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 1s24_1_A DATA FIRST_RESID 1 DATA SEQUENCE AYLKWICITC GHIYDEALGD EAEGFTPGTR FEDIPDDWCC PDCGATKEDY DATA SEQUENCE VLYEEK 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 4.263 4.320 -0.095 0.000 0.244 1 A C 0.000 177.512 177.584 -0.120 0.000 1.274 1 A CA 0.000 51.948 52.037 -0.148 0.000 0.836 1 A CB 0.000 18.954 19.000 -0.076 0.000 0.831 2 Y N 0.801 121.115 120.300 0.023 0.000 2.717 2 Y HA -0.120 4.614 4.550 0.072 -0.141 0.330 2 Y C 0.122 176.055 175.900 0.055 0.000 1.217 2 Y CA -0.671 57.456 58.100 0.046 0.000 1.506 2 Y CB 0.272 38.742 38.460 0.017 0.000 1.268 2 Y HN 0.050 8.253 8.280 -0.129 0.000 0.561 3 L N 3.847 125.241 121.223 0.286 0.000 2.431 3 L HA 0.201 4.589 4.340 0.079 0.000 0.260 3 L C -1.151 175.850 176.870 0.218 0.000 1.098 3 L CA -0.662 54.279 54.840 0.168 0.000 0.800 3 L CB 1.926 44.068 42.059 0.137 0.000 1.210 3 L HN 0.417 9.227 8.230 0.367 -0.360 0.465 4 K N -3.050 117.376 120.400 0.043 0.000 2.443 4 K HA 0.751 5.473 4.320 0.405 -0.159 0.251 4 K C -1.126 175.460 176.600 -0.025 0.000 0.972 4 K CA -1.443 54.938 56.287 0.156 0.000 0.833 4 K CB 4.069 36.572 32.500 0.006 0.000 1.317 4 K HN 0.172 8.368 8.250 -0.091 0.000 0.441 5 W N -1.179 120.145 121.300 0.040 0.000 2.785 5 W HA 0.579 5.429 4.660 0.058 -0.156 0.333 5 W C -0.651 176.036 176.519 0.281 0.000 1.062 5 W CA -1.185 56.167 57.345 0.012 0.000 1.233 5 W CB 2.748 31.858 29.460 -0.584 0.000 1.413 5 W HN 0.212 8.812 8.180 0.601 -0.060 0.489 6 I N 3.146 123.997 120.570 0.468 0.000 2.354 6 I HA 0.613 5.240 4.170 0.360 -0.240 0.292 6 I C -1.420 174.771 176.117 0.123 0.000 0.989 6 I CA -3.226 58.284 61.300 0.350 0.000 1.188 6 I CB 2.761 40.998 38.000 0.394 0.000 1.342 6 I HN 0.404 8.838 8.210 0.374 0.000 0.457 7 C N 10.754 129.910 119.300 -0.241 0.000 2.595 7 C HA 0.310 4.496 4.460 -0.664 -0.125 0.374 7 C C 1.332 176.223 174.990 -0.165 0.000 1.250 7 C CA -0.495 58.183 59.018 -0.566 0.000 1.595 7 C CB -2.336 24.890 27.740 -0.856 0.000 2.257 7 C HN 0.787 8.845 8.230 -0.099 0.113 0.568 8 I N 8.347 128.874 120.570 -0.070 0.000 2.530 8 I HA -0.449 3.724 4.170 0.004 0.000 0.257 8 I C -0.040 176.059 176.117 -0.030 0.000 1.179 8 I CA 2.712 64.002 61.300 -0.017 0.000 1.440 8 I CB 0.445 38.449 38.000 0.006 0.000 1.087 8 I HN 0.546 8.727 8.210 -0.049 0.000 0.440 9 T N 1.275 115.792 114.554 -0.062 0.000 2.821 9 T HA -0.313 4.020 4.350 -0.029 0.000 0.267 9 T C 0.491 175.165 174.700 -0.042 0.000 1.046 9 T CA 3.545 65.616 62.100 -0.049 0.000 1.139 9 T CB 0.434 69.262 68.868 -0.067 0.000 0.871 9 T HN 0.137 8.267 8.240 -0.101 