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 3k79_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTKQEKTALN MARFIRSQTL TLLEKLNELD ADEQADIAES LHDHADELYR DATA SEQUENCE SVLARFG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.913 3.960 -0.079 0.000 0.244 1 G C 0.000 174.814 174.900 -0.143 0.000 0.946 1 G CA 0.000 45.038 45.100 -0.103 0.000 0.502 2 T N -2.660 111.829 114.554 -0.109 0.000 2.881 2 T HA -0.344 4.085 4.350 -0.166 -0.178 0.270 2 T C 1.881 176.515 174.700 -0.110 0.000 1.068 2 T CA 1.964 63.994 62.100 -0.117 0.000 1.131 2 T CB 0.418 69.249 68.868 -0.062 0.000 0.871 2 T HN 0.036 8.228 8.240 -0.080 0.000 0.479 3 K N 0.862 121.211 120.400 -0.085 0.000 2.116 3 K HA -0.133 4.153 4.320 -0.056 0.000 0.203 3 K C 2.317 178.870 176.600 -0.079 0.000 1.052 3 K CA 2.583 58.830 56.287 -0.066 0.000 0.952 3 K CB -0.340 32.132 32.500 -0.046 0.000 0.729 3 K HN 0.121 8.307 8.250 -0.077 0.018 0.446 4 Q N -1.333 118.407 119.800 -0.099 0.000 2.096 4 Q HA -0.328 3.967 4.340 -0.074 0.000 0.204 4 Q C 2.475 178.378 176.000 -0.162 0.000 0.982 4 Q CA 3.526 59.265 55.803 -0.107 0.000 0.850 4 Q CB -0.257 28.416 28.738 -0.108 0.000 0.901 4 Q HN 0.169 8.380 8.270 -0.098 0.000 0.422 5 E N -0.170 119.854 120.200 -0.293 0.000 2.038 5 E HA -0.382 3.589 4.350 -0.632 0.000 0.195 5 E C 2.110 178.605 176.600 -0.176 0.000 1.000 5 E CA 2.910 59.012 56.400 -0.498 0.000 0.803 5 E CB -0.253 28.960 29.700 -0.811 0.000 0.750 5 E HN -0.380 7.804 8.360 -0.294 0.000 0.448 6 K N -1.044 119.296 120.400 -0.099 0.000 2.152 6 K HA -0.319 4.020 4.320 0.031 0.000 0.206 6 K C 2.202 178.811 176.600 0.016 0.000 1.048 6 K CA 3.124 59.407 56.287 -0.007 0.000 0.933 6 K CB -0.164 32.330 32.500 -0.010 0.000 0.721 6 K HN -0.238 7.940 8.250 -0.121 0.000 0.447 7 T N 1.309 115.858 114.554 -0.009 0.000 2.746 7 T HA -0.349 4.006 4.350 0.009 0.000 0.267 7 T C 1.286 176.012 174.700 0.045 0.000 1.039 7 T CA 4.390 66.494 62.100 0.008 0.000 1.142 7 T CB -0.137 68.725 68.868 -0.010 0.000 0.866 7 T HN -0.403 7.723 8.240 -0.036 0.092 0.444 8 A N 1.095 123.947 122.820 0.052 0.000 1.968 8 A HA -0.085 4.295 4.320 0.100 0.000 0.217 8 A C 1.943 179.625 177.584 0.164 0.000 1.169 8 A CA 2.809 54.910 52.037 0.108 0.000 0.638 8 A CB -0.725 18.351 19.000 0.126 0.000 0.812 8 A HN -0.575 7.491 8.150 0.018 0.095 0.446 9 L N -1.204 120.126 121.223 0.178 0.000 2.056 9 L HA -0.324 4.160 4.340 0.239 0.000 0.207 9 L C 1.644 178.658 176.870 0.241 0.000 1.078 9 L CA 2.773 57.745 54.840 0.220 0.000 0.749 9 L CB -0.353 41.823 42.059 0.195 0.000 0.901 9 L HN -0.305 8.015 8.230 0.149 0.000 0.433 10 N N -0.539 118.260 118.700 0.165 0.000 2.120 10 N HA -0.380 4.451 4.740 0.151 0.000 0.188 10 N C 2.402 