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 2jyu_1_A DATA FIRST_RESID 1 DATA SEQUENCE VPcDNVSScP SSDTcCQLTS GEWGcCPIPE AVCcSDHQHC cPQGYTcVAE DATA SEQUENCE GQcQKLAAAL EHHHHHH 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 V HA 0.000 4.104 4.120 -0.026 0.000 0.244 1 V C 0.000 176.037 176.094 -0.095 0.000 1.182 1 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 1 V CB 0.000 31.813 31.823 -0.016 0.000 1.184 2 P HA 0.237 4.537 4.420 -0.199 0.000 0.280 2 P C -1.280 175.739 177.300 -0.469 0.000 1.386 2 P CA -0.123 62.835 63.100 -0.236 0.000 0.899 2 P CB -0.626 30.955 31.700 -0.198 0.000 1.098 3 c N 2.896 121.215 118.600 -0.469 0.000 3.482 3 c HA 0.216 3.858 4.570 -1.546 0.000 0.208 3 c C -1.386 172.411 174.090 -0.488 0.000 1.306 3 c CA -2.423 53.437 56.329 -0.782 0.000 1.254 3 c CB 0.258 42.565 42.510 -0.339 0.000 1.832 3 c HN 0.141 8.192 8.230 -0.298 0.000 0.554 4 D N 2.536 122.668 120.400 -0.446 0.000 4.488 4 D HA -0.332 4.196 4.640 -0.188 0.000 0.303 4 D C -1.236 174.991 176.300 -0.122 0.000 2.374 4 D CA 1.338 55.209 54.000 -0.216 0.000 1.117 4 D CB 0.487 41.214 40.800 -0.123 0.000 1.102 4 D HN 0.008 8.063 8.370 -0.524 0.000 1.284 5 N N -1.245 117.418 118.700 -0.062 0.000 2.177 5 N HA 0.065 4.778 4.740 -0.045 0.000 0.218 5 N C 0.486 175.990 175.510 -0.011 0.000 1.182 5 N CA 0.072 53.100 53.050 -0.037 0.000 0.882 5 N CB 0.621 39.089 38.487 -0.032 0.000 1.052 5 N HN 0.078 8.429 8.380 -0.048 0.000 0.519 6 V N 0.214 120.131 119.914 0.004 0.000 2.331 6 V HA -0.023 4.107 4.120 0.017 0.000 0.242 6 V C 0.246 176.359 176.094 0.031 0.000 1.034 6 V CA 1.785 64.100 62.300 0.024 0.000 1.027 6 V CB 0.175 32.025 31.823 0.045 0.000 0.667 6 V HN -0.330 7.801 8.190 -0.000 0.059 0.457 7 S N -0.223 115.505 115.700 0.046 0.000 2.789 7 S HA 0.118 4.610 4.470 0.036 0.000 0.286 7 S C -1.263 173.369 174.600 0.053 0.000 1.153 7 S CA -0.855 57.376 58.200 0.052 0.000 1.084 7 S CB 0.595 63.839 63.200 0.073 0.000 1.036 7 S HN -0.016 8.326 8.310 0.054 0.000 0.484 8 S N 5.121 120.838 115.700 0.028 0.000 2.690 8 S HA 0.187 4.667 4.470 0.016 0.000 0.285 8 S C -0.831 173.789 174.600 0.033 0.000 1.135 8 S CA -0.893 57.318 58.200 0.019 0.000 1.020 8 S CB 1.771 64.970 63.200 -0.002 0.000 1.159 8 S HN -0.116 8.207 8.310 0.022 0.000 0.534 9 c N 2.473 121.089 118.600 0.026 0.000 2.386 9 c HA 0.472 5.062 4.570 0.034 0.000 0.318 9 c C -1.950 172.151 174.090 0.019 0.000 1.128 9 c CA -1.724 54.624 56.329 0.031 0.000 1.438 9 c CB -1.172 41.364 42.510 0.043 0.000 1.987 9 c HN 0.418 8.657 8.230 0.015 0.000 0.426 10 P HA 0.243 4.667 4.420 0.008 0.000 0.278 10 P C -1.477 175.830 177.300 0.012 