0.050 0.454 10 C N -4.942 114.328 119.300 -0.050 0.000 3.276 10 C HA 0.509 4.956 4.460 -0.022 0.000 0.512 10 C C 0.323 175.319 174.990 0.010 0.000 1.376 10 C CA -0.854 58.149 59.018 -0.025 0.000 2.319 10 C CB 3.271 30.985 27.740 -0.044 0.000 3.330 10 C HN -0.216 7.967 8.230 -0.079 0.000 0.596 11 G N 3.387 112.204 108.800 0.029 0.000 2.245 11 G HA2 -0.297 3.735 3.960 0.085 0.000 0.130 11 G HA3 -0.297 3.709 3.960 0.076 0.000 0.130 11 G C -1.980 173.023 174.900 0.171 0.000 1.040 11 G CA -0.155 44.996 45.100 0.085 0.000 0.713 11 G HN 0.236 8.432 8.290 -0.010 0.089 0.488 12 H N 0.035 119.123 119.070 0.030 0.000 2.488 12 H HA 0.252 4.868 4.556 0.101 0.000 0.322 12 H C -1.495 173.977 175.328 0.240 0.000 1.078 12 H CA -1.872 54.247 56.048 0.118 0.000 1.260 12 H CB 2.013 31.858 29.762 0.137 0.000 1.425 12 H HN -0.599 7.765 8.280 0.139 0.000 0.471 13 I N 6.441 127.011 120.570 0.001 0.000 2.440 13 I HA 0.029 4.502 4.170 0.211 -0.177 0.294 13 I C -1.212 174.913 176.117 0.013 0.000 0.995 13 I CA -0.773 60.557 61.300 0.050 0.000 1.306 13 I CB 1.257 39.207 38.000 -0.083 0.000 1.407 13 I HN 0.450 8.634 8.210 -0.043 0.000 0.501 14 Y N 8.524 128.844 120.300 0.034 0.000 2.341 14 Y HA 0.026 4.508 4.550 -0.113 0.000 0.337 14 Y C -2.620 173.266 175.900 -0.025 0.000 1.014 14 Y CA -0.852 57.212 58.100 -0.059 0.000 1.111 14 Y CB 3.082 41.417 38.460 -0.208 0.000 1.194 14 Y HN 0.712 9.155 8.280 0.355 0.050 0.462 15 D N 7.700 127.655 120.400 -0.741 0.000 2.427 15 D HA 0.200 4.675 4.640 -0.274 0.000 0.226 15 D C 0.417 176.254 176.300 -0.771 0.000 1.076 15 D CA -1.747 51.937 54.000 -0.527 0.000 0.849 15 D CB 1.010 41.608 40.800 -0.337 0.000 1.052 15 D HN 0.482 8.377 8.370 -0.793 0.000 0.515 16 E N 6.801 126.746 120.200 -0.424 0.000 2.273 16 E HA -0.389 3.898 4.350 -0.106 0.000 0.198 16 E C 0.695 176.963 176.600 -0.552 0.000 1.002 16 E CA 3.218 59.486 56.400 -0.219 0.000 0.828 16 E CB 0.070 29.919 29.700 0.249 0.000 0.747 16 E HN -0.100 8.191 8.360 -0.116 0.000 0.491 17 A N -3.895 118.547 122.820 -0.629 0.000 2.337 17 A HA 0.020 3.702 4.320 -1.063 0.000 0.227 17 A C -0.761 176.593 177.584 -0.384 0.000 1.259 17 A CA 0.514 52.117 52.037 -0.723 0.000 0.870 17 A CB 0.099 18.796 19.000 -0.505 0.000 0.927 17 A HN -0.462 7.651 8.150 -0.417 -0.213 0.497 18 L N -2.050 118.962 121.223 -0.350 0.000 2.310 18 L HA 0.110 4.360 4.340 -0.150 0.000 0.266 18 L C -1.058 175.672 176.870 -0.234 0.000 1.432 18 L CA 0.591 55.300 54.840 -0.219 0.000 0.696 18 L CB 1.133 43.084 42.059 -0.180 0.000 0.898 18 L HN -0.073 7.683 8.230 -0.450 0.204 0.534 19 G N 0.113 108.818 108.800 -0.158 0.000 