178.006 175.510 0.157 0.000 1.024 10 N CA 3.118 56.250 53.050 0.137 0.000 0.852 10 N CB -0.387 38.140 38.487 0.067 0.000 1.003 10 N HN -0.356 8.102 8.380 0.130 0.000 0.424 11 M N 0.487 120.178 119.600 0.152 0.000 2.229 11 M HA -0.259 4.362 4.480 0.236 0.000 0.264 11 M C 1.253 177.685 176.300 0.219 0.000 1.063 11 M CA 3.668 59.085 55.300 0.196 0.000 1.114 11 M CB 0.003 32.690 32.600 0.145 0.000 1.387 11 M HN -0.229 8.139 8.290 0.129 0.000 0.420 12 A N -0.735 122.209 122.820 0.207 0.000 1.898 12 A HA -0.336 4.082 4.320 0.162 0.000 0.216 12 A C 1.738 179.416 177.584 0.156 0.000 1.181 12 A CA 3.068 55.231 52.037 0.209 0.000 0.620 12 A CB -1.022 18.143 19.000 0.274 0.000 0.819 12 A HN -0.350 7.927 8.150 0.212 0.000 0.442 13 R N -0.759 119.827 120.500 0.143 0.000 2.073 13 R HA -0.340 3.657 4.340 -0.571 0.000 0.234 13 R C 2.049 178.336 176.300 -0.021 0.000 1.134 13 R CA 3.188 59.180 56.100 -0.180 0.000 0.952 13 R CB 0.013 30.240 30.300 -0.123 0.000 0.850 13 R HN -0.413 8.004 8.270 0.244 0.000 0.433 14 F N 0.503 120.423 119.950 -0.050 0.000 2.095 14 F HA -0.260 4.245 4.527 -0.038 0.000 0.298 14 F C 1.936 177.725 175.800 -0.018 0.000 1.104 14 F CA 2.684 60.667 58.000 -0.028 0.000 1.232 14 F CB -0.072 38.927 39.000 -0.001 0.000 0.987 14 F HN -0.036 8.435 8.300 0.286 0.000 0.475 15 I N -1.707 118.823 120.570 -0.066 0.000 2.315 15 I HA -0.591 3.358 4.170 -0.368 0.000 0.248 15 I C 1.648 177.672 176.117 -0.156 0.000 1.117 15 I CA 3.714 64.903 61.300 -0.184 0.000 1.404 15 I CB -0.292 37.695 38.000 -0.022 0.000 1.071 15 I HN -0.299 7.965 8.210 0.090 0.000 0.419 16 R N -0.026 120.410 120.500 -0.106 0.000 2.096 16 R HA -0.336 3.951 4.340 -0.088 0.000 0.235 16 R C 2.327 178.602 176.300 -0.040 0.000 1.127 16 R CA 3.601 59.639 56.100 -0.102 0.000 0.968 16 R CB 0.017 30.212 30.300 -0.175 0.000 0.861 16 R HN -0.277 7.934 8.270 -0.087 0.007 0.440 17 S N -0.727 114.913 115.700 -0.100 0.000 2.425 17 S HA -0.112 4.358 4.470 0.000 0.000 0.225 17 S C 1.956 176.487 174.600 -0.116 0.000 1.024 17 S CA 2.934 61.095 58.200 -0.064 0.000 0.951 17 S CB -0.723 62.448 63.200 -0.049 0.000 0.796 17 S HN -0.545 7.591 8.310 -0.136 0.093 0.498 18 Q N 2.285 121.926 119.800 -0.264 0.000 2.124 18 Q HA -0.241 3.950 4.340 -0.248 0.000 0.202 18 Q C 2.638 178.559 176.000 -0.132 0.000 0.977 18 Q CA 3.139 58.775 55.803 -0.279 0.000 0.850 18 Q CB -0.211 28.236 28.738 -0.485 0.000 0.901 18 Q HN -0.198 7.849 8.270 -0.373 0.000 0.429 19 T N -1.400 113.116 114.554 -0.063 0.000 2.904 19 T HA -0.294 4.046 4.350 -0.016 0.000 0.267 19 T C 1.931 176.643 174.700 0.021 0.000 1.059 19 T CA 3.331 65.443 62.100 0.020 0.000 1.137 19 T CB 0.009 68.935 68.868 0.097 0.000 0.879 19 T HN -0.384 