0.000 1.266 10 P CA -0.277 62.830 63.100 0.011 0.000 0.807 10 P CB 0.571 32.276 31.700 0.009 0.000 1.094 11 S N -2.189 113.516 115.700 0.009 0.000 3.381 11 S HA -0.254 4.220 4.470 0.007 0.000 0.636 11 S C -0.279 174.327 174.600 0.011 0.000 2.614 11 S CA 1.016 59.221 58.200 0.009 0.000 2.810 11 S CB -0.499 62.706 63.200 0.009 0.000 0.331 11 S HN 0.079 8.393 8.310 0.007 0.000 1.788 12 S N 2.686 118.392 115.700 0.011 0.000 3.455 12 S HA -0.151 4.327 4.470 0.013 0.000 0.288 12 S C -1.253 173.356 174.600 0.015 0.000 1.231 12 S CA 0.781 58.989 58.200 0.012 0.000 1.031 12 S CB -0.734 62.473 63.200 0.011 0.000 1.570 12 S HN 0.145 8.460 8.310 0.010 0.000 0.519 13 D N 3.703 124.114 120.400 0.018 0.000 2.652 13 D HA 0.245 4.898 4.640 0.021 0.000 0.285 13 D C -1.797 174.521 176.300 0.030 0.000 1.173 13 D CA -0.603 53.411 54.000 0.023 0.000 0.981 13 D CB 3.963 44.778 40.800 0.024 0.000 1.440 13 D HN -0.422 7.933 8.370 0.018 0.026 0.485 14 T N -0.052 114.524 114.554 0.038 0.000 2.876 14 T HA 0.259 4.639 4.350 0.050 0.000 0.289 14 T C -1.600 173.145 174.700 0.076 0.000 1.014 14 T CA -1.543 60.589 62.100 0.052 0.000 0.986 14 T CB 1.703 70.600 68.868 0.047 0.000 1.021 14 T HN 0.282 8.544 8.240 0.036 0.000 0.458 15 c N 6.479 125.145 118.600 0.110 0.000 2.482 15 c HA 0.233 5.030 4.570 0.158 -0.132 0.378 15 c C 0.457 174.687 174.090 0.233 0.000 1.284 15 c CA 0.149 56.589 56.329 0.185 0.000 1.826 15 c CB -1.044 41.592 42.510 0.211 0.000 2.473 15 c HN 0.486 8.775 8.230 0.099 0.000 0.562 16 C N 7.232 126.632 119.300 0.168 0.000 2.435 16 C HA 0.395 4.880 4.460 0.042 0.000 0.333 16 C C -1.524 173.389 174.990 -0.127 0.000 1.202 16 C CA -2.382 56.659 59.018 0.039 0.000 1.830 16 C CB 3.943 31.679 27.740 -0.007 0.000 2.326 16 C HN 0.793 9.114 8.230 0.152 0.000 0.507 17 Q N 2.901 122.439 119.800 -0.437 0.000 2.212 17 Q HA 0.017 3.601 4.340 -1.260 0.000 0.238 17 Q C -1.073 174.643 176.000 -0.474 0.000 0.955 17 Q CA -0.529 54.739 55.803 -0.891 0.000 0.906 17 Q CB 1.667 29.708 28.738 -1.161 0.000 1.215 17 Q HN 0.190 8.269 8.270 -0.319 0.000 0.478 18 L N 1.346 122.292 121.223 -0.462 0.000 2.242 18 L HA 0.454 4.675 4.340 -0.197 0.000 0.261 18 L C -0.271 176.475 176.870 -0.207 0.000 1.052 18 L CA -0.948 53.744 54.840 -0.247 0.000 0.972 18 L CB 2.331 44.292 42.059 -0.164 0.000 1.562 18 L HN 0.208 8.048 8.230 -0.650 0.000 0.509 19 T N -0.704 113.774 114.554 -0.127 0.000 3.293 19 T HA 0.219 4.506 4.350 -0.104 0.000 0.276 19 T C -0.217 174.445 174.700 -0.064 0.000 1.003 19 T CA 0.044 62.089 62.100 -0.092 0.000 0.916 19 T CB -0.340 68.487 68.868 -0.069 0.000 1.134 19 T HN 0.041 8.218 8.240 -0.106 0.000 0.530 