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 1dax_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARKFYVDQDE CIACESCVEI APGAFAMDPE IEKAYVKDVE GASQEEVEEA DATA SEQUENCE MDTCPVQCIH WEDE 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 A HA 0.000 4.341 4.320 0.035 0.000 0.244 1 A C 0.000 177.625 177.584 0.069 0.000 1.274 1 A CA 0.000 52.061 52.037 0.041 0.000 0.836 1 A CB 0.000 19.026 19.000 0.043 0.000 0.831 2 R N 0.781 121.343 120.500 0.105 0.000 2.338 2 R HA 0.139 4.584 4.340 0.176 0.000 0.317 2 R C -0.893 175.541 176.300 0.224 0.000 0.968 2 R CA -0.392 55.822 56.100 0.189 0.000 0.849 2 R CB 1.052 31.485 30.300 0.222 0.000 1.128 2 R HN 0.141 8.470 8.270 0.099 0.000 0.448 3 K N 3.445 123.981 120.400 0.227 0.000 2.082 3 K HA 0.313 4.497 4.320 -0.227 0.000 0.246 3 K C -1.837 174.856 176.600 0.155 0.000 1.061 3 K CA -1.328 54.945 56.287 -0.022 0.000 0.952 3 K CB 2.634 35.065 32.500 -0.115 0.000 1.513 3 K HN 0.527 8.845 8.250 0.263 0.090 0.631 4 F N -7.724 112.288 119.950 0.103 0.000 3.198 4 F HA 0.149 4.872 4.527 0.182 -0.086 0.333 4 F C -2.342 173.519 175.800 0.101 0.000 1.072 4 F CA -0.960 57.032 58.000 -0.014 0.000 0.846 4 F CB 1.177 39.746 39.000 -0.719 0.000 1.557 4 F HN -0.192 7.834 8.300 -0.458 0.000 0.446 5 Y N -7.663 112.727 120.300 0.150 0.000 2.961 5 Y HA 0.193 4.722 4.550 -0.035 0.000 0.391 5 Y C -3.151 172.752 175.900 0.005 0.000 1.385 5 Y CA -0.483 57.618 58.100 0.002 0.000 1.106 5 Y CB 0.013 38.434 38.460 -0.063 0.000 2.965 5 Y HN -0.238 8.013 8.280 -0.047 0.000 0.351 6 V N -2.871 117.017 119.914 -0.045 0.000 3.226 6 V HA 0.265 4.365 4.120 -0.182 -0.089 0.304 6 V C -1.249 175.000 176.094 0.257 0.000 1.336 6 V CA -2.428 59.887 62.300 0.025 0.000 1.066 6 V CB 3.409 35.480 31.823 0.412 0.000 1.087 6 V HN -0.146 8.243 8.190 0.332 0.000 0.451 7 D N 0.920 121.470 120.400 0.249 0.000 2.980 7 D HA 0.267 5.080 4.640 0.288 0.000 0.333 7 D C 0.988 177.410 176.300 0.203 0.000 1.356 7 D CA -1.309 52.846 54.000 0.259 0.000 0.847 7 D CB -0.067 40.882 40.800 0.249 0.000 1.122 7 D HN 0.216 8.710 8.370 0.206 0.000 0.475 8 Q N 0.946 120.884 119.800 0.231 0.000 2.315 8 Q HA -0.498 3.952 4.340 0.183 0.000 0.214 8 Q C 1.226 177.295 176.000 0.115 0.000 1.003 8 Q CA 2.792 58.702 55.803 0.179 0.000 1.022 8 Q CB -1.169 27.671 28.738 0.169 0.000 1.108 8 Q HN 0.719 9.111 8.270 0.294 0.055 0.481 9 D N -1.035 119.437 120.400 0.120 0.000 2.117 9 D HA -0.230 4.453 4.640 0.072 0.000 0.197 9 D C 0.553 176.895 176.300 0.070 0.000 0.987 9 D CA 3.153 57.206 54.000 0.088 0.000 0.829 9 D CB 0.239 