7.816 8.240 -0.067 0.000 0.467 20 L N 2.397 123.639 121.223 0.032 0.000 2.017 20 L HA -0.250 3.787 4.340 -0.504 0.000 0.208 20 L C 1.313 178.092 176.870 -0.151 0.000 1.073 20 L CA 3.312 58.011 54.840 -0.235 0.000 0.745 20 L CB -0.423 41.525 42.059 -0.185 0.000 0.894 20 L HN -0.718 7.591 8.230 0.132 0.000 0.432 21 T N 1.498 115.997 114.554 -0.092 0.000 2.759 21 T HA -0.405 3.903 4.350 -0.070 0.000 0.269 21 T C 1.812 176.472 174.700 -0.065 0.000 1.042 21 T CA 4.614 66.670 62.100 -0.073 0.000 1.140 21 T CB -0.097 68.734 68.868 -0.062 0.000 0.864 21 T HN -0.425 7.767 8.240 -0.079 0.000 0.455 22 L N 1.169 122.354 121.223 -0.063 0.000 2.093 22 L HA -0.162 4.153 4.340 -0.042 0.000 0.208 22 L C 1.108 177.949 176.870 -0.049 0.000 1.085 22 L CA 2.686 57.498 54.840 -0.048 0.000 0.755 22 L CB -0.519 41.517 42.059 -0.039 0.000 0.904 22 L HN -0.410 7.694 8.230 -0.066 0.085 0.435 23 L N -0.541 120.641 121.223 -0.068 0.000 2.012 23 L HA -0.421 3.888 4.340 -0.052 0.000 0.210 23 L C 1.587 178.415 176.870 -0.069 0.000 1.073 23 L CA 3.484 58.279 54.840 -0.076 0.000 0.748 23 L CB -0.635 41.341 42.059 -0.138 0.000 0.891 23 L HN -0.273 7.908 8.230 -0.081 0.000 0.431 24 E N -1.445 118.708 120.200 -0.079 0.000 2.051 24 E HA -0.431 3.882 4.350 -0.062 0.000 0.192 24 E C 2.586 179.161 176.600 -0.042 0.000 0.991 24 E CA 3.494 59.857 56.400 -0.062 0.000 0.799 24 E CB -0.319 29.344 29.700 -0.063 0.000 0.748 24 E HN -0.458 7.847 8.360 -0.091 0.000 0.449 25 K N -0.780 119.597 120.400 -0.038 0.000 2.097 25 K HA -0.240 4.228 4.320 -0.024 -0.163 0.206 25 K C 2.726 179.312 176.600 -0.023 0.000 1.049 25 K CA 3.106 59.377 56.287 -0.027 0.000 0.933 25 K CB 0.006 32.491 32.500 -0.024 0.000 0.717 25 K HN -0.558 7.667 8.250 -0.043 0.000 0.442 26 L N -1.342 119.866 121.223 -0.025 0.000 2.179 26 L HA -0.336 3.994 4.340 -0.016 0.000 0.208 26 L C 1.713 178.571 176.870 -0.019 0.000 1.096 26 L CA 2.829 57.657 54.840 -0.020 0.000 0.779 26 L CB -0.294 41.754 42.059 -0.018 0.000 0.922 26 L HN -0.240 7.972 8.230 -0.030 0.000 0.443 27 N N -0.706 117.979 118.700 -0.025 0.000 2.244 27 N HA -0.206 4.523 4.740 -0.019 0.000 0.183 27 N C 2.896 178.395 175.510 -0.019 0.000 1.016 27 N CA 2.794 55.830 53.050 -0.023 0.000 0.866 27 N CB -0.438 38.032 38.487 -0.029 0.000 0.980 27 N HN -0.170 8.191 8.380 -0.031 0.000 0.430 28 E N 0.718 120.906 120.200 -0.020 0.000 2.150 28 E HA -0.230 4.110 4.350 -0.016 0.000 0.193 28 E C 1.518 178.110 176.600 -0.013 0.000 0.985 28 E CA 2.427 58.817 56.400 -0.017 0.000 0.814 28 E CB -0.200 29.490 29.700 -0.017 0.000 0.752 28 E HN -0.250 8.009 8.360 -0.023 0.087 0.466 29 L N -3.363 117.852 121.223 -0.013 0.000 2.554 29 L HA -0.048 4.286 4.340 -0.009 0.000 