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 2klk_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQYKLILNGK TLKGETTTEA VDAATAEKVF KQYFNDNGVD GEWTYDDATK DATA SEQUENCE TFTVTE 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 M HA 0.000 4.461 4.480 -0.031 0.000 0.227 1 M C 0.000 176.123 176.300 -0.295 0.000 1.140 1 M CA 0.000 55.214 55.300 -0.143 0.000 0.988 1 M CB 0.000 32.479 32.600 -0.201 0.000 1.302 2 Q N 0.342 119.995 119.800 -0.245 0.000 2.297 2 Q HA -0.031 4.329 4.340 0.034 0.000 0.267 2 Q C -1.008 174.796 176.000 -0.326 0.000 1.006 2 Q CA 0.792 56.513 55.803 -0.136 0.000 0.896 2 Q CB 0.097 28.803 28.738 -0.054 0.000 1.186 2 Q HN -0.024 8.134 8.270 -0.186 0.000 0.392 3 Y N 5.922 126.349 120.300 0.212 0.000 2.602 3 Y HA 0.165 4.790 4.550 0.123 0.000 0.330 3 Y C -1.157 174.854 175.900 0.185 0.000 1.114 3 Y CA -1.416 56.824 58.100 0.233 0.000 1.182 3 Y CB 3.970 42.724 38.460 0.490 0.000 1.305 3 Y HN 0.666 9.185 8.280 0.398 0.000 0.502 4 K N 0.702 121.247 120.400 0.241 0.000 2.482 4 K HA 0.248 4.635 4.320 0.111 0.000 0.251 4 K C -2.591 173.991 176.600 -0.030 0.000 0.936 4 K CA -1.118 55.218 56.287 0.082 0.000 0.791 4 K CB 3.561 36.075 32.500 0.023 0.000 1.213 4 K HN 0.208 8.597 8.250 0.231 0.000 0.428 5 L N 4.910 126.021 121.223 -0.187 0.000 2.265 5 L HA 0.340 4.457 4.340 -0.373 0.000 0.289 5 L C -2.647 174.092 176.870 -0.219 0.000 1.033 5 L CA -1.594 53.038 54.840 -0.347 0.000 0.814 5 L CB 1.189 42.993 42.059 -0.425 0.000 1.203 5 L HN 0.860 8.923 8.230 -0.087 0.115 0.423 6 I N 6.533 126.963 120.570 -0.233 0.000 2.336 6 I HA 0.044 4.120 4.170 -0.156 0.000 0.292 6 I C -1.999 173.943 176.117 -0.290 0.000 0.991 6 I CA -0.540 60.638 61.300 -0.204 0.000 1.227 6 I CB 1.532 39.436 38.000 -0.159 0.000 1.366 6 I HN 0.256 8.221 8.210 -0.236 0.103 0.466 7 L N 7.452 128.529 121.223 -0.244 0.000 2.287 7 L HA 0.333 4.427 4.340 -0.410 0.000 0.287 7 L C -2.229 174.538 176.870 -0.172 0.000 1.022 7 L CA -0.891 53.782 54.840 -0.278 0.000 0.814 7 L CB 2.733 44.658 42.059 -0.224 0.000 1.217 7 L HN 0.760 8.886 8.230 -0.173 0.000 0.420 8 N N 6.170 124.767 118.700 -0.171 0.000 2.354 8 N HA 0.436 5.129 4.740 -0.080 0.000 0.287 8 N C -1.661 173.807 175.510 -0.069 0.000 1.016 8 N CA -0.850 52.139 53.050 -0.102 0.000 0.871 8 N CB 3.060 41.490 38.487 -0.095 0.000 1.299 8 N HN -0.030 8.212 8.380 -0.231 0.000 0.482 9 G N -0.162 108.616 108.800 -0.036 0.000 2.341 9 G HA2 -0.008 3.949 3.960 -0.005 0.000 0.299 9 G