2.679 19 G HA2 -0.166 3.527 3.960 -0.445 0.000 0.158 19 G HA3 -0.166 4.068 3.960 0.457 0.000 0.158 19 G C -1.535 173.409 174.900 0.074 0.000 1.702 19 G CA -0.561 44.515 45.100 -0.039 0.000 1.041 19 G HN -0.356 7.886 8.290 -0.080 0.000 0.507 20 D N -0.446 120.019 120.400 0.107 0.000 2.313 20 D HA -0.060 4.653 4.640 0.121 0.000 0.247 20 D C 0.127 176.526 176.300 0.166 0.000 1.094 20 D CA 0.494 54.569 54.000 0.124 0.000 0.925 20 D CB 1.656 42.511 40.800 0.091 0.000 1.188 20 D HN -0.099 8.233 8.370 -0.062 0.000 0.430 21 E N 3.594 123.865 120.200 0.118 0.000 2.372 21 E HA -0.034 4.381 4.350 0.109 0.000 0.201 21 E C 0.895 177.553 176.600 0.095 0.000 0.938 21 E CA 1.506 57.965 56.400 0.099 0.000 0.944 21 E CB 0.384 30.123 29.700 0.065 0.000 0.937 21 E HN 0.440 8.862 8.360 0.103 0.000 0.495 22 A N 0.115 122.990 122.820 0.091 0.000 1.898 22 A HA -0.072 4.285 4.320 0.062 0.000 0.214 22 A C 1.666 179.308 177.584 0.096 0.000 1.183 22 A CA 2.218 54.300 52.037 0.075 0.000 0.622 22 A CB -0.303 18.731 19.000 0.057 0.000 0.824 22 A HN -0.373 7.966 8.150 0.093 -0.134 0.444 23 E N -1.746 118.534 120.200 0.133 0.000 2.072 23 E HA -0.156 4.272 4.350 0.130 0.000 0.190 23 E C 0.482 177.207 176.600 0.209 0.000 0.982 23 E CA 0.861 57.367 56.400 0.176 0.000 0.803 23 E CB 0.535 30.382 29.700 0.244 0.000 0.755 23 E HN 0.394 9.310 8.360 0.135 -0.475 0.453 24 G N -3.402 105.547 108.800 0.248 0.000 2.188 24 G HA2 -0.247 3.797 3.960 0.140 0.000 0.112 24 G HA3 -0.247 3.803 3.960 0.150 0.000 0.112 24 G C -0.739 174.309 174.900 0.248 0.000 1.048 24 G CA -0.629 44.588 45.100 0.194 0.000 0.720 24 G HN -0.250 8.199 8.290 0.265 0.000 0.487 25 F N 2.538 122.522 119.950 0.057 0.000 2.662 25 F HA -0.001 4.525 4.527 -0.002 0.000 0.343 25 F C -0.395 175.393 175.800 -0.021 0.000 1.302 25 F CA -0.611 57.400 58.000 0.019 0.000 1.142 25 F CB -1.389 37.646 39.000 0.058 0.000 1.524 25 F HN -0.444 8.158 8.300 0.502 0.000 0.668 26 T N 5.329 119.871 114.554 -0.020 0.000 2.906 26 T HA -0.115 4.231 4.350 -0.006 0.000 0.329 26 T C -1.486 173.165 174.700 -0.082 0.000 1.091 26 T CA -1.076 61.001 62.100 -0.040 0.000 1.127 26 T CB 1.001 69.830 68.868 -0.065 0.000 1.035 26 T HN -0.088 8.087 8.240 -0.067 0.025 0.547 27 P HA -0.163 4.131 4.420 -0.210 0.000 0.263 27 P C -1.056 176.121 177.300 -0.204 0.000 1.276 27 P CA 0.427 63.427 63.100 -0.166 0.000 0.986 27 P CB -1.249 30.377 31.700 -0.123 0.000 1.105 28 G N 3.753 112.382 108.800 -0.286 0.000 2.370 28 G HA2 -0.156 3.625 3.960 -0.298 0.000 0.225 28 G HA3 -0.156 3.805 3.960 0.002 0.000 0.225 28 G C -1.495 173.376 174.900 -0.049 0.000 1.109 