0.226 29 L C -0.373 176.491 176.870 -0.009 0.000 1.137 29 L CA 0.071 54.905 54.840 -0.010 0.000 0.863 29 L CB 0.393 42.447 42.059 -0.009 0.000 0.985 29 L HN -0.664 7.543 8.230 -0.014 0.014 0.451 30 D N -2.139 118.255 120.400 -0.010 0.000 2.723 30 D HA -0.363 4.272 4.640 -0.009 0.000 0.236 30 D C -1.123 175.173 176.300 -0.007 0.000 1.138 30 D CA 1.056 55.051 54.000 -0.009 0.000 0.676 30 D CB -1.073 39.723 40.800 -0.007 0.000 1.069 30 D HN -0.553 7.628 8.370 -0.012 0.182 0.430 31 A N -0.887 121.929 122.820 -0.008 0.000 2.540 31 A HA 0.200 4.516 4.320 -0.005 0.000 0.340 31 A C -0.777 176.803 177.584 -0.006 0.000 1.424 31 A CA -1.312 50.721 52.037 -0.006 0.000 0.940 31 A CB 0.662 19.659 19.000 -0.006 0.000 1.149 31 A HN -0.754 7.391 8.150 -0.009 0.000 0.505 32 D N 4.346 124.743 120.400 -0.004 0.000 2.097 32 D HA -0.346 4.291 4.640 -0.005 0.000 0.197 32 D C 1.132 177.431 176.300 -0.002 0.000 0.984 32 D CA 3.236 57.234 54.000 -0.004 0.000 0.826 32 D CB -0.340 40.458 40.800 -0.003 0.000 0.973 32 D HN 0.361 8.729 8.370 -0.004 0.000 0.460 33 E N 1.297 121.497 120.200 -0.000 0.000 2.085 33 E HA -0.414 3.938 4.350 0.003 0.000 0.194 33 E C 1.657 178.258 176.600 0.002 0.000 0.994 33 E CA 3.304 59.705 56.400 0.002 0.000 0.801 33 E CB -0.413 29.287 29.700 0.001 0.000 0.743 33 E HN 0.298 8.657 8.360 -0.001 0.000 0.453 34 Q N -1.463 118.337 119.800 -0.000 0.000 2.123 34 Q HA -0.219 4.122 4.340 0.002 0.000 0.199 34 Q C 2.399 178.399 176.000 0.000 0.000 0.966 34 Q CA 2.639 58.442 55.803 -0.000 0.000 0.845 34 Q CB -0.641 28.096 28.738 -0.003 0.000 0.907 34 Q HN -0.552 7.700 8.270 -0.001 0.016 0.439 35 A N 0.602 123.420 122.820 -0.003 0.000 1.940 35 A HA -0.356 3.958 4.320 -0.010 0.000 0.219 35 A C 1.869 179.453 177.584 0.000 0.000 1.176 35 A CA 3.320 55.353 52.037 -0.007 0.000 0.631 35 A CB -0.827 18.166 19.000 -0.011 0.000 0.814 35 A HN -0.123 8.025 8.150 -0.004 0.000 0.446 36 D N -1.121 119.282 120.400 0.005 0.000 2.123 36 D HA -0.174 4.473 4.640 0.012 0.000 0.200 36 D C 2.482 178.796 176.300 0.023 0.000 0.976 36 D CA 3.270 57.277 54.000 0.012 0.000 0.831 36 D CB -0.263 40.544 40.800 0.011 0.000 0.974 36 D HN -0.678 7.585 8.370 0.004 0.109 0.469 37 I N -0.156 120.427 120.570 0.021 0.000 2.179 37 I HA -0.525 3.666 4.170 0.035 0.000 0.242 37 I C 1.728 177.868 176.117 0.039 0.000 1.088 37 I CA 3.888 65.205 61.300 0.028 0.000 1.357 37 I CB -0.260 37.750 38.000 0.016 0.000 1.051 37 I HN -0.542 7.677 8.210 0.015 0.000 0.409 38 A N -1.482 121.354 122.820 0.027 0.000 1.978 38 A HA -0.390 3.952 4.320 0.038 0.000 0.220 38 A C 1.773 179.390 177.584 0.056 0.000 1.170 38 A CA 3.265 55.321 52.037 0.031 0.000 0.636 38 A CB -1.195 17.808 19.000 0.005 0.000 