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 1wgl_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGCSE EDLKAIQDMF PNMDQEVIRS VLEAQRGNKD AAINSLLQMG DATA SEQUENCE EEPSGPSSG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 1.048 116.749 115.700 0.002 0.000 3.488 2 S HA -0.092 4.379 4.470 0.002 0.000 0.492 2 S C -0.988 173.613 174.600 0.003 0.000 0.779 2 S CA -0.024 58.177 58.200 0.002 0.000 1.378 2 S CB 0.328 63.529 63.200 0.002 0.000 0.924 2 S HN 0.005 8.317 8.310 0.002 0.000 0.719 3 S N 2.528 118.231 115.700 0.003 0.000 3.624 3 S HA 0.110 4.582 4.470 0.005 0.000 0.244 3 S C -1.136 173.467 174.600 0.005 0.000 1.115 3 S CA 0.154 58.356 58.200 0.004 0.000 0.820 3 S CB 0.870 64.073 63.200 0.004 0.000 0.964 3 S HN -0.112 8.200 8.310 0.003 0.000 0.508 4 G N 0.948 109.751 108.800 0.004 0.000 2.460 4 G HA2 0.307 4.270 3.960 0.006 0.000 0.299 4 G HA3 0.307 4.270 3.960 0.005 0.000 0.299 4 G C 0.451 175.354 174.900 0.004 0.000 1.592 4 G CA -0.190 44.913 45.100 0.005 0.000 1.008 4 G HN -0.468 7.824 8.290 0.004 0.000 0.513 5 S N 2.897 118.600 115.700 0.004 0.000 2.377 5 S HA -0.226 4.246 4.470 0.003 0.000 0.224 5 S C 0.160 174.762 174.600 0.003 0.000 1.042 5 S CA 1.919 60.121 58.200 0.004 0.000 1.086 5 S CB 0.496 63.698 63.200 0.004 0.000 0.995 5 S HN 0.270 8.582 8.310 0.005 0.000 0.428 6 S N -1.192 114.511 115.700 0.004 0.000 2.317 6 S HA 0.031 4.504 4.470 0.004 0.000 0.208 6 S C -1.053 173.550 174.600 0.004 0.000 0.849 6 S CA -0.029 58.173 58.200 0.004 0.000 1.042 6 S CB 0.346 63.548 63.200 0.003 0.000 1.316 6 S HN -0.126 8.187 8.310 0.005 0.000 0.386 7 G N 4.357 113.160 108.800 0.005 0.000 2.627 7 G HA2 -0.348 3.616 3.960 0.005 0.000 0.312 7 G HA3 -0.348 3.615 3.960 0.005 0.000 0.312 7 G C -0.007 174.897 174.900 0.006 0.000 1.299 7 G CA 0.318 45.421 45.100 0.005 0.000 0.989 7 G HN 0.211 8.503 8.290 0.004 0.000 0.547 8 C N 0.623 119.927 119.300 0.007 0.000 2.867 8 C HA -0.284 4.182 4.460 0.009 0.000 0.385 8 C C -1.132 173.863 174.990 0.008 0.000 1.270 8 C CA 0.058 59.081 59.018 0.008 0.000 2.000 8 C CB 0.804 28.548 27.740 0.008 0.000 2.664 8 C HN 0.098 8.332 8.230 0.006 0.000 0.730 9 S N -1.325 114.380 115.700 0.009 0.000 2.552 9 S HA 0.095 4.570 4.470 0.007 0.000 0.272 9 S C -0.293 174.313 174.600 0.010 0.000 1.150 9 S CA -0.465 57.740 58.200 0.009 0.000 0.849 9 S CB 2.681 65.886 63.200 0.008 0.000 1.113 9 S HN -0.149 8.168 8.310 0.011 0.000 0.458 10 E N 2.570 122.775 120.200 0.008 0.000 2.318 10 E HA -0.000 4.356 4.350 0.010 0.000 0.193 10 E C 1.717 178.322 176.600 0.008 0.000 0.998 10 E CA 1.942 58.347 56.400 0.009 0.000 0.859 10 E CB 0.432 30.136 29.700 0.007 0.000 0.812 10 E HN 0.470 8.834 8.360 0.007 0.000 