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 1wd2_6_A DATA FIRST_RESID 11 DATA SEQUENCE WIAANTKECP KCHVTIEKDG GCNHMVCRNQ NCKAEFCWVC LGPWEPHGSA DATA SEQUENCE WYNCNRYNEF 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 11 W HA 0.000 4.670 4.660 0.017 0.000 0.303 11 W C 0.000 176.533 176.519 0.023 0.000 1.175 11 W CA 0.000 57.357 57.345 0.019 0.000 1.226 11 W CB 0.000 29.469 29.460 0.016 0.000 1.126 12 I N 2.788 123.456 120.570 0.163 0.000 2.938 12 I HA 0.486 4.780 4.170 0.207 0.000 0.285 12 I C 0.528 176.720 176.117 0.126 0.000 1.182 12 I CA 0.407 61.797 61.300 0.151 0.000 1.388 12 I CB 0.752 38.807 38.000 0.093 0.000 1.390 12 I HN 0.189 8.431 8.210 0.054 0.000 0.600 13 A N 4.150 127.024 122.820 0.090 0.000 2.548 13 A HA 0.197 4.539 4.320 0.037 0.000 0.262 13 A C -1.288 176.247 177.584 -0.081 0.000 1.271 13 A CA -0.607 51.450 52.037 0.032 0.000 0.839 13 A CB 1.089 20.122 19.000 0.055 0.000 1.381 13 A HN -0.064 8.151 8.150 0.107 0.000 0.468 14 A N -0.869 121.904 122.820 -0.078 0.000 1.563 14 A HA -0.243 4.045 4.320 -0.053 0.000 0.268 14 A C -1.777 175.665 177.584 -0.236 0.000 1.078 14 A CA 0.564 52.504 52.037 -0.161 0.000 0.560 14 A CB -0.806 18.041 19.000 -0.256 0.000 1.588 14 A HN 0.197 8.337 8.150 -0.017 0.000 0.222 15 N N 2.298 120.965 118.700 -0.055 0.000 2.367 15 N HA 0.138 4.894 4.740 0.026 0.000 0.278 15 N C -1.651 173.918 175.510 0.098 0.000 1.117 15 N CA -0.326 52.737 53.050 0.022 0.000 0.867 15 N CB 4.060 42.559 38.487 0.020 0.000 1.649 15 N HN -0.277 8.101 8.380 -0.004 0.000 0.479 16 T N -0.270 114.371 114.554 0.146 0.000 2.780 16 T HA 0.131 4.557 4.350 0.128 0.000 0.294 16 T C -0.156 174.579 174.700 0.058 0.000 0.949 16 T CA -0.946 61.219 62.100 0.109 0.000 1.074 16 T CB -0.094 68.805 68.868 0.052 0.000 0.910 16 T HN -0.033 8.315 8.240 0.179 0.000 0.501 17 K N 4.262 124.697 120.400 0.058 0.000 2.670 17 K HA 0.236 4.574 4.320 0.030 0.000 0.289 17 K C -1.850 174.784 176.600 0.056 0.000 1.045 17 K CA -0.978 55.337 56.287 0.046 0.000 0.834 17 K CB 1.397 33.926 32.500 0.048 0.000 1.531 17 K HN 0.136 8.431 8.250 0.075 0.000 0.376 18 E N -0.455 119.775 120.200 0.051 0.000 2.314 18 E HA 0.081 4.473 4.350 0.070 0.000 0.262 18 E C -0.181 176.475 176.600 0.093 0.000 1.093 18 E CA -0.879 55.558 56.400 0.061 0.000 0.908 18 E CB 0.772 30.476 29.700 0.008 0.000 1.091 18 E HN -0.097 8.290 8.360 0.045 0.000 0.425 19 C N 2.022 121.399 119.300 0.128 0.000 2.538 19 C HA -0.032 4.470 4.460 0.069 0.000 0.408 19 C C -0.107 174.946 174.990 0.105 0.000 1.421 19 C CA -0.689 58.407 59.018 0.131 0.000 1.642 19 C CB -1.943 25.942 27.740 0.241 0.000 2.553 19 C HN 0.410 8.720 8.230 0.133 0.000 0.604 20 P HA -0.134 4.320 4.420 0.056 0.000 0.215 20 P C 0.646 177.951 177.300 0.007 0.000 1.160 20 P CA 1.376 64.483 63.100 