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 1h0z_1_A DATA FIRST_RESID 1 DATA SEQUENCE ESGKATSYAE LcNEYRKLVR NGKLAcTREN DPIQGPDGKV HGNTcSMcEV DATA SEQUENCE FFQAEEEEKK KKEGESRN 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 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 1 E C 0.000 176.597 176.600 -0.005 0.000 1.382 1 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 1 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 2 S N 1.002 116.699 115.700 -0.004 0.000 2.513 2 S HA 0.462 4.928 4.470 -0.006 0.000 0.299 2 S C -0.523 174.072 174.600 -0.007 0.000 1.087 2 S CA 0.195 58.392 58.200 -0.005 0.000 1.012 2 S CB 0.622 63.821 63.200 -0.001 0.000 1.044 2 S HN 0.078 8.387 8.310 -0.003 0.000 0.485 3 G N 1.739 110.534 108.800 -0.009 0.000 2.660 3 G HA2 -0.286 3.667 3.960 -0.011 0.000 0.215 3 G HA3 -0.286 3.667 3.960 -0.011 0.000 0.215 3 G C -1.363 173.525 174.900 -0.019 0.000 1.345 3 G CA -0.339 44.753 45.100 -0.012 0.000 0.877 3 G HN 0.165 8.450 8.290 -0.009 0.000 0.549 4 K N 0.977 121.362 120.400 -0.025 0.000 2.090 4 K HA 0.290 4.590 4.320 -0.032 0.000 0.249 4 K C 1.562 178.132 176.600 -0.049 0.000 0.995 4 K CA -1.040 55.226 56.287 -0.035 0.000 0.914 4 K CB 0.838 33.317 32.500 -0.035 0.000 1.057 4 K HN 0.195 8.432 8.250 -0.022 0.000 0.462 5 A N 1.684 124.468 122.820 -0.062 0.000 2.024 5 A HA -0.242 4.030 4.320 -0.079 0.000 0.220 5 A C -0.277 177.231 177.584 -0.127 0.000 1.164 5 A CA 1.526 53.510 52.037 -0.090 0.000 0.643 5 A CB -0.657 18.286 19.000 -0.095 0.000 0.806 5 A HN 0.388 8.505 8.150 -0.055 0.000 0.451 6 T N -3.533 110.954 114.554 -0.112 0.000 0.541 6 T HA -0.349 3.943 4.350 -0.098 0.000 0.774 6 T C -1.083 173.478 174.700 -0.231 0.000 0.992 6 T CA 1.123 63.146 62.100 -0.129 0.000 4.077 6 T CB 0.191 69.000 68.868 -0.098 0.000 2.303 6 T HN -0.217 7.942 8.240 -0.086 0.030 0.398 7 S N 0.842 116.398 115.700 -0.239 0.000 2.575 7 S HA 0.181 4.290 4.470 -0.601 0.000 0.278 7 S C 0.637 175.035 174.600 -0.337 0.000 1.139 7 S CA -1.474 56.498 58.200 -0.381 0.000 0.954 7 S CB 1.629 64.695 63.200 -0.224 0.000 1.054 7 S HN 0.001 8.218 8.310 -0.156 0.000 0.483 8 Y N 7.785 127.862 120.300 -0.372 0.000 2.040 8 Y HA -0.419 3.874 4.550 -0.429 0.000 0.275 8 Y C 1.775 177.408 175.900 -0.445 0.000 1.171 8 Y CA 2.919 60.650 58.100 -0.615 0.000 1.123 8 Y CB -1.139 36.538 38.460 -1.305 0.000 0.963 8 Y HN 0.684 8.163 8.280 -1.336 0.000 0.493 9 A N -3.367 119.335 122.820 -0.197 0.000 2.054 9 A HA -0.389 4.272 4.320 0.568 0.000 0.223 9 A C 0.772 178.438 177.584 0.137 0.000 1.169 9 A CA 2.645 54.815 52.037 0.222 0.000 0.655 9 A CB -0.825 18.305 19.000 0.217 0.000 0.812 9 A HN 0.373 8.317 8.150 -0.344 0.000 0.462 10 E N -3.901 116.321 120.200 0.035 0.000 2.290 10 