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 1eai_1_D DATA FIRST_RESID 1 DATA SEQUENCE GQEScGPNEV WTEcTGcEMK cGPDENTPcP LMcRRPScEc SPGRGMRRTN DATA SEQUENCE DGKcIPASQc P 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 3.960 3.960 -0.000 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.967 174.900 0.112 0.000 0.946 1 G CA 0.000 45.146 45.100 0.077 0.000 0.502 2 Q N 1.858 121.687 119.800 0.047 0.000 3.532 2 Q HA -0.107 4.233 4.340 0.000 0.000 0.125 2 Q C 1.067 177.026 176.000 -0.067 0.000 0.974 2 Q CA 0.420 56.200 55.803 -0.038 0.000 1.244 2 Q CB -0.114 28.570 28.738 -0.089 0.000 1.642 2 Q HN 0.948 9.218 8.270 -0.000 0.000 0.591 3 E N 1.524 121.657 120.200 -0.110 0.000 2.233 3 E HA -0.256 4.094 4.350 0.000 0.000 0.210 3 E C 0.686 177.247 176.600 -0.066 0.000 1.046 3 E CA 2.849 59.196 56.400 -0.088 0.000 0.844 3 E CB -0.510 29.132 29.700 -0.096 0.000 0.741 3 E HN 0.607 8.967 8.360 -0.000 0.000 0.465 4 S N -0.760 114.892 115.700 -0.080 0.000 2.572 4 S HA 0.279 4.749 4.470 0.000 0.000 0.228 4 S C 0.728 175.343 174.600 0.025 0.000 0.963 4 S CA -0.294 57.888 58.200 -0.029 0.000 0.939 4 S CB -0.576 62.599 63.200 -0.040 0.000 0.804 4 S HN 0.267 8.577 8.310 -0.000 0.000 0.480 5 c N 2.263 120.890 118.600 0.045 0.000 2.534 5 c HA 0.766 5.336 4.570 0.000 0.000 0.385 5 c C 1.558 175.677 174.090 0.050 0.000 1.264 5 c CA -0.643 55.734 56.329 0.080 0.000 2.342 5 c CB 0.127 42.710 42.510 0.122 0.000 2.564 5 c HN 0.637 8.867 8.230 -0.000 0.000 0.603 6 G N 1.535 110.364 108.800 0.049 0.000 2.537 6 G HA2 0.577 4.537 3.960 0.000 0.000 0.297 6 G HA3 0.577 4.537 3.960 0.000 0.000 0.297 6 G C -2.807 172.111 174.900 0.030 0.000 1.310 6 G CA -0.743 44.377 45.100 0.033 0.000 1.027 6 G HN 0.557 8.847 8.290 -0.000 0.000 0.505 7 P HA 0.114 4.534 4.420 -0.000 0.000 0.264 7 P C -0.050 177.263 177.300 0.021 0.000 1.193 7 P CA 0.109 63.221 63.100 0.020 0.000 0.763 7 P CB 0.442 32.151 31.700 0.015 0.000 0.810 8 N N -0.744 117.969 118.700 0.021 0.000 2.965 8 N HA -0.165 4.575 4.740 0.000 0.000 0.232 8 N C -0.380 175.145 175.510 0.025 0.000 0.913 8 N CA 1.081 54.143 53.050 0.020 0.000 0.981 8 N CB -1.250 37.245 38.487 0.014 0.000 1.077 8 N HN 0.612 8.992 8.380 -0.000 0.000 0.589 9 E N 0.271 120.492 120.200 0.035 0.000 2.214 9 E HA 0.596 4.946 4.350 0.000 0.000 0.274 9 E C -0.413 176.226 176.600 0.064 0.000 0.977 9 E CA -0.633 55.794 56.400 0.045 0.000 0.827 9 E CB 2.180 31.914 29.700 0.057 0.000 1.130 9 E HN -0.097 8.263 8.360 -0.000 0.000 0.394 10 V N 3.022 122.974 119.914 0.063 0.000 2.577 10 V HA 0.150 4.270 4.120 0.000 0.000 0.303 10 V C -0.748 175.413 176.094 0.112 0.000 1.042 10 V CA -0.958 61.395 62.300 0.087 0.000 0.872 10 V CB 1.545 33.399 31.823 0.052 0.000 0.998 10 V HN 0.692 8.882 8.190 -0.000 0.000 0.423 11 W N 4.638 125.938 121.300 -0.000 0.000 2.308 11 W HA 0.439 5.099 4.660 -0.000 0.000 0.324 11 W C -0.349 176.170 176.519 -0.000 0.000 1.387 11 W CA 0.552 57.897 57.345 -0.000 0.000 1.250 11 W CB 1.246 30.706 29.460 -0.000 0.000 1.257 11 W HN 0.632 8.812 8.180 -0.000 0.000 0.554 12 T N 4.972 119.055 114.554 -0.786 0.000 2.909 12 T HA 0.130 4.480 4.350 0.000 0.000 0.299 12 T C 0.564 174.848 174.700 -0.694 0.000 1.073 12 T CA -0.465 61.314 62.100 -0.534 0.000 0.999 12 T CB 1.569 70.283 68.868 -0.256 0.000 1.098 12 T HN 0.478 8.718 8.240 -0.000 0.000 0.477 13 E N 1.005 121.007 120.200 -0.330 0.000 2.478 13 E HA 0.118 4.468 4.350 0.000 0.000 0.194 13 E C 0.472 176.973 176.600 -0.164 0.000 1.045 13 E CA 0.268 56.544 56.400 -0.207 0.000 0.868 13 E CB 0.164 29.839 29.700 -0.042 0.000 0.885 13 E HN 0.458 8.818 8.360 -0.000 0.000 0.505 14 c N 1.689 120.194 118.600 -0.159 0.000 2.801 14 c HA 0.372 4.942 4.570 0.000 0.000 0.296 14 c C 0.043 174.060 174.090 -0.122 0.000 1.054 14 c CA -0.479 55.783 56.329 -0.112 0.000 1.442 14 c CB -0.601 41.867 42.510 -0.070 0.000 1.860 14 c HN -0.016 8.214 8.230 -0.000 0.000 0.459 15 T N 4.363 118.836 114.554 -0.136 0.000 2.884 15 T HA 0.512 4.862 4.350 0.000 0.000 0.298 15 T C 0.916 175.568 174.700 -0.080 0.000 0.998 15 T CA 0.747 62.773 62.100 -0.124 0.000 1.124 15 T CB 1.345 70.125 68.868 -0.148 0.000 0.931 15 T HN 0.948 9.188 8.240 -0.000 0.000 0.531 16 G N 0.806 109.566 108.800 -0.066 0.000 2.945 16 G HA2 0.435 4.395 3.960 0.000 0.000 0.156 16 G HA3 0.435 4.395 3.960 0.000 0.000 0.156 16 G C -0.374 174.502 174.900 -0.040 0.000 1.375 16 G CA -0.392 44.680 45.100 -0.047 0.000 1.039 16 G HN 0.786 9.076 8.290 -0.000 0.000 0.586 17 c N -0.322 118.260 118.600 -0.031 0.000 2.397 17 c HA 0.690 5.260 4.570 0.000 0.000 0.343 17 c C 0.125 174.201 174.090 -0.023 0.000 1.188 17 c CA -0.514 55.800 56.329 -0.025 0.000 1.992 17 c CB 1.023 43.521 42.510 -0.020 0.000 2.358 17 c HN 0.669 8.899 8.230 -0.000 0.000 0.518 18 E N 0.752 120.940 120.200 -0.019 0.000 2.249 18 E HA 0.661 5.011 4.350 0.000 0.000 0.263 18 E C -1.063 175.530 176.600 -0.011 0.000 0.950 18 E CA -0.456 55.934 56.400 -0.016 0.000 0.827 18 E CB 1.696 31.387 29.700 -0.015 0.000 1.220 18 E HN 0.533 8.893 8.360 -0.000 0.000 0.411 19 M N 1.193 120.788 119.600 -0.009 0.000 2.518 19 M HA 0.364 4.845 4.480 0.000 0.000 0.300 19 M C -0.715 175.583 176.300 -0.004 0.000 1.175 19 M CA -0.700 54.596 55.300 -0.007 0.000 0.890 19 M CB 2.401 34.998 32.600 -0.006 0.000 1.710 19 M HN 0.165 8.455 8.290 -0.000 0.000 0.453 20 K N 0.291 120.689 120.400 -0.004 0.000 2.098 20 K HA 0.488 4.808 4.320 0.000 0.000 0.244 20 K C -0.815 175.784 176.600 -0.002 0.000 1.014 20 K CA -0.677 55.609 56.287 -0.002 0.000 