0.492 11 E N 0.436 120.640 120.200 0.007 0.000 2.008 11 E HA -0.211 4.141 4.350 0.004 0.000 0.191 11 E C 1.871 178.476 176.600 0.007 0.000 0.986 11 E CA 3.138 59.541 56.400 0.005 0.000 0.807 11 E CB -0.310 29.392 29.700 0.003 0.000 0.766 11 E HN 0.220 8.584 8.360 0.006 0.000 0.450 12 D N -0.989 119.416 120.400 0.009 0.000 2.172 12 D HA -0.255 4.390 4.640 0.009 0.000 0.196 12 D C 2.123 178.435 176.300 0.020 0.000 0.999 12 D CA 2.992 57.000 54.000 0.013 0.000 0.856 12 D CB -0.633 40.176 40.800 0.016 0.000 0.934 12 D HN 0.185 8.560 8.370 0.009 0.000 0.453 13 L N -0.668 120.567 121.223 0.021 0.000 1.932 13 L HA -0.405 3.958 4.340 0.039 0.000 0.217 13 L C 1.724 178.610 176.870 0.027 0.000 1.077 13 L CA 2.890 57.747 54.840 0.029 0.000 0.765 13 L CB -0.054 42.019 42.059 0.024 0.000 0.888 13 L HN -0.752 7.483 8.230 0.017 0.006 0.433 14 K N -1.456 118.954 120.400 0.017 0.000 2.127 14 K HA -0.487 3.842 4.320 0.015 0.000 0.212 14 K C 2.118 178.720 176.600 0.003 0.000 1.050 14 K CA 2.961 59.255 56.287 0.011 0.000 0.929 14 K CB -0.376 32.127 32.500 0.005 0.000 0.715 14 K HN -0.495 7.764 8.250 0.014 0.000 0.457 15 A N -2.111 120.710 122.820 0.000 0.000 1.873 15 A HA -0.298 4.007 4.320 -0.025 0.000 0.218 15 A C 2.195 179.763 177.584 -0.027 0.000 1.193 15 A CA 3.162 55.190 52.037 -0.015 0.000 0.629 15 A CB -0.761 18.233 19.000 -0.009 0.000 0.826 15 A HN 0.045 8.120 8.150 0.005 0.078 0.447 16 I N -1.221 119.357 120.570 0.013 0.000 2.127 16 I HA -0.629 3.534 4.170 -0.012 0.000 0.241 16 I C 1.936 178.077 176.117 0.041 0.000 1.075 16 I CA 3.756 65.087 61.300 0.052 0.000 1.334 16 I CB -0.499 37.594 38.000 0.156 0.000 1.040 16 I HN -0.054 8.089 8.210 0.030 0.084 0.405 17 Q N 0.128 119.963 119.800 0.058 0.000 2.082 17 Q HA -0.462 4.058 4.340 0.104 -0.117 0.211 17 Q C 1.937 177.939 176.000 0.004 0.000 1.002 17 Q CA 3.337 59.173 55.803 0.055 0.000 0.868 17 Q CB -0.564 28.195 28.738 0.035 0.000 0.931 17 Q HN -0.289 8.014 8.270 0.054 0.000 0.414 18 D N -2.216 118.162 120.400 -0.036 0.000 2.116 18 D HA -0.191 4.425 4.640 -0.041 0.000 0.193 18 D C 1.550 177.766 176.300 -0.140 0.000 0.998 18 D CA 2.325 56.284 54.000 -0.067 0.000 0.836 18 D CB -0.012 40.747 40.800 -0.069 0.000 0.951 18 D HN -0.143 8.220 8.370 -0.028 -0.010 0.449 19 M N -3.751 115.690 119.600 -0.264 0.000 2.117 19 M HA -0.206 4.024 4.480 -0.416 0.000 0.262 19 M C 1.004 176.900 176.300 -0.674 0.000 1.065 19 M CA 2.448 57.400 55.300 -0.579 0.000 1.114 19 M CB 1.172 33.223 32.600 -0.915 0.000 1.361 19 M HN -0.618 7.454 8.290 -0.223 0.084 0.408 20 F N -3.524 116.426 119.950 -0.000 0.000 2.550 20 F HA 0.460 4.987 4.527 -0.000 0.000 0.348 20 F C -1.577 174.223 175.800 -0.000 0.000 1.219 20 F