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 2ddj_1_A DATA FIRST_RESID 1 DATA SEQUENCE EAEAEFTDAc VLPAVQGPcR GWEPRWAYSP LLQQcHPFVY GGcEGNGNNF DATA SEQUENCE HSREScEDAc PVVDHHHHHH 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 4.248 4.350 -0.170 0.000 0.000 1 E C 0.000 176.411 176.600 -0.315 0.000 0.000 1 E CA 0.000 56.249 56.400 -0.252 0.000 0.000 1 E CB 0.000 29.474 29.700 -0.376 0.000 0.000 2 A N 1.585 124.112 122.820 -0.488 0.000 2.505 2 A HA -0.092 4.023 4.320 -0.342 0.000 0.271 2 A C 0.388 177.677 177.584 -0.491 0.000 1.112 2 A CA 0.764 52.475 52.037 -0.544 0.000 0.781 2 A CB -0.016 18.403 19.000 -0.968 0.000 1.059 2 A HN 0.284 8.076 8.150 -0.597 0.000 0.508 3 E N 2.648 122.678 120.200 -0.282 0.000 2.265 3 E HA -0.354 3.770 4.350 -0.377 0.000 0.196 3 E C 0.731 177.311 176.600 -0.033 0.000 0.996 3 E CA 0.968 57.273 56.400 -0.159 0.000 0.832 3 E CB 0.128 29.842 29.700 0.023 0.000 0.756 3 E HN 0.389 8.630 8.360 -0.198 0.000 0.491 4 A N 0.888 123.696 122.820 -0.020 0.000 3.077 4 A HA -0.222 4.202 4.320 0.173 0.000 0.295 4 A C 0.069 177.767 177.584 0.190 0.000 1.844 4 A CA 1.070 53.180 52.037 0.121 0.000 1.214 4 A CB -1.385 17.700 19.000 0.142 0.000 0.846 4 A HN -0.043 7.984 8.150 -0.098 0.063 0.559 5 E N 0.775 121.121 120.200 0.243 0.000 2.299 5 E HA -0.071 4.397 4.350 0.196 0.000 0.193 5 E C 1.485 178.315 176.600 0.383 0.000 0.998 5 E CA 0.419 56.990 56.400 0.286 0.000 0.851 5 E CB 0.504 30.398 29.700 0.323 0.000 0.795 5 E HN -0.167 8.287 8.360 0.232 0.045 0.492 6 F N 1.301 121.370 119.950 0.198 0.000 2.290 6 F HA -0.186 4.445 4.527 0.174 0.000 0.282 6 F C -0.291 175.606 175.800 0.161 0.000 1.251 6 F CA 0.713 58.812 58.000 0.165 0.000 1.269 6 F CB 0.695 39.762 39.000 0.111 0.000 1.455 6 F HN -0.534 7.964 8.300 0.423 0.055 0.501 7 T N 3.294 117.142 114.554 -1.176 0.000 2.891 7 T HA -0.272 3.841 4.350 -0.396 0.000 0.258 7 T C -1.111 173.473 174.700 -0.193 0.000 0.942 7 T CA 1.130 62.816 62.100 -0.690 0.000 1.200 7 T CB -1.328 66.976 68.868 -0.940 0.000 0.922 7 T HN -0.024 6.142 8.240 -3.458 0.000 0.585 8 D N 6.096 126.486 120.400 -0.018 0.000 2.389 8 D HA -0.000 4.750 4.640 0.184 0.000 0.247 8 D C 1.094 177.456 176.300 0.105 0.000 1.128 8 D CA -0.277 53.797 54.000 0.123 0.000 0.884 8 D CB 1.916 42.846 40.800 0.217 0.000 1.194 8 D HN -0.548 7.788 8.370 -0.038 0.011 0.441 9 A N 6.166 129.092 122.820 0.177 0.000 1.917 9 A HA -0.350 4.073 