0.917 20 K CB 0.982 33.481 32.500 -0.002 0.000 1.072 20 K HN 0.640 8.890 8.250 -0.000 0.000 0.477 21 c N 1.382 119.981 118.600 -0.001 0.000 2.634 21 c HA 0.244 4.814 4.570 0.000 0.000 0.418 21 c C 1.631 175.721 174.090 -0.001 0.000 1.373 21 c CA 1.154 57.483 56.329 -0.001 0.000 1.756 21 c CB -1.004 41.506 42.510 -0.000 0.000 2.589 21 c HN 1.090 9.320 8.230 -0.000 0.000 0.602 22 G N 4.089 112.888 108.800 -0.001 0.000 2.258 22 G HA2 -0.166 3.794 3.960 0.000 0.000 0.233 22 G HA3 -0.166 3.794 3.960 0.000 0.000 0.233 22 G C -1.878 173.021 174.900 -0.002 0.000 1.006 22 G CA -0.439 44.661 45.100 -0.001 0.000 0.620 22 G HN 0.575 8.865 8.290 -0.000 0.000 0.511 23 P HA 0.399 4.819 4.420 -0.000 0.000 0.269 23 P C -0.120 177.179 177.300 -0.003 0.000 1.209 23 P CA 0.111 63.209 63.100 -0.003 0.000 0.776 23 P CB 0.291 31.989 31.700 -0.004 0.000 0.876 24 D N 0.680 121.079 120.400 -0.003 0.000 2.368 24 D HA -0.004 4.636 4.640 0.000 0.000 0.240 24 D C 0.949 177.247 176.300 -0.004 0.000 1.169 24 D CA -0.060 53.938 54.000 -0.003 0.000 0.906 24 D CB 0.332 41.131 40.800 -0.003 0.000 1.187 24 D HN 0.389 8.759 8.370 -0.000 0.000 0.435 25 E N 0.205 120.403 120.200 -0.003 0.000 2.502 25 E HA -0.079 4.271 4.350 0.000 0.000 0.194 25 E C 0.235 176.832 176.600 -0.004 0.000 1.062 25 E CA 0.169 56.567 56.400 -0.004 0.000 0.867 25 E CB -0.280 29.418 29.700 -0.004 0.000 0.888 25 E HN 0.417 8.777 8.360 -0.000 0.000 0.510 26 N N 1.233 119.931 118.700 -0.004 0.000 2.538 26 N HA -0.024 4.716 4.740 0.000 0.000 0.291 26 N C -0.604 174.903 175.510 -0.005 0.000 1.323 26 N CA -0.195 52.852 53.050 -0.004 0.000 0.934 26 N CB 0.014 38.499 38.487 -0.004 0.000 1.255 26 N HN -0.161 8.219 8.380 -0.000 0.000 0.509 27 T N -0.977 113.574 114.554 -0.005 0.000 2.795 27 T HA 0.573 4.923 4.350 0.000 0.000 0.282 27 T C -2.196 172.500 174.700 -0.007 0.000 0.980 27 T CA -1.256 60.841 62.100 -0.006 0.000 1.012 27 T CB 1.490 70.354 68.868 -0.006 0.000 0.936 27 T HN 0.073 8.313 8.240 -0.000 0.000 0.457 28 P HA 0.484 4.904 4.420 -0.000 0.000 0.276 28 P C -1.087 176.207 177.300 -0.009 0.000 1.244 28 P CA -0.738 62.357 63.100 -0.008 0.000 0.801 28 P CB 0.565 32.260 31.700 -0.007 0.000 1.006 29 c N 2.433 121.027 118.600 -0.011 0.000 2.432 29 c HA 0.504 5.074 4.570 0.000 0.000 0.334 29 c C -2.538 171.544 174.090 -0.013 0.000 1.155 29 c CA -1.464 54.857 56.329 -0.013 0.000 1.335 29 c CB 0.046 42.548 42.510 -0.014 0.000 1.964 29 c HN 0.519 8.749 8.230 -0.000 0.000 0.444 30 P HA 0.240 4.660 4.420 -0.000 0.000 0.271 30 P C -0.026 177.265 177.300 -0.015 0.000 1.218 30 P CA -0.002 63.090 63.100 -0.013 0.000 0.780 30 P CB 0.525 32.217 31.700 -0.013 0.000 0.901 31 L N 1.201 122.416 121.223 -0.014 0.000 2.777 31 L HA 0.230 4.570 4.340 0.000 0.000 0.244 31 L