41.096 40.800 0.095 0.000 0.961 9 D HN 0.958 8.987 8.370 0.150 0.431 0.460 10 E N -2.424 117.822 120.200 0.076 0.000 2.405 10 E HA 0.103 4.477 4.350 0.041 0.000 0.214 10 E C -1.617 174.999 176.600 0.027 0.000 1.101 10 E CA -1.350 55.080 56.400 0.050 0.000 1.254 10 E CB -0.074 29.660 29.700 0.057 0.000 1.240 10 E HN -0.463 7.957 8.360 0.100 0.000 0.439 11 C N 1.536 120.854 119.300 0.031 0.000 2.255 11 C HA 0.362 4.809 4.460 -0.022 0.000 0.326 11 C C 0.412 175.402 174.990 -0.000 0.000 1.258 11 C CA -1.561 57.460 59.018 0.005 0.000 1.676 11 C CB -0.535 27.221 27.740 0.028 0.000 2.314 11 C HN -0.686 7.404 8.230 0.047 0.168 0.509 12 I N 5.893 126.453 120.570 -0.016 0.000 2.110 12 I HA -0.168 3.999 4.170 -0.005 0.000 0.236 12 I C -0.109 176.000 176.117 -0.013 0.000 1.068 12 I CA 2.624 63.916 61.300 -0.013 0.000 1.333 12 I CB 0.068 38.057 38.000 -0.019 0.000 1.054 12 I HN 0.500 8.693 8.210 -0.029 0.000 0.402 13 A N -2.457 120.350 122.820 -0.022 0.000 2.317 13 A HA -0.072 4.241 4.320 -0.012 0.000 0.223 13 A C -0.993 176.575 177.584 -0.027 0.000 2.882 13 A CA -0.471 51.555 52.037 -0.018 0.000 1.701 13 A CB -1.397 17.597 19.000 -0.011 0.000 0.192 13 A HN -0.167 7.963 8.150 -0.034 0.000 0.653 14 C N 0.515 119.789 119.300 -0.045 0.000 2.370 14 C HA 0.223 4.661 4.460 -0.037 0.000 0.354 14 C C 0.551 175.501 174.990 -0.067 0.000 1.218 14 C CA -1.197 57.791 59.018 -0.051 0.000 2.154 14 C CB 1.537 29.241 27.740 -0.059 0.000 2.391 14 C HN -0.122 8.076 8.230 -0.053 0.000 0.540 15 E N 3.514 123.682 120.200 -0.052 0.000 2.437 15 E HA 0.073 4.387 4.350 -0.059 0.000 0.189 15 E C 0.296 176.851 176.600 -0.076 0.000 1.054 15 E CA 0.103 56.471 56.400 -0.053 0.000 0.874 15 E CB -0.579 29.108 29.700 -0.021 0.000 1.011 15 E HN 0.440 8.776 8.360 -0.040 0.000 0.474 16 S N 1.643 117.288 115.700 -0.091 0.000 2.380 16 S HA -0.511 3.918 4.470 -0.067 0.000 0.229 16 S C 1.202 175.730 174.600 -0.121 0.000 1.050 16 S CA 4.056 62.199 58.200 -0.094 0.000 1.100 16 S CB -0.013 63.126 63.200 -0.102 0.000 0.984 16 S HN -0.390 7.774 8.310 -0.088 0.094 0.434 17 C N -1.768 117.407 119.300 -0.207 0.000 2.462 17 C HA -0.252 4.097 4.460 -0.185 0.000 0.278 17 C C 1.670 176.579 174.990 -0.134 0.000 1.253 17 C CA 2.619 61.481 59.018 -0.259 0.000 1.713 17 C CB -1.729 25.628 27.740 -0.637 0.000 2.049 17 C HN 0.311 8.393 8.230 -0.246 0.000 0.477 18 V N 1.785 121.631 119.914 -0.113 0.000 2.313 18 V HA -0.532 3.796 4.120 0.122 -0.134 0.253 18 V C 2.688 178.795 176.094 0.020 0.000 1.070 18 V CA 3.815 66.131 62.300 0.027 0.000 1.057 18 V CB -0.568 