4.320 0.172 0.000 0.219 9 A C 1.172 178.862 177.584 0.176 0.000 1.182 9 A CA 3.147 55.314 52.037 0.216 0.000 0.633 9 A CB -0.205 19.042 19.000 0.412 0.000 0.819 9 A HN 0.529 8.810 8.150 0.219 0.000 0.448 10 c N -3.624 115.016 118.600 0.067 0.000 2.410 10 c HA -0.270 4.160 4.570 -0.233 0.000 0.281 10 c C 1.190 175.328 174.090 0.080 0.000 1.318 10 c CA 2.474 58.731 56.329 -0.120 0.000 1.776 10 c CB -1.312 40.970 42.510 -0.381 0.000 1.942 10 c HN -0.373 8.262 8.230 0.103 -0.344 0.508 11 V N -3.284 116.642 119.914 0.020 0.000 3.650 11 V HA -0.031 4.081 4.120 -0.013 0.000 0.271 11 V C -0.172 175.925 176.094 0.005 0.000 1.281 11 V CA 0.259 62.542 62.300 -0.029 0.000 1.120 11 V CB 0.684 32.411 31.823 -0.159 0.000 0.856 11 V HN -0.532 7.502 8.190 0.028 0.173 0.443 12 L N 0.674 121.920 121.223 0.038 0.000 2.331 12 L HA 0.454 4.788 4.340 -0.010 0.000 0.275 12 L C -2.311 174.570 176.870 0.017 0.000 1.022 12 L CA -3.187 51.662 54.840 0.015 0.000 0.812 12 L CB 1.679 43.744 42.059 0.010 0.000 1.257 12 L HN -0.456 7.646 8.230 0.084 0.178 0.435 13 P HA 0.110 4.494 4.420 -0.060 0.000 0.273 13 P C -1.132 176.102 177.300 -0.110 0.000 1.250 13 P CA -0.872 62.194 63.100 -0.056 0.000 0.793 13 P CB 0.792 32.464 31.700 -0.047 0.000 1.011 14 A N -0.798 121.878 122.820 -0.240 0.000 2.445 14 A HA -0.048 3.997 4.320 -0.458 0.000 0.242 14 A C -0.252 177.207 177.584 -0.207 0.000 1.075 14 A CA -0.027 51.725 52.037 -0.475 0.000 0.777 14 A CB 0.750 19.122 19.000 -1.047 0.000 1.013 14 A HN 0.100 8.120 8.150 -0.216 0.000 0.493 15 V N 1.233 121.120 119.914 -0.046 0.000 2.588 15 V HA 0.108 4.304 4.120 0.126 0.000 0.304 15 V C -0.150 176.217 176.094 0.454 0.000 1.042 15 V CA -0.918 61.481 62.300 0.166 0.000 0.877 15 V CB 2.350 34.259 31.823 0.144 0.000 0.996 15 V HN 0.264 8.417 8.190 -0.062 0.000 0.425 16 Q N 5.590 125.652 119.800 0.436 0.000 2.123 16 Q HA -0.121 4.667 4.340 0.746 0.000 0.196 16 Q C 0.133 176.357 176.000 0.374 0.000 0.958 16 Q CA 1.138 57.254 55.803 0.521 0.000 0.841 16 Q CB 1.164 30.153 28.738 0.418 0.000 0.915 16 Q HN 0.517 8.962 8.270 0.291 0.000 0.455 17 G N -4.111 104.846 108.800 0.261 0.000 2.603 17 G HA2 -0.146 3.947 3.960 0.161 0.000 0.686 17 G HA3 -0.146 3.958 3.960 0.118 -0.073 0.686 17 G C -2.187 172.769 174.900 0.093 0.000 1.286 17 G CA -0.962 44.231 45.100 0.156 0.000 0.871 17 G HN -0.329 8.106 8.290 0.241 0.000 0.568 18 P HA 0.174 4.622 4.420 0.048 0.000 0.236 