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 1gyf_6_A DATA FIRST_RESID 25 DATA SEQUENCE DVMWEYKWEN TGDAELYGPF TSAQMQTWVS EGYFPDGVYC RKLDPPGGQF DATA SEQUENCE YNSKRIDFDL YT 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 25 D HA 0.000 4.705 4.640 0.108 0.000 0.175 25 D C 0.000 176.381 176.300 0.135 0.000 2.045 25 D CA 0.000 54.070 54.000 0.117 0.000 0.868 25 D CB 0.000 40.850 40.800 0.083 0.000 0.688 26 V N 2.581 122.599 119.914 0.174 0.000 2.509 26 V HA -0.130 4.012 4.120 0.036 0.000 0.297 26 V C -0.568 175.679 176.094 0.256 0.000 1.014 26 V CA 1.230 63.620 62.300 0.150 0.000 1.127 26 V CB -0.308 31.628 31.823 0.188 0.000 0.925 26 V HN -0.095 8.215 8.190 0.200 0.000 0.480 27 M N 5.869 125.515 119.600 0.077 0.000 2.216 27 M HA 0.244 5.061 4.480 0.300 -0.156 0.356 27 M C 0.118 176.430 176.300 0.019 0.000 1.205 27 M CA -1.106 54.277 55.300 0.138 0.000 1.122 27 M CB 0.102 32.720 32.600 0.029 0.000 1.571 27 M HN 0.201 8.468 8.290 -0.038 0.000 0.464 28 W N 2.102 123.433 121.300 0.051 0.000 3.349 28 W HA 0.429 5.154 4.660 -0.022 -0.078 0.325 28 W C -1.671 174.891 176.519 0.072 0.000 1.198 28 W CA -1.247 56.127 57.345 0.049 0.000 0.985 28 W CB 3.917 33.443 29.460 0.110 0.000 1.556 28 W HN 0.374 8.864 8.180 0.516 0.000 0.610 29 E N -3.944 116.469 120.200 0.355 0.000 2.433 29 E HA 0.221 4.726 4.350 0.132 -0.075 0.278 29 E C -2.223 174.511 176.600 0.224 0.000 0.976 29 E CA -1.061 55.441 56.400 0.169 0.000 0.793 29 E CB 5.008 34.716 29.700 0.014 0.000 1.311 29 E HN 0.472 9.115 8.360 0.471 0.000 0.460 30 Y N -2.916 117.401 120.300 0.028 0.000 2.544 30 Y HA 0.715 5.364 4.550 -0.055 -0.132 0.342 30 Y C -2.789 172.963 175.900 -0.248 0.000 1.062 30 Y CA -2.633 55.380 58.100 -0.144 0.000 1.023 30 Y CB 3.837 42.066 38.460 -0.384 0.000 1.308 30 Y HN 1.259 9.189 8.280 -0.333 0.150 0.457 31 K N 2.475 122.865 120.400 -0.016 0.000 2.578 31 K HA 0.505 4.698 4.320 -0.211 0.000 0.250 31 K C -0.007 176.555 176.600 -0.064 0.000 0.955 31 K CA -2.101 54.135 56.287 -0.087 0.000 0.825 31 K CB 2.848 35.348 32.500 0.000 0.000 1.151 31 K HN -0.561 7.711 8.250 0.074 0.023 0.432 32 W N 4.412 125.767 121.300 0.091 0.000 2.333 32 W HA -0.300 4.367 4.660 0.012 0.000 0.316 32 W C 0.717 177.195 176.519 -0.067 0.000 1.215 32 W CA 2.340 59.702 57.345 0.028 0.000 1.278 32 W CB 0.400 29.901 29.460 0.068 0.000 1.154 32 W HN 0.595 8.750 8.180 -0.042 0.000 0.486 33 E N -3.922 116.347 120.200 0.115 0.000 2.359 33 E HA 0.080 4.389 4.350 -0.069 0.000 0.255 33 E C -0.918 175.464 176.600 -0.364 0.000 1.191 33 E CA -0.227 56.123 56.400 -0.084 0.000 0.952 33 E CB 1.829 31.497 29.700 -0.053 0.000 1.152 33 E HN -0.176 8.286 8.360 0.169 0.000 0.496 34 N N -1.704 116.703 118.700 -0.488 0.000 2.480 34 N HA 0.198 4.132 4.740 -1.344 0.000 0.281 34 N C -1.218 173.991 175.510 -0.502 0.000 1.381 34 N CA -0.453 52.067 53.050 -0.883 0.000 0.903 34 N CB 0.248 38.150 38.487 -0.975 0.000 1.274 34 N HN 0.073 8.258 8.380 -0.325 0.000 0.505 35 T N -2.708 111.669 114.554 -0.295 0.000 2.952 35 T HA 0.204 4.451 4.350 -0.172 0.000 0.286 35 T C 0.054 174.696 174.700 -0.097 0.000 1.024 35 T CA -1.682 60.317 62.100 -0.167 0.000 1.029 35 T CB 1.827 70.631 68.868 -0.107 0.000 1.094 35 T HN -0.683 7.332 8.240 -0.264 0.066 0.515 36 G N 0.791 109.568 108.800 -0.038 0.000 2.744 36 G HA2 -0.140 3.861 3.960 0.069 0.000 0.211 36 G HA3 -0.140 3.843 3.960 0.039 0.000 0.211 36 G C -0.543 174.359 174.900 0.003 0.000 1.143 36 G CA 0.459 45.572 45.100 0.022 0.000 0.788 36 G HN 0.539 8.803 8.290 -0.043 0.000 0.534 37 D N 0.653 121.039 120.400 -0.023 0.000 2.454 37 D HA 0.058 4.686 4.640 -0.020 0.000 0.219 37 D C -0.243 176.030 176.300 -0.044 0.000 1.081 37 D CA -0.494 53.490 54.000 -0.026 0.000 0.867 37 D CB 1.288 42.075 40.800 -0.021 0.000 1.054 37 D HN -0.681 7.594 8.370 -0.036 0.073 0.500 38 A N 0.830 123.617 122.820 -0.056 0.000 2.613 38 A HA -0.257 4.037 4.320 -0.042 0.000 0.230 38 A C -0.068 177.445 177.584 -0.120 0.000 1.051 38 A CA 0.764 52.762 52.037 -0.066 0.000 0.754 38 A CB 0.237 19.193 19.000 -0.074 0.000 0.979 38 A HN -0.262 7.755 8.150 -0.059 0.098 0.510 39 E N -0.161 119.940 120.200 -0.164 0.000 2.436 39 E HA -0.185 3.957 4.350 -0.346 0.000 0.262 39 E C -0.333 175.922 176.600 -0.575 0.000 1.063 39 E CA 0.005 56.149 56.400 -0.427 0.000 0.944 39 E CB 0.341 29.688 29.700 -0.588 0.000 0.950 39 E HN 0.049 8.362 8.360 -0.078 0.000 0.444 40 L N 3.536 124.327 121.223 -0.719 0.000 2.408 40 L HA 0.229 4.307 4.340 -0.437 0.000 0.257 40 L C -1.390 175.136 176.870 -0.574 0.000 1.053 40 L CA -0.653 53.878 54.840 -0.515 0.000 0.922 40 L CB -0.830 41.080 42.059 -0.249 0.000 1.261 40 L HN 0.228 8.016 8.230 -0.737 0.000 0.458 41 Y N 2.982 123.003 120.300 -0.465 0.000 2.853 41 Y HA 0.261 4.578 4.550 -0.387 0.000 0.332 41 Y C 0.334 175.735 175.900 -0.831 0.000 1.229 41 Y CA -1.767 55.960 58.100 -0.622 0.000 1.177 41 Y CB 1.660 39.731 38.460 -0.649 0.000 1.435 41 Y HN 0.097 7.884 8.280 -0.822 0.000 0.659 42 G N -3.951 104.607 108.800 -0.402 0.000 2.157 42 G HA2 -0.215 4.446 3.960 1.168 0.000 0.239 42 G HA3 -0.215 3.837 3.960 0.152 -0.002 0.239 42 G C -1.616 173.331 174.900 0.079 0.000 0.982 42 G CA 0.086 45.331 45.100 0.243 0.000 0.650 42 G HN 0.394 8.656 8.290 -0.045 0.000 0.527 43 P HA 0.343 4.884 4.420 -0.137 -0.203 0.232 43 P C -1.224 175.767 177.300 -0.516 0.000 1.738 43 P CA -0.352 62.501 63.100 -0.411 0.000 0.948 43 P CB -1.853 29.614 31.700 -0.388 0.000 1.943 44 F N 0.358 120.476 119.950 0.280 0.000 2.618 44 F HA 0.274 4.933 4.527 0.220 0.000 0.332 44 F C -0.275 175.687 175.800 0.269 0.000 1.061 44 F CA -2.606 55.571 58.000 0.295 0.000 0.974 44 F CB 2.702 41.984 39.000 0.471 0.000 1.310 44 F HN 0.093 8.511 8.300 0.360 0.097 0.491 45 T N -1.397 113.385 114.554 0.381 0.000 2.946 45 T HA -0.223 4.286 4.350 0.264 0.000 0.311 45 T C 1.741 176.615 174.700 0.290 0.000 1.063 45 T CA 0.441 62.704 62.100 0.272 0.000 1.139 45 T CB 0.433 69.402 68.868 0.168 0.000 0.994 45 T HN 0.305 8.768 8.240 0.373 0.000 0.547 46 S N 5.797 121.686 115.700 0.314 0.000 2.407 46 S HA -0.525 4.051 4.470 0.176 0.000 0.235 46 S C 1.646 176.322 174.600 0.126 0.000 1.036 46 S CA 3.928 62.264 58.200 0.226 0.000 1.013 46 S CB -0.438 62.910 63.200 0.246 0.000 0.820 46 S HN 0.537 8.962 8.310 0.338 0.088 0.476 47 A N -0.351 122.522 122.820 0.088 0.000 1.898 47 A HA -0.337 3.968 4.320 -0.025 0.000 0.216 47 A C 1.762 179.264 177.584 -0.137 0.000 1.181 47 A CA 3.068 55.093 52.037 -0.019 0.000 0.620 47 A CB -0.915 18.076 19.000 -0.015 0.000 0.819 47 A HN 0.435 8.626 8.150 0.124 0.034 0.442 48 Q N -1.192 118.535 119.800 -0.122 0.000 2.224 48 Q HA -0.234 3.739 4.340 -0.611 0.000 0.203 48 Q C 2.131 177.920 176.000 -0.353 0.000 0.970 48 Q CA 2.660 58.219 55.803 -0.407 0.000 0.865 48 Q CB -0.322 28.240 28.738 -0.294 0.000 0.922 48 Q HN -0.640 7.530 8.270 0.007 0.103 0.445 49 M N -0.753 118.878 119.600 0.052 0.000 2.098 49 M HA -0.201 4.632 4.480 0.588 0.000 0.262 49 M C 2.169 178.354 176.300 -0.191 0.000 1.072 49 M CA 2.159 57.586 55.300 0.211 0.000 1.133 49 M CB -0.792 31.984 32.600 0.293 0.000 1.344 49 M HN -0.389 7.812 8.290 0.092 0.144 0.414 50 Q N -0.313 119.192 119.800 -0.492 0.000 2.181 50 Q HA -0.324 3.227 4.340 -1.316 0.000 0.205 50 Q C 2.221 177.946 176.000 -0.459 0.000 0.980 50 Q CA 3.207 58.549 55.803 -0.769 0.000 0.862 50 Q CB -0.901 27.501 28.738 -0.560 0.000 0.905 50 Q HN 0.087 8.168 8.270 -0.315 0.000 0.429 