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 2fyl_5_B DATA FIRST_RESID 1 DATA SEQUENCE SARTcPPNQF ScASGRcIPI SWTcDLDDDc GDRSDESASc AYPTcFPLTQ DATA SEQUENCE FTcNNGRcIN INWRCDNDND cGDNSDEAGC SH 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 S HA 0.000 4.461 4.470 -0.016 0.000 0.327 1 S C 0.000 174.588 174.600 -0.020 0.000 1.055 1 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 1 S CB 0.000 63.187 63.200 -0.021 0.000 0.593 2 A N 0.825 123.632 122.820 -0.023 0.000 1.855 2 A HA 0.091 4.399 4.320 -0.020 0.000 0.213 2 A C 0.570 178.133 177.584 -0.036 0.000 1.195 2 A CA 0.708 52.730 52.037 -0.025 0.000 0.610 2 A CB 0.152 19.138 19.000 -0.023 0.000 0.837 2 A HN 0.416 8.553 8.150 -0.023 0.000 0.444 3 R N -3.418 117.055 120.500 -0.044 0.000 3.525 3 R HA -0.359 3.943 4.340 -0.064 0.000 0.276 3 R C -1.596 174.652 176.300 -0.087 0.000 1.116 3 R CA 0.333 56.396 56.100 -0.062 0.000 0.745 3 R CB -1.518 28.748 30.300 -0.056 0.000 1.185 3 R HN 0.390 8.636 8.270 -0.039 0.000 0.454 4 T N -7.071 107.436 114.554 -0.079 0.000 3.003 4 T HA 0.093 4.359 4.350 -0.140 0.000 0.261 4 T C -1.027 173.611 174.700 -0.103 0.000 1.003 4 T CA -1.382 60.661 62.100 -0.095 0.000 0.917 4 T CB 0.546 69.387 68.868 -0.044 0.000 1.084 4 T HN -0.175 8.013 8.240 -0.060 0.017 0.522 5 c N -0.642 117.908 118.600 -0.084 0.000 0.168 5 c HA -0.238 4.292 4.570 -0.067 0.000 0.017 5 c C -2.362 171.708 174.090 -0.033 0.000 0.171 5 c CA -0.845 55.441 56.329 -0.071 0.000 0.499 5 c CB -0.411 42.035 42.510 -0.105 0.000 3.212 5 c HN -0.227 7.958 8.230 -0.075 0.000 1.118 6 P HA 0.133 4.548 4.420 -0.008 0.000 0.269 6 P C -0.955 176.349 177.300 0.007 0.000 1.217 6 P CA -1.052 62.041 63.100 -0.011 0.000 0.783 6 P CB 0.002 31.691 31.700 -0.018 0.000 0.898 7 P HA -0.155 4.290 4.420 0.043 0.000 0.223 7 P C -0.070 177.245 177.300 0.026 0.000 1.144 7 P CA 2.073 65.189 63.100 0.027 0.000 0.783 7 P CB 0.284 31.995 31.700 0.019 0.000 0.771 8 N N -4.145 114.561 118.700 0.011 0.000 2.494 8 N HA -0.097 4.649 4.740 0.010 0.000 0.182 8 N C -0.503 175.006 175.510 -0.002 0.000 1.076 8 N CA 0.909 53.961 53.050 0.004 0.000 0.908 8 N CB 0.503 38.985 38.487 -0.007 0.000 0.967 8 N HN 0.194 8.527 8.380 0.004 0.049 0.449 9 Q N -3.896 115.908 119.800 0.007 0.000 3.252 9 Q HA 0.701 5.157 4.340 -0.008 -0.121 0.324 9 Q C -2.162 173.913 176.000 0.124 0.000 0.963 9 Q CA -1.505 54.303 55.803 0.009 0.000 0.820 9 Q CB 3.115 31.815 28.738 -0.063 0.000 1.497 9 Q HN -0.195 7.894 8.270 0.015 0.190 0.484 10 F N -1.297 118.604 119.950 -0.082 0.000 2.686 10 F HA 0.454 4.960 4.527 -0.035 0.000 0.311 10 F C -2.477 173.293 175.800 -0.050 0.000 1.128 10 F CA -1.079 56.893 58.000 -0.048 0.000 0.946 10 F CB 3.809 42.795 39.000 -0.024 0.000 1.336 10 F HN 0.868 9.115 8.300 0.069 0.095 0.457 11 S N 2.640 117.674 115.700 -1.110 0.000 2.433 11 S HA 0.466 4.739 4.470 -0.510 -0.110 0.310 11 S C -0.166 173.746 174.600 -1.145 0.000 1.097 11 S CA -1.674 56.018 58.200 -0.846 0.000 1.103 11 S CB 0.857 63.772 63.200 -0.475 0.000 0.992 11 S HN 0.095 7.636 8.310 -1.282 0.000 0.469 12 c N 5.361 123.631 118.600 -0.550 0.000 2.705 12 c HA -0.094 4.360 4.570 -0.194 0.000 0.348 12 c C 1.240 175.222 174.090 -0.180 0.000 1.386 12 c CA 0.029 56.208 56.329 -0.249 0.000 2.361 12 c CB 0.731 43.214 42.510 -0.046 0.000 2.486 12 c HN 0.550 8.466 8.230 -0.371 0.091 0.728 13 A N 2.394 125.183 122.820 -0.051 0.000 1.879 13 A HA -0.344 3.972 4.320 -0.008 0.000 0.234 13 A C 2.212 179.765 177.584 -0.052 0.000 1.742 13 A CA 3.039 55.060 52.037 -0.027 0.000 0.775 13 A CB -0.331 18.671 19.000 0.004 0.000 0.849 13 A HN 0.427 8.475 8.150 0.010 0.107 0.487 14 S N -2.244 113.427 115.700 -0.048 0.000 2.859 14 S HA -0.082 4.364 4.470 -0.039 0.000 0.245 14 S C 0.561 175.119 174.600 -0.069 0.000 1.008 14 S CA -0.561 57.611 58.200 -0.047 0.000 1.089 14 S CB -0.525 62.657 63.200 -0.030 0.000 0.798 14 S HN 0.025 8.312 8.310 -0.038 0.000 0.477 15 G N 2.234 110.970 108.800 -0.106 0.000 2.246 15 G HA2 -0.452 3.495 3.960 -0.169 0.000 0.273 15 G HA3 -0.452 3.450 3.960 -0.095 0.000 0.273 15 G C -0.899 173.924 174.900 -0.129 0.000 1.055 15 G CA 0.605 45.628 45.100 -0.127 0.000 0.851 15 G HN 0.226 8.330 8.290 -0.120 0.114 0.500 16 R N -2.002 118.410 120.500 -0.147 0.000 2.696 16 R HA 0.154 4.438 4.340 -0.093 0.000 0.218 16 R C -1.185 175.018 176.300 -0.163 0.000 1.202 16 R CA 0.153 56.180 56.100 -0.122 0.000 1.043 16 R CB 1.432 31.681 30.300 -0.085 0.000 1.292 16 R HN -0.591 7.581 8.270 -0.163 0.000 0.521 17 c N -1.718 116.800 118.600 -0.138 0.000 2.607 17 c HA 0.778 5.435 4.570 -0.187 -0.200 0.350 17 c C -0.963 173.029 174.090 -0.165 0.000 1.101 17 c CA -0.695 55.542 56.329 -0.154 0.000 1.282 17 c CB 1.229 43.664 42.510 -0.124 0.000 1.825 17 c HN 0.161 8.329 8.230 -0.105 0.000 0.460 18 I N 1.119 121.586 120.570 -0.173 0.000 2.802 18 I HA 0.632 4.514 4.170 -0.481 0.000 0.298 18 I C -3.459 172.462 176.117 -0.326 0.000 1.176 18 I CA -3.548 57.577 61.300 -0.292 0.000 1.025 18 I CB 3.325 41.298 38.000 -0.046 0.000 1.243 18 I HN 1.100 9.118 8.210 -0.139 0.109 0.424 19 P HA 0.061 4.314 4.420 -0.277 0.000 0.268 19 P C 0.632 177.823 177.300 -0.181 0.000 1.205 19 P CA -0.296 62.516 63.100 -0.480 0.000 0.771 19 P CB 0.296 31.551 31.700 -0.741 0.000 0.858 20 I N 3.946 124.497 120.570 -0.032 0.000 2.194 20 I HA -0.470 3.732 4.170 0.054 0.000 0.246 20 I C 1.616 177.776 176.117 0.072 0.000 1.093 20 I CA 2.567 63.888 61.300 0.034 0.000 1.355 20 I CB -0.661 37.357 38.000 0.029 0.000 1.046 20 I HN -0.244 7.939 8.210 -0.045 0.000 0.413 21 S N -3.201 112.576 115.700 0.128 0.000 2.584 21 S HA -0.262 4.292 4.470 0.140 0.000 0.240 21 S C 0.397 175.218 174.600 0.368 0.000 0.975 21 S CA 2.424 60.755 58.200 0.218 0.000 0.949 21 