20 S N 0.734 116.395 115.700 -0.064 0.000 3.009 20 S HA 0.212 4.668 4.470 -0.023 0.000 0.254 20 S C -0.211 174.381 174.600 -0.012 0.000 1.004 20 S CA 0.197 58.379 58.200 -0.031 0.000 1.119 20 S CB 0.700 63.887 63.200 -0.022 0.000 1.075 20 S HN -0.054 8.127 8.310 -0.093 0.074 0.618 21 G N 0.309 109.094 108.800 -0.024 0.000 2.153 21 G HA2 -0.377 3.604 3.960 0.035 0.000 0.252 21 G HA3 -0.377 3.612 3.960 0.049 0.000 0.252 21 G C -1.133 173.824 174.900 0.094 0.000 0.994 21 G CA 0.518 45.638 45.100 0.033 0.000 0.698 21 G HN 0.164 8.416 8.290 -0.064 0.000 0.521 22 E N -1.300 118.921 120.200 0.035 0.000 2.256 22 E HA 0.256 4.753 4.350 0.246 0.000 0.267 22 E C -1.889 174.747 176.600 0.061 0.000 0.892 22 E CA -1.939 54.534 56.400 0.122 0.000 0.775 22 E CB 2.350 32.092 29.700 0.070 0.000 1.207 22 E HN -0.315 7.969 8.360 -0.042 0.050 0.420 23 W N 0.379 121.679 121.300 0.000 0.000 2.551 23 W HA 0.315 5.066 4.660 0.000 -0.090 0.330 23 W C 0.052 176.571 176.519 0.000 0.000 1.063 23 W CA -0.863 56.483 57.345 0.000 0.000 1.222 23 W CB 1.764 31.224 29.460 0.001 0.000 1.349 23 W HN 0.126 8.580 8.180 0.457 0.000 0.536 24 G N 0.120 109.026 108.800 0.177 0.000 3.105 24 G HA2 0.320 4.349 3.960 0.114 0.000 0.277 24 G HA3 0.320 4.317 3.960 0.061 0.000 0.277 24 G C -2.945 172.019 174.900 0.107 0.000 1.375 24 G CA -1.739 43.427 45.100 0.110 0.000 0.962 24 G HN 0.599 8.964 8.290 0.125 0.000 0.541 25 c N 0.320 118.961 118.600 0.068 0.000 2.358 25 c HA 0.941 5.670 4.570 0.076 -0.113 0.342 25 c C 0.281 174.394 174.090 0.038 0.000 1.234 25 c CA -1.614 54.750 56.329 0.058 0.000 1.969 25 c CB 0.549 43.086 42.510 0.045 0.000 2.346 25 c HN 0.224 8.486 8.230 0.054 0.000 0.525 26 C N 6.680 126.003 119.300 0.037 0.000 2.347 26 C HA 0.359 4.828 4.460 0.015 0.000 0.353 26 C C -0.716 174.284 174.990 0.017 0.000 1.273 26 C CA -1.855 57.176 59.018 0.023 0.000 1.861 26 C CB 2.137 29.892 27.740 0.024 0.000 2.420 26 C HN 0.591 8.849 8.230 0.047 0.000 0.542 27 P HA 0.163 4.589 4.420 0.010 0.000 0.253 27 P C -1.870 175.433 177.300 0.006 0.000 1.260 27 P CA 0.584 63.689 63.100 0.008 0.000 0.800 27 P CB 0.202 31.904 31.700 0.004 0.000 1.162 28 I N -2.778 117.796 120.570 0.007 0.000 2.956 28 I HA 0.474 4.646 4.170 0.003 0.000 0.311 28 I C -2.077 174.045 176.117 0.008 0.000 1.436 28 I CA -3.305 57.998 61.300 0.005 0.000 0.872 28 I CB -0.156 37.844 38.000 0.001 0.000 2.099 28 I HN -0.658 7.456 8.210 0.009 0.101 0.624 29 P HA 0.204 4.634 4.420 0.017 0.000 0.214 29 P C -1.579 175.729 177.300 0.012 0.000 1.807 29 P CA -0.373 62.736 63.100 0.014 0.000 0.921 29 P CB -1.578 30.133 31.700 0.017 0.000 1.835 30 E N 1.199 