E HA -0.073 4.316 4.350 0.065 0.000 0.197 10 E C 1.980 178.606 176.600 0.044 0.000 0.948 10 E CA 1.011 57.433 56.400 0.037 0.000 0.895 10 E CB 0.572 30.267 29.700 -0.009 0.000 0.865 10 E HN -0.273 7.879 8.360 -0.040 0.185 0.486 11 L N 0.306 121.548 121.223 0.032 0.000 2.007 11 L HA -0.176 4.193 4.340 0.048 0.000 0.205 11 L C 1.772 178.725 176.870 0.138 0.000 1.073 11 L CA 3.580 58.461 54.840 0.067 0.000 0.744 11 L CB 0.475 42.580 42.059 0.078 0.000 0.898 11 L HN 0.512 8.522 8.230 -0.009 0.214 0.435 12 c N -1.743 116.954 118.600 0.161 0.000 2.430 12 c HA -0.146 4.773 4.570 0.581 0.000 0.288 12 c C 2.408 176.732 174.090 0.389 0.000 1.448 12 c CA 1.935 58.453 56.329 0.315 0.000 1.784 12 c CB -2.834 39.703 42.510 0.045 0.000 1.776 12 c HN 0.106 8.278 8.230 0.084 0.108 0.547 13 N N 2.089 120.947 118.700 0.262 0.000 2.049 13 N HA -0.431 4.526 4.740 0.361 0.000 0.198 13 N C 1.723 177.355 175.510 0.202 0.000 1.030 13 N CA 3.500 56.709 53.050 0.263 0.000 0.870 13 N CB -0.553 38.020 38.487 0.143 0.000 1.045 13 N HN -0.168 8.224 8.380 0.187 0.100 0.434 14 E N -0.271 119.952 120.200 0.038 0.000 2.333 14 E HA -0.307 3.993 4.350 -0.083 0.000 0.200 14 E C 2.148 178.628 176.600 -0.200 0.000 1.010 14 E CA 2.486 58.797 56.400 -0.149 0.000 0.841 14 E CB -0.132 29.371 29.700 -0.330 0.000 0.757 14 E HN -0.448 7.930 8.360 0.030 0.000 0.508 15 Y N -2.946 117.499 120.300 0.242 0.000 2.466 15 Y HA 0.081 4.712 4.550 0.134 0.000 0.272 15 Y C 0.910 176.880 175.900 0.116 0.000 1.169 15 Y CA 0.620 58.868 58.100 0.246 0.000 1.285 15 Y CB -0.340 38.385 38.460 0.442 0.000 1.078 15 Y HN 0.258 8.519 8.280 0.321 0.212 0.523 16 R N -1.342 119.329 120.500 0.284 0.000 2.148 16 R HA -0.358 3.700 4.340 -0.471 0.000 0.227 16 R C 0.608 176.855 176.300 -0.088 0.000 1.103 16 R CA 3.386 59.473 56.100 -0.021 0.000 0.983 16 R CB -0.128 30.276 30.300 0.173 0.000 0.874 16 R HN 0.316 8.597 8.270 0.359 0.203 0.451 17 K N -4.625 115.767 120.400 -0.013 0.000 2.362 17 K HA -0.207 4.093 4.320 -0.034 0.000 0.200 17 K C 0.991 177.568 176.600 -0.039 0.000 1.046 17 K CA 1.520 57.791 56.287 -0.027 0.000 0.952 17 K CB -0.375 32.118 32.500 -0.011 0.000 0.753 17 K HN -0.271 7.973 8.250 0.031 0.025 0.466 18 L N -5.045 116.158 121.223 -0.033 0.000 2.253 18 L HA 0.048 4.378 4.340 -0.017 0.000 0.205 18 L C 0.605 177.403 176.870 -0.120 0.000 1.078 18 L CA 0.435 55.257 54.840 -0.030 0.000 0.805 18 L CB 0.541 42.640 42.059 0.067 0.000 0.963 18 L HN -0.605 7.440 8.230 -0.011 0.179 0.459 19 V N -1.561 118.194 119.914 -0.266 0.000 2.425 19 V HA -0.250 3.875 4.120 -0.285 -0.176 0.276 19 V C 0.256 176.209 176.094 -0.235 0.000 1.017 19 V CA 0.782 62.861 62.300 -0.368 0.000 1.062 19 V CB -1.572 29.740 31.823 -0.852 0.000 0.997 19 V HN -0.630 7.292 8.190 -0.313 0.081 0.476 20 R N 7.440 127.848 120.500 -0.154 0.000 2.029 20 R HA -0.091 4.192 4.340 -0.095 0.000 0.210 20 R C 0.889 177.129 176.300 -0.100 0.000 1.272 20 R CA 1.554 57.592 56.100 -0.104 0.000 0.998 20 R CB 0.551 30.808 30.300 -0.071 0.000 0.823 20 R HN -0.245 7.942 8.270 -0.139 0.000 0.481 21 N N -0.670 117.982 118.700 -0.080 0.000 2.558 21 N HA 0.033 4.736 4.740 -0.063 0.000 0.281 21 N C -0.019 175.449 175.510 -0.069 0.000 1.219 21 N CA -0.497 52.514 53.050 -0.065 0.000 0.942 21 N CB -0.523 37.937 38.487 -0.045 0.000 1.241 21 N HN -0.192 8.144 8.380 -0.072 0.000 0.511 22 G N -2.620 106.119 108.800 -0.103 0.000 2.179 22 G HA2 -0.348 3.578 3.960 -0.057 0.000 0.220 22 G HA3 -0.348 3.550 3.960 -0.104 0.000 0.220 22 G C -1.161 173.688 174.900 -0.086 0.000 0.990 22 G CA -0.427 44.620 45.100 -0.089 0.000 0.646 22 G HN 0.032 8.158 8.290 -0.139 0.080 0.517 23 K N 0.245 120.583 120.400 -0.102 0.000 2.367 23 K HA 0.220 4.511 4.320 -0.050 0.000 0.263 23 K C -1.904 174.629 176.600 -0.111 0.000 1.000 23 K CA -1.397 54.844 56.287 -0.077 0.000 0.891 23 K CB 0.714 33.182 32.500 -0.054 0.000 1.117 23 K HN -0.358 7.770 8.250 -0.112 0.055 0.443 24 L N 6.673 127.839 121.223 -0.095 0.000 2.357 24 L HA 0.162 4.404 4.340 -0.164 0.000 0.273 24 L C -1.769 175.080 176.870 -0.034 0.000 1.080 24 L CA -0.188 54.593 54.840 -0.099 0.000 0.803 24 L CB 2.314 44.361 42.059 -0.020 0.000 1.174 24 L HN 0.153 8.355 8.230 -0.047 0.000 0.443 25 A N 3.925 126.735 122.820 -0.017 0.000 2.547 25 A HA 0.331 4.796 4.320 -0.006 -0.149 0.298 25 A C -2.168 175.434 177.584 0.030 0.000 1.062 25 A CA -0.844 51.192 52.037 -0.000 0.000 0.748 25 A CB 1.509 20.504 19.000 -0.008 0.000 1.288 25 A HN -0.274 7.869 8.150 -0.013 0.000 0.396 26 c N 1.444 120.067 118.600 0.039 0.000 3.295 26 c HA 0.675 5.288 4.570 0.072 0.000 0.370 26 c C -0.558 173.563 174.090 0.052 0.000 1.974 26 c CA -2.038 54.335 56.329 0.074 0.000 1.282 26 c CB 1.506 44.107 42.510 0.152 0.000 2.380 26 c HN 0.575 8.816 8.230 0.018 0.000 0.443 27 T N 0.257 114.849 114.554 0.062 0.000 2.625 27 T HA -0.189 4.182 4.350 0.034 0.000 0.357 27 T C 0.596 175.320 174.700 0.039 0.000 1.053 27 T CA 0.285 62.411 62.100 0.044 0.000 1.037 27 T CB 0.590 69.487 68.868 0.048 0.000 1.123 27 T HN 0.041 8.329 8.240 0.080 0.000 0.520 28 R N 1.170 121.689 120.500 0.032 0.000 4.017 28 R HA 0.012 4.366 4.340 0.024 0.000 0.272 28 R C -0.739 175.579 176.300 0.031 0.000 1.516 28 R CA -0.857 55.259 56.100 0.026 0.000 1.519 28 R CB -0.712 29.600 30.300 0.020 0.000 1.422 28 R HN 0.214 8.502 8.270 0.030 0.000 0.719 29 E N 0.281 120.505 120.200 0.041 0.000 2.508 29 E HA -0.223 4.154 4.350 0.046 0.000 0.266 29 E C -0.082 176.539 176.600 0.035 0.000 1.010 29 