HA3 -0.008 3.953 3.960 0.002 0.000 0.299 9 G C -2.268 172.633 174.900 0.001 0.000 1.274 9 G CA 0.626 45.721 45.100 -0.009 0.000 0.853 9 G HN -0.073 8.195 8.290 -0.036 0.000 0.493 10 K N -1.908 118.501 120.400 0.014 0.000 2.273 10 K HA 0.214 4.540 4.320 0.009 0.000 0.206 10 K C 1.294 177.907 176.600 0.022 0.000 1.072 10 K CA 1.539 57.835 56.287 0.015 0.000 0.953 10 K CB 0.515 33.025 32.500 0.017 0.000 1.043 10 K HN -0.003 8.260 8.250 0.022 0.000 0.477 11 T N 0.272 114.844 114.554 0.031 0.000 3.035 11 T HA -0.144 4.224 4.350 0.030 0.000 0.268 11 T C -0.747 173.979 174.700 0.043 0.000 1.109 11 T CA 1.453 63.575 62.100 0.037 0.000 1.119 11 T CB 0.355 69.250 68.868 0.044 0.000 0.900 11 T HN -0.344 7.917 8.240 0.034 0.000 0.503 12 L N 0.133 121.383 121.223 0.045 0.000 2.472 12 L HA 0.188 4.557 4.340 0.049 0.000 0.260 12 L C -2.740 174.146 176.870 0.026 0.000 0.963 12 L CA -0.198 54.673 54.840 0.052 0.000 0.829 12 L CB 2.687 44.802 42.059 0.094 0.000 1.348 12 L HN -0.647 7.561 8.230 0.039 0.045 0.408 13 K N 1.661 122.073 120.400 0.019 0.000 2.523 13 K HA 0.195 4.498 4.320 -0.028 0.000 0.257 13 K C -1.317 175.281 176.600 -0.003 0.000 0.932 13 K CA -0.756 55.527 56.287 -0.007 0.000 0.812 13 K CB 3.121 35.616 32.500 -0.009 0.000 1.326 13 K HN 0.057 8.326 8.250 0.031 0.000 0.433 14 G N 1.475 110.260 108.800 -0.025 0.000 2.341 14 G HA2 -0.089 3.865 3.960 -0.010 0.000 0.293 14 G HA3 -0.089 3.877 3.960 0.011 0.000 0.293 14 G C -3.240 171.638 174.900 -0.038 0.000 1.298 14 G CA 0.516 45.608 45.100 -0.013 0.000 0.868 14 G HN -0.279 7.981 8.290 -0.052 0.000 0.540 15 E N -0.657 119.534 120.200 -0.015 0.000 2.278 15 E HA 0.914 5.424 4.350 -0.065 -0.199 0.272 15 E C -0.725 175.886 176.600 0.019 0.000 0.890 15 E CA -1.566 54.819 56.400 -0.026 0.000 0.770 15 E CB 3.725 33.408 29.700 -0.027 0.000 1.212 15 E HN 0.097 8.460 8.360 0.005 0.000 0.415 16 T N 2.652 117.227 114.554 0.036 0.000 2.949 16 T HA 0.452 4.860 4.350 0.097 0.000 0.287 16 T C -1.348 173.434 174.700 0.136 0.000 1.034 16 T CA -2.582 59.585 62.100 0.111 0.000 1.018 16 T CB 1.846 70.831 68.868 0.195 0.000 1.135 16 T HN 0.552 8.784 8.240 -0.012 0.000 0.532 17 T N 3.512 118.182 114.554 0.194 0.000 3.032 17 T HA 0.302 4.907 4.350 0.269 -0.093 0.312 17 T C -1.196 173.680 174.700 0.294 0.000 1.078 17 T CA -0.110 62.131 62.100 0.235 0.000 1.028 17 T CB 2.404 71.352 68.868 0.133 0.000 1.091 17 T HN 0.153 8.498 8.240 0.175 0.000 0.457 18 T N 4.201 119.030 114.554 0.458 