121.405 120.200 0.009 0.000 2.391 30 E HA 0.087 4.443 4.350 0.010 0.000 0.256 30 E C -1.424 175.179 176.600 0.006 0.000 0.975 30 E CA -1.169 55.236 56.400 0.008 0.000 0.881 30 E CB 1.263 30.965 29.700 0.004 0.000 1.728 30 E HN -0.748 7.534 8.360 0.007 0.082 0.446 31 A N -1.223 121.599 122.820 0.003 0.000 2.436 31 A HA -0.133 4.185 4.320 -0.003 0.000 0.686 31 A C -0.742 176.845 177.584 0.005 0.000 0.139 31 A CA 0.335 52.371 52.037 -0.000 0.000 0.026 31 A CB -0.026 18.971 19.000 -0.005 0.000 3.974 31 A HN 0.206 8.359 8.150 0.004 0.000 0.548 32 V N -3.350 116.566 119.914 0.004 0.000 3.513 32 V HA 0.090 4.220 4.120 0.017 0.000 0.297 32 V C 0.082 176.180 176.094 0.007 0.000 1.058 32 V CA -0.718 61.589 62.300 0.012 0.000 1.003 32 V CB 1.184 33.018 31.823 0.019 0.000 1.236 32 V HN -0.034 8.155 8.190 -0.003 0.000 0.436 33 C N -4.751 114.556 119.300 0.013 0.000 3.843 33 C HA 0.323 4.783 4.460 -0.000 0.000 0.305 33 C C -0.041 174.958 174.990 0.015 0.000 2.482 33 C CA -0.664 58.359 59.018 0.008 0.000 1.563 33 C CB 0.285 28.030 27.740 0.009 0.000 3.238 33 C HN 0.371 8.614 8.230 0.021 0.000 0.423 34 c N 3.644 122.260 118.600 0.026 0.000 2.295 34 c HA 0.323 4.914 4.570 0.035 0.000 0.331 34 c C -0.058 174.057 174.090 0.042 0.000 1.280 34 c CA -0.566 55.786 56.329 0.038 0.000 1.746 34 c CB 0.976 43.517 42.510 0.051 0.000 2.328 34 c HN 0.070 8.316 8.230 0.027 0.000 0.521 35 S N 0.784 116.509 115.700 0.043 0.000 2.364 35 S HA 0.151 4.955 4.470 0.062 -0.297 0.274 35 S C -1.145 173.495 174.600 0.066 0.000 1.016 35 S CA 0.114 58.341 58.200 0.045 0.000 1.332 35 S CB 1.991 65.195 63.200 0.006 0.000 1.056 35 S HN 0.430 8.766 8.310 0.043 0.000 0.525 36 D N 3.121 123.562 120.400 0.068 0.000 2.705 36 D HA -0.345 4.355 4.640 0.099 0.000 0.240 36 D C -0.564 175.816 176.300 0.134 0.000 1.137 36 D CA 1.094 55.157 54.000 0.105 0.000 0.677 36 D CB -1.025 39.852 40.800 0.127 0.000 1.049 36 D HN 0.164 8.564 8.370 0.051 0.000 0.427 37 H N -3.455 115.596 119.070 -0.032 0.000 2.820 37 H HA -0.388 4.127 4.556 -0.069 0.000 0.295 37 H C -1.550 173.679 175.328 -0.165 0.000 1.187 37 H CA 1.326 57.315 56.048 -0.098 0.000 1.144 37 H CB -0.945 28.739 29.762 -0.129 0.000 1.354 37 H HN 0.112 8.416 8.280 0.039 0.000 0.395 38 Q N -4.368 115.435 119.800 0.006 0.000 2.401 38 Q HA -0.381 4.040 4.340 0.052 -0.050 0.355 38 Q C -1.196 174.813 176.000 0.015 0.000 1.355 38 Q CA 1.214 57.028 55.803 0.017 0.000 0.971 38 Q CB -0.982 27.756 28.738 -0.000 0.000 1.102 38 Q HN -0.365 7.781 8.270 0.017 0.135 0.309 39 H N 0.354 119.473 119.070 0.081 0.000 3.412 39 H HA 0.180 4.771 4.556 0.059 0.000 0.233 39 H C -0.607 174.752 175.328 