18 P C 0.082 177.363 177.300 -0.031 0.000 1.177 18 P CA 0.582 63.695 63.100 0.021 0.000 0.773 18 P CB 0.658 32.366 31.700 0.013 0.000 0.878 19 c N 0.596 119.136 118.600 -0.100 0.000 2.705 19 c HA 0.036 4.503 4.570 -0.173 0.000 0.311 19 c C 0.917 174.789 174.090 -0.363 0.000 1.576 19 c CA 0.351 56.549 56.329 -0.218 0.000 2.161 19 c CB 0.566 42.914 42.510 -0.271 0.000 2.032 19 c HN -0.353 7.768 8.230 -0.090 0.055 0.616 20 R N -0.118 120.033 120.500 -0.582 0.000 2.541 20 R HA 0.193 3.635 4.340 -1.498 0.000 0.332 20 R C -0.012 175.378 176.300 -1.517 0.000 0.951 20 R CA -0.270 55.226 56.100 -1.006 0.000 1.136 20 R CB 0.471 30.515 30.300 -0.427 0.000 1.449 20 R HN 0.341 8.323 8.270 -0.481 0.000 0.531 21 G N -1.147 107.030 108.800 -1.038 0.000 2.539 21 G HA2 0.016 3.543 3.960 -0.722 0.000 0.258 21 G HA3 0.016 3.681 3.960 -0.492 0.000 0.258 21 G C -2.235 172.133 174.900 -0.886 0.000 1.202 21 G CA -0.112 44.509 45.100 -0.797 0.000 0.851 21 G HN -0.260 7.535 8.290 -0.826 0.000 0.556 22 W N -1.418 119.826 121.300 -0.094 0.000 2.715 22 W HA 0.638 5.423 4.660 -0.127 -0.201 0.331 22 W C -1.201 175.265 176.519 -0.088 0.000 1.031 22 W CA -1.807 55.480 57.345 -0.096 0.000 1.237 22 W CB 3.233 32.657 29.460 -0.061 0.000 1.378 22 W HN 0.017 8.114 8.180 -0.138 0.000 0.454 23 E N 3.977 124.263 120.200 0.142 0.000 2.241 23 E HA 0.583 4.981 4.350 0.081 0.000 0.263 23 E C -2.439 174.197 176.600 0.059 0.000 0.882 23 E CA -3.894 52.560 56.400 0.090 0.000 0.769 23 E CB 3.041 32.784 29.700 0.071 0.000 1.185 23 E HN 0.762 9.113 8.360 0.164 0.108 0.415 24 P HA 0.501 4.995 4.420 -0.213 -0.202 0.271 24 P C -0.607 176.616 177.300 -0.129 0.000 1.220 24 P CA -0.236 62.799 63.100 -0.107 0.000 0.768 24 P CB 0.825 32.492 31.700 -0.055 0.000 0.848 25 R N 0.480 120.744 120.500 -0.394 0.000 2.947 25 R HA 0.482 4.869 4.340 -0.007 -0.051 0.253 25 R C -1.742 174.398 176.300 -0.267 0.000 1.208 25 R CA -2.204 53.709 56.100 -0.310 0.000 1.012 25 R CB 4.680 34.638 30.300 -0.570 0.000 1.267 25 R HN 0.566 8.478 8.270 -0.597 0.000 0.473 26 W N -3.379 118.010 121.300 0.148 0.000 2.702 26 W HA 0.309 5.300 4.660 0.292 -0.156 0.331 26 W C -1.642 175.125 176.519 0.414 0.000 1.049 26 W CA -1.016 56.500 57.345 0.285 0.000 1.230 26 W CB 3.645 33.211 29.460 0.177 0.000 1.408 26 W HN 0.584 8.862 8.180 0.328 0.098 0.492 27 A N 0.747 123.727 122.820 0.268 0.000 2.515 27 A HA 0.658 5.367 4.320 0.447 -0.121 0.298 