0.012 0.000 0.869 20 P CB 0.389 32.056 31.700 -0.055 0.000 0.782 21 K N -1.376 119.018 120.400 -0.010 0.000 2.432 21 K HA -0.094 4.213 4.320 -0.021 0.000 0.196 21 K C 0.805 177.437 176.600 0.053 0.000 1.038 21 K CA 1.628 57.916 56.287 0.001 0.000 0.986 21 K CB -0.035 32.457 32.500 -0.013 0.000 0.782 21 K HN 0.580 8.804 8.250 -0.045 0.000 0.485 22 C N -5.654 113.707 119.300 0.103 0.000 2.964 22 C HA 0.256 4.777 4.460 0.100 0.000 0.358 22 C C -0.587 174.512 174.990 0.181 0.000 1.289 22 C CA -1.330 57.764 59.018 0.128 0.000 1.856 22 C CB 0.070 27.899 27.740 0.149 0.000 2.488 22 C HN -0.248 7.994 8.230 0.106 0.052 0.604 23 H N 0.781 119.875 119.070 0.040 0.000 2.770 23 H HA -0.393 4.322 4.556 0.027 -0.142 0.309 23 H C -2.294 173.055 175.328 0.035 0.000 1.206 23 H CA 0.538 56.604 56.048 0.030 0.000 1.147 23 H CB -1.298 28.475 29.762 0.017 0.000 1.422 23 H HN 0.052 8.336 8.280 0.203 0.117 0.420 24 V N -1.720 118.220 119.914 0.044 0.000 2.326 24 V HA 0.183 4.272 4.120 -0.051 0.000 0.281 24 V C -0.957 175.134 176.094 -0.004 0.000 1.015 24 V CA -1.017 61.282 62.300 -0.001 0.000 0.823 24 V CB 0.173 32.018 31.823 0.037 0.000 1.009 24 V HN -0.527 7.724 8.190 0.101 0.000 0.436 25 T N 9.005 123.527 114.554 -0.053 0.000 2.750 25 T HA -0.097 4.248 4.350 -0.009 0.000 0.286 25 T C -0.586 174.109 174.700 -0.008 0.000 0.911 25 T CA 1.098 63.180 62.100 -0.031 0.000 1.130 25 T CB -0.266 68.567 68.868 -0.060 0.000 0.873 25 T HN 0.343 8.523 8.240 -0.100 0.000 0.536 26 I N 7.099 127.679 120.570 0.018 0.000 2.312 26 I HA -0.016 4.159 4.170 0.009 0.000 0.291 26 I C 0.066 176.190 176.117 0.012 0.000 1.031 26 I CA -0.058 61.254 61.300 0.019 0.000 1.293 26 I CB -0.325 37.697 38.000 0.037 0.000 1.403 26 I HN 0.087 8.318 8.210 0.035 0.000 0.484 27 E N 7.255 127.456 120.200 0.000 0.000 2.045 27 E HA -0.053 4.291 4.350 -0.011 0.000 0.190 27 E C 0.073 176.672 176.600 -0.001 0.000 0.968 27 E CA 0.851 57.247 56.400 -0.007 0.000 0.813 27 E CB 0.552 30.244 29.700 -0.014 0.000 0.780 27 E HN 0.428 8.787 8.360 -0.002 0.000 0.455 28 K N 0.529 120.930 120.400 0.002 0.000 2.274 28 K HA 0.082 4.406 4.320 0.007 0.000 0.262 28 K C -1.375 175.233 176.600 0.014 0.000 0.961 28 K CA -0.754 55.536 56.287 0.006 0.000 0.833 28 K CB 0.689 33.189 32.500 0.001 0.000 1.102 28 K HN -0.201 8.049 8.250 -0.000 0.000 0.436 29 D N 5.727 126.143 120.400 0.026 0.000 2.359 29 D HA -0.131 4.526 4.640 0.029 0.000 0.273 29 D C -0.486 175.824 176.300 0.017 0.000 1.362 29 D CA 0.980 55.000 54.000 0.033 0.000 1.010 29 D CB -0.138 40.703 40.800 0.069 0.000 1.090 29 D HN 0.264 8.651 8.370 0.028 0.000 0.521 30 G N 0.366 109.169 108.800 0.005 0.000 2.730 30 G HA2 0.261 4.220 3.960 -0.001 0.000 0.291 30 G HA3 0.261 4.220 3.960 -0.002 0.000 0.291 30 G C 0.056 174.949 174.900 -0.011 0.000 1.456 