S CB -0.503 62.838 63.200 0.235 0.000 0.761 21 S HN 0.344 8.693 8.310 0.086 0.013 0.536 22 W N -2.407 118.897 121.300 0.007 0.000 2.942 22 W HA 0.180 4.837 4.660 -0.006 0.000 0.263 22 W C 0.912 177.416 176.519 -0.025 0.000 1.296 22 W CA -0.683 56.664 57.345 0.004 0.000 1.504 22 W CB 0.076 29.560 29.460 0.041 0.000 1.096 22 W HN -0.157 8.045 8.180 0.367 0.199 0.639 23 T N -0.889 113.751 114.554 0.142 0.000 2.456 23 T HA -0.290 4.242 4.350 -0.019 -0.194 0.235 23 T C 0.623 175.320 174.700 -0.004 0.000 1.299 23 T CA 2.102 64.181 62.100 -0.034 0.000 1.429 23 T CB -0.068 68.640 68.868 -0.267 0.000 0.916 23 T HN -0.513 7.767 8.240 0.132 0.040 0.387 24 c N 2.584 121.183 118.600 -0.002 0.000 2.218 24 c HA 0.061 4.710 4.570 0.132 0.000 0.353 24 c C -0.016 174.068 174.090 -0.009 0.000 1.070 24 c CA 0.375 56.751 56.329 0.079 0.000 1.497 24 c CB -2.645 39.948 42.510 0.138 0.000 1.951 24 c HN 0.305 8.513 8.230 -0.036 0.000 0.493 25 D N 6.618 126.945 120.400 -0.123 0.000 2.464 25 D HA -0.004 4.415 4.640 -0.369 0.000 0.272 25 D C -0.925 174.972 176.300 -0.671 0.000 1.224 25 D CA 0.155 53.953 54.000 -0.335 0.000 1.118 25 D CB 2.170 42.884 40.800 -0.143 0.000 1.710 25 D HN 0.707 9.521 8.370 -0.073 -0.488 0.479 26 L N -3.757 117.250 121.223 -0.361 0.000 3.946 26 L HA 0.041 4.215 4.340 -0.277 0.000 0.479 26 L C -2.477 174.291 176.870 -0.169 0.000 0.870 26 L CA 0.974 55.623 54.840 -0.318 0.000 2.070 26 L CB 2.490 44.303 42.059 -0.409 0.000 2.312 26 L HN -0.261 8.095 8.230 -0.214 -0.255 0.524 27 D N 0.606 120.913 120.400 -0.156 0.000 2.177 27 D HA 0.162 4.742 4.640 -0.100 0.000 0.247 27 D C -1.200 175.056 176.300 -0.073 0.000 1.063 27 D CA -0.932 52.994 54.000 -0.123 0.000 0.867 27 D CB 2.087 42.771 40.800 -0.194 0.000 1.168 27 D HN -0.508 8.264 8.370 -0.177 -0.509 0.445 28 D N 2.375 122.745 120.400 -0.049 0.000 2.374 28 D HA 0.062 4.874 4.640 -0.020 -0.183 0.240 28 D C -1.070 175.239 176.300 0.016 0.000 1.229 28 D CA -0.235 53.754 54.000 -0.018 0.000 0.895 28 D CB 0.122 40.912 40.800 -0.017 0.000 1.046 28 D HN 0.162 8.501 8.370 -0.051 0.000 0.498 29 D N 4.070 124.507 120.400 0.061 0.000 2.626 29 D HA 0.090 4.793 4.640 0.106 0.000 0.260 29 D C -0.244 176.126 176.300 0.117 0.000 1.281 29 D CA 1.608 55.683 54.000 0.125 0.000 1.098 29 D CB 1.891 42.836 40.800 0.242 0.000 0.923 29 D HN -0.159 8.335 8.370 0.059 -0.089 0.233 30 c N -7.340 111.355 118.600 0.158 0.000 3.861 30 c HA 0.453 5.266 4.570 0.097 -0.185 0.356 30 c C 1.549 175.746 174.090 0.179 0.000 2.866 30 c CA -1.318 55.088 56.329 0.128 0.000 1.551 30 c CB -0.875 41.689 42.510 0.090 0.000 2.907 30 c HN 0.138 8.762 8.230 0.219 -0.262 0.387 31 G N 2.576 111.566 108.800 0.316 0.000 2.514 31 G HA2 -0.428 3.897 3.960 0.608 0.000 0.217 31 G HA3 -0.428 3.965 3.960 0.721 0.000 0.217 31 G C -0.487 174.609 174.900 0.326 0.000 1.198 31 G CA 3.341 48.787 45.100 