27 A C -2.456 175.090 177.584 -0.064 0.000 1.059 27 A CA -1.729 50.346 52.037 0.062 0.000 0.698 27 A CB 3.922 22.599 19.000 -0.539 0.000 1.289 27 A HN 0.932 9.099 8.150 0.029 0.000 0.404 28 Y N 2.063 122.353 120.300 -0.017 0.000 2.359 28 Y HA -0.168 4.349 4.550 -0.055 0.000 0.330 28 Y C -1.951 173.902 175.900 -0.077 0.000 1.143 28 Y CA 1.191 59.259 58.100 -0.053 0.000 1.318 28 Y CB 1.499 39.942 38.460 -0.029 0.000 1.234 28 Y HN 0.273 9.113 8.280 0.359 -0.344 0.522 29 S N 5.851 121.089 115.700 -0.769 0.000 2.566 29 S HA 0.493 4.804 4.470 -0.265 0.000 0.324 29 S C -1.367 172.749 174.600 -0.806 0.000 1.081 29 S CA -3.491 54.410 58.200 -0.500 0.000 1.105 29 S CB 1.298 64.425 63.200 -0.122 0.000 0.981 29 S HN 0.139 7.623 8.310 -1.175 0.121 0.464 30 P HA -0.022 4.366 4.420 -0.053 0.000 0.219 30 P C 0.940 178.175 177.300 -0.108 0.000 1.150 30 P CA 1.463 64.502 63.100 -0.102 0.000 0.814 30 P CB 0.218 31.980 31.700 0.103 0.000 0.787 31 L N -3.230 117.927 121.223 -0.109 0.000 2.456 31 L HA -0.151 4.156 4.340 -0.056 0.000 0.224 31 L C 0.730 177.544 176.870 -0.094 0.000 1.148 31 L CA 1.764 56.556 54.840 -0.080 0.000 0.825 31 L CB -0.384 41.636 42.059 -0.066 0.000 0.937 31 L HN -0.128 8.023 8.230 -0.112 0.012 0.450 32 L N -3.125 118.013 121.223 -0.142 0.000 2.766 32 L HA 0.088 4.377 4.340 -0.085 0.000 0.242 32 L C -0.111 176.685 176.870 -0.124 0.000 1.136 32 L CA -0.659 54.110 54.840 -0.120 0.000 0.933 32 L CB 1.062 43.057 42.059 -0.105 0.000 1.241 32 L HN -0.484 7.432 8.230 -0.216 0.184 0.522 33 Q N -3.041 116.661 119.800 -0.163 0.000 2.422 33 Q HA -0.484 3.913 4.340 0.002 -0.056 0.245 33 Q C -1.402 174.573 176.000 -0.042 0.000 0.922 33 Q CA 1.764 57.532 55.803 -0.057 0.000 1.192 33 Q CB -1.056 27.696 28.738 0.023 0.000 1.641 33 Q HN -0.319 7.623 8.270 -0.194 0.212 0.552 34 Q N -4.689 114.915 119.800 -0.326 0.000 2.630 34 Q HA 0.209 4.713 4.340 0.273 0.000 0.295 34 Q C -1.963 173.907 176.000 -0.216 0.000 0.944 34 Q CA -1.057 54.704 55.803 -0.069 0.000 0.766 34 Q CB 4.415 33.177 28.738 0.040 0.000 1.471 34 Q HN -0.175 7.720 8.270 -0.580 0.027 0.416 35 c N -0.612 118.054 118.600 0.110 0.000 2.520 35 c HA 0.548 5.266 4.570 -0.031 -0.167 0.376 35 c C -0.108 174.115 174.090 0.222 0.000 1.268 35 c CA -0.009 56.402 56.329 0.138 0.000 2.414 35 c CB 0.485 43.161 42.510 0.278 0.000 2.521 35 c HN 0.559 9.062 8.230 0.211 -0.147 0.618 36 H N -1.257 117.914 119.070 0.168 0.000 