E CA 0.533 56.961 56.400 0.046 0.000 0.955 29 E CB 0.647 30.386 29.700 0.064 0.000 0.946 29 E HN -0.273 8.063 8.360 0.047 0.052 0.454 30 N N 4.232 122.952 118.700 0.032 0.000 3.271 30 N HA 0.069 4.823 4.740 0.024 0.000 0.303 30 N C -1.464 174.063 175.510 0.028 0.000 1.415 30 N CA 0.012 53.078 53.050 0.026 0.000 1.159 30 N CB -0.758 37.742 38.487 0.022 0.000 1.432 30 N HN 0.372 8.773 8.380 0.034 0.000 0.521 31 D N 1.048 121.467 120.400 0.032 0.000 2.527 31 D HA 0.279 4.936 4.640 0.028 0.000 0.242 31 D C -2.360 173.961 176.300 0.035 0.000 1.285 31 D CA -1.949 52.071 54.000 0.033 0.000 0.886 31 D CB 1.712 42.536 40.800 0.040 0.000 1.402 31 D HN -0.663 7.674 8.370 0.033 0.053 0.528 32 P HA 0.100 4.832 4.420 0.045 -0.284 0.268 32 P C -1.269 176.058 177.300 0.044 0.000 1.204 32 P CA -0.284 62.839 63.100 0.037 0.000 0.768 32 P CB 0.520 32.233 31.700 0.023 0.000 0.842 33 I N -0.487 120.123 120.570 0.067 0.000 3.567 33 I HA 0.425 4.626 4.170 0.051 0.000 0.302 33 I C -2.101 174.088 176.117 0.121 0.000 1.158 33 I CA -2.888 58.455 61.300 0.071 0.000 1.027 33 I CB 2.458 40.492 38.000 0.057 0.000 1.363 33 I HN -0.380 7.884 8.210 0.089 0.000 0.480 34 Q N -2.296 117.574 119.800 0.117 0.000 2.359 34 Q HA 0.723 5.325 4.340 0.183 -0.152 0.275 34 Q C -0.210 175.892 176.000 0.171 0.000 1.082 34 Q CA -1.498 54.400 55.803 0.157 0.000 0.849 34 Q CB 2.945 31.725 28.738 0.070 0.000 1.377 34 Q HN 0.082 8.399 8.270 0.079 0.000 0.452 35 G N -1.180 107.763 108.800 0.237 0.000 2.788 35 G HA2 0.607 4.620 3.960 0.089 0.000 0.293 35 G HA3 0.607 4.485 3.960 -0.137 0.000 0.293 35 G C -2.031 172.875 174.900 0.011 0.000 1.305 35 G CA -2.065 43.060 45.100 0.041 0.000 1.005 35 G HN 0.233 8.686 8.290 0.273 0.000 0.496 36 P HA -0.090 4.387 4.420 0.096 0.000 0.225 36 P C -1.107 176.211 177.300 0.030 0.000 1.148 36 P CA 1.032 64.129 63.100 -0.005 0.000 0.779 36 P CB 0.014 31.664 31.700 -0.083 0.000 0.780 37 D N -3.833 116.587 120.400 0.033 0.000 2.325 37 D HA -0.073 4.587 4.640 0.034 0.000 0.234 37 D C 1.354 177.672 176.300 0.031 0.000 1.122 37 D CA -1.175 52.849 54.000 0.040 0.000 0.850 37 D CB -2.019 38.812 40.800 0.052 0.000 0.921 37 D HN -0.406 7.934 8.370 0.037 0.053 0.513 38 G N -0.123 108.700 108.800 0.037 0.000 2.212 38 G HA2 -0.451 3.516 3.960 0.013 0.000 0.267 38 G HA3 -0.451 3.524 3.960 0.026 0.000 0.267 38 G C -0.817 174.077 174.900 -0.009 0.000 1.002 38 G CA 1.032 46.143 45.100 0.019 0.000 0.729 38 G HN -0.287 7.920 8.290 0.048 0.111 0.517 39 K N -0.661 119.726 120.400 -0.021 0.000 2.208 39 K HA 0.361 4.608 4.320 -0.123 0.000 0.247 39 K C -1.448 174.965 176.600 -0.312 0.000 0.953 39 K CA -1.597 54.598 56.287 -0.154 0.000 0.837 39 K CB 2.946 35.336 32.500 -0.184 0.000 1.131 39 K HN 0.088 8.750 