CA -3.372 54.628 58.000 -0.000 0.000 1.203 20 F CB -0.508 38.492 39.000 -0.000 0.000 1.436 20 F HN 0.178 8.205 8.300 -0.128 0.196 0.541 21 P HA -0.038 4.457 4.420 0.066 -0.036 0.219 21 P C 0.013 177.357 177.300 0.072 0.000 1.154 21 P CA 1.656 64.797 63.100 0.068 0.000 0.826 21 P CB 0.419 32.137 31.700 0.030 0.000 0.795 22 N N -2.564 116.185 118.700 0.083 0.000 2.104 22 N HA -0.273 4.494 4.740 0.045 0.000 0.190 22 N C 0.356 175.900 175.510 0.057 0.000 1.024 22 N CA 1.158 54.245 53.050 0.062 0.000 0.853 22 N CB -0.821 37.705 38.487 0.065 0.000 1.008 22 N HN 0.019 8.458 8.380 0.099 0.000 0.424 23 M N -0.234 119.414 119.600 0.079 0.000 2.095 23 M HA -0.130 4.360 4.480 0.017 0.000 0.254 23 M C -0.344 175.977 176.300 0.036 0.000 1.249 23 M CA 1.230 56.556 55.300 0.044 0.000 1.084 23 M CB 0.263 32.889 32.600 0.044 0.000 1.327 23 M HN -0.560 7.808 8.290 0.130 0.000 0.416 24 D N -0.399 120.011 120.400 0.017 0.000 2.168 24 D HA 0.156 4.808 4.640 0.019 0.000 0.246 24 D C 0.543 176.854 176.300 0.019 0.000 1.050 24 D CA -0.758 53.251 54.000 0.015 0.000 0.857 24 D CB 2.193 42.995 40.800 0.004 0.000 1.169 24 D HN -0.013 8.358 8.370 0.001 0.000 0.453 25 Q N 4.042 123.855 119.800 0.022 0.000 1.975 25 Q HA -0.496 3.864 4.340 0.033 0.000 0.205 25 Q C 1.918 177.928 176.000 0.016 0.000 0.990 25 Q CA 4.855 60.672 55.803 0.024 0.000 0.845 25 Q CB -0.147 28.603 28.738 0.021 0.000 0.913 25 Q HN 0.636 8.919 8.270 0.021 0.000 0.420 26 E N -2.150 118.057 120.200 0.010 0.000 2.208 26 E HA -0.335 4.019 4.350 0.007 0.000 0.202 26 E C 2.385 178.987 176.600 0.003 0.000 1.014 26 E CA 3.066 59.470 56.400 0.006 0.000 0.819 26 E CB -0.718 28.984 29.700 0.003 0.000 0.735 26 E HN 0.497 8.863 8.360 0.010 0.000 0.469 27 V N -0.113 119.801 119.914 0.001 0.000 2.273 27 V HA -0.422 3.692 4.120 -0.010 0.000 0.242 27 V C 1.569 177.659 176.094 -0.006 0.000 1.035 27 V CA 3.708 66.003 62.300 -0.008 0.000 1.013 27 V CB 0.163 31.976 31.823 -0.017 0.000 0.652 27 V HN -0.909 7.150 8.190 0.003 0.132 0.452 28 I N -0.812 119.761 120.570 0.005 0.000 2.113 28 I HA -0.686 3.488 4.170 0.007 0.000 0.242 28 I C 2.119 178.247 176.117 0.019 0.000 1.057 28 I CA 4.332 65.644 61.300 0.021 0.000 1.314 28 I CB -0.534 37.499 38.000 0.055 0.000 1.022 28 I HN 0.198 8.309 8.210 0.010 0.105 0.408 29 R N -2.683 117.827 120.500 0.017 0.000 2.081 29 R HA -0.438 3.913 4.340 0.019 0.000 0.235 29 R C 2.267 178.571 176.300 0.007 0.000 1.131 29 R CA 3.743 59.852 56.100 0.014 0.000 0.960 29 R CB -0.460 29.848 30.300 0.012 0.000 0.856 29 R HN 0.512 8.802 8.270 0.017 -0.010 0.436 30 S N -2.574 113.127 115.700 0.002 0.000 2.465 30 S HA -0.195 4.274 4.470 -0.001 0.000 0.241 30 S C 1.398 175.995 174.600 -0.005 0.000 1.000 30 S CA 2.522 60.720 58.200 -0.002 0.000 0.964 30 S CB -0.564 62.632 63.200 -0.006 0.000 0.763 30 S HN -0.351 7.763 8.310 0.002 0.197 0.512 31 V N 0.367 120.279 119.914 -0.004 0.000 2.403 31 V HA -0.258 3.855 4.120 -0.011 0.000 0.239 31 V C 1.191 177.287 176.094 0.003 0.000 1.041 31 V CA 3.294 65.590 62.300 -0.007 0.000 1.051 31 V CB 0.352 32.165 31.823 -0.017 0.000 0.704 31 V HN -0.541 7.458 8.190 -0.001 0.191 0.472 32 L N 0.228 121.457 121.223 0.011 0.000 2.043 32 L HA -0.428 3.922 4.340 0.018 0.000 0.212 32 L C 1.535 178.411 176.870 0.010 0.000 1.075 32 L CA 3.733 58.583 54.840 0.016 0.000 0.752 32 L CB -0.165 41.907 42.059 0.022 0.000 0.891 32 L HN 0.049 8.287 8.230 0.014 0.000 0.432 33 E N -2.223 117.982 120.200 0.007 0.000 2.106 33 E HA -0.307 4.047 4.350 0.006 0.000 0.192 33 E C 2.198 178.800 176.600 0.003 0.000 0.984 33 E CA 3.286 59.689 56.400 0.005 0.000 0.806 33 E CB -0.207 29.496 29.700 0.004 0.000 0.750 33 E HN 0.456 8.708 8.360 0.007 0.112 0.458 34 A N -2.720 120.101 122.820 0.001 0.000 2.208 34 A HA -0.036 4.284 4.320 -0.001 0.000 0.209 34 A C 0.906 178.490 177.584 -0.000 0.000 1.161 34 A CA 1.536 53.572 52.037 -0.001 0.000 0.782 34 A CB -0.120 18.878 19.000 -0.004 0.000 0.816 34 A HN -0.742 7.307 8.150 0.001 0.102 0.477 35 Q N -2.625 117.177 119.800 0.003 0.000 2.302 35 Q HA 0.191 4.533 4.340 0.003 0.000 0.332 35 Q C -0.966 175.037 176.000 0.006 0.000 0.913 35 Q CA -1.827 53.979 55.803 0.005 0.000 1.098 35 Q CB -0.495 28.248 28.738 0.007 0.000 1.236 35 Q HN -0.212 7.930 8.270 0.004 0.130 0.436 36 R N -2.979 117.524 120.500 0.005 0.000 3.679 36 R HA -0.417 3.926 4.340 0.004 0.000 0.268 36 R C 0.107 176.411 176.300 0.007 0.000 1.129 36 R CA 1.204 57.307 56.100 0.005 0.000 0.747 36 R CB -2.524 27.778 30.300 0.005 0.000 1.116 36 R HN 0.235 8.442 8.270 0.003 0.064 0.488 37 G N -3.172 105.633 108.800 0.008 0.000 2.314 37 G HA2 -0.434 3.643 3.960 0.012 0.000 0.292 37 G HA3 -0.434 3.531 3.960 0.009 0.000 0.292 37 G C -1.426 173.481 174.900 0.012 0.000 1.059 37 G CA 0.418 45.524 45.100 0.010 0.000 0.982 37 G HN 0.597 8.861 8.290 0.008 0.031 0.505 38 N N -0.021 118.688 118.700 0.014 0.000 2.626 38 N HA 0.136 4.885 4.740 0.015 0.000 0.242 38 N C -0.291 175.234 175.510 0.024 0.000 1.005 38 N CA -1.045 52.015 53.050 0.016 0.000 0.905 38 N CB 1.259 39.755 38.487 0.014 0.000 1.128 38 N HN 0.006 8.306 8.380 0.014 0.088 0.512 39 K N 6.647 127.063 120.400 0.027 0.000 2.032 39 K HA -0.540 3.808 4.320 0.047 0.000 0.218 39 K C 0.464 177.093 176.600 0.048 0.000 1.054 39 K CA 5.099 61.410 56.287 0.040 0.000 0.941 39 K CB -0.015 32.506 32.500 0.034 0.000 0.720 39 K HN -0.022 8.241 8.250 0.023 0.000 0.449 40 D N -0.852 119.570 120.400 0.037 0.000 2.177 40 D HA -0.345 4.323 4.640 0.047 0.000 0.189 40 D C 1.885 178.209 176.300 0.041 0.000 1.002 40 D CA 3.565 57.588 54.000 0.039 0.000 0.845 40 D CB -1.045 39.771 40.800 0.026 0.000 0.960 40 D HN 0.196 8.583 8.370 0.029 0.000 0.447 41 A N -0.616 122.221 122.820 0.029 0.000 1.892 41 A HA -0.273 4.059 4.320 0.020 0.000 0.218 41 A C 1.982 179.580 177.584 0.023 0.000 1.188 41 A CA 2.991 55.041 52.037 0.022 0.000 0.631 41 A CB -0.722 18.287 19.000 0.014 0.000 0.822 41 A HN 0.008 8.173 8.150 0.024 0.000 0.447 42 A N -0.777 122.061 122.820 0.031 0.000 1.841 42 A HA -0.370 3.956 4.320 0.010 0.000 0.216 42 A C 1.870 179.482 177.584 0.046 0.000 1.199 42 A CA 2.968 55.023 52.037 0.031 0.000 0.621 42 A CB -0.782 18.244 19.000 0.043 0.000 0.835 42 A HN 0.462 8.444 8.150 0.033 0.188 0.445 43 I N -0.692 119.945 120.570 0.113 0.000 2.113 43 I HA -0.723 3.675 4.170 0.381 0.000 0.242 43 I C 1.871 178.059 176.117 0.118 0.000 1.057 43 I CA 4.487 65.922 61.300 0.224 0.000 1.314 43 I CB -0.660 37.478 38.000 0.230 0.000 1.022 43 I HN 0.782 8.937 8.210 0.108 0.120 0.408 44 N N -1.290 117.453 118.700 0.071 0.000 2.069 44 N HA -0.377 4.395 4.740 0.053 0.000 0.191 44 N C 2.350 177.855 175.510 -0.010 0.000 1.031 44 N CA 3.208 56.279 53.050 0.035 0.000 0.852 44 N CB -0.552 37.951 38.487 0.027 0.000 1.018 44 N HN 0.094 8.527 8.380 0.068 -0.012 0.423 45 S N 0.942 116.631 115.700 -0.019 0.000 2.353 45 S HA -0.256 4.192 4.470 -0.035 0.000 0.222 45 S C 2.121 176.661 174.600 -0.098 0.000 1.035 45 S CA 3.392 61.565 58.200 -0.044 0.000 1.025 45 S CB -0.277 62.903 63.200 -0.032 0.000 0.902 45 S HN 0.226 8.335 8.310 -0.001 0.201 0.440 46 L N 0.618 121.748 121.223 -0.155 0.000 1.989 46 L HA -0.365 3.826 4.340 -0.249 0.000 0.211 46 L C 1.393 178.039 176.870 -0.373 0.000 1.071 46 L CA 3.374 58.019 54.840 -0.324 0.000 0.749 46 L CB -0.128 41.615 42.059 -0.525 0.000 0.890 46 L HN 0.388 8.427 8.230 -0.110 0.125 0.431 47 L N -3.680 117.358 121.223 -0.308 0.000 1.976 47 L HA -0.508 3.693 4.340 -0.231 0.000 0.223 47 L C 1.576 178.379 176.870 -0.112 0.000 1.081 47 L CA 2.179 56.920 54.840 -0.166 0.000 0.784 47 L CB -0.056 42.009 42.059 0.010 0.000 0.896 47 L HN -0.027 7.954 8.230 -0.218 0.118 0.438 48 Q N -4.671 115.082 119.800 -0.078 0.000 1.993 48 Q HA -0.268 4.048 4.340 -0.039 0.000 0.202 48 Q C 1.183 177.140 176.000 -0.070 0.000 0.984 48 Q CA 1.738 57.508 55.803 -0.055 0.000 0.837 48 Q CB 0.861 29.576 28.738 -0.037 0.000 0.902 48 Q HN -0.541 7.689 8.270 -0.067 0.000 0.423 49 M N -1.215 118.332 119.600 -0.089 0.000 2.240 49 M HA -0.339 4.104 4.480 -0.063 0.000 0.346 49 M C 0.184 176.428 176.300 -0.093 0.000 1.236 49 M CA 1.533 