C 0.923 177.784 176.870 -0.016 0.000 1.235 31 L CA 0.108 54.939 54.840 -0.015 0.000 1.062 31 L CB -0.645 41.407 42.059 -0.012 0.000 1.340 31 L HN 0.356 8.586 8.230 -0.000 0.000 0.439 32 M N -0.333 119.256 119.600 -0.018 0.000 2.268 32 M HA 0.319 4.799 4.480 0.000 0.000 0.344 32 M C -0.384 175.900 176.300 -0.026 0.000 1.106 32 M CA -0.457 54.831 55.300 -0.019 0.000 1.010 32 M CB 1.480 34.070 32.600 -0.017 0.000 1.649 32 M HN 0.077 8.367 8.290 -0.000 0.000 0.443 33 c N 4.365 122.948 118.600 -0.029 0.000 2.657 33 c HA 0.217 4.787 4.570 0.000 0.000 0.420 33 c C 0.862 174.927 174.090 -0.043 0.000 1.323 33 c CA -0.129 56.176 56.329 -0.040 0.000 1.894 33 c CB -0.445 42.040 42.510 -0.042 0.000 2.681 33 c HN 0.881 9.111 8.230 -0.000 0.000 0.613 34 R N 0.762 121.228 120.500 -0.055 0.000 2.705 34 R HA 0.461 4.801 4.340 0.000 0.000 0.246 34 R C 0.114 176.369 176.300 -0.074 0.000 1.142 34 R CA -0.729 55.338 56.100 -0.056 0.000 1.114 34 R CB 0.525 30.793 30.300 -0.053 0.000 1.256 34 R HN 0.640 8.910 8.270 -0.000 0.000 0.536 35 R N 1.338 121.797 120.500 -0.068 0.000 2.640 35 R HA 0.021 4.361 4.340 0.000 0.000 0.270 35 R C -2.102 174.105 176.300 -0.154 0.000 1.024 35 R CA -0.918 55.135 56.100 -0.079 0.000 1.085 35 R CB -0.133 30.141 30.300 -0.043 0.000 0.963 35 R HN 0.336 8.606 8.270 -0.000 0.000 0.426 36 P HA -0.080 4.340 4.420 -0.000 0.000 0.264 36 P C -0.703 176.209 177.300 -0.646 0.000 1.179 36 P CA 0.561 63.398 63.100 -0.438 0.000 0.763 36 P CB 0.812 32.341 31.700 -0.284 0.000 0.806 37 S N 0.969 116.036 115.700 -1.056 0.000 2.660 37 S HA 0.204 4.674 4.470 0.000 0.000 0.264 37 S C -1.328 172.994 174.600 -0.464 0.000 1.131 37 S CA -0.835 56.933 58.200 -0.720 0.000 0.846 37 S CB 0.150 63.196 63.200 -0.257 0.000 1.151 37 S HN 0.366 8.676 8.310 -0.000 0.000 0.486 38 c N 2.110 120.723 118.600 0.022 0.000 2.218 38 c HA 0.584 5.154 4.570 0.000 0.000 0.353 38 c C 0.610 174.708 174.090 0.014 0.000 1.070 38 c CA -0.200 56.204 56.329 0.125 0.000 1.497 38 c CB -1.843 40.788 42.510 0.203 0.000 1.951 38 c HN 0.774 9.004 8.230 -0.000 0.000 0.493 39 E N 1.359 121.535 120.200 -0.040 0.000 2.301 39 E HA 0.200 4.550 4.350 0.000 0.000 0.275 39 E C -0.546 176.046 176.600 -0.014 0.000 1.030 39 E CA -0.399 55.975 56.400 -0.044 0.000 0.852 39 E CB 0.838 30.491 29.700 -0.078 0.000 1.060 39 E HN 0.715 9.075 8.360 -0.000 0.000 0.401 40 c N 5.180 123.774 118.600 -0.010 0.000 2.145 40 c HA 0.326 4.896 4.570 0.000 0.000 0.374 40 c C -0.173 173.911 174.090 -0.010 0.000 1.035 40 c CA -0.540 55.787 56.329 -0.003 0.000 1.431 40 c CB -2.142 40.368 42.510 -0.000 0.000 1.789 40 c HN 0.565 8.795 8.230 -0.000 0.000 0.483 41 S N 6.156 121.850 115.700 -0.011 0.000 2.499 41 S HA 0.380 4.850 4.470 0.000 0.000 0.279 41 S C -1.910 172.685 