0.577 0.000 0.780 31 G HN 0.690 9.623 8.290 0.289 -0.470 0.565 32 D N -1.792 118.726 120.400 0.197 0.000 2.431 32 D HA -0.101 4.608 4.640 0.116 0.000 0.235 32 D C 0.192 176.533 176.300 0.069 0.000 0.980 32 D CA 1.446 55.514 54.000 0.113 0.000 0.912 32 D CB 0.903 41.747 40.800 0.073 0.000 1.056 32 D HN 0.282 8.832 8.370 0.167 -0.079 0.494 33 R N -3.969 116.568 120.500 0.062 0.000 3.054 33 R HA 0.217 4.581 4.340 0.041 0.000 0.112 33 R C -0.511 175.814 176.300 0.043 0.000 0.821 33 R CA 0.729 56.853 56.100 0.040 0.000 2.011 33 R CB 2.585 32.896 30.300 0.018 0.000 1.632 33 R HN 0.036 8.350 8.270 0.072 0.000 0.493 34 S N -2.460 113.262 115.700 0.037 0.000 2.904 34 S HA 0.373 5.051 4.470 0.052 -0.177 0.260 34 S C -1.194 173.422 174.600 0.026 0.000 1.000 34 S CA -0.023 58.194 58.200 0.030 0.000 1.274 34 S CB 2.588 65.785 63.200 -0.005 0.000 1.196 34 S HN -0.370 8.172 8.310 0.028 -0.216 0.678 35 D N -0.476 119.946 120.400 0.038 0.000 2.782 35 D HA -0.414 4.297 4.640 -0.013 -0.078 0.231 35 D C -1.507 174.760 176.300 -0.054 0.000 1.163 35 D CA 1.463 55.462 54.000 -0.001 0.000 0.680 35 D CB -1.294 39.515 40.800 0.015 0.000 1.062 35 D HN 0.165 8.831 8.370 0.058 -0.262 0.425 36 E N -1.710 118.431 120.200 -0.099 0.000 2.145 36 E HA 0.246 4.517 4.350 -0.131 0.000 0.262 36 E C -0.213 176.139 176.600 -0.413 0.000 0.883 36 E CA -0.990 55.290 56.400 -0.201 0.000 0.748 36 E CB 1.279 30.876 29.700 -0.171 0.000 1.140 36 E HN -0.321 7.950 8.360 -0.085 0.039 0.417 37 S N 3.902 119.220 115.700 -0.636 0.000 1.411 37 S HA -0.468 3.451 4.470 -0.918 0.000 0.245 37 S C 0.136 174.589 174.600 -0.244 0.000 0.674 37 S CA 3.254 60.999 58.200 -0.759 0.000 1.197 37 S CB -1.235 61.451 63.200 -0.856 0.000 1.384 37 S HN 0.467 8.547 8.310 -0.383 0.000 0.504 38 A N 1.540 124.250 122.820 -0.183 0.000 2.604 38 A HA 0.025 4.303 4.320 -0.069 0.000 0.248 38 A C -0.495 177.060 177.584 -0.048 0.000 1.466 38 A CA 0.554 52.539 52.037 -0.086 0.000 1.222 38 A CB -1.249 17.710 19.000 -0.068 0.000 0.945 38 A HN -0.284 7.649 8.150 -0.218 0.087 0.600 39 S N -0.957 114.715 115.700 -0.046 0.000 3.984 39 S HA 0.186 4.644 4.470 -0.020 0.000 0.221 39 S C 0.564 175.151 174.600 -0.021 0.000 1.149 39 S CA 1.494 59.670 58.200 -0.040 0.000 0.950 39 S CB 1.353 64.498 63.200 -0.092 0.000 1.216 39 S HN -0.019 8.135 8.310 -0.052 0.125 0.547 40 c N 0.603 119.208 118.600 0.009 0.000 2.697 40 c HA 0.469 5.045 4.570 0.008 0.000 0.267 40 c C 0.713 174.848 174.090 0.076 0.000 1.278 40 c CA -1.183 55.170 56.329 0.039 0.000 1.708 40 c CB 0.108 42.656 42.510 0.064 0.000 1.860 40 c HN -0.163 8.079 8.230 0.020 0.000 0.589 41 A N -0.295 122.570 122.820 0.075 0.000 3.396 41 A HA -0.405 3.992 4.320 0.050 -0.048 0.267 41 A C -1.289 176.401 177.584 0.178 0.000 1.139 41 A CA 1.149 53.236 52.037 0.082 0.000 1.115 41 A CB -1.746 17.287 19.000 0.054 0.000 1.133 41 A HN -0.269 7.822 8.150 0.043 0.085 0.920 42 Y N -3.396 116.902 120.300 -0.004 0.000 2.973 42 Y HA -0.340 4.221 4.550 0.019 0.000 0.153 42 Y C -2.246 173.666 175.900 0.020 0.000 1.748 42 Y CA -0.508 57.599 58.100 0.011 0.000 0.920 42 Y CB -1.715 36.749 38.460 0.007 0.000 1.478 42 Y HN -0.575 7.751 8.280 0.283 0.124 0.366 43 P HA 0.098 4.527 4.420 0.016 0.000 0.268 43 P C -1.140 176.123 177.300 -0.062 0.000 1.541 43 P CA -0.124 62.974 63.100 -0.002 0.000 1.093 43 P CB -0.833 30.865 31.700 -0.004 0.000 1.551 44 T N -0.656 113.862 114.554 -0.059 0.000 4.131 44 T HA -0.487 3.825 4.350 -0.063 0.000 0.347 44 T C -0.079 174.519 174.700 -0.171 0.000 0.755 44 T CA 1.322 63.365 62.100 -0.095 0.000 1.936 44 T CB -1.737 67.071 68.868 -0.101 0.000 1.861 44 T HN -0.114 8.117 8.240 -0.015 0.000 0.863 45 c N -3.200 115.209 118.600 -0.319 0.000 5.885 45 c HA -0.470 2.857 4.570 -2.072 0.000 0.328 45 c C -1.767 172.044 174.090 -0.465 0.000 2.433 45 c CA 3.449 59.303 56.329 -0.792 0.000 2.197 45 c CB -1.275 41.129 42.510 -0.178 0.000 3.236 45 c HN -0.103 7.986 8.230 -0.225 0.006 0.260 46 F N -5.490 114.191 119.950 -0.448 0.000 3.102 46 F HA 0.328 4.712 4.527 -0.239 0.000 0.359 46 F C -2.739 172.960 175.800 -0.169 0.000 1.243 46 F CA -2.879 54.959 58.000 -0.271 0.000 1.215 46 F CB -0.132 38.730 39.000 -0.231 0.000 1.549 46 F HN 0.001 8.201 8.300 -0.082 0.051 0.657 47 P HA 0.280 4.527 4.420 -0.289 0.000 0.220 47 P C -1.857 175.350 177.300 -0.154 0.000 1.793 47 P CA 0.156 63.133 63.100 -0.205 0.000 0.917 47 P CB -1.647 29.981 31.700 -0.120 0.000 1.755 48 L N -2.853 118.267 121.223 -0.173 0.000 2.590 48 L HA 0.198 4.508 4.340 -0.050 0.000 0.181 48 L C 0.408 177.220 176.870 -0.097 0.000 1.134 48 L CA 0.408 55.208 54.840 -0.067 0.000 0.850 48 L CB 0.713 42.804 42.059 0.052 0.000 1.172 48 L HN -0.501 7.451 8.230 -0.296 0.101 0.498 49 T N -3.820 110.649 114.554 -0.141 0.000 3.296 49 T HA 0.129 4.419 4.350 -0.100 0.000 0.333 49 T C -1.527 173.021 174.700 -0.253 0.000 1.280 49 T CA -0.921 61.118 62.100 -0.103 0.000 1.558 49 T CB 0.191 69.082 68.868 0.038 0.000 0.929 49 T HN -0.236 7.899 8.240 -0.175 0.000 0.596 50 Q N 5.131 124.649 119.800 -0.469 0.000 2.377 50 Q HA 0.630 4.787 4.340 -0.543 -0.142 0.271 50 Q C -2.100 173.788 176.000 -0.186 0.000 1.077 50 Q CA -1.627 53.802 55.803 -0.623 0.000 0.820 50 Q CB 3.525 31.537 28.738 -1.209 0.000 1.347 50 Q HN -0.226 7.823 8.270 -0.368 0.000 0.444 51 F N 5.647 125.462 119.950 -0.225 0.000 2.579 51 F HA 0.514 4.970 4.527 -0.118 0.000 0.324 51 F C -2.057 173.681 175.800 -0.103 0.000 1.058 51 F CA -1.528 56.400 58.000 -0.122 0.000 0.944 51 F CB 4.548 43.517 39.000 -0.052 0.000 1.245 51 F HN 0.805 9.121 8.300 0.027 0.000 0.477 52 T N 3.769 117.777 114.554 -0.909 0.000 2.781 52 T HA 0.628 5.078 4.350 -0.288 -0.273 0.305 52 T C -0.660 173.715 174.700 -0.542 0.000 1.001 52 T CA -1.482 