51 T N 3.204 117.516 114.554 -0.404 0.000 2.643 51 T HA -0.307 3.846 4.350 -0.329 0.000 0.264 51 T C 1.700 176.163 174.700 -0.395 0.000 1.045 51 T CA 5.021 66.868 62.100 -0.422 0.000 1.155 51 T CB -0.590 67.930 68.868 -0.579 0.000 0.863 51 T HN -0.445 7.534 8.240 -0.398 0.022 0.420 52 W N 0.078 121.123 121.300 -0.426 0.000 2.338 52 W HA -0.269 4.050 4.660 -0.568 0.000 0.304 52 W C 2.200 178.207 176.519 -0.853 0.000 1.212 52 W CA 3.135 60.074 57.345 -0.678 0.000 1.264 52 W CB -0.582 28.390 29.460 -0.814 0.000 1.142 52 W HN -0.567 7.306 8.180 -0.511 0.000 0.512 53 V N -1.967 117.689 119.914 -0.431 0.000 2.261 53 V HA -0.536 3.380 4.120 -0.341 0.000 0.246 53 V C 2.184 178.161 176.094 -0.195 0.000 1.047 53 V CA 3.852 65.988 62.300 -0.274 0.000 1.015 53 V CB -0.411 31.338 31.823 -0.122 0.000 0.642 53 V HN 0.125 8.164 8.190 -0.250 0.000 0.446 54 S N -3.005 112.565 115.700 -0.216 0.000 2.436 54 S HA -0.225 4.187 4.470 -0.097 0.000 0.228 54 S C 1.774 176.307 174.600 -0.111 0.000 1.014 54 S CA 2.341 60.455 58.200 -0.144 0.000 0.950 54 S CB 0.282 63.386 63.200 -0.160 0.000 0.784 54 S HN -0.140 7.886 8.310 -0.285 0.113 0.504 55 E N -0.811 119.312 120.200 -0.129 0.000 2.204 55 E HA -0.135 4.180 4.350 -0.059 0.000 0.195 55 E C 0.857 177.449 176.600 -0.013 0.000 0.990 55 E CA 1.161 57.528 56.400 -0.054 0.000 0.821 55 E CB 0.641 30.337 29.700 -0.006 0.000 0.750 55 E HN 0.320 8.339 8.360 -0.187 0.229 0.477 56 G N -4.560 104.215 108.800 -0.041 0.000 2.192 56 G HA2 -0.314 3.637 3.960 -0.015 0.000 0.193 56 G HA3 -0.314 3.629 3.960 -0.027 0.000 0.193 56 G C 0.530 175.415 174.900 -0.024 0.000 0.999 56 G CA -0.234 44.850 45.100 -0.026 0.000 0.659 56 G HN -0.418 7.785 8.290 -0.103 0.025 0.503 57 Y N 0.459 120.623 120.300 -0.226 0.000 2.256 57 Y HA -0.291 4.266 4.550 0.012 0.000 0.288 57 Y C -0.172 175.844 175.900 0.193 0.000 1.155 57 Y CA 3.176 61.184 58.100 -0.155 0.000 1.203 57 Y CB 0.733 38.937 38.460 -0.426 0.000 0.980 57 Y HN -0.571 7.725 8.280 0.027 0.000 0.530 58 F N -5.565 114.564 119.950 0.298 0.000 2.371 58 F HA 0.430 5.212 4.527 0.424 0.000 0.343 58 F C -1.920 173.982 175.800 0.170 0.000 1.150 58 F CA -4.478 53.680 58.000 0.264 0.000 1.220 58 F CB -1.686 37.393 39.000 0.131 0.000 1.475 58 F HN -0.818 7.304 8.300 -0.259 0.023 0.521 59 P HA -0.149 4.346 4.420 0.125 0.000 0.219 59 P C 0.420 177.820 177.300 0.165 0.000 1.150 59 P CA 2.344 65.540 63.100 0.160 0.000 0.814 59 P CB 0.460 32.219 31.700 0.098 0.000 0.787 