28 G CA 0.093 45.108 45.100 -0.141 0.000 0.871 28 G HN -0.144 7.963 8.290 -0.304 0.000 0.498 29 T N 3.051 117.534 114.554 -0.118 0.000 2.893 29 T HA 0.312 4.567 4.350 -0.158 0.000 0.324 29 T C -1.085 173.620 174.700 0.007 0.000 1.082 29 T CA -0.789 61.211 62.100 -0.167 0.000 0.983 29 T CB 0.370 68.931 68.868 -0.513 0.000 1.005 29 T HN -0.455 7.683 8.240 -0.170 0.000 0.475 30 R N 6.633 127.171 120.500 0.064 0.000 2.490 30 R HA -0.096 4.602 4.340 0.340 -0.155 0.280 30 R C 0.518 176.834 176.300 0.027 0.000 1.077 30 R CA 0.031 56.239 56.100 0.181 0.000 1.065 30 R CB 0.569 30.977 30.300 0.180 0.000 1.003 30 R HN 0.575 8.865 8.270 0.033 0.000 0.470 31 F N 4.927 124.713 119.950 -0.274 0.000 2.236 31 F HA -0.369 3.607 4.527 -0.919 0.000 0.302 31 F C 1.821 177.340 175.800 -0.469 0.000 1.073 31 F CA 2.886 60.406 58.000 -0.801 0.000 1.336 31 F CB 0.193 38.035 39.000 -1.930 0.000 1.040 31 F HN 0.175 8.852 8.300 0.318 -0.187 0.507 32 E N -0.815 119.344 120.200 -0.067 0.000 2.049 32 E HA -0.425 3.906 4.350 -0.032 0.000 0.198 32 E C 0.728 177.244 176.600 -0.140 0.000 1.007 32 E CA 2.959 59.332 56.400 -0.046 0.000 0.809 32 E CB -0.455 29.288 29.700 0.073 0.000 0.749 32 E HN 0.146 8.546 8.360 0.116 0.030 0.450 33 D N -3.216 117.098 120.400 -0.143 0.000 2.378 33 D HA -0.092 4.476 4.640 -0.120 0.000 0.227 33 D C 0.150 176.303 176.300 -0.245 0.000 1.012 33 D CA 0.730 54.633 54.000 -0.162 0.000 0.905 33 D CB 0.453 41.169 40.800 -0.141 0.000 0.895 33 D HN -0.591 7.715 8.370 -0.106 0.000 0.532 34 I N 2.058 122.403 120.570 -0.374 0.000 2.313 34 I HA 0.222 4.218 4.170 -0.290 0.000 0.286 34 I C -1.872 173.992 176.117 -0.421 0.000 1.091 34 I CA -2.714 58.328 61.300 -0.430 0.000 1.216 34 I CB 0.819 38.406 38.000 -0.688 0.000 1.434 34 I HN -0.519 7.211 8.210 -0.419 0.229 0.487 35 P HA 0.048 4.355 4.420 -0.188 0.000 0.300 35 P C 0.172 177.395 177.300 -0.128 0.000 1.294 35 P CA -0.687 62.314 63.100 -0.165 0.000 0.757 35 P CB 0.759 32.407 31.700 -0.087 0.000 1.377 36 D N -2.713 117.648 120.400 -0.065 0.000 2.310 36 D HA -0.279 4.349 4.640 -0.019 0.000 0.212 36 D C 1.372 177.678 176.300 0.011 0.000 0.965 36 D CA 3.138 57.125 54.000 -0.021 0.000 0.879 36 D CB -0.459 40.335 40.800 -0.010 0.000 0.921 36 D HN 0.191 8.527 8.370 -0.057 0.000 0.510 37 D N -2.220 118.191 120.400 0.018 0.000 2.228 37 D HA -0.279 4.372 4.640 0.018 0.000 0.203 37 D C -0.615 175.740 176.300 0.093 0.000 0.988 37 D CA 1.909 55.935 54.000 0.043 0.000 0.864 37 D CB 0.173 41.000 40.800 0.046 0.000 0.928 37 D HN -0.020 8.299 8.370 -0.003 0.049 0.469 38 W N -1.256 119.996 121.300 -0.080 0.000 2.316 