31.276 31.823 0.035 0.000 0.653 18 V HN -0.341 7.735 8.190 -0.191 0.000 0.450 19 E N -0.674 119.518 120.200 -0.012 0.000 2.028 19 E HA -0.280 4.074 4.350 0.006 0.000 0.191 19 E C 1.812 178.409 176.600 -0.004 0.000 0.988 19 E CA 2.844 59.241 56.400 -0.006 0.000 0.799 19 E CB 0.397 30.087 29.700 -0.017 0.000 0.755 19 E HN -0.046 8.285 8.360 -0.037 0.007 0.447 20 I N -3.642 116.917 120.570 -0.019 0.000 3.294 20 I HA -0.339 3.825 4.170 -0.009 0.000 0.287 20 I C -1.500 174.619 176.117 0.004 0.000 1.328 20 I CA 1.452 62.744 61.300 -0.014 0.000 1.375 20 I CB -0.298 37.684 38.000 -0.031 0.000 1.045 20 I HN -0.668 7.520 8.210 -0.037 0.000 0.522 21 A N -3.331 119.503 122.820 0.024 0.000 2.778 21 A HA 0.348 4.686 4.320 0.030 0.000 0.249 21 A C -2.951 174.675 177.584 0.069 0.000 1.317 21 A CA -1.003 51.062 52.037 0.047 0.000 1.170 21 A CB -0.213 18.828 19.000 0.069 0.000 1.341 21 A HN -0.663 7.230 8.150 0.021 0.269 0.785 22 P HA 0.119 4.634 4.420 0.073 -0.052 0.271 22 P C -1.313 176.017 177.300 0.050 0.000 1.535 22 P CA 0.435 63.568 63.100 0.055 0.000 0.820 22 P CB -1.046 30.676 31.700 0.037 0.000 1.606 23 G N -1.923 106.904 108.800 0.044 0.000 2.512 23 G HA2 0.105 4.080 3.960 0.025 0.000 0.193 23 G HA3 0.105 4.076 3.960 0.018 0.000 0.193 23 G C -0.838 174.057 174.900 -0.009 0.000 1.278 23 G CA 0.404 45.517 45.100 0.022 0.000 0.722 23 G HN -0.025 8.150 8.290 0.053 0.146 0.925 24 A N 0.381 123.195 122.820 -0.010 0.000 1.963 24 A HA 0.183 4.511 4.320 -0.134 -0.088 0.207 24 A C -1.205 176.263 177.584 -0.193 0.000 1.243 24 A CA 0.369 52.348 52.037 -0.096 0.000 0.728 24 A CB 1.606 20.580 19.000 -0.043 0.000 0.895 24 A HN -0.736 7.429 8.150 0.026 0.000 0.467 25 F N -1.321 118.581 119.950 -0.081 0.000 2.385 25 F HA 0.166 4.742 4.527 -0.090 -0.103 0.336 25 F C -1.920 173.905 175.800 0.042 0.000 1.100 25 F CA -0.833 57.139 58.000 -0.048 0.000 1.116 25 F CB 3.023 42.000 39.000 -0.038 0.000 1.166 25 F HN -0.790 7.601 8.300 0.152 0.000 0.511 26 A N 3.439 126.579 122.820 0.534 0.000 2.508 26 A HA 0.241 4.741 4.320 0.300 0.000 0.297 26 A C -1.769 176.109 177.584 0.490 0.000 1.036 26 A CA 0.087 52.387 52.037 0.438 0.000 0.957 26 A CB 2.026 21.249 19.000 0.373 0.000 1.428 26 A HN -0.098 8.599 8.150 0.731 -0.108 0.393 27 M N -0.052 119.705 119.600 0.263 0.000 2.252 27 M HA 0.569 6.006 4.480 0.141 -0.873 0.329 27 M C -1.118 175.165 176.300 -0.028 0.000 1.101 27 M CA 0.935 56.303 55.300 0.114 0.000 1.117 27 M CB 0.895 33.533 32.600 0.064 0.000 1.563 27 M HN 0.078 8.493 8.290 0.209 0.000 0.445 28 D N 1.478 121.778 120.400 -0.166 0.000 2.585 28 D HA 0.526 5.085 4.640 -0.135 0.000 0.254 28 D C -1.604 174.622 176.300 -0.122 0.000 1.067 28 D CA -2.658 51.217 54.000 -0.208 0.000 1.090 28 D CB 3.346 43.880 40.800 -0.444 0.000 1.408 28 D HN -0.141 8.147 8.370 -0.158 -0.013 0.554 29 P HA 0.091 4.483 4.420 -0.047 0.000 0.226 29 P C -0.189 177.072 177.300 -0.065 0.000 1.161 29 P CA 1.843 64.906 63.100 -0.062 0.000 0.804 29 P CB 0.527 32.200 31.700 -0.046 0.000 0.829 30 E N -1.588 118.558 120.200 -0.091 0.000 2.107 30 E HA -0.248 4.071 4.350 -0.051 0.000 0.191 30 E C 0.805 177.361 176.600 -0.073 0.000 0.982 30 E CA 2.686 59.041 56.400 -0.075 0.000 0.809 30 E CB 0.356 30.004 29.700 -0.085 0.000 0.756 30 E HN -0.112 8.519 8.360 -0.120 -0.344 0.459 31 I N -7.601 112.902 120.570 -0.111 0.000 3.974 31 I HA 0.184 4.334 4.170 -0.035 0.000 0.334 31 I C -0.900 175.187 176.117 -0.051 0.000 1.437 31 I CA -1.493 59.764 61.300 -0.072 0.000 1.113 31 I CB -0.233 37.710 38.000 -0.095 0.000 1.063 31 I HN -0.588 7.522 8.210 -0.167 0.000 0.400 32 E N -0.864 119.302 120.200 -0.057 0.000 1.969 32 E HA -0.362 4.126 4.350 -0.040 -0.162 0.197 32 E C -1.024 175.569 176.600 -0.012 0.000 1.360 32 E CA 1.567 57.947 56.400 -0.033 0.000 0.680 32 E CB -2.333 27.356 29.700 -0.019 0.000 1.054 32 E HN 0.264 8.423 8.360 -0.070 0.159 0.316 33 K N -6.006 114.389 120.400 -0.008 0.000 2.578 33 K HA 0.196 4.537 4.320 0.035 0.000 0.287 33 K C -1.236 175.436 176.600 0.120 0.000 1.010 33 K CA -1.137 55.178 56.287 0.046 0.000 0.889 33 K CB 4.214 36.753 32.500 0.065 0.000 1.514 33 K HN -0.896 7.369 8.250 -0.050 -0.044 0.424 34 A N 1.710 124.647 122.820 0.195 0.000 2.409 34 A HA 0.172 4.931 4.320 0.453 -0.167 0.262 34 A C -1.913 176.168 177.584 0.828 0.000 1.113 34 A CA 0.010 52.313 52.037 0.443 0.000 0.790 34 A CB 0.414 19.520 19.000 0.176 0.000 1.046 34 A HN 0.190 8.408 8.150 0.112 0.000 0.496 35 Y N -0.204 120.343 120.300 0.412 0.000 2.457 35 Y HA 0.302 4.924 4.550 0.120 0.000 0.343 35 Y C -1.893 173.712 175.900 -0.491 0.000 0.994 35 Y CA -3.700 54.416 58.100 0.026 0.000 1.031 35 Y CB 1.790 40.272 38.460 0.038 0.000 1.246 35 Y HN -0.417 8.578 8.280 1.269 0.047 0.449 36 V N 5.728 124.958 119.914 -1.140 0.000 2.157 36 V HA -0.165 3.436 4.120 -1.072 -0.125 0.241 36 V C -0.266 175.409 176.094 -0.699 0.000 1.349 36 V CA -0.247 61.438 62.300 -1.025 0.000 1.319 36 V CB -1.517 29.860 31.823 -0.743 0.000 1.421 36 V HN 0.386 8.036 8.190 -0.901 0.000 0.501 37 K N 4.305 124.098 120.400 -1.012 0.000 2.137 37 K HA -0.074 3.939 4.320 -0.511 0.000 0.202 37 K C 0.408 