0.053 0.000 0.953 39 H CA 0.882 56.968 56.048 0.063 0.000 1.049 39 H CB 3.052 32.848 29.762 0.057 0.000 1.406 39 H HN 0.326 8.713 8.280 0.180 0.000 0.557 40 C N -1.768 117.646 119.300 0.190 0.000 3.002 40 C HA 0.145 4.663 4.460 0.098 0.000 0.274 40 C C -1.014 174.053 174.990 0.128 0.000 2.224 40 C CA 0.853 59.943 59.018 0.120 0.000 1.788 40 C CB 1.701 29.494 27.740 0.089 0.000 1.444 40 C HN 0.444 8.790 8.230 0.193 0.000 0.740 41 c N 1.396 120.082 118.600 0.142 0.000 2.293 41 c HA 0.320 5.052 4.570 0.271 0.000 0.323 41 c C -2.389 171.804 174.090 0.172 0.000 1.240 41 c CA -3.933 52.523 56.329 0.212 0.000 1.497 41 c CB -0.731 41.911 42.510 0.220 0.000 2.171 41 c HN 0.038 8.345 8.230 0.128 0.000 0.465 42 P HA 0.040 4.486 4.420 0.044 0.000 0.317 42 P C 0.684 177.984 177.300 -0.001 0.000 1.316 42 P CA -0.189 62.938 63.100 0.045 0.000 0.744 42 P CB 1.141 32.847 31.700 0.010 0.000 1.521 43 Q N -1.367 118.405 119.800 -0.048 0.000 2.253 43 Q HA 0.002 4.324 4.340 -0.030 0.000 0.210 43 Q C 0.769 176.685 176.000 -0.140 0.000 0.907 43 Q CA 1.151 56.917 55.803 -0.062 0.000 0.948 43 Q CB -0.394 28.316 28.738 -0.047 0.000 1.033 43 Q HN 0.484 8.728 8.270 -0.043 0.000 0.471 44 G N -1.070 107.550 108.800 -0.300 0.000 2.744 44 G HA2 0.026 3.785 3.960 -0.334 0.000 0.211 44 G HA3 0.026 3.492 3.960 -0.824 0.000 0.211 44 G C -0.824 173.668 174.900 -0.681 0.000 1.146 44 G CA -0.125 44.636 45.100 -0.565 0.000 0.787 44 G HN 0.165 8.169 8.290 -0.276 0.121 0.534 45 Y N -3.248 117.073 120.300 0.034 0.000 2.665 45 Y HA 0.181 4.750 4.550 0.031 0.000 0.336 45 Y C -1.812 174.102 175.900 0.023 0.000 1.085 45 Y CA -2.506 55.612 58.100 0.030 0.000 1.096 45 Y CB 1.980 40.457 38.460 0.029 0.000 1.301 45 Y HN -0.936 7.194 8.280 -0.189 0.037 0.493 46 T N 1.314 115.986 114.554 0.196 0.000 2.929 46 T HA 0.266 4.669 4.350 0.088 0.000 0.284 46 T C -0.526 174.232 174.700 0.096 0.000 1.014 46 T CA -0.615 61.550 62.100 0.109 0.000 1.051 46 T CB 1.966 70.880 68.868 0.077 0.000 1.028 46 T HN -0.134 8.140 8.240 0.228 0.102 0.485 47 c N 4.099 122.741 118.600 0.069 0.000 2.289 47 c HA 0.259 4.865 4.570 0.060 0.000 0.340 47 c C -0.043 174.071 174.090 0.040 0.000 1.152 47 c CA -1.693 54.669 56.329 0.055 0.000 1.650 47 c CB -2.407 40.133 42.510 0.050 0.000 2.203 47 c HN 0.183 8.450 8.230 0.061 0.000 0.511 48 V N 5.243 125.176 119.914 0.033 0.000 2.547 48 V HA 0.150 4.284 4.120 0.024 0.000 0.299 48 V C -0.798 175.306 176.094 0.016 0.000 1.040 48 V CA -0.808 61.506 62.300 0.023 0.000 0.913 48 V CB 2.233 34.066 31.823 0.018 0.000 0.992 48 V HN -0.208 8.002 8.190 0.033 0.000 0.449 49 A N 4.305 127.133 122.820 0.014 0.000 