3.037 36 H HA 0.444 5.089 4.556 0.150 0.000 0.355 36 H C -3.030 172.163 175.328 -0.225 0.000 1.263 36 H CA -1.840 54.230 56.048 0.035 0.000 1.129 36 H CB 0.212 29.950 29.762 -0.041 0.000 1.861 36 H HN 0.722 8.864 8.280 -0.230 0.000 0.546 37 P HA 0.430 4.256 4.420 -1.242 -0.152 0.274 37 P C -1.434 175.824 177.300 -0.069 0.000 1.246 37 P CA -0.384 62.175 63.100 -0.902 0.000 0.795 37 P CB 0.848 31.848 31.700 -1.166 0.000 1.006 38 F N -4.061 115.717 119.950 -0.287 0.000 2.773 38 F HA 0.286 4.774 4.527 -0.066 0.000 0.314 38 F C -2.861 172.904 175.800 -0.057 0.000 1.160 38 F CA -1.532 56.411 58.000 -0.095 0.000 0.920 38 F CB 1.972 40.960 39.000 -0.021 0.000 1.323 38 F HN 0.527 8.632 8.300 -0.325 0.000 0.457 39 V N 1.733 121.604 119.914 -0.073 0.000 2.389 39 V HA -0.095 3.919 4.120 -0.176 0.000 0.264 39 V C -1.527 174.522 176.094 -0.076 0.000 1.049 39 V CA 0.096 62.309 62.300 -0.144 0.000 0.932 39 V CB -0.008 31.698 31.823 -0.196 0.000 1.011 39 V HN 0.026 8.308 8.190 0.153 0.000 0.475 40 Y N 8.617 128.687 120.300 -0.383 0.000 2.519 40 Y HA 0.247 4.849 4.550 0.087 0.000 0.324 40 Y C -1.187 174.810 175.900 0.161 0.000 1.214 40 Y CA -1.864 56.141 58.100 -0.159 0.000 1.260 40 Y CB 3.693 41.877 38.460 -0.460 0.000 1.311 40 Y HN 0.668 8.760 8.280 -0.140 0.104 0.505 41 G N -0.850 107.634 108.800 -0.526 0.000 3.277 41 G HA2 0.156 4.220 3.960 -0.232 0.000 0.243 41 G HA3 0.156 3.977 3.960 -0.290 -0.035 0.243 41 G C -0.150 174.297 174.900 -0.756 0.000 1.107 41 G CA -1.025 43.797 45.100 -0.464 0.000 0.771 41 G HN 0.595 8.430 8.290 -0.619 0.084 0.544 42 G N -0.011 107.920 108.800 -1.448 0.000 2.435 42 G HA2 -0.334 3.347 3.960 -0.465 0.000 0.245 42 G HA3 -0.334 3.404 3.960 -0.371 0.000 0.245 42 G C 0.362 175.062 174.900 -0.334 0.000 1.073 42 G CA 0.990 45.667 45.100 -0.704 0.000 0.638 42 G HN 0.257 6.652 8.290 -3.072 0.052 0.521 43 c N 1.033 119.445 118.600 -0.315 0.000 2.590 43 c HA 0.142 4.695 4.570 -0.028 0.000 0.354 43 c C 0.298 174.417 174.090 0.050 0.000 1.622 43 c CA -2.377 53.897 56.329 -0.091 0.000 2.050 43 c CB 1.194 43.643 42.510 -0.102 0.000 1.960 43 c HN -0.488 7.360 8.230 -0.436 0.120 0.550 44 E N 1.146 121.395 120.200 0.083 0.000 2.975 44 E HA -0.280 4.152 4.350 0.138 0.000 0.269 44 E C -0.211 176.523 176.600 0.223 0.000 0.905 44 E CA 2.043 58.523 56.400 0.134 0.000 0.967 44 E CB 0.030 29.780 29.700 0.085 0.000 0.925 44 E HN 0.400 8.783 8.360 0.038 0.000 