60.276 62.100 -0.569 0.000 0.950 52 T CB -0.115 68.481 68.868 -0.453 0.000 0.955 52 T HN -0.009 7.300 8.240 -1.551 0.000 0.471 53 c N 4.071 122.605 118.600 -0.110 0.000 2.825 53 c HA -0.183 4.532 4.570 0.243 0.000 0.279 53 c C 0.547 174.649 174.090 0.021 0.000 1.910 53 c CA 0.973 57.352 56.329 0.084 0.000 1.960 53 c CB 1.160 43.759 42.510 0.149 0.000 1.951 53 c HN 0.026 8.132 8.230 -0.049 0.094 0.587 54 N N 3.244 121.991 118.700 0.078 0.000 1.981 54 N HA -0.433 4.341 4.740 0.058 0.000 0.289 54 N C -0.534 174.985 175.510 0.016 0.000 1.371 54 N CA 1.686 54.767 53.050 0.053 0.000 0.932 54 N CB -1.147 37.379 38.487 0.065 0.000 1.309 54 N HN 0.011 8.468 8.380 0.127 0.000 0.487 55 N N -0.284 118.414 118.700 -0.003 0.000 2.725 55 N HA -0.388 4.337 4.740 -0.024 0.000 0.249 55 N C -0.649 174.840 175.510 -0.034 0.000 1.103 55 N CA 1.454 54.493 53.050 -0.017 0.000 0.707 55 N CB -1.165 37.321 38.487 -0.002 0.000 1.043 55 N HN 0.559 8.939 8.380 -0.000 0.000 0.553 56 G N -5.274 103.489 108.800 -0.062 0.000 2.141 56 G HA2 -0.301 3.593 3.960 -0.110 0.000 0.164 56 G HA3 -0.301 3.626 3.960 -0.056 0.000 0.164 56 G C -0.926 173.940 174.900 -0.057 0.000 1.009 56 G CA -0.246 44.809 45.100 -0.074 0.000 0.677 56 G HN 0.306 8.528 8.290 -0.077 0.023 0.508 57 R N -1.083 119.392 120.500 -0.042 0.000 2.531 57 R HA 0.166 4.509 4.340 0.004 0.000 0.260 57 R C -1.335 174.952 176.300 -0.022 0.000 1.144 57 R CA -0.484 55.611 56.100 -0.008 0.000 1.171 57 R CB 2.364 32.679 30.300 0.025 0.000 1.199 57 R HN -0.499 7.631 8.270 -0.043 0.115 0.594 58 c N -2.137 116.480 118.600 0.027 0.000 2.301 58 c HA 0.849 5.589 4.570 -0.006 -0.173 0.323 58 c C -0.156 173.996 174.090 0.104 0.000 1.265 58 c CA -1.312 55.059 56.329 0.071 0.000 1.503 58 c CB -0.589 42.018 42.510 0.162 0.000 2.195 58 c HN 0.396 8.654 8.230 0.048 0.000 0.477 59 I N -1.643 118.975 120.570 0.080 0.000 3.239 59 I HA 0.373 4.404 4.170 -0.231 0.000 0.314 59 I C -2.089 174.005 176.117 -0.037 0.000 1.126 59 I CA -2.802 58.416 61.300 -0.137 0.000 0.973 59 I CB 3.945 41.737 38.000 -0.346 0.000 1.252 59 I HN 0.725 8.877 8.210 0.088 0.111 0.463 60 N N 1.066 119.490 118.700 -0.459 0.000 2.454 60 N HA -0.215 4.624 4.740 0.166 0.000 0.260 60 N C 0.851 176.323 175.510 -0.063 0.000 1.218 60 N CA 0.940 53.870 53.050 -0.201 0.000 0.904 60 N CB -0.188 38.064 38.487 -0.392 0.000 1.065 60 N HN 0.110 7.833 8.380 -1.096 0.000 0.462 61 I N 3.504 124.103 120.570 0.049 0.000 2.567 61 I HA -0.270 3.991 4.170 0.152 0.000 0.257 61 I C -0.094 176.047 176.117 0.039 0.000 1.184 61 I CA 1.261 62.602 61.300 0.068 0.000 1.451 61 I CB -0.248 37.773 38.000 0.035 0.000 1.089 61 I HN -0.009 8.244 8.210 0.072 0.000 0.441 62 N N -0.073 118.678 118.700 0.084 0.000 2.714 62 N HA 0.038 4.813 4.740 0.057 0.000 0.298 62 N C -0.825 174.833 175.510 0.248 0.000 1.298 62 N CA -0.740 52.378 53.050 0.113 0.000 