2.351 49 A HA 0.102 4.429 4.320 0.012 0.000 0.257 49 A C -0.558 177.030 177.584 0.006 0.000 1.087 49 A CA -0.024 52.020 52.037 0.011 0.000 0.798 49 A CB 0.581 19.588 19.000 0.011 0.000 1.033 49 A HN 0.010 8.169 8.150 0.015 0.000 0.488 50 E N -0.142 120.060 120.200 0.004 0.000 2.414 50 E HA -0.297 4.053 4.350 0.000 0.000 0.173 50 E C -0.515 176.084 176.600 -0.002 0.000 1.551 50 E CA 0.255 56.655 56.400 0.001 0.000 0.661 50 E CB -0.485 29.216 29.700 0.001 0.000 1.108 50 E HN 0.498 8.862 8.360 0.006 0.000 0.365 51 G N -1.450 107.348 108.800 -0.004 0.000 2.104 51 G HA2 -0.078 3.875 3.960 -0.012 0.000 0.055 51 G HA3 -0.078 3.876 3.960 -0.011 0.000 0.055 51 G C -1.766 173.126 174.900 -0.014 0.000 0.815 51 G CA -0.211 44.883 45.100 -0.010 0.000 1.125 51 G HN 0.167 8.455 8.290 -0.003 0.000 0.379 52 Q N -0.633 119.156 119.800 -0.019 0.000 2.832 52 Q HA 0.144 4.475 4.340 -0.015 0.000 0.331 52 Q C -1.320 174.666 176.000 -0.023 0.000 0.833 52 Q CA -0.590 55.198 55.803 -0.026 0.000 0.794 52 Q CB 2.182 30.889 28.738 -0.052 0.000 1.387 52 Q HN -0.069 8.191 8.270 -0.017 0.000 0.508 53 c N 0.963 119.544 118.600 -0.032 0.000 2.452 53 c HA 0.584 5.367 4.570 0.037 -0.192 0.379 53 c C 0.124 174.172 174.090 -0.070 0.000 1.275 53 c CA -0.777 55.553 56.329 0.002 0.000 2.056 53 c CB -1.087 41.466 42.510 0.071 0.000 2.506 53 c HN 0.376 8.579 8.230 -0.045 0.000 0.560 54 Q N 3.465 123.287 119.800 0.036 0.000 2.479 54 Q HA 0.149 4.469 4.340 -0.034 0.000 0.276 54 Q C -1.611 174.484 176.000 0.159 0.000 0.989 54 Q CA -0.377 55.452 55.803 0.044 0.000 0.864 54 Q CB 4.237 32.963 28.738 -0.021 0.000 1.444 54 Q HN 0.760 9.080 8.270 0.082 0.000 0.388 55 K N 2.881 123.423 120.400 0.236 0.000 2.132 55 K HA 0.426 4.826 4.320 0.133 0.000 0.241 55 K C -0.009 176.653 176.600 0.104 0.000 1.000 55 K CA -0.485 55.903 56.287 0.168 0.000 0.911 55 K CB 1.191 33.798 32.500 0.178 0.000 1.093 55 K HN 0.318 8.755 8.250 0.313 0.000 0.460 56 L N -3.732 117.533 121.223 0.070 0.000 2.902 56 L HA 0.298 4.668 4.340 0.050 0.000 0.254 56 L C -0.466 176.426 176.870 0.037 0.000 1.115 56 L CA 0.437 55.306 54.840 0.048 0.000 0.947 56 L CB 0.453 42.533 42.059 0.036 0.000 1.369 56 L HN 0.642 8.911 8.230 0.064 0.000 0.538 57 A N 0.492 123.332 122.820 0.034 0.000 2.624 57 A HA 0.162 4.491 4.320 0.015 0.000 0.267 57 A C -0.939 176.654 177.584 0.014 0.000 1.282 57 A CA -0.562 51.485 52.037 0.018 0.000 0.934 57 A CB 0.801 19.806 19.000 0.008 0.000 1.510 57 A HN -0.639 7.534 8.150 0.039 0.000 0.477 58 A N -2.300 120.517 122.820 -0.005 0.000 1.848 58 A HA -0.270 4.028 4.320 -0.037 0.000 0.241 58 A C -1.365 176.212 177.584 -0.013 0.000 1.341 