8.250 0.040 -0.387 0.431 40 V N 2.795 122.501 119.914 -0.347 0.000 2.904 40 V HA 0.483 4.719 4.120 -0.112 -0.183 0.305 40 V C 0.254 175.970 176.094 -0.630 0.000 1.067 40 V CA -1.078 61.041 62.300 -0.302 0.000 1.044 40 V CB 1.352 33.095 31.823 -0.133 0.000 1.050 40 V HN 0.240 8.274 8.190 -0.259 0.000 0.475 41 H N 1.531 120.583 119.070 -0.030 0.000 2.906 41 H HA 0.328 4.866 4.556 -0.031 0.000 0.337 41 H C -0.107 175.205 175.328 -0.027 0.000 1.257 41 H CA -1.320 54.708 56.048 -0.034 0.000 1.192 41 H CB 3.857 33.588 29.762 -0.051 0.000 1.912 41 H HN 0.139 8.470 8.280 0.085 0.000 0.573 42 G N -1.041 107.820 108.800 0.101 0.000 2.424 42 G HA2 -0.327 3.653 3.960 0.034 0.000 0.214 42 G HA3 -0.327 3.651 3.960 0.031 0.000 0.214 42 G C -1.621 173.305 174.900 0.042 0.000 1.202 42 G CA 1.140 46.267 45.100 0.046 0.000 0.793 42 G HN 0.153 8.516 8.290 0.122 0.000 0.534 43 N N -2.531 116.186 118.700 0.029 0.000 3.201 43 N HA 0.173 4.928 4.740 0.025 0.000 0.344 43 N C 0.870 176.357 175.510 -0.037 0.000 1.465 43 N CA -1.672 51.383 53.050 0.008 0.000 0.731 43 N CB 0.817 39.304 38.487 0.001 0.000 1.677 43 N HN -0.637 7.758 8.380 0.025 0.000 0.631 44 T N 0.690 115.214 114.554 -0.049 0.000 2.904 44 T HA -0.055 4.244 4.350 -0.085 0.000 0.267 44 T C 1.236 175.668 174.700 -0.448 0.000 1.059 44 T CA 3.596 65.626 62.100 -0.117 0.000 1.137 44 T CB -0.197 68.729 68.868 0.097 0.000 0.879 44 T HN 0.380 8.623 8.240 0.005 0.000 0.467 45 c N 0.587 118.856 118.600 -0.552 0.000 2.462 45 c HA -0.130 3.617 4.570 -1.371 0.000 0.278 45 c C 1.976 175.859 174.090 -0.344 0.000 1.253 45 c CA 3.411 59.303 56.329 -0.728 0.000 1.713 45 c CB -1.897 40.379 42.510 -0.391 0.000 2.049 45 c HN 0.333 8.362 8.230 -0.305 0.018 0.477 46 S N 1.155 116.738 115.700 -0.196 0.000 2.380 46 S HA -0.376 4.462 4.470 -0.059 -0.403 0.229 46 S C 2.076 176.526 174.600 -0.250 0.000 1.043 46 S CA 3.488 61.625 58.200 -0.106 0.000 1.038 46 S CB -0.451 62.753 63.200 0.006 0.000 0.872 46 S HN 0.041 8.612 8.310 -0.160 -0.357 0.456 47 M N -0.278 119.057 119.600 -0.442 0.000 2.229 47 M HA -0.178 3.373 4.480 -1.548 0.000 0.264 47 M C 1.343 177.365 176.300 -0.464 0.000 1.063 47 M CA 2.663 57.481 55.300 -0.803 0.000 1.114 47 M CB -0.588 31.654 32.600 -0.596 0.000 1.387 47 M HN -0.578 7.513 8.290 -0.323 0.005 0.420 48 c N -0.601 117.803 118.600 -0.326 0.000 2.495 48 c HA -0.046 4.404 4.570 -0.201 0.000 0.275 48 c C 2.335 176.445 174.090 0.033 0.000 1.392 48 c CA 1.375 57.598 56.329 -0.177 0.000 1.766 48 c CB -1.634 40.773 42.510 -0.173 0.000 1.933 48 c HN 0.312 8.155 8.230 -0.376 0.162 0.519 49 E N 1.488 121.707 120.200 0.031 0.000 2.072 49 E HA -0.367 4.152 4.350 0.281 0.000 0.191 49 E C 2.311 178.956 176.600 0.075 0.000 0.985 49 E CA 3.429 