56.781 55.300 -0.087 0.000 0.986 49 M CB -0.378 32.161 32.600 -0.101 0.000 1.786 49 M HN 0.113 8.237 8.290 -0.095 0.109 0.457 50 G N 1.758 110.519 108.800 -0.065 0.000 2.584 50 G HA2 -0.166 3.768 3.960 -0.044 0.000 0.229 50 G HA3 -0.166 3.753 3.960 -0.068 0.000 0.229 50 G C -2.041 172.834 174.900 -0.042 0.000 1.320 50 G CA -0.407 44.660 45.100 -0.055 0.000 0.891 50 G HN 0.209 8.467 8.290 -0.053 0.000 0.573 51 E N -0.607 119.573 120.200 -0.034 0.000 2.260 51 E HA 0.184 4.521 4.350 -0.022 0.000 0.266 51 E C -1.741 174.851 176.600 -0.014 0.000 0.887 51 E CA -0.973 55.414 56.400 -0.021 0.000 0.777 51 E CB 0.423 30.115 29.700 -0.014 0.000 1.205 51 E HN 0.024 8.364 8.360 -0.034 0.000 0.414 52 E N 3.744 123.940 120.200 -0.008 0.000 2.248 52 E HA 0.339 4.694 4.350 0.008 0.000 0.272 52 E C -1.877 174.729 176.600 0.009 0.000 1.008 52 E CA -2.834 53.570 56.400 0.006 0.000 0.856 52 E CB 0.756 30.465 29.700 0.016 0.000 1.120 52 E HN 0.187 8.541 8.360 -0.009 0.000 0.397 53 P HA 0.118 4.544 4.420 0.009 0.000 0.273 53 P C -0.787 176.521 177.300 0.013 0.000 1.319 53 P CA -0.190 62.917 63.100 0.013 0.000 0.885 53 P CB -0.171 31.538 31.700 0.015 0.000 1.015 54 S N 4.274 119.980 115.700 0.010 0.000 2.572 54 S HA -0.105 4.372 4.470 0.012 0.000 0.267 54 S C 0.510 175.116 174.600 0.010 0.000 1.361 54 S CA 1.575 59.781 58.200 0.010 0.000 1.009 54 S CB 0.509 63.713 63.200 0.007 0.000 0.888 54 S HN 0.030 8.345 8.310 0.007 0.000 0.553 55 G N 0.575 109.380 108.800 0.009 0.000 2.356 55 G HA2 -0.087 3.877 3.960 0.007 0.000 0.266 55 G HA3 -0.087 3.878 3.960 0.009 0.000 0.266 55 G C -3.152 171.753 174.900 0.009 0.000 1.312 55 G CA -0.710 44.395 45.100 0.008 0.000 0.922 55 G HN -0.139 8.157 8.290 0.010 0.000 0.480 56 P HA 0.215 4.639 4.420 0.007 0.000 0.276 56 P C -1.566 175.739 177.300 0.009 0.000 1.230 56 P CA -0.229 62.876 63.100 0.007 0.000 0.776 56 P CB 0.566 32.269 31.700 0.006 0.000 0.888 57 S N 0.404 116.110 115.700 0.009 0.000 2.614 57 S HA 0.225 4.701 4.470 0.010 0.000 0.288 57 S C -0.214 174.391 174.600 0.007 0.000 1.137 57 S CA -0.074 58.131 58.200 0.010 0.000 0.992 57 S CB 1.787 64.994 63.200 0.013 0.000 1.026 57 S HN 0.056 8.371 8.310 0.008 0.000 0.486 58 S N 4.332 120.036 115.700 0.006 0.000 3.472 58 S HA 0.281 4.754 4.470 0.004 0.000 0.247 58 S C 0.233 174.835 174.600 0.003 0.000 1.084 58 S CA 0.112 58.314 58.200 0.004 0.000 0.795 58 S CB 0.333 63.534 63.200 0.003 0.000 0.892 58 S HN 0.294 8.608 8.310 0.006 0.000 0.513 59 G N 0.000 108.801 108.800 0.001 0.000 0.000 59 G HA2 0.000 nan 3.960 nan 0.000 0.000 59 G HA3 0.000 3.959 3.960 -0.002 0.000 0.000 59 G CA 0.000 45.099 45.100 -0.002 0.000 0.000 59 G HN 0.000 8.291 8.290 0.002 0.000 0.000