60 D N -3.709 116.814 120.400 0.205 0.000 2.395 60 D HA -0.021 4.700 4.640 0.136 0.000 0.213 60 D C -0.383 176.035 176.300 0.197 0.000 1.110 60 D CA -1.251 52.851 54.000 0.171 0.000 0.835 60 D CB 0.256 41.142 40.800 0.144 0.000 0.965 60 D HN -0.171 8.331 8.370 0.259 0.024 0.505 61 G N -0.768 108.187 108.800 0.258 0.000 2.758 61 G HA2 -0.357 3.775 3.960 0.287 0.000 0.686 61 G HA3 -0.357 3.828 3.960 0.204 -0.103 0.686 61 G C -1.552 173.446 174.900 0.162 0.000 1.389 61 G CA -0.554 44.688 45.100 0.237 0.000 0.845 61 G HN -0.664 7.617 8.290 0.314 0.198 0.572 62 V N -5.853 114.088 119.914 0.046 0.000 3.130 62 V HA 0.334 4.462 4.120 0.014 0.000 0.310 62 V C -1.538 174.643 176.094 0.145 0.000 1.158 62 V CA -3.381 58.871 62.300 -0.081 0.000 1.029 62 V CB 2.452 33.851 31.823 -0.707 0.000 1.057 62 V HN -0.494 7.753 8.190 0.095 0.000 0.436 63 Y N 1.608 121.885 120.300 -0.039 0.000 2.573 63 Y HA 0.077 4.688 4.550 0.102 0.000 0.346 63 Y C -0.284 175.688 175.900 0.120 0.000 1.198 63 Y CA -0.713 57.424 58.100 0.061 0.000 1.627 63 Y CB -1.804 36.680 38.460 0.039 0.000 1.457 63 Y HN 0.078 8.365 8.280 0.186 0.105 0.483 64 C N 4.971 124.402 119.300 0.219 0.000 2.459 64 C HA 0.718 5.636 4.460 0.293 -0.282 0.374 64 C C -1.462 173.722 174.990 0.322 0.000 1.241 64 C CA -0.508 58.686 59.018 0.294 0.000 2.352 64 C CB 2.336 30.269 27.740 0.321 0.000 2.490 64 C HN 0.645 8.920 8.230 0.194 0.072 0.583 65 R N 0.687 121.395 120.500 0.347 0.000 2.664 65 R HA 0.272 4.710 4.340 0.163 0.000 0.266 65 R C -2.699 173.577 176.300 -0.039 0.000 1.046 65 R CA -0.880 55.316 56.100 0.159 0.000 0.885 65 R CB 2.672 33.015 30.300 0.072 0.000 1.254 65 R HN 0.551 9.065 8.270 0.407 0.000 0.465 66 K N 1.920 122.051 120.400 -0.448 0.000 2.249 66 K HA -0.054 3.656 4.320 -1.017 0.000 0.280 66 K C 0.549 176.905 176.600 -0.407 0.000 1.033 66 K CA -0.154 55.662 56.287 -0.786 0.000 0.946 66 K CB 0.702 32.557 32.500 -1.075 0.000 1.005 66 K HN 0.251 8.258 8.250 -0.405 0.000 0.469 67 L N 1.418 122.433 121.223 -0.346 0.000 1.982 67 L HA -0.161 4.079 4.340 -0.166 0.000 0.206 67 L C 0.551 177.299 176.870 -0.204 0.000 1.078 67 L CA 2.457 57.172 54.840 -0.209 0.000 0.749 67 L CB 0.563 42.530 42.059 -0.153 0.000 0.894 67 L HN -0.302 7.675 8.230 -0.421 0.000 0.436 68 D N -3.986 116.282 120.400 -0.218 0.000 2.375 68 D HA 0.319 4.969 4.640 -0.155 -0.102 0.247 68 D C -2.176 173.999 176.300 -0.209 0.000 1.061 68 D CA -3.106 50.788 54.000 -0.176 0.000 0.834 68 D CB 2.544 43.269 