59.904 56.400 0.125 0.000 0.801 49 E CB -0.212 29.507 29.700 0.032 0.000 0.750 49 E HN 0.474 8.532 8.360 -0.096 0.245 0.452 50 V N -1.784 118.130 119.914 0.000 0.000 2.343 50 V HA -0.377 3.761 4.120 0.030 0.000 0.247 50 V C 1.120 177.231 176.094 0.028 0.000 1.051 50 V CA 3.557 65.865 62.300 0.014 0.000 1.036 50 V CB -1.182 30.641 31.823 0.000 0.000 0.654 50 V HN -0.690 7.462 8.190 -0.062 0.000 0.451 51 F N 2.340 122.176 119.950 -0.190 0.000 2.146 51 F HA -0.288 4.141 4.527 -0.164 0.000 0.298 51 F C 1.152 176.875 175.800 -0.128 0.000 1.096 51 F CA 2.562 60.427 58.000 -0.226 0.000 1.275 51 F CB -0.036 38.712 39.000 -0.421 0.000 1.008 51 F HN -0.980 7.329 8.300 0.015 0.000 0.480 52 F N -0.256 119.467 119.950 -0.378 0.000 2.171 52 F HA -0.269 4.012 4.527 -0.688 -0.166 0.300 52 F C 2.442 178.077 175.800 -0.275 0.000 1.090 52 F CA 1.872 59.614 58.000 -0.430 0.000 1.293 52 F CB -0.509 38.377 39.000 -0.190 0.000 1.013 52 F HN 0.131 8.178 8.300 -0.137 0.171 0.486 53 Q N 0.121 119.943 119.800 0.037 0.000 2.030 53 Q HA -0.454 3.892 4.340 0.010 0.000 0.204 53 Q C 2.737 178.721 176.000 -0.026 0.000 0.986 53 Q CA 3.156 58.963 55.803 0.007 0.000 0.843 53 Q CB 0.115 28.863 28.738 0.018 0.000 0.904 53 Q HN 0.419 8.527 8.270 0.062 0.199 0.420 54 A N -0.993 121.804 122.820 -0.038 0.000 1.958 54 A HA -0.342 3.977 4.320 -0.001 0.000 0.221 54 A C 1.598 179.151 177.584 -0.051 0.000 1.178 54 A CA 3.429 55.452 52.037 -0.024 0.000 0.642 54 A CB -0.946 18.063 19.000 0.014 0.000 0.816 54 A HN -0.305 7.825 8.150 -0.033 0.000 0.453 55 E N -3.209 116.915 120.200 -0.127 0.000 2.338 55 E HA -0.306 4.001 4.350 -0.072 0.000 0.197 55 E C 2.009 178.583 176.600 -0.044 0.000 1.007 55 E CA 2.263 58.601 56.400 -0.103 0.000 0.849 55 E CB -0.412 29.176 29.700 -0.187 0.000 0.774 55 E HN -0.356 7.767 8.360 -0.206 0.113 0.506 56 E N -0.934 119.245 120.200 -0.035 0.000 2.150 56 E HA -0.292 4.043 4.350 -0.024 0.000 0.193 56 E C 1.601 178.193 176.600 -0.014 0.000 0.985 56 E CA 2.604 58.991 56.400 -0.022 0.000 0.814 56 E CB -0.033 29.655 29.700 -0.019 0.000 0.752 56 E HN 0.249 8.386 8.360 -0.041 0.199 0.466 57 E N -1.760 118.434 120.200 -0.010 0.000 2.051 57 E HA -0.254 4.094 4.350 -0.002 0.000 0.192 57 E C 2.759 179.358 176.600 -0.001 0.000 0.991 57 E CA 2.476 58.875 56.400 -0.003 0.000 0.799 57 E CB -0.530 29.171 29.700 0.002 0.000 0.748 57 E HN -0.735 7.598 8.360 -0.013 0.019 0.449 58 E N -1.320 118.879 120.200 -0.000 0.000 2.147 58 E HA -0.296 4.058 4.350 0.008 0.000 0.199 58 E C 2.247 178.848 176.600 0.002 0.000 1.005 58 E CA 2.886 59.289 56.400 0.004 0.000 0.810 58 E CB -0.722 28.982 29.700 0.007 0.000 0.736 58 E HN -0.333 8.025 8.360 -0.003 0.000 0.460 59 K N -4.657 115.741 120.400 -0.003 0.000 2.504 59 