30 G CA 0.056 45.155 45.100 -0.002 0.000 0.996 30 G HN -0.386 7.907 8.290 0.005 0.000 0.528 31 G N 5.090 113.880 108.800 -0.017 0.000 2.417 31 G HA2 -0.316 3.630 3.960 -0.024 0.000 0.233 31 G HA3 -0.316 3.632 3.960 -0.020 0.000 0.233 31 G C -0.490 174.387 174.900 -0.039 0.000 1.103 31 G CA 0.253 45.338 45.100 -0.024 0.000 0.647 31 G HN 0.585 8.865 8.290 -0.016 0.000 0.512 32 C N 1.646 120.921 119.300 -0.042 0.000 2.239 32 C HA 0.172 4.584 4.460 -0.080 0.000 0.323 32 C C -1.206 173.734 174.990 -0.084 0.000 1.205 32 C CA -2.073 56.904 59.018 -0.068 0.000 1.584 32 C CB 0.721 28.422 27.740 -0.065 0.000 2.201 32 C HN -0.680 7.423 8.230 -0.028 0.110 0.475 33 N N 4.449 123.073 118.700 -0.127 0.000 2.415 33 N HA -0.156 4.478 4.740 -0.175 0.000 0.248 33 N C -0.429 174.955 175.510 -0.211 0.000 1.271 33 N CA 0.284 53.211 53.050 -0.206 0.000 0.913 33 N CB 0.885 39.215 38.487 -0.261 0.000 1.129 33 N HN 0.451 8.757 8.380 -0.124 0.000 0.444 34 H N -2.003 117.043 119.070 -0.040 0.000 3.291 34 H HA -0.026 4.495 4.556 -0.059 0.000 0.256 34 H C -1.083 174.223 175.328 -0.036 0.000 1.315 34 H CA 0.327 56.358 56.048 -0.030 0.000 1.521 34 H CB -1.815 27.964 29.762 0.028 0.000 1.621 34 H HN 0.364 8.223 8.280 -0.701 0.000 0.498 35 M N -0.179 119.350 119.600 -0.117 0.000 3.547 35 M HA 0.241 4.921 4.480 0.066 -0.160 0.455 35 M C -2.199 173.814 176.300 -0.479 0.000 1.916 35 M CA -1.236 53.995 55.300 -0.116 0.000 0.850 35 M CB 1.794 34.347 32.600 -0.079 0.000 3.132 35 M HN -0.251 7.877 8.290 -0.242 0.017 0.494 36 V N -2.119 117.645 119.914 -0.250 0.000 2.382 36 V HA 0.059 3.844 4.120 -0.559 0.000 0.250 36 V C -0.736 175.122 176.094 -0.394 0.000 1.069 36 V CA 0.432 62.552 62.300 -0.300 0.000 1.130 36 V CB -1.421 30.439 31.823 0.061 0.000 1.165 36 V HN -0.063 8.093 8.190 -0.057 0.000 0.483 37 C N 5.717 124.577 119.300 -0.733 0.000 2.657 37 C HA 0.019 4.315 4.460 -0.273 0.000 0.404 37 C C -0.072 174.840 174.990 -0.130 0.000 1.369 37 C CA -0.699 58.106 59.018 -0.354 0.000 1.665 37 C CB -1.135 26.410 27.740 -0.325 0.000 2.453 37 C HN 0.004 7.254 8.230 -1.633 0.000 0.599 38 R N 4.375 124.826 120.500 -0.081 0.000 2.700 38 R HA 0.164 4.716 4.340 -0.002 -0.213 0.399 38 R C -0.670 175.617 176.300 -0.021 0.000 1.115 38 R CA -1.748 54.336 56.100 -0.027 0.000 1.058 38 R CB -0.748 29.541 30.300 -0.018 0.000 1.389 38 R HN 0.399 8.610 8.270 -0.099 0.000 0.582 39 N N -0.249 118.434 118.700 -0.027 0.000 2.073 39 N HA -0.233 4.494 4.740 -0.021 0.000 0.190 39 N C 0.639 176.146 175.510 -0.004 0.000 1.075 39 N CA 2.399 55.438 53.050 -0.018 0.000 0.866 39 N CB 0.224 38.698 38.487 -0.022 0.000 1.051 39 N HN 0.087 8.387 8.380 -0.039 0.056 0.437 40 Q N -1.171 118.631 119.800 0.003 0.000 2.558 40 Q HA 0.061 4.405 4.340 0.007 0.000 0.186 40 Q C 1.863 177.875 176.000 