174.600 -0.009 0.000 1.219 41 S CA -1.037 57.155 58.200 -0.013 0.000 1.062 41 S CB 1.389 64.579 63.200 -0.017 0.000 0.978 41 S HN 0.572 8.882 8.310 -0.000 0.000 0.489 42 P HA 0.046 4.466 4.420 -0.000 0.000 0.221 42 P C 1.614 178.910 177.300 -0.007 0.000 1.150 42 P CA 0.934 64.029 63.100 -0.007 0.000 0.800 42 P CB -0.280 31.415 31.700 -0.009 0.000 0.787 43 G N -0.122 108.672 108.800 -0.009 0.000 2.471 43 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 43 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 43 G C 1.543 176.440 174.900 -0.005 0.000 1.125 43 G CA 0.191 45.286 45.100 -0.008 0.000 0.775 43 G HN 0.265 8.555 8.290 -0.000 0.000 0.548 44 R N -0.508 119.990 120.500 -0.004 0.000 2.359 44 R HA 0.277 4.617 4.340 0.000 0.000 0.231 44 R C 1.575 177.875 176.300 -0.000 0.000 0.913 44 R CA 0.439 56.538 56.100 -0.001 0.000 1.075 44 R CB 0.379 30.680 30.300 0.001 0.000 1.087 44 R HN 0.319 8.589 8.270 -0.000 0.000 0.515 45 G N 0.583 109.383 108.800 -0.001 0.000 2.157 45 G HA2 -0.220 3.740 3.960 0.000 0.000 0.248 45 G HA3 -0.220 3.740 3.960 0.000 0.000 0.248 45 G C 0.148 175.048 174.900 0.000 0.000 0.979 45 G CA -0.179 44.921 45.100 -0.000 0.000 0.650 45 G HN 0.024 8.314 8.290 -0.000 0.000 0.529 46 M N -0.274 119.326 119.600 -0.000 0.000 2.359 46 M HA 0.735 5.215 4.480 0.000 0.000 0.322 46 M C 0.619 176.918 176.300 -0.001 0.000 1.166 46 M CA -0.308 54.992 55.300 0.000 0.000 1.067 46 M CB 1.139 33.740 32.600 0.002 0.000 1.523 46 M HN 0.108 8.398 8.290 -0.000 0.000 0.467 47 R N 0.721 121.221 120.500 0.000 0.000 2.707 47 R HA 0.519 4.859 4.340 0.000 0.000 0.272 47 R C -0.841 175.459 176.300 0.001 0.000 1.011 47 R CA -0.760 55.340 56.100 -0.000 0.000 0.893 47 R CB 1.966 32.265 30.300 -0.000 0.000 1.233 47 R HN 0.673 8.943 8.270 -0.000 0.000 0.464 48 R N 0.658 121.159 120.500 0.000 0.000 2.404 48 R HA 0.349 4.689 4.340 0.000 0.000 0.291 48 R C 0.412 176.713 176.300 0.002 0.000 1.025 48 R CA -0.487 55.614 56.100 0.002 0.000 0.991 48 R CB 1.151 31.452 30.300 0.001 0.000 1.053 48 R HN 0.729 8.999 8.270 -0.000 0.000 0.479 49 T N -1.383 113.173 114.554 0.003 0.000 2.770 49 T HA 0.100 4.450 4.350 0.000 0.000 0.281 49 T C 0.970 175.672 174.700 0.003 0.000 0.981 49 T CA -0.617 61.484 62.100 0.003 0.000 0.955 49 T CB 0.633 69.503 68.868 0.004 0.000 1.060 49 T HN 0.503 8.743 8.240 -0.000 0.000 0.531 50 N N 0.555 119.256 118.700 0.003 0.000 2.457 50 N HA -0.011 4.729 4.740 0.000 0.000 0.180 50 N C 0.802 176.314 175.510 0.003 0.000 1.050 50 N CA 0.668 53.720 53.050 0.002 0.000 0.906 50 N CB 0.050 38.538 38.487 0.002 0.000 0.968 50 N HN 0.724 9.104 8.380 -0.000 0.000 0.445 51 D N -1.098 119.304 120.400 0.004 0.000 2.427 51 D HA 0.150 4.790 4.640 0.000 0.000 0.224 51 D C 0.912 177.216 176.300 