58 A CA 0.300 52.323 52.037 -0.023 0.000 0.706 58 A CB -1.016 17.963 19.000 -0.035 0.000 1.189 58 A HN 0.056 8.201 8.150 -0.009 0.000 0.259 59 A N 0.846 123.652 122.820 -0.023 0.000 2.374 59 A HA 0.129 4.458 4.320 0.016 0.000 0.317 59 A C -0.454 177.096 177.584 -0.057 0.000 1.094 59 A CA -0.764 51.265 52.037 -0.013 0.000 0.765 59 A CB 1.702 20.701 19.000 -0.000 0.000 1.268 59 A HN -0.231 7.899 8.150 -0.032 0.000 0.438 60 L N -1.020 120.170 121.223 -0.054 0.000 3.843 60 L HA -0.280 4.005 4.340 -0.093 0.000 0.411 60 L C -0.222 176.483 176.870 -0.275 0.000 1.205 60 L CA 0.517 55.280 54.840 -0.129 0.000 0.945 60 L CB -0.610 41.378 42.059 -0.118 0.000 1.929 60 L HN 0.453 8.681 8.230 -0.003 0.000 0.934 61 E N -0.058 120.010 120.200 -0.220 0.000 2.335 61 E HA -0.084 4.083 4.350 -0.305 0.000 0.191 61 E C -0.839 175.617 176.600 -0.240 0.000 1.077 61 E CA -0.357 55.885 56.400 -0.262 0.000 1.010 61 E CB 0.051 29.637 29.700 -0.190 0.000 1.141 61 E HN -0.000 8.259 8.360 -0.137 0.019 0.452 62 H N -2.392 116.633 119.070 -0.075 0.000 3.074 62 H HA -0.166 4.441 4.556 0.085 0.000 0.321 62 H C -0.667 174.664 175.328 0.005 0.000 0.981 62 H CA 0.220 56.252 56.048 -0.026 0.000 1.019 62 H CB -0.881 28.772 29.762 -0.180 0.000 1.593 62 H HN -0.194 7.741 8.280 -0.386 0.113 0.355 63 H N 0.831 120.020 119.070 0.198 0.000 2.533 63 H HA 0.058 4.709 4.556 0.158 0.000 0.271 63 H C 0.197 175.703 175.328 0.297 0.000 1.000 63 H CA 0.391 56.554 56.048 0.191 0.000 1.149 63 H CB 0.113 29.953 29.762 0.129 0.000 1.375 63 H HN 0.076 8.544 8.280 0.314 0.000 0.582 64 H N -1.657 117.635 119.070 0.370 0.000 2.605 64 H HA 0.096 4.793 4.556 0.236 0.000 0.308 64 H C -0.950 174.571 175.328 0.322 0.000 1.080 64 H CA -0.085 56.142 56.048 0.299 0.000 1.119 64 H CB -0.499 29.398 29.762 0.225 0.000 1.479 64 H HN -0.059 8.466 8.280 0.570 0.097 0.537 65 H N -1.015 118.138 119.070 0.139 0.000 3.678 65 H HA 0.068 4.631 4.556 0.012 0.000 0.241 65 H C -1.002 174.426 175.328 0.167 0.000 1.605 65 H CA -0.610 55.489 56.048 0.085 0.000 1.577 65 H CB 1.118 30.929 29.762 0.081 0.000 0.844 65 H HN -0.270 8.189 8.280 0.463 0.099 0.817 66 H N -1.767 117.421 119.070 0.197 0.000 4.618 66 H HA -0.171 4.462 4.556 0.129 0.000 0.257 66 H C -0.489 174.935 175.328 0.159 0.000 0.545 66 H CA 0.486 56.617 56.048 0.138 0.000 0.688 66 H CB -0.003 29.830 29.762 0.119 0.000 0.965 66 H HN -0.048 8.427 8.280 0.324 0.000 0.303 67 H N 0.000 119.133 119.070 0.104 0.000 2.539 67 H HA 0.000 4.598 4.556 0.070 0.000 0.296 67 H CA 0.000 56.087 56.048 0.066 0.000 1.023 67 H CB 0.000 29.753 29.762 -0.014 0.000 1.292 67 H HN 0.000 8.351 8.280 0.118 0.000 0.496