0.019 0.000 0.894 40 Q CA 1.228 57.036 55.803 0.010 0.000 0.830 40 Q CB 1.064 29.808 28.738 0.009 0.000 1.107 40 Q HN 0.300 8.572 8.270 0.004 0.000 0.620 41 N N 0.456 119.173 118.700 0.028 0.000 2.188 41 N HA -0.150 4.611 4.740 0.035 0.000 0.184 41 N C 1.437 176.979 175.510 0.053 0.000 1.018 41 N CA 3.012 56.086 53.050 0.041 0.000 0.858 41 N CB -0.208 38.309 38.487 0.050 0.000 0.989 41 N HN 0.613 9.008 8.380 0.025 0.000 0.426 42 C N -4.408 114.927 119.300 0.059 0.000 2.539 42 C HA 0.126 4.654 4.460 0.113 0.000 0.271 42 C C 1.634 176.658 174.990 0.057 0.000 1.412 42 C CA -0.918 58.151 59.018 0.085 0.000 1.729 42 C CB -1.982 25.814 27.740 0.093 0.000 1.739 42 C HN 0.217 8.463 8.230 0.047 0.012 0.570 43 K N 2.235 122.654 120.400 0.032 0.000 2.286 43 K HA -0.330 4.032 4.320 0.009 -0.036 0.203 43 K C 0.283 176.898 176.600 0.025 0.000 1.045 43 K CA 2.448 58.747 56.287 0.019 0.000 0.935 43 K CB -1.209 31.298 32.500 0.012 0.000 0.737 43 K HN -0.417 7.633 8.250 0.029 0.217 0.460 44 A N -1.579 121.261 122.820 0.034 0.000 1.843 44 A HA -0.011 4.320 4.320 0.018 0.000 0.213 44 A C 0.132 177.739 177.584 0.037 0.000 1.239 44 A CA 1.010 53.064 52.037 0.027 0.000 0.606 44 A CB 0.566 19.578 19.000 0.021 0.000 0.903 44 A HN -0.527 7.601 8.150 0.040 0.046 0.455 45 E N -3.013 117.222 120.200 0.058 0.000 2.408 45 E HA 0.203 4.593 4.350 0.067 0.000 0.275 45 E C -2.368 174.332 176.600 0.167 0.000 0.935 45 E CA -0.821 55.620 56.400 0.069 0.000 0.775 45 E CB 3.879 33.581 29.700 0.004 0.000 1.277 45 E HN -0.041 8.358 8.360 0.064 0.000 0.455 46 F N -0.291 119.637 119.950 -0.036 0.000 2.601 46 F HA 0.358 4.880 4.527 -0.007 0.000 0.309 46 F C -1.787 173.977 175.800 -0.059 0.000 1.089 46 F CA -0.565 57.424 58.000 -0.018 0.000 0.940 46 F CB 2.885 41.896 39.000 0.018 0.000 1.273 46 F HN 0.110 8.493 8.300 0.138 0.000 0.450 47 C N 6.260 125.182 119.300 -0.629 0.000 2.349 47 C HA 0.126 4.321 4.460 -0.442 0.000 0.348 47 C C -0.501 174.387 174.990 -0.170 0.000 1.223 47 C CA -0.150 58.598 59.018 -0.450 0.000 1.746 47 C CB -0.872 26.628 27.740 -0.399 0.000 2.360 47 C HN 0.456 7.957 8.230 -1.215 0.000 0.533 48 W N 2.134 123.439 121.300 0.009 0.000 2.948 48 W HA -0.438 4.290 4.660 0.113 0.000 0.183 48 W C -0.348 176.323 176.519 0.254 0.000 0.639 48 W CA 0.981 58.390 57.345 0.107 0.000 0.487 48 W CB -0.849 28.654 29.460 0.073 0.000 2.523 48 W HN 0.128 8.013 8.180 -0.492 0.000 0.398 49 V N -2.945 117.311 119.914 0.571 0.000 2.346 49 V HA -0.224 4.161 4.120 0.441 0.000 0.244 49 V C 1.099 177.468 176.094 0.458 0.000 1.037 49 V CA 2.893 65.458 62.300 0.441 0.000 1.029 49 V CB -0.416 31.592 31.823 0.308 0.000 0.663 49 V HN 0.034 8.583 8.190 0.598 0.000 0.454 50 C N -1.387 118.138 119.300 0.376 0.000 2.500 50 C HA -0.179 4.464 4.460 0.305 0.000 0.279 50 C C 0.415 