0.507 45 G N 0.356 109.301 108.800 0.242 0.000 2.649 45 G HA2 0.062 4.163 3.960 0.234 0.000 0.290 45 G HA3 0.062 4.234 3.960 0.353 0.000 0.290 45 G C -1.837 173.146 174.900 0.138 0.000 1.426 45 G CA -0.636 44.613 45.100 0.249 0.000 0.794 45 G HN 0.055 8.457 8.290 0.187 0.000 0.483 46 N N 0.137 118.900 118.700 0.105 0.000 2.476 46 N HA 0.231 5.028 4.740 0.094 0.000 0.287 46 N C 0.908 176.433 175.510 0.024 0.000 1.262 46 N CA -0.421 52.675 53.050 0.077 0.000 0.980 46 N CB 0.818 39.351 38.487 0.076 0.000 1.163 46 N HN -0.091 8.362 8.380 0.122 0.000 0.592 47 G N -1.608 107.219 108.800 0.045 0.000 2.471 47 G HA2 -0.187 3.757 3.960 -0.027 0.000 0.219 47 G HA3 -0.187 3.830 3.960 0.094 0.000 0.219 47 G C 0.145 174.993 174.900 -0.087 0.000 1.125 47 G CA 1.024 46.131 45.100 0.012 0.000 0.775 47 G HN 0.382 8.728 8.290 0.093 0.000 0.548 48 N N 2.128 120.816 118.700 -0.021 0.000 3.178 48 N HA -0.143 4.712 4.740 0.192 0.000 0.300 48 N C -1.978 173.428 175.510 -0.173 0.000 1.242 48 N CA -0.960 52.101 53.050 0.018 0.000 1.192 48 N CB -1.789 36.759 38.487 0.102 0.000 1.463 48 N HN 0.099 8.443 8.380 0.011 0.043 0.539 49 N N 2.025 120.367 118.700 -0.598 0.000 2.549 49 N HA 0.187 4.970 4.740 -0.098 -0.101 0.290 49 N C -2.701 172.120 175.510 -1.150 0.000 1.122 49 N CA 0.005 52.746 53.050 -0.514 0.000 0.885 49 N CB 2.115 40.371 38.487 -0.385 0.000 1.455 49 N HN -0.443 7.250 8.380 -1.056 0.054 0.521 50 F N 1.787 121.600 119.950 -0.230 0.000 2.538 50 F HA 0.228 4.301 4.527 -0.757 0.000 0.325 50 F C -0.301 175.122 175.800 -0.628 0.000 1.066 50 F CA -1.477 56.246 58.000 -0.461 0.000 0.946 50 F CB 3.292 42.255 39.000 -0.061 0.000 1.199 50 F HN 1.061 9.216 8.300 -0.070 0.103 0.473 51 H N -0.176 119.054 119.070 0.266 0.000 2.575 51 H HA 0.235 4.910 4.556 0.200 0.000 0.267 51 H C -0.292 175.160 175.328 0.206 0.000 0.966 51 H CA 0.077 56.247 56.048 0.202 0.000 1.165 51 H CB 1.654 31.479 29.762 0.105 0.000 1.433 51 H HN 0.081 8.119 8.280 -0.403 0.000 0.544 52 S N -2.021 113.686 115.700 0.011 0.000 2.615 52 S HA 0.197 4.420 4.470 -0.412 0.000 0.269 52 S C -0.727 173.300 174.600 -0.956 0.000 1.161 52 S CA -0.943 57.022 58.200 -0.392 0.000 0.817 52 S CB 2.621 65.727 63.200 -0.156 0.000 1.131 52 S HN -0.838 7.446 8.310 0.053 0.058 0.467 53 R N 1.523 121.207 120.500 -1.361 0.000 2.070 53 R HA -0.305 3.149 4.340 -1.477 0.000 0.232 53 R C 1.689 177.689 176.300 -0.501 0.000 1.138 53 R CA 