176.786 176.600 -0.369 0.000 1.052 37 K CA 0.933 56.781 56.287 -0.732 0.000 0.961 37 K CB 0.467 32.381 32.500 -0.977 0.000 0.741 37 K HN -0.217 7.215 8.250 -1.312 0.031 0.452 38 D N 0.059 120.272 120.400 -0.313 0.000 2.472 38 D HA 0.179 4.736 4.640 -0.139 0.000 0.234 38 D C 0.738 176.987 176.300 -0.084 0.000 1.088 38 D CA -1.965 51.943 54.000 -0.155 0.000 0.882 38 D CB 0.367 41.107 40.800 -0.099 0.000 1.037 38 D HN -0.652 7.482 8.370 -0.393 0.000 0.520 39 V N 3.275 123.143 119.914 -0.077 0.000 2.759 39 V HA -0.211 4.122 4.120 0.355 0.000 0.256 39 V C 0.986 177.169 176.094 0.149 0.000 1.080 39 V CA 2.235 64.588 62.300 0.089 0.000 1.101 39 V CB -0.461 31.195 31.823 -0.279 0.000 0.698 39 V HN 0.370 8.474 8.190 -0.143 0.000 0.477 40 E N 0.002 120.227 120.200 0.041 0.000 2.435 40 E HA -0.092 4.305 4.350 0.077 0.000 0.195 40 E C 1.097 177.721 176.600 0.040 0.000 1.029 40 E CA 1.009 57.438 56.400 0.047 0.000 0.865 40 E CB -0.209 29.501 29.700 0.016 0.000 0.833 40 E HN -0.555 7.940 8.360 -0.010 -0.141 0.510 41 G N -1.903 106.911 108.800 0.024 0.000 2.484 41 G HA2 -0.141 3.828 3.960 0.016 0.000 0.218 41 G HA3 -0.141 3.940 3.960 0.003 -0.119 0.218 41 G C -1.391 173.524 174.900 0.026 0.000 1.130 41 G CA 0.107 45.216 45.100 0.016 0.000 0.784 41 G HN -0.384 7.843 8.290 0.012 0.071 0.543 42 A N -0.759 122.082 122.820 0.035 0.000 2.353 42 A HA 0.466 4.796 4.320 0.017 0.000 0.299 42 A C -1.953 175.647 177.584 0.026 0.000 1.089 42 A CA -1.618 50.428 52.037 0.014 0.000 0.736 42 A CB 1.671 20.656 19.000 -0.026 0.000 1.195 42 A HN -0.929 7.220 8.150 0.058 0.036 0.447 43 S N 4.096 119.817 115.700 0.035 0.000 2.600 43 S HA -0.096 4.430 4.470 0.094 0.000 0.265 43 S C 1.316 175.956 174.600 0.067 0.000 1.325 43 S CA -0.966 57.272 58.200 0.064 0.000 1.002 43 S CB 0.964 64.197 63.200 0.055 0.000 0.921 43 S HN -0.147 8.180 8.310 0.028 0.000 0.554 44 Q N 1.659 121.541 119.800 0.136 0.000 2.133 44 Q HA -0.423 4.116 4.340 0.332 0.000 0.208 44 Q C 2.304 178.390 176.000 0.143 0.000 0.991 44 Q CA 4.421 60.359 55.803 0.225 0.000 0.867 44 Q CB -0.348 28.526 28.738 0.226 0.000 0.911 44 Q HN 0.715 9.074 8.270 0.148 0.000 0.417 45 E N -1.426 118.824 120.200 0.082 0.000 2.077 45 E HA -0.276 4.104 4.350 0.050 0.000 0.193 45 E C 2.319 178.941 176.600 0.037 0.000 0.989 45 E CA 3.544 59.974 56.400 0.051 0.000 0.800 45 E CB -0.779 28.940 29.700 0.033 0.000 0.746 45 E HN 0.538 8.942 8.360 0.077 0.002 0.452 46 E N 0.044 120.260 120.200 0.026 0.000 2.011 46 E HA -0.223 4.131 4.350 0.006 0.000 0.191 46 E C 2.449 179.038 176.600 -0.019 0.000 