40.800 -0.125 0.000 1.247 68 D HN -0.240 7.983 8.370 -0.245 0.000 0.489 69 P HA 0.193 4.543 4.420 -0.117 0.000 0.276 69 P C -2.358 174.851 177.300 -0.152 0.000 1.235 69 P CA -1.684 61.333 63.100 -0.138 0.000 0.772 69 P CB -0.185 31.448 31.700 -0.112 0.000 0.871 70 P HA -0.077 4.381 4.420 -0.139 -0.122 0.262 70 P C -0.225 177.005 177.300 -0.117 0.000 1.199 70 P CA 0.523 63.550 63.100 -0.122 0.000 0.763 70 P CB 0.119 31.763 31.700 -0.094 0.000 0.790 71 G N 3.998 112.719 108.800 -0.131 0.000 3.715 71 G HA2 -0.098 3.791 3.960 -0.118 0.000 0.228 71 G HA3 -0.098 3.795 3.960 -0.113 0.000 0.228 71 G C -1.253 173.564 174.900 -0.138 0.000 1.825 71 G CA 0.287 45.312 45.100 -0.124 0.000 1.134 71 G HN 0.294 8.498 8.290 -0.144 0.000 0.556 72 G N -1.401 107.310 108.800 -0.148 0.000 2.390 72 G HA2 0.043 3.948 3.960 -0.093 0.000 0.270 72 G HA3 0.043 3.940 3.960 -0.105 0.000 0.270 72 G C -0.312 174.457 174.900 -0.218 0.000 1.211 72 G CA -0.503 44.521 45.100 -0.127 0.000 0.842 72 G HN -0.032 8.172 8.290 -0.142 0.000 0.519 73 Q N 4.199 123.887 119.800 -0.186 0.000 2.842 73 Q HA 0.115 3.972 4.340 -0.804 0.000 0.323 73 Q C -0.886 174.847 176.000 -0.444 0.000 1.111 73 Q CA -2.137 53.388 55.803 -0.464 0.000 1.047 73 Q CB -1.188 27.382 28.738 -0.281 0.000 1.280 73 Q HN 0.230 8.505 8.270 0.008 0.000 0.475 74 F N -2.158 117.690 119.950 -0.170 0.000 2.060 74 F HA -0.466 3.693 4.527 -0.613 0.000 0.290 74 F C -1.206 174.303 175.800 -0.484 0.000 1.068 74 F CA 0.656 58.340 58.000 -0.526 0.000 1.020 74 F CB -2.016 36.578 39.000 -0.676 0.000 1.490 74 F HN -0.258 7.684 8.300 -0.515 0.048 0.753 75 Y N 4.462 124.648 120.300 -0.191 0.000 2.426 75 Y HA 0.034 4.549 4.550 -0.059 0.000 0.325 75 Y C -1.250 174.632 175.900 -0.030 0.000 0.989 75 Y CA -1.074 56.989 58.100 -0.061 0.000 1.284 75 Y CB 2.583 41.079 38.460 0.060 0.000 1.104 75 Y HN 0.125 8.401 8.280 -0.006 0.000 0.481 76 N N 5.586 124.330 118.700 0.073 0.000 2.411 76 N HA -0.177 4.882 4.740 0.167 -0.219 0.265 76 N C 1.753 177.389 175.510 0.210 0.000 1.266 76 N CA 0.634 53.773 53.050 0.148 0.000 0.889 76 N CB 0.371 38.939 38.487 0.135 0.000 1.069 76 N HN 0.534 8.890 8.380 -0.039 0.000 0.476 77 S N 8.231 124.067 115.700 0.225 0.000 2.420 77 S HA -0.328 4.316 4.470 0.290 0.000 0.237 77 S C 2.147 176.947 174.600 0.334 0.000 1.023 77 S CA 3.123 61.507 58.200 0.306 0.000 0.991 77 S CB 0.074 63.471 63.200 0.329 0.000 0.792 77 S HN 1.064 9.383 8.310 0.198 0.110 0.488 78 K N -0.191 120.361 