175.603 174.990 0.330 0.000 1.288 50 C CA 0.746 59.952 59.018 0.313 0.000 1.710 50 C CB -0.306 27.562 27.740 0.215 0.000 2.052 50 C HN -0.307 8.133 8.230 0.350 0.000 0.488 51 L N 0.398 121.784 121.223 0.273 0.000 3.550 51 L HA -0.298 4.136 4.340 0.097 -0.035 0.523 51 L C -0.214 176.716 176.870 0.101 0.000 1.312 51 L CA 0.348 55.245 54.840 0.095 0.000 0.864 51 L CB -1.168 40.747 42.059 -0.241 0.000 1.592 51 L HN -0.466 7.960 8.230 0.328 0.000 0.859 52 G N -2.818 106.055 108.800 0.122 0.000 2.198 52 G HA2 -0.360 3.650 3.960 0.083 0.000 0.260 52 G HA3 -0.360 3.643 3.960 0.073 0.000 0.260 52 G C -1.831 173.145 174.900 0.126 0.000 1.025 52 G CA -0.238 44.920 45.100 0.097 0.000 0.769 52 G HN 0.334 8.711 8.290 0.145 0.000 0.507 53 P HA -0.061 4.481 4.420 0.203 0.000 0.273 53 P C -1.224 176.228 177.300 0.255 0.000 1.258 53 P CA -0.653 62.567 63.100 0.200 0.000 0.802 53 P CB 0.835 32.647 31.700 0.186 0.000 1.040 54 W N -0.348 120.997 121.300 0.076 0.000 2.481 54 W HA -0.084 4.646 4.660 0.118 0.000 0.293 54 W C 1.794 178.399 176.519 0.143 0.000 1.201 54 W CA 2.592 60.002 57.345 0.108 0.000 1.328 54 W CB 0.528 30.039 29.460 0.085 0.000 1.112 54 W HN 0.063 8.472 8.180 0.382 0.000 0.546 55 E N -0.484 119.851 120.200 0.226 0.000 2.065 55 E HA -0.286 4.103 4.350 0.064 0.000 0.201 55 E C -0.858 175.797 176.600 0.092 0.000 1.016 55 E CA 4.807 61.275 56.400 0.113 0.000 0.818 55 E CB -2.160 27.609 29.700 0.115 0.000 0.749 55 E HN 0.266 8.801 8.360 0.291 0.000 0.453 56 P HA -0.193 4.298 4.420 0.119 0.000 0.220 56 P C 1.181 178.554 177.300 0.120 0.000 1.144 56 P CA 2.178 65.346 63.100 0.114 0.000 0.800 56 P CB -0.675 31.090 31.700 0.109 0.000 0.772 57 H N -1.071 117.957 119.070 -0.071 0.000 2.492 57 H HA -0.204 4.315 4.556 -0.061 0.000 0.296 57 H C 1.327 176.581 175.328 -0.123 0.000 1.095 57 H CA 1.713 57.674 56.048 -0.145 0.000 1.281 57 H CB -0.414 29.116 29.762 -0.385 0.000 1.374 57 H HN 0.095 8.251 8.280 0.093 0.180 0.545 58 G N -3.749 105.056 108.800 0.009 0.000 2.920 58 G HA2 -0.089 3.809 3.960 -0.102 0.000 0.208 58 G HA3 -0.089 3.899 3.960 0.047 0.000 0.208 58 G C -0.965 174.073 174.900 0.230 0.000 1.159 58 G CA -0.262 44.860 45.100 0.037 0.000 0.784 58 G HN -0.479 7.669 8.290 0.022 0.155 0.535 59 S N -1.065 114.738 115.700 0.171 0.000 3.886 59 S HA -0.483 4.058 4.470 0.119 0.000 0.398 59 S C -0.917 173.749 174.600 0.109 0.000 0.931 59 S CA 0.328 58.613 58.200 0.142 0.000 1.217 59 S CB -1.046 62.239 63.200 0.141 0.000 0.874 59 S HN -0.115 8.082 8.310 0.151 0.203 0.521 60 A N -2.943 119.942 122.820 0.109 0.000 2.783 60 A HA -0.365 4.010 4.320 0.092 0.000 0.292 60 A C 0.119 177.743 177.584 0.066 0.000 1.495 60 A CA 1.121 53.200 52.037 0.071 0.000 0.787 60 A CB -1.283 17.717 19.000 -0.001 0.000 1.017 60 A HN 0.006 8.229 8.150 0.122 