1.007 62 N CB -0.714 37.835 38.487 0.104 0.000 1.318 62 N HN -0.185 8.594 8.380 0.090 -0.345 0.516 63 W N -2.020 119.207 121.300 -0.122 0.000 3.127 63 W HA 0.159 4.774 4.660 -0.074 0.000 0.344 63 W C -0.135 176.281 176.519 -0.172 0.000 1.151 63 W CA -1.122 56.149 57.345 -0.124 0.000 1.765 63 W CB 0.706 30.101 29.460 -0.109 0.000 1.085 63 W HN -0.823 7.355 8.180 0.132 0.082 0.596 64 R N 0.280 120.762 120.500 -0.031 0.000 2.127 64 R HA -0.298 4.293 4.340 -0.151 -0.341 0.228 64 R C 1.423 177.681 176.300 -0.071 0.000 1.125 64 R CA 2.824 58.865 56.100 -0.099 0.000 0.904 64 R CB -0.415 29.828 30.300 -0.096 0.000 0.831 64 R HN -0.251 7.943 8.270 -0.021 0.064 0.431 65 C N -5.000 114.269 119.300 -0.050 0.000 5.885 65 C HA -0.260 4.177 4.460 -0.038 0.000 0.328 65 C C 1.421 176.382 174.990 -0.047 0.000 2.433 65 C CA 2.421 61.408 59.018 -0.053 0.000 2.197 65 C CB -1.969 25.719 27.740 -0.086 0.000 3.236 65 C HN 0.203 8.412 8.230 -0.035 0.000 0.260 66 D N 2.699 123.067 120.400 -0.054 0.000 2.350 66 D HA -0.248 4.369 4.640 -0.039 0.000 0.216 66 D C 0.337 176.619 176.300 -0.030 0.000 0.968 66 D CA 1.937 55.911 54.000 -0.042 0.000 0.894 66 D CB -0.099 40.675 40.800 -0.044 0.000 0.909 66 D HN 0.243 8.646 8.370 -0.068 -0.074 0.520 67 N N -5.186 113.495 118.700 -0.031 0.000 2.925 67 N HA -0.291 4.436 4.740 -0.023 0.000 0.244 67 N C -1.762 173.739 175.510 -0.015 0.000 1.000 67 N CA 1.285 54.322 53.050 -0.021 0.000 0.895 67 N CB -1.136 37.343 38.487 -0.014 0.000 1.119 67 N HN 0.298 8.583 8.380 -0.040 0.070 0.569 68 D N -2.457 117.932 120.400 -0.019 0.000 2.624 68 D HA 0.148 4.789 4.640 0.002 0.000 0.257 68 D C -1.335 174.964 176.300 -0.002 0.000 1.167 68 D CA -0.669 53.328 54.000 -0.005 0.000 1.086 68 D CB 2.537 43.336 40.800 -0.002 0.000 1.210 68 D HN -0.432 8.220 8.370 -0.029 -0.299 0.631 69 N N -0.791 117.922 118.700 0.022 0.000 2.422 69 N HA 0.027 4.798 4.740 0.052 0.000 0.266 69 N C -1.117 174.431 175.510 0.063 0.000 1.007 69 N CA -0.349 52.734 53.050 0.055 0.000 0.941 69 N CB 0.307 38.842 38.487 0.080 0.000 1.115 69 N HN 0.057 8.451 8.380 0.023 0.000 0.492 70 D N 2.091 122.531 120.400 0.067 0.000 2.252 70 D HA -0.004 4.865 4.640 0.057 -0.195 0.289 70 D C 0.235 176.668 176.300 0.222 0.000 1.161 70 D CA -0.073 53.981 54.000 0.089 0.000 1.060 70 D CB 0.778 41.535 40.800 -0.073 0.000 1.143 70 D HN -0.002 8.391 8.370 0.039 0.000 0.519 71 c N -0.685 118.112 118.600 0.329 0.000 2.652 71 c HA -0.267 4.758 4.570 0.205 -0.332 0.401 71 c C 0.751 174.972 174.090 0.219 0.000 1.292 71 c CA 1.980 58.484 56.329 0.292 0.000 1.785 71 c CB -0.949 41.779 42.510 0.362 0.000 2.659 71 c HN 0.388 8.829 8.230 0.351 0.000 0.634 72 G N 4.008 112.882 108.800 0.124 0.000 4.386 72 G HA2 -0.032 3.953 3.960 0.042 0.000 0.183 72 G HA3 -0.032 3.973 3.960 0.076 0.000 0.183 72 G C -1.627 173.303 174.900 0.050 0.000 1.226 72 G CA 