0.810 38 A HN 0.138 8.298 8.150 0.017 0.000 0.448 39 E N -1.200 119.026 120.200 0.044 0.000 2.072 39 E HA -0.375 4.005 4.350 0.049 0.000 0.190 39 E C 2.033 178.694 176.600 0.101 0.000 0.982 39 E CA 2.932 59.365 56.400 0.056 0.000 0.803 39 E CB -0.116 29.600 29.700 0.026 0.000 0.755 39 E HN -0.323 8.036 8.360 0.031 0.020 0.453 40 S N 0.487 116.246 115.700 0.097 0.000 2.368 40 S HA -0.296 4.243 4.470 0.114 0.000 0.225 40 S C 2.042 176.781 174.600 0.232 0.000 1.030 40 S CA 2.856 61.144 58.200 0.146 0.000 0.999 40 S CB -0.012 63.276 63.200 0.147 0.000 0.844 40 S HN -0.709 7.648 8.310 0.079 0.000 0.459 41 L N 2.607 123.932 121.223 0.171 0.000 2.013 41 L HA -0.416 4.022 4.340 0.165 0.000 0.212 41 L C 0.945 177.907 176.870 0.154 0.000 1.073 41 L CA 3.071 58.002 54.840 0.152 0.000 0.753 41 L CB -0.611 41.499 42.059 0.086 0.000 0.890 41 L HN -0.147 8.159 8.230 0.127 0.000 0.432 42 H N -0.743 118.349 119.070 0.036 0.000 2.387 42 H HA -0.287 4.269 4.556 0.000 0.000 0.299 42 H C 1.918 177.246 175.328 -0.001 0.000 1.090 42 H CA 3.772 59.824 56.048 0.007 0.000 1.332 42 H CB -0.115 29.639 29.762 -0.013 0.000 1.386 42 H HN -0.242 8.183 8.280 0.241 0.000 0.516 43 D N -0.623 119.759 120.400 -0.030 0.000 2.117 43 D HA -0.247 4.288 4.640 -0.175 0.000 0.198 43 D C 2.511 178.667 176.300 -0.240 0.000 0.982 43 D CA 3.503 57.408 54.000 -0.158 0.000 0.828 43 D CB -0.475 40.234 40.800 -0.151 0.000 0.967 43 D HN -0.554 7.864 8.370 0.080 0.000 0.464 44 H N 0.997 120.041 119.070 -0.043 0.000 2.389 44 H HA -0.119 4.420 4.556 -0.029 0.000 0.299 44 H C 2.222 177.522 175.328 -0.047 0.000 1.081 44 H CA 3.590 59.618 56.048 -0.033 0.000 1.345 44 H CB 0.004 29.758 29.762 -0.013 0.000 1.393 44 H HN -0.443 7.834 8.280 -0.005 0.000 0.520 45 A N -0.884 121.949 122.820 0.022 0.000 1.940 45 A HA -0.407 3.929 4.320 0.026 0.000 0.219 45 A C 1.862 179.416 177.584 -0.051 0.000 1.176 45 A CA 3.172 55.196 52.037 -0.022 0.000 0.631 45 A CB -0.834 18.129 19.000 -0.062 0.000 0.814 45 A HN 0.237 8.327 8.150 0.018 0.071 0.446 46 D N -1.978 118.325 120.400 -0.161 0.000 2.117 46 D HA -0.312 4.297 4.640 -0.052 0.000 0.198 46 D C 1.551 177.846 176.300 -0.009 0.000 0.982 46 D CA 3.151 57.086 54.000 -0.109 0.000 0.828 46 D CB -0.046 40.621 40.800 -0.220 0.000 0.967 46 D HN -0.344 7.875 8.370 -0.252 0.000 0.464 47 E N 0.127 120.299 120.200 -0.047 0.000 2.038 47 E HA -0.374 3.956 4.350 -0.034 0.000 0.195 47 E C 2.198 178.802 176.600 0.007 0.000 1.000 47 E CA 2.892 59.276 56.400 -0.027 0.000 0.803 47 E CB 0.081 29.756 29.700 -0.041 0.000 0.750 47 E HN -0.604 7.705 8.360 -0.085 0.000 0.448 48 L N -0.873 120.373 121.223 0.038 0.000 2.012 48 L HA -0.380 3.975 4.340 0.024 0.000 0.210 48 