0.980 46 E CA 2.743 59.146 56.400 0.006 0.000 0.814 46 E CB -0.203 29.501 29.700 0.007 0.000 0.775 46 E HN 0.002 8.294 8.360 0.033 0.087 0.454 47 V N 0.915 120.790 119.914 -0.066 0.000 2.313 47 V HA -0.565 3.478 4.120 -0.129 0.000 0.253 47 V C 1.835 177.852 176.094 -0.128 0.000 1.070 47 V CA 4.843 67.028 62.300 -0.192 0.000 1.057 47 V CB -0.191 31.309 31.823 -0.538 0.000 0.653 47 V HN 0.408 8.472 8.190 -0.053 0.094 0.450 48 E N -1.023 119.188 120.200 0.019 0.000 2.007 48 E HA -0.437 4.064 4.350 0.252 0.000 0.194 48 E C 2.174 178.805 176.600 0.052 0.000 0.999 48 E CA 3.582 60.073 56.400 0.152 0.000 0.811 48 E CB -0.221 29.604 29.700 0.207 0.000 0.762 48 E HN -0.311 7.968 8.360 0.050 0.112 0.450 49 E N -0.683 119.534 120.200 0.028 0.000 2.108 49 E HA -0.410 3.944 4.350 0.006 0.000 0.203 49 E C 2.437 179.024 176.600 -0.021 0.000 1.022 49 E CA 2.771 59.173 56.400 0.003 0.000 0.823 49 E CB -0.122 29.578 29.700 -0.001 0.000 0.744 49 E HN -0.423 7.958 8.360 0.035 0.000 0.456 50 A N -2.065 120.734 122.820 -0.035 0.000 1.902 50 A HA -0.239 4.036 4.320 -0.076 0.000 0.217 50 A C 1.760 179.283 177.584 -0.102 0.000 1.181 50 A CA 2.829 54.822 52.037 -0.073 0.000 0.623 50 A CB -0.484 18.474 19.000 -0.069 0.000 0.818 50 A HN 0.200 8.335 8.150 -0.026 -0.000 0.443 51 M N -1.581 117.975 119.600 -0.074 0.000 2.108 51 M HA -0.349 4.053 4.480 -0.130 0.000 0.261 51 M C 2.291 178.557 176.300 -0.057 0.000 1.066 51 M CA 3.224 58.479 55.300 -0.076 0.000 1.107 51 M CB -0.171 32.421 32.600 -0.014 0.000 1.356 51 M HN -0.349 7.817 8.290 -0.050 0.094 0.406 52 D N -3.708 116.677 120.400 -0.026 0.000 2.348 52 D HA -0.100 4.528 4.640 -0.019 0.000 0.216 52 D C 1.010 177.285 176.300 -0.042 0.000 0.970 52 D CA 1.900 55.886 54.000 -0.023 0.000 0.889 52 D CB 0.059 40.855 40.800 -0.007 0.000 0.912 52 D HN -0.184 8.091 8.370 -0.010 0.088 0.524 53 T N -0.859 113.658 114.554 -0.061 0.000 3.067 53 T HA -0.018 4.301 4.350 -0.052 0.000 0.261 53 T C -0.139 174.509 174.700 -0.087 0.000 1.110 53 T CA 0.818 62.877 62.100 -0.068 0.000 1.113 53 T CB 0.297 69.120 68.868 -0.075 0.000 0.917 53 T HN -0.453 7.545 8.240 -0.068 0.202 0.499 54 C N 3.638 122.872 119.300 -0.111 0.000 2.652 54 C HA 0.043 4.423 4.460 -0.133 0.000 0.412 54 C C -0.918 174.024 174.990 -0.081 0.000 1.294 54 C CA -1.323 57.621 59.018 -0.123 0.000 2.127 54 C CB 0.112 27.755 27.740 -0.163 0.000 2.691 54 C HN -0.730 7.281 8.230 -0.114 0.150 0.615 55 P HA 0.011 4.407 4.420 -0.040 0.000 0.213 55 P C -0.650 176.628 177.300 -0.037 0.000 1.169 55 P CA 1.554 64.627 63.100 -0.046 