3.271 58.644 56.100 -1.211 0.000 0.936 53 R CB -0.806 28.867 30.300 -1.044 0.000 0.839 53 R HN 0.564 8.191 8.270 -1.072 0.000 0.429 54 E N -1.995 117.994 120.200 -0.351 0.000 2.072 54 E HA -0.408 3.840 4.350 -0.170 0.000 0.218 54 E C 2.127 178.626 176.600 -0.169 0.000 1.051 54 E CA 3.796 60.077 56.400 -0.198 0.000 0.880 54 E CB -0.810 28.803 29.700 -0.145 0.000 0.783 54 E HN 0.545 8.677 8.360 -0.379 0.000 0.473 55 S N -1.425 114.203 115.700 -0.120 0.000 2.400 55 S HA -0.262 4.173 4.470 -0.059 0.000 0.232 55 S C 2.297 176.679 174.600 -0.363 0.000 1.025 55 S CA 3.164 61.329 58.200 -0.058 0.000 0.993 55 S CB -0.595 62.725 63.200 0.201 0.000 0.808 55 S HN -0.334 7.917 8.310 -0.099 0.000 0.478 56 c N 4.207 122.582 118.600 -0.375 0.000 2.466 56 c HA -0.246 3.298 4.570 -1.709 0.000 0.278 56 c C 1.969 175.818 174.090 -0.402 0.000 1.288 56 c CA 3.654 59.611 56.329 -0.619 0.000 1.722 56 c CB -1.713 40.796 42.510 -0.002 0.000 2.017 56 c HN -0.354 7.618 8.230 -0.217 0.128 0.488 57 E N 0.171 120.243 120.200 -0.214 0.000 2.118 57 E HA -0.300 4.183 4.350 -0.053 -0.165 0.195 57 E C 1.886 178.389 176.600 -0.161 0.000 0.992 57 E CA 1.698 58.022 56.400 -0.127 0.000 0.804 57 E CB -0.923 28.723 29.700 -0.090 0.000 0.741 57 E HN 0.206 8.440 8.360 -0.210 0.000 0.458 58 D N -1.722 118.560 120.400 -0.197 0.000 2.117 58 D HA -0.218 4.362 4.640 -0.100 0.000 0.198 58 D C 1.578 177.777 176.300 -0.170 0.000 0.982 58 D CA 2.708 56.615 54.000 -0.155 0.000 0.828 58 D CB 0.205 40.924 40.800 -0.134 0.000 0.967 58 D HN -0.424 7.812 8.370 -0.217 0.004 0.464 59 A N -3.481 119.110 122.820 -0.381 0.000 1.986 59 A HA -0.298 3.946 4.320 -0.125 0.000 0.220 59 A C -0.440 176.986 177.584 -0.264 0.000 1.171 59 A CA 2.318 54.136 52.037 -0.366 0.000 0.640 59 A CB 0.428 18.833 19.000 -0.991 0.000 0.811 59 A HN -0.419 7.313 8.150 -0.572 0.074 0.451 60 c N -8.248 110.107 118.600 -0.409 0.000 2.744 60 c HA 0.075 4.510 4.570 -0.351 -0.076 0.317 60 c C -2.572 171.400 174.090 -0.197 0.000 1.203 60 c CA -1.107 54.888 56.329 -0.557 0.000 1.140 60 c CB 1.233 42.913 42.510 -1.383 0.000 1.303 60 c HN -0.189 7.760 8.230 -0.349 0.071 0.501 61 P HA 0.244 4.524 4.420 -0.233 0.000 0.293 61 P C -2.282 174.977 177.300 -0.068 0.000 1.313 61 P CA -0.363 62.701 63.100 -0.060 0.000 0.787 61 P CB 0.123 31.883 31.700 0.100 0.000 0.910 62 V N 3.640 123.494 119.914 -0.101 0.000 3.087 62 V HA 0.207 4.312 4.120 -0.025 0.000 0.311 