L C 1.397 178.306 176.870 0.064 0.000 1.073 48 L CA 3.140 58.009 54.840 0.048 0.000 0.748 48 L CB -0.399 41.700 42.059 0.068 0.000 0.891 48 L HN -0.359 7.898 8.230 0.044 0.000 0.431 49 Y N -1.181 119.106 120.300 -0.022 0.000 2.224 49 Y HA -0.475 4.079 4.550 0.008 0.000 0.289 49 Y C 1.640 177.529 175.900 -0.019 0.000 1.146 49 Y CA 3.537 61.631 58.100 -0.010 0.000 1.182 49 Y CB -0.106 38.348 38.460 -0.011 0.000 0.983 49 Y HN -0.445 7.956 8.280 0.202 0.000 0.524 50 R N -1.760 118.664 120.500 -0.125 0.000 2.090 50 R HA -0.402 3.710 4.340 -0.380 0.000 0.228 50 R C 2.292 178.458 176.300 -0.224 0.000 1.110 50 R CA 3.451 59.415 56.100 -0.227 0.000 0.973 50 R CB -0.249 30.006 30.300 -0.074 0.000 0.869 50 R HN -0.380 7.902 8.270 0.020 0.000 0.440 51 S N 0.143 115.750 115.700 -0.154 0.000 2.371 51 S HA -0.207 4.172 4.470 -0.152 0.000 0.224 51 S C 2.121 176.586 174.600 -0.226 0.000 1.029 51 S CA 3.282 61.389 58.200 -0.156 0.000 0.978 51 S CB -0.082 63.055 63.200 -0.105 0.000 0.833 51 S HN -0.540 7.705 8.310 -0.109 0.000 0.466 52 V N 2.734 122.522 119.914 -0.210 0.000 2.343 52 V HA -0.450 3.457 4.120 -0.354 0.000 0.247 52 V C 1.520 177.461 176.094 -0.255 0.000 1.051 52 V CA 3.990 66.151 62.300 -0.232 0.000 1.036 52 V CB -0.025 31.780 31.823 -0.028 0.000 0.654 52 V HN -0.070 8.025 8.190 -0.159 0.000 0.451 53 L N -0.628 120.395 121.223 -0.333 0.000 2.046 53 L HA -0.344 3.868 4.340 -0.213 0.000 0.208 53 L C 1.910 178.656 176.870 -0.206 0.000 1.077 53 L CA 2.917 57.570 54.840 -0.312 0.000 0.747 53 L CB -0.846 40.882 42.059 -0.552 0.000 0.896 53 L HN -0.339 7.629 8.230 -0.436 0.000 0.432 54 A N -1.100 121.586 122.820 -0.223 0.000 1.908 54 A HA -0.311 3.930 4.320 -0.132 0.000 0.218 54 A C 1.691 179.172 177.584 -0.171 0.000 1.181 54 A CA 2.656 54.593 52.037 -0.167 0.000 0.627 54 A CB -0.748 18.159 19.000 -0.155 0.000 0.818 54 A HN -0.239 7.678 8.150 -0.249 0.084 0.445 55 R N -2.908 117.416 120.500 -0.293 0.000 2.080 55 R HA -0.146 4.046 4.340 -0.246 0.000 0.222 55 R C 1.680 177.852 176.300 -0.213 0.000 1.107 55 R CA 2.373 58.237 56.100 -0.394 0.000 0.980 55 R CB 0.856 30.669 30.300 -0.812 0.000 0.879 55 R HN -0.496 7.561 8.270 -0.357 0.000 0.439 56 F N -4.239 115.685 119.950 -0.044 0.000 2.724 56 F HA 0.234 4.747 4.527 -0.023 0.000 0.306 56 F C 1.160 176.940 175.800 -0.033 0.000 1.100 56 F CA -1.220 56.762 58.000 -0.031 0.000 1.255 56 F CB 0.721 39.708 39.000 -0.022 0.000 1.072 56 F HN -0.220 7.954 8.300 -0.210 0.000 0.589 57 G N 0.000 108.852 108.800 0.087 0.000 5.446 57 G HA2 0.000 nan 3.960 nan 0.000 0.244 57 G HA3 0.000 4.061 3.960 -0.007 -0.105 0.244 57 G CA 0.000 45.123 45.100 0.039 0.000 0.502 57 G HN 0.000 8.180 8.290 0.017 0.120 0.925