0.000 0.885 55 P CB 0.155 31.831 31.700 -0.040 0.000 0.779 56 V N -6.308 113.583 119.914 -0.038 0.000 3.506 56 V HA 0.129 4.243 4.120 -0.011 0.000 0.263 56 V C -0.507 175.566 176.094 -0.034 0.000 1.203 56 V CA -1.297 60.991 62.300 -0.021 0.000 1.133 56 V CB -0.004 31.815 31.823 -0.006 0.000 0.802 56 V HN -0.184 7.978 8.190 -0.047 0.000 0.459 57 Q N -2.420 117.337 119.800 -0.071 0.000 2.459 57 Q HA -0.308 3.949 4.340 -0.139 0.000 0.314 57 Q C 0.311 176.207 176.000 -0.174 0.000 1.432 57 Q CA 0.457 56.189 55.803 -0.118 0.000 0.823 57 Q CB -2.110 26.576 28.738 -0.086 0.000 1.124 57 Q HN -0.448 7.736 8.270 -0.078 0.040 0.392 58 C N -3.835 115.386 119.300 -0.131 0.000 2.399 58 C HA 0.029 4.494 4.460 0.008 0.000 0.348 58 C C -0.929 173.913 174.990 -0.247 0.000 1.318 58 C CA -1.613 57.359 59.018 -0.076 0.000 1.621 58 C CB -1.342 26.418 27.740 0.034 0.000 1.683 58 C HN 0.238 8.402 8.230 -0.110 0.000 0.595 59 I N -0.886 119.351 120.570 -0.556 0.000 2.603 59 I HA 0.173 4.188 4.170 -0.393 -0.081 0.300 59 I C -1.719 173.744 176.117 -1.088 0.000 1.017 59 I CA -1.594 59.361 61.300 -0.576 0.000 1.098 59 I CB 3.386 41.269 38.000 -0.195 0.000 1.279 59 I HN -0.985 6.779 8.210 -0.495 0.149 0.437 60 H N 5.176 124.022 119.070 -0.373 0.000 2.947 60 H HA 0.363 4.945 4.556 0.043 0.000 0.354 60 H C -0.758 174.496 175.328 -0.122 0.000 1.085 60 H CA -1.294 54.648 56.048 -0.177 0.000 1.253 60 H CB 2.739 32.403 29.762 -0.164 0.000 1.757 60 H HN 0.174 8.055 8.280 -0.666 0.000 0.523 61 W N 1.706 123.088 121.300 0.138 0.000 2.137 61 W HA -0.136 4.830 4.660 0.416 -0.056 0.344 61 W C -0.225 176.471 176.519 0.296 0.000 1.286 61 W CA 0.989 58.493 57.345 0.265 0.000 1.240 61 W CB 0.765 30.346 29.460 0.201 0.000 1.141 61 W HN 0.299 8.895 8.180 0.693 0.000 0.579 62 E N 2.438 122.949 120.200 0.518 0.000 2.141 62 E HA 0.195 4.757 4.350 0.353 0.000 0.259 62 E C -0.900 175.845 176.600 0.242 0.000 0.883 62 E CA -1.035 55.574 56.400 0.348 0.000 0.744 62 E CB 1.873 31.720 29.700 0.246 0.000 1.150 62 E HN -0.150 8.446 8.360 0.535 0.086 0.420 63 D N 5.059 125.579 120.400 0.201 0.000 2.216 63 D HA -0.067 4.663 4.640 0.150 0.000 0.208 63 D C -0.111 176.239 176.300 0.083 0.000 0.960 63 D CA 2.403 56.485 54.000 0.137 0.000 0.861 63 D CB 1.037 41.904 40.800 0.112 0.000 0.985 63 D HN 0.366 8.860 8.370 0.207 0.000 0.493 64 E N 0.000 120.243 120.200 0.072 0.000 2.725 64 E HA 0.000 4.367 4.350 0.029 0.000 0.291 64 E CA 0.000 56.422 56.400 0.036 0.000 0.976 64 E CB 0.000 29.719 29.700 0.032 0.000 0.812 64 E HN 0.000 8.415 8.360 0.092 0.000 0.440