38 W HA 0.036 4.680 4.660 -0.026 0.000 0.321 38 W C -1.412 175.056 176.519 -0.085 0.000 1.203 38 W CA 1.125 58.427 57.345 -0.072 0.000 1.214 38 W CB 1.117 30.529 29.460 -0.080 0.000 1.169 38 W HN -0.885 7.389 8.180 0.208 0.031 0.561 39 C N 3.920 122.621 119.300 -0.999 0.000 3.017 39 C HA 0.530 4.803 4.460 -0.497 -0.111 0.380 39 C C -0.411 173.772 174.990 -1.345 0.000 1.583 39 C CA -2.990 55.529 59.018 -0.831 0.000 1.616 39 C CB 2.580 30.065 27.740 -0.426 0.000 2.145 39 C HN 0.267 7.817 8.230 -1.133 0.000 0.466 40 C N 1.866 120.812 119.300 -0.590 0.000 2.452 40 C HA 0.322 4.605 4.460 -0.294 0.000 0.379 40 C C -0.689 174.169 174.990 -0.220 0.000 1.275 40 C CA -2.245 56.604 59.018 -0.280 0.000 2.056 40 C CB 0.391 28.131 27.740 -0.001 0.000 2.506 40 C HN 0.575 8.596 8.230 -0.348 0.000 0.560 41 P HA 0.029 4.391 4.420 -0.097 0.000 0.233 41 P C -1.015 176.249 177.300 -0.060 0.000 1.167 41 P CA 1.587 64.667 63.100 -0.034 0.000 0.770 41 P CB 0.128 31.897 31.700 0.115 0.000 0.837 42 D N -3.835 116.512 120.400 -0.089 0.000 2.422 42 D HA -0.055 4.498 4.640 -0.144 0.000 0.218 42 D C 0.018 176.253 176.300 -0.109 0.000 1.047 42 D CA 1.714 55.620 54.000 -0.157 0.000 0.885 42 D CB 0.872 41.476 40.800 -0.327 0.000 1.035 42 D HN 0.370 8.673 8.370 -0.024 0.053 0.502 43 C N -1.991 117.255 119.300 -0.091 0.000 3.043 43 C HA 0.316 4.732 4.460 -0.073 0.000 0.242 43 C C -0.169 174.770 174.990 -0.085 0.000 2.098 43 C CA 0.421 59.391 59.018 -0.080 0.000 1.560 43 C CB 1.264 28.961 27.740 -0.073 0.000 1.342 43 C HN -0.101 8.082 8.230 -0.079 0.000 0.781 44 G N -1.218 107.520 108.800 -0.104 0.000 2.245 44 G HA2 -0.283 3.579 3.960 -0.162 0.000 0.116 44 G HA3 -0.283 3.619 3.960 -0.095 0.000 0.116 44 G C -1.623 173.219 174.900 -0.097 0.000 1.054 44 G CA -0.002 45.028 45.100 -0.117 0.000 0.728 44 G HN -0.279 7.947 8.290 -0.106 0.000 0.483 45 A N -0.132 122.636 122.820 -0.087 0.000 2.452 45 A HA 0.811 5.105 4.320 -0.043 0.000 0.285 45 A C -0.889 176.672 177.584 -0.039 0.000 1.209 45 A CA -1.506 50.502 52.037 -0.048 0.000 0.940 45 A CB 2.137 21.123 19.000 -0.023 0.000 1.440 45 A HN -0.347 7.745 8.150 -0.095 0.000 0.480 46 T N -3.159 111.398 114.554 0.006 0.000 2.801 46 T HA -0.032 4.317 4.350 -0.002 0.000 0.324 46 T C 1.444 176.218 174.700 0.124 0.000 1.088 46 T CA -1.109 61.010 62.100 0.033 0.000 0.975 46 T CB 0.449 69.340 68.868 0.038 0.000 1.316 46 T HN 0.006 8.253 8.240 0.012 0.000 0.533 47 K N 0.543 121.033 120.400 0.151 0.000 2.365 47 K HA -0.128 4.496 4.320 0.506 0.000 0.197 47 K C 1.984 178.794 176.600 0.350 0.000 1.042 47 K CA 1.600 58.066 56.287 0.298 0.000 