62 V C -0.329 175.741 176.094 -0.039 0.000 1.333 62 V CA -2.366 59.914 62.300 -0.032 0.000 1.054 62 V CB 1.804 33.645 31.823 0.030 0.000 1.123 62 V HN -0.181 7.893 8.190 -0.193 0.000 0.473 63 V N 0.995 120.908 119.914 -0.001 0.000 2.788 63 V HA -0.172 3.940 4.120 -0.014 0.000 0.307 63 V C -0.380 175.713 176.094 -0.001 0.000 1.069 63 V CA 0.549 62.849 62.300 -0.001 0.000 1.173 63 V CB -0.068 31.759 31.823 0.006 0.000 0.925 63 V HN 0.008 8.204 8.190 0.009 0.000 0.492 64 D N 3.739 124.118 120.400 -0.036 0.000 2.472 64 D HA -0.201 4.324 4.640 -0.192 0.000 0.248 64 D C -0.649 175.596 176.300 -0.092 0.000 1.174 64 D CA 0.821 54.770 54.000 -0.085 0.000 0.883 64 D CB 0.585 41.382 40.800 -0.004 0.000 1.149 64 D HN -0.013 8.346 8.370 -0.019 0.000 0.488 65 H N 6.974 125.827 119.070 -0.361 0.000 3.226 65 H HA -0.179 4.085 4.556 -0.486 0.000 0.260 65 H C 0.911 175.782 175.328 -0.762 0.000 0.967 65 H CA -0.565 55.139 56.048 -0.573 0.000 1.435 65 H CB -1.351 28.102 29.762 -0.515 0.000 1.533 65 H HN 0.489 8.501 8.280 -0.446 0.000 0.525 66 H N 4.184 123.117 119.070 -0.227 0.000 5.621 66 H HA -0.407 4.114 4.556 -0.058 0.000 0.129 66 H C -1.090 174.141 175.328 -0.162 0.000 0.362 66 H CA -0.782 55.181 56.048 -0.141 0.000 1.262 66 H CB -2.803 26.923 29.762 -0.061 0.000 1.376 66 H HN 0.232 8.325 8.280 -0.312 0.000 1.037 67 H N -0.489 118.655 119.070 0.123 0.000 2.972 67 H HA -0.362 4.379 4.556 -0.218 -0.315 0.343 67 H C 1.329 176.548 175.328 -0.181 0.000 1.054 67 H CA 0.830 56.810 56.048 -0.113 0.000 1.412 67 H CB 0.317 30.008 29.762 -0.119 0.000 1.385 67 H HN -0.019 8.006 8.280 -0.501 -0.046 0.600 68 H N 4.494 123.636 119.070 0.120 0.000 4.163 68 H HA -0.074 4.356 4.556 -0.210 0.000 0.214 68 H C -0.232 175.079 175.328 -0.028 0.000 1.465 68 H CA -0.844 55.171 56.048 -0.054 0.000 1.517 68 H CB -2.397 27.356 29.762 -0.016 0.000 1.790 68 H HN 0.557 8.772 8.280 -0.735 -0.376 0.743 69 H N 1.938 121.109 119.070 0.168 0.000 2.581 69 H HA -0.056 4.597 4.556 0.163 0.000 0.369 69 H C 0.195 175.637 175.328 0.191 0.000 1.351 69 H CA -0.823 55.323 56.048 0.162 0.000 1.434 69 H CB 0.321 30.157 29.762 0.123 0.000 1.558 69 H HN 0.323 8.250 8.280 -0.526 0.038 0.608 70 H N 0.000 119.222 119.070 0.253 0.000 2.539 70 H HA 0.000 4.621 4.556 0.109 0.000 0.296 70 H CA 0.000 56.151 56.048 0.172 0.000 1.023 70 H CB 0.000 29.832 29.762 0.116 0.000 1.292 70 H HN 0.000 8.549 8.280 0.448 0.000 0.496