K HA -0.223 4.096 4.320 -0.001 0.000 0.195 59 K C 0.921 177.519 176.600 -0.003 0.000 1.036 59 K CA 1.139 57.424 56.287 -0.004 0.000 0.984 59 K CB -0.472 32.023 32.500 -0.009 0.000 0.788 59 K HN -0.664 7.472 8.250 -0.006 0.111 0.488 60 K N -3.349 117.050 120.400 -0.003 0.000 2.127 60 K HA -0.325 3.993 4.320 -0.003 0.000 0.208 60 K C 0.750 177.350 176.600 -0.001 0.000 1.047 60 K CA 1.761 58.047 56.287 -0.002 0.000 0.927 60 K CB -0.311 32.189 32.500 0.000 0.000 0.716 60 K HN 0.043 8.067 8.250 -0.002 0.225 0.450 61 K N 0.576 120.977 120.400 0.001 0.000 2.412 61 K HA -0.121 4.200 4.320 0.001 0.000 0.281 61 K C -0.388 176.212 176.600 0.000 0.000 1.027 61 K CA 0.418 56.706 56.287 0.001 0.000 0.989 61 K CB 0.279 32.781 32.500 0.003 0.000 0.935 61 K HN -0.638 7.598 8.250 0.002 0.014 0.475 62 K N 3.153 123.553 120.400 -0.000 0.000 2.110 62 K HA 0.100 4.420 4.320 -0.002 0.000 0.263 62 K C 1.196 177.796 176.600 0.000 0.000 0.975 62 K CA -0.659 55.627 56.287 -0.001 0.000 0.895 62 K CB 0.905 33.404 32.500 -0.001 0.000 1.060 62 K HN 0.051 8.301 8.250 0.000 0.000 0.448 63 E N 0.220 120.420 120.200 -0.000 0.000 2.333 63 E HA -0.181 4.170 4.350 0.001 0.000 0.198 63 E C -0.333 176.267 176.600 0.000 0.000 1.007 63 E CA 1.185 57.585 56.400 0.000 0.000 0.845 63 E CB 0.196 29.896 29.700 0.000 0.000 0.766 63 E HN 0.367 8.726 8.360 -0.001 0.000 0.507 64 G N -2.744 106.056 108.800 -0.000 0.000 2.489 64 G HA2 0.011 3.971 3.960 -0.000 0.000 0.305 64 G HA3 0.011 3.971 3.960 0.000 0.000 0.305 64 G C -2.160 172.740 174.900 -0.000 0.000 1.311 64 G CA -0.735 44.365 45.100 -0.000 0.000 0.813 64 G HN -0.602 7.634 8.290 -0.001 0.054 0.480 65 E N -0.414 119.786 120.200 -0.000 0.000 2.301 65 E HA 0.089 4.439 4.350 -0.001 0.000 0.275 65 E C 1.251 177.851 176.600 -0.001 0.000 1.030 65 E CA -0.622 55.777 56.400 -0.001 0.000 0.852 65 E CB 0.789 30.489 29.700 -0.000 0.000 1.060 65 E HN 0.205 8.564 8.360 -0.000 0.000 0.401 66 S N 5.525 121.224 115.700 -0.002 0.000 2.469 66 S HA -0.121 4.348 4.470 -0.002 0.000 0.238 66 S C 0.727 175.326 174.600 -0.002 0.000 0.998 66 S CA 2.014 60.213 58.200 -0.002 0.000 0.957 66 S CB 0.197 63.395 63.200 -0.002 0.000 0.764 66 S HN 0.578 8.887 8.310 -0.001 0.000 0.514 67 R N -1.004 119.495 120.500 -0.001 0.000 2.127 67 R HA -0.017 4.322 4.340 -0.001 0.000 0.217 67 R C 0.031 176.331 176.300 -0.001 0.000 1.074 67 R CA 0.016 56.115 56.100 -0.001 0.000 0.991 67 R CB 0.148 30.447 30.300 -0.001 0.000 0.895 67 R HN -0.101 8.115 8.270 -0.001 0.053 0.450 68 N N 0.000 118.699 118.700 -0.001 0.000 0.000 68 N HA 0.000 4.740 4.740 -0.001 0.000 0.000 68 N CA 0.000 53.050 53.050 -0.001 0.000 0.000 68 N CB 0.000 38.486 38.487 -0.001 0.000 0.000 68 N HN 0.000 8.274 8.380 -0.001 0.105 0.000