0.006 0.000 1.157 51 D CA -0.082 53.921 54.000 0.005 0.000 0.828 51 D CB 0.078 40.880 40.800 0.005 0.000 0.974 51 D HN 0.171 8.541 8.370 -0.000 0.000 0.498 52 G N 1.211 110.015 108.800 0.006 0.000 2.179 52 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 52 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 52 G C 0.188 175.094 174.900 0.009 0.000 0.977 52 G CA 0.264 45.369 45.100 0.008 0.000 0.641 52 G HN 0.494 8.784 8.290 -0.000 0.000 0.533 53 K N -0.741 119.664 120.400 0.008 0.000 2.098 53 K HA 0.629 4.949 4.320 0.000 0.000 0.244 53 K C 0.022 176.627 176.600 0.009 0.000 1.014 53 K CA -0.338 55.954 56.287 0.009 0.000 0.917 53 K CB 1.378 33.883 32.500 0.009 0.000 1.072 53 K HN 0.259 8.509 8.250 -0.000 0.000 0.477 54 c N 2.770 121.377 118.600 0.010 0.000 2.264 54 c HA 0.591 5.162 4.570 0.000 0.000 0.324 54 c C -0.238 173.857 174.090 0.008 0.000 1.267 54 c CA -0.631 55.703 56.329 0.009 0.000 1.618 54 c CB -1.717 40.800 42.510 0.012 0.000 2.278 54 c HN 0.746 8.976 8.230 -0.000 0.000 0.499 55 I N 4.245 124.819 120.570 0.006 0.000 2.957 55 I HA 0.757 4.927 4.170 0.000 0.000 0.310 55 I C -2.667 173.452 176.117 0.004 0.000 1.063 55 I CA -2.726 58.577 61.300 0.005 0.000 1.033 55 I CB 1.633 39.636 38.000 0.004 0.000 1.230 55 I HN 0.262 8.472 8.210 -0.000 0.000 0.447 56 P HA 0.180 4.600 4.420 -0.000 0.000 0.279 56 P C 0.305 177.606 177.300 0.002 0.000 1.239 56 P CA -0.276 62.826 63.100 0.003 0.000 0.789 56 P CB 1.479 33.181 31.700 0.003 0.000 0.933 57 A N 3.134 125.955 122.820 0.001 0.000 1.978 57 A HA -0.205 4.115 4.320 0.000 0.000 0.220 57 A C 2.096 179.680 177.584 0.001 0.000 1.170 57 A CA 2.372 54.410 52.037 0.001 0.000 0.636 57 A CB -1.586 17.414 19.000 -0.000 0.000 0.810 57 A HN 0.622 8.772 8.150 -0.000 0.000 0.448 58 S N -0.222 115.479 115.700 0.001 0.000 2.402 58 S HA -0.213 4.257 4.470 0.000 0.000 0.229 58 S C 1.625 176.225 174.600 0.001 0.000 1.021 58 S CA 1.228 59.429 58.200 0.001 0.000 0.974 58 S CB -0.556 62.645 63.200 0.001 0.000 0.800 58 S HN 0.724 9.034 8.310 -0.000 0.000 0.484 59 Q N 0.283 120.084 119.800 0.002 0.000 2.515 59 Q HA 0.183 4.523 4.340 0.000 0.000 0.214 59 Q C 0.480 176.481 176.000 0.002 0.000 0.971 59 Q CA -0.194 55.611 55.803 0.002 0.000 0.952 59 Q CB -0.517 28.222 28.738 0.003 0.000 0.999 59 Q HN 0.530 8.800 8.270 -0.000 0.000 0.524 60 c N 1.512 120.113 118.600 0.001 0.000 2.713 60 c HA 0.219 4.789 4.570 0.000 0.000 0.330 60 c C -1.331 172.759 174.090 0.001 0.000 1.416 60 c CA -0.938 55.392 56.329 0.001 0.000 2.351 60 c CB -0.137 42.374 42.510 0.001 0.000 2.388 60 c HN 0.386 8.616 8.230 -0.000 0.000 0.729 61 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 61 P CA 0.000 63.100 63.100 0.001 0.000 0.800 61 P CB 0.000 31.701 31.700 0.001 0.000 0.726