0.000 0.516 61 W N -1.848 119.419 121.300 -0.055 0.000 2.379 61 W HA -0.316 4.245 4.660 -0.165 0.000 0.307 61 W C -0.215 176.160 176.519 -0.239 0.000 1.200 61 W CA 4.210 61.453 57.345 -0.171 0.000 1.297 61 W CB -0.114 29.207 29.460 -0.232 0.000 1.140 61 W HN 0.307 8.661 8.180 0.310 0.012 0.507 62 Y N -4.247 116.209 120.300 0.260 0.000 2.265 62 Y HA -0.154 4.500 4.550 0.173 0.000 0.290 62 Y C 1.963 177.910 175.900 0.077 0.000 1.137 62 Y CA 2.045 60.239 58.100 0.156 0.000 1.147 62 Y CB -0.430 38.103 38.460 0.121 0.000 1.104 62 Y HN -0.608 7.920 8.280 0.415 0.000 0.514 63 N N -0.231 118.616 118.700 0.244 0.000 2.272 63 N HA -0.240 4.574 4.740 0.123 0.000 0.185 63 N C 0.267 175.818 175.510 0.067 0.000 1.014 63 N CA 1.892 55.020 53.050 0.130 0.000 0.870 63 N CB 0.202 38.752 38.487 0.106 0.000 0.975 63 N HN 0.106 8.662 8.380 0.294 0.000 0.433 64 C N -4.016 115.313 119.300 0.048 0.000 4.432 64 C HA -0.294 4.375 4.460 -0.041 -0.233 0.294 64 C C -1.633 173.335 174.990 -0.036 0.000 1.398 64 C CA 1.237 60.245 59.018 -0.017 0.000 1.988 64 C CB -1.526 26.196 27.740 -0.030 0.000 1.251 64 C HN 0.087 8.253 8.230 0.083 0.114 0.791 65 N N -1.562 117.124 118.700 -0.024 0.000 3.126 65 N HA 0.067 4.738 4.740 -0.114 0.000 0.233 65 N C -1.152 174.330 175.510 -0.048 0.000 1.069 65 N CA 0.023 53.029 53.050 -0.073 0.000 1.071 65 N CB 1.954 40.390 38.487 -0.084 0.000 1.683 65 N HN -0.560 7.804 8.380 0.013 0.024 0.586 66 R N 2.460 122.904 120.500 -0.094 0.000 2.033 66 R HA -0.007 4.360 4.340 0.045 0.000 0.219 66 R C -0.874 175.431 176.300 0.008 0.000 1.223 66 R CA 1.585 57.686 56.100 0.001 0.000 0.971 66 R CB 0.685 31.038 30.300 0.088 0.000 0.855 66 R HN 0.341 8.501 8.270 -0.183 0.000 0.452 67 Y N -5.440 114.771 120.300 -0.149 0.000 2.567 67 Y HA 0.219 4.661 4.550 -0.179 0.000 0.333 67 Y C -1.076 174.723 175.900 -0.168 0.000 1.106 67 Y CA -2.859 55.091 58.100 -0.250 0.000 1.157 67 Y CB 1.005 39.110 38.460 -0.590 0.000 1.277 67 Y HN -0.538 7.471 8.280 -0.451 0.000 0.490 68 N N 0.503 119.192 118.700 -0.018 0.000 2.374 68 N HA -0.206 4.516 4.740 -0.031 0.000 0.241 68 N C -0.579 174.925 175.510 -0.010 0.000 1.262 68 N CA 1.061 54.118 53.050 0.011 0.000 0.880 68 N CB 0.697 39.274 38.487 0.151 0.000 1.105 68 N HN 0.042 8.453 8.380 0.051 0.000 0.438 69 E N 0.645 120.840 120.200 -0.008 0.000 2.222 69 E HA 0.231 4.592 4.350 0.019 0.000 0.272 69 E C -1.632 175.070 176.600 0.170 0.000 0.982 69 E CA -0.521 55.892 56.400 0.023 0.000 0.842 69 E CB 1.534 31.198 29.700 -0.061 0.000 1.144 69 E HN 0.123 8.478 8.360 -0.009 0.000 0.397 70 F N 0.000 119.974 119.950 0.040 0.000 2.286 70 F HA 0.000 4.555 4.527 0.046 0.000 0.279 70 F CA 0.000 58.034 58.000 0.057 0.000 1.383 70 F CB 0.000 39.057 39.000 0.095 0.000 1.145 70 F HN 0.000 8.433 8.300 0.222 0.000 0.574