1.149 46.291 45.100 0.071 0.000 0.926 72 G HN 0.388 8.748 8.290 0.117 0.000 0.306 73 D N -0.141 120.292 120.400 0.055 0.000 2.455 73 D HA 0.026 4.687 4.640 0.035 0.000 0.228 73 D C -0.812 175.517 176.300 0.048 0.000 1.070 73 D CA -0.112 53.913 54.000 0.042 0.000 0.881 73 D CB 1.252 42.073 40.800 0.035 0.000 1.087 73 D HN 0.047 8.457 8.370 0.067 0.000 0.498 74 N N -1.562 117.176 118.700 0.063 0.000 3.038 74 N HA 0.151 4.926 4.740 0.059 0.000 0.307 74 N C -1.380 174.188 175.510 0.096 0.000 1.441 74 N CA -1.106 51.984 53.050 0.067 0.000 0.772 74 N CB 2.532 41.051 38.487 0.054 0.000 1.651 74 N HN -0.284 8.138 8.380 0.071 0.000 0.593 75 S N -0.799 114.963 115.700 0.103 0.000 2.617 75 S HA 0.100 4.675 4.470 0.175 0.000 0.259 75 S C 0.454 175.150 174.600 0.160 0.000 1.301 75 S CA 0.437 58.727 58.200 0.150 0.000 0.984 75 S CB 1.302 64.589 63.200 0.146 0.000 0.954 75 S HN 0.192 8.551 8.310 0.083 0.000 0.572 76 D N 0.380 120.918 120.400 0.231 0.000 2.106 76 D HA -0.349 4.396 4.640 0.181 0.004 0.191 76 D C 0.738 177.077 176.300 0.066 0.000 0.997 76 D CA 3.585 57.698 54.000 0.188 0.000 0.834 76 D CB 0.729 41.720 40.800 0.317 0.000 0.956 76 D HN 0.244 8.804 8.370 0.315 0.000 0.448 77 E N -2.649 117.561 120.200 0.017 0.000 2.476 77 E HA -0.088 4.253 4.350 -0.015 0.000 0.267 77 E C -1.045 175.515 176.600 -0.066 0.000 1.111 77 E CA 0.202 56.577 56.400 -0.042 0.000 1.903 77 E CB 1.826 31.469 29.700 -0.094 0.000 3.037 77 E HN -0.148 8.234 8.360 0.036 0.000 1.041 78 A N -2.635 120.101 122.820 -0.140 0.000 2.952 78 A HA -0.274 3.912 4.320 -0.223 0.000 0.252 78 A C -0.624 176.882 177.584 -0.129 0.000 1.323 78 A CA 1.137 53.089 52.037 -0.142 0.000 0.957 78 A CB -1.304 17.663 19.000 -0.054 0.000 1.130 78 A HN -0.042 8.127 8.150 -0.218 -0.150 0.799 79 G N -2.285 106.432 108.800 -0.138 0.000 2.710 79 G HA2 -0.112 3.792 3.960 -0.094 0.000 0.215 79 G HA3 -0.112 3.795 3.960 -0.089 0.000 0.215 79 G C 0.583 175.408 174.900 -0.125 0.000 1.345 79 G CA 0.290 45.325 45.100 -0.109 0.000 0.812 79 G HN 0.199 8.344 8.290 -0.159 0.050 0.606 80 C N -0.620 118.599 119.300 -0.135 0.000 2.626 80 C HA 0.229 4.629 4.460 -0.100 0.000 0.266 80 C C 1.580 176.464 174.990 -0.177 0.000 1.317 80 C CA -1.083 57.859 59.018 -0.126 0.000 1.716 80 C CB -0.143 27.536 27.740 -0.102 0.000 1.819 80 C HN -0.332 8.002 8.230 -0.133 -0.183 0.578 81 S N 1.297 116.827 115.700 -0.283 0.000 2.361 81 S HA -0.221 3.949 4.470 -0.501 0.000 0.214 81 S C 0.107 174.572 174.600 -0.226 0.000 1.034 81 S CA 2.339 60.261 58.200 -0.464 0.000 1.025 81 S CB 0.276 62.960 63.200 -0.859 0.000 0.996 81 S HN -0.087 7.990 8.310 -0.277 0.067 0.422 82 H N 0.000 118.895 119.070 -0.292 0.000 2.539 82 H HA 0.000 4.474 4.556 -0.137 0.000 0.296 82 H CA 0.000 55.947 56.048 -0.168 0.000 1.023 82 H CB 0.000 29.685 29.762 -0.128 0.000 1.292 82 H HN 0.000 8.161 8.280 -0.198 0.000 0.496