120.400 0.254 0.000 2.525 78 K HA -0.049 4.420 4.320 0.249 0.000 0.192 78 K C 0.850 177.559 176.600 0.181 0.000 1.029 78 K CA 1.503 57.922 56.287 0.221 0.000 1.029 78 K CB 0.164 32.773 32.500 0.181 0.000 0.814 78 K HN 0.365 9.182 8.250 0.227 -0.431 0.503 79 R N -2.654 117.951 120.500 0.176 0.000 2.508 79 R HA 0.097 4.513 4.340 0.128 0.000 0.300 79 R C -0.732 175.657 176.300 0.147 0.000 0.970 79 R CA -0.331 55.858 56.100 0.150 0.000 1.102 79 R CB 1.127 31.508 30.300 0.136 0.000 1.246 79 R HN -0.018 8.152 8.270 0.195 0.217 0.539 80 I N -0.722 119.894 120.570 0.077 0.000 2.577 80 I HA -0.055 4.100 4.170 -0.024 0.000 0.305 80 I C -1.426 174.527 176.117 -0.274 0.000 0.986 80 I CA -0.758 60.454 61.300 -0.147 0.000 1.189 80 I CB 1.873 39.597 38.000 -0.460 0.000 1.355 80 I HN -0.800 7.322 8.210 0.125 0.163 0.476 81 D N 3.065 123.294 120.400 -0.285 0.000 2.373 81 D HA 0.098 4.704 4.640 -0.056 0.000 0.227 81 D C -0.767 175.359 176.300 -0.291 0.000 1.091 81 D CA -0.833 53.055 54.000 -0.187 0.000 0.840 81 D CB 0.469 41.206 40.800 -0.106 0.000 1.060 81 D HN 0.224 8.468 8.370 -0.210 0.000 0.502 82 F N 3.485 123.424 119.950 -0.019 0.000 2.660 82 F HA 0.057 4.628 4.527 0.074 0.000 0.297 82 F C -0.433 175.364 175.800 -0.004 0.000 1.132 82 F CA -0.496 57.501 58.000 -0.006 0.000 1.372 82 F CB -0.227 38.734 39.000 -0.065 0.000 1.003 82 F HN 0.447 8.902 8.300 0.258 0.000 0.524 83 D N -0.505 119.931 120.400 0.059 0.000 2.593 83 D HA 0.168 4.836 4.640 0.048 0.000 0.241 83 D C -0.681 175.564 176.300 -0.092 0.000 1.257 83 D CA 0.716 54.722 54.000 0.010 0.000 0.828 83 D CB 0.703 41.511 40.800 0.013 0.000 1.049 83 D HN -0.158 8.347 8.370 -0.010 -0.141 0.490 84 L N -3.200 117.884 121.223 -0.231 0.000 3.524 84 L HA 0.245 4.448 4.340 -0.229 0.000 0.337 84 L C -1.017 175.481 176.870 -0.620 0.000 1.330 84 L CA 0.224 54.815 54.840 -0.416 0.000 0.966 84 L CB 0.282 42.023 42.059 -0.530 0.000 1.395 84 L HN -0.303 7.732 8.230 -0.208 0.070 0.616 85 Y N -2.267 118.072 120.300 0.065 0.000 3.147 85 Y HA 0.180 4.787 4.550 0.095 0.000 0.219 85 Y C 1.260 177.218 175.900 0.097 0.000 1.021 85 Y CA -0.301 57.862 58.100 0.105 0.000 1.440 85 Y CB 1.017 39.589 38.460 0.186 0.000 1.472 85 Y HN -0.274 8.016 8.280 0.018 0.000 0.408 86 T N 0.000 114.711 114.554 0.261 0.000 0.000 86 T HA 0.000 4.447 4.350 0.162 0.000 0.000 86 T CA 0.000 62.199 62.100 0.165 0.000 0.000 86 T CB 0.000 68.958 68.868 0.151 0.000 0.000 86 T HN 0.000 8.414 8.240 0.290 0.000 0.000