 118.600 -0.057 0.000 2.686 64 c HA 0.232 4.766 4.570 -0.060 0.000 0.318 64 c C -1.933 172.149 174.090 -0.013 0.000 1.160 64 c CA -3.697 52.606 56.329 -0.042 0.000 1.396 64 c CB 1.929 44.421 42.510 -0.029 0.000 1.924 64 c HN -0.044 8.160 8.230 -0.044 0.000 0.471 65 P HA 0.106 4.536 4.420 0.016 0.000 0.279 65 P C -0.925 176.442 177.300 0.112 0.000 1.318 65 P CA -0.383 62.730 63.100 0.022 0.000 0.819 65 P CB 0.174 31.867 31.700 -0.012 0.000 0.927 66 R N 3.878 124.444 120.500 0.111 0.000 2.896 66 R HA -0.158 4.298 4.340 0.193 0.000 0.283 66 R C -0.301 176.189 176.300 0.316 0.000 1.201 66 R CA 0.437 56.630 56.100 0.155 0.000 1.178 66 R CB 0.203 30.510 30.300 0.011 0.000 1.152 66 R HN 0.052 8.356 8.270 0.057 0.000 0.590 67 Y N -8.849 111.444 120.300 -0.012 0.000 2.670 67 Y HA 0.068 4.633 4.550 0.024 0.000 0.293 67 Y C -1.320 174.658 175.900 0.130 0.000 0.971 67 Y CA 0.006 58.120 58.100 0.024 0.000 1.033 67 Y CB 0.012 38.455 38.460 -0.029 0.000 1.393 67 Y HN 0.362 8.476 8.280 -0.277 0.000 0.543 68 H N 0.000 118.374 119.070 -1.159 0.000 0.000 68 H HA 0.000 4.388 4.556 -0.280 0.000 0.000 68 H CA 0.000 55.666 56.048 -0.636 0.000 0.000 68 H CB 0.000 29.326 29.762 -0.726 0.000 0.000 68 H HN 0.000 6.873 8.280 -2.345 0.000 0.000