0.987 47 K CB -0.167 32.373 32.500 0.067 0.000 0.779 47 K HN 0.075 8.534 8.250 0.087 -0.156 0.484 48 E N -2.773 117.556 120.200 0.216 0.000 2.267 48 E HA -0.224 4.256 4.350 0.217 0.000 0.197 48 E C 0.636 177.359 176.600 0.205 0.000 0.998 48 E CA 2.634 59.152 56.400 0.196 0.000 0.830 48 E CB -0.725 29.046 29.700 0.119 0.000 0.751 48 E HN 0.359 8.771 8.360 0.153 0.040 0.491 49 D N -3.487 117.030 120.400 0.195 0.000 2.317 49 D HA -0.056 4.622 4.640 0.064 0.000 0.211 49 D C -0.887 175.466 176.300 0.088 0.000 0.966 49 D CA 2.509 56.565 54.000 0.095 0.000 0.876 49 D CB 0.763 41.575 40.800 0.020 0.000 0.927 49 D HN -0.716 7.738 8.370 0.210 0.043 0.519 50 Y N -2.165 118.313 120.300 0.297 0.000 2.320 50 Y HA -0.035 4.821 4.550 0.277 -0.139 0.334 50 Y C -0.839 175.291 175.900 0.384 0.000 1.055 50 Y CA 0.900 59.205 58.100 0.341 0.000 1.143 50 Y CB 1.583 40.317 38.460 0.457 0.000 1.193 50 Y HN -0.440 8.006 8.280 0.560 0.170 0.477 51 V N -1.620 118.571 119.914 0.462 0.000 3.155 51 V HA 0.429 4.802 4.120 0.422 0.000 0.313 51 V C -1.741 174.434 176.094 0.135 0.000 1.162 51 V CA -2.509 59.988 62.300 0.328 0.000 1.048 51 V CB 3.783 35.696 31.823 0.150 0.000 1.092 51 V HN 0.359 8.675 8.190 0.389 0.107 0.447 52 L N -0.123 120.984 121.223 -0.194 0.000 2.331 52 L HA 0.067 3.771 4.340 -1.059 0.000 0.278 52 L C -0.984 175.735 176.870 -0.252 0.000 1.106 52 L CA -0.613 53.876 54.840 -0.586 0.000 0.824 52 L CB 0.851 42.519 42.059 -0.651 0.000 1.142 52 L HN -0.042 8.127 8.230 -0.101 0.000 0.443 53 Y N 7.426 127.544 120.300 -0.304 0.000 2.452 53 Y HA -0.148 4.341 4.550 -0.102 0.000 0.348 53 Y C -0.353 175.460 175.900 -0.145 0.000 0.985 53 Y CA 0.656 58.665 58.100 -0.152 0.000 1.214 53 Y CB 0.401 38.801 38.460 -0.100 0.000 1.136 53 Y HN -0.257 7.912 8.280 -0.186 0.000 0.523 54 E N 4.826 124.899 120.200 -0.213 0.000 9.206 54 E HA -0.299 3.965 4.350 -0.143 0.000 0.451 54 E C -1.325 175.227 176.600 -0.080 0.000 1.404 54 E CA 1.105 57.442 56.400 -0.105 0.000 2.438 54 E CB 0.470 30.189 29.700 0.030 0.000 1.038 54 E HN 0.210 8.330 8.360 -0.401 0.000 0.406 55 E N -0.898 119.266 120.200 -0.061 0.000 2.210 55 E HA -0.287 4.035 4.350 -0.046 0.000 0.201 55 E C -1.279 175.267 176.600 -0.089 0.000 1.339 55 E CA 1.129 57.493 56.400 -0.060 0.000 0.699 55 E CB -0.546 29.126 29.700 -0.046 0.000 1.126 55 E HN -0.158 8.173 8.360 -0.050 0.000 0.355 56 K N 0.000 120.347 120.400 -0.089 0.000 0.000 56 K HA 0.000 4.243 4.320 -0.129 0.000 0.000 56 K CA 0.000 56.231 56.287 -0.093 0.000 0.000 56 K CB 0.000 32.445 32.500 -0.091 0.000 0.000 56 K HN 0.000 8.203 8.250 -0.079 0.000 0.000