0.000 2.883 18 T HA 0.330 4.786 4.350 0.177 0.000 0.301 18 T C -2.665 172.246 174.700 0.353 0.000 1.158 18 T CA -1.422 60.859 62.100 0.302 0.000 1.007 18 T CB 1.462 70.374 68.868 0.075 0.000 1.186 18 T HN 0.030 8.646 8.240 0.627 0.000 0.499 19 E N 4.542 124.879 120.200 0.228 0.000 2.165 19 E HA 0.383 5.092 4.350 0.368 -0.139 0.266 19 E C -1.722 175.014 176.600 0.226 0.000 0.889 19 E CA -1.504 55.048 56.400 0.252 0.000 0.756 19 E CB 1.898 31.680 29.700 0.136 0.000 1.131 19 E HN 0.240 8.686 8.360 0.143 0.000 0.411 20 A N 6.041 129.066 122.820 0.341 0.000 2.312 20 A HA 0.313 4.700 4.320 0.111 0.000 0.310 20 A C -0.928 176.780 177.584 0.206 0.000 1.139 20 A CA -1.507 50.653 52.037 0.205 0.000 0.886 20 A CB 2.085 21.167 19.000 0.137 0.000 1.350 20 A HN 0.099 8.600 8.150 0.585 0.000 0.479 21 V N -2.129 117.863 119.914 0.129 0.000 2.343 21 V HA -0.258 3.926 4.120 0.107 0.000 0.247 21 V C -0.850 175.345 176.094 0.168 0.000 1.051 21 V CA 2.037 64.407 62.300 0.116 0.000 1.036 21 V CB 0.446 32.311 31.823 0.070 0.000 0.654 21 V HN 0.173 8.415 8.190 0.086 0.000 0.451 22 D N -6.365 114.154 120.400 0.198 0.000 2.879 22 D HA 0.051 4.926 4.640 0.392 0.000 0.346 22 D C -1.050 175.359 176.300 0.181 0.000 1.390 22 D CA -0.687 53.472 54.000 0.265 0.000 0.838 22 D CB 1.646 42.545 40.800 0.165 0.000 1.416 22 D HN -0.923 7.533 8.370 0.144 0.000 0.493 23 A N -0.735 122.229 122.820 0.239 0.000 1.903 23 A HA -0.260 4.165 4.320 0.001 -0.105 0.219 23 A C 1.501 179.019 177.584 -0.110 0.000 1.191 23 A CA 3.383 55.484 52.037 0.107 0.000 0.638 23 A CB -0.116 19.060 19.000 0.294 0.000 0.823 23 A HN 0.345 8.678 8.150 0.305 0.000 0.451 24 A N -4.070 118.736 122.820 -0.023 0.000 1.930 24 A HA -0.208 4.066 4.320 -0.076 0.000 0.217 24 A C 2.044 179.585 177.584 -0.071 0.000 1.175 24 A CA 2.766 54.773 52.037 -0.050 0.000 0.627 24 A CB -0.615 18.383 19.000 -0.003 0.000 0.815 24 A HN 0.135 8.310 8.150 0.042 0.000 0.443 25 T N 1.961 116.482 114.554 -0.054 0.000 2.781 25 T HA -0.226 4.096 4.350 -0.047 0.000 0.252 25 T C 1.597 176.249 174.700 -0.080 0.000 1.039 25 T CA 4.256 66.326 62.100 -0.051 0.000 1.147 25 T CB -0.275 68.586 68.868 -0.012 0.000 0.865 25 T HN -0.727 7.408 8.240 -0.026 0.089 0.423 26 A N 0.916 123.662 122.820 -0.123 0.000 1.927 26 A HA -0.390 3.875 4.320 -0.091 0.000 0.220 26 A C 1.955 179.648 177.584 0.182 0.000 1.185 26 A CA 3.354 55.358 52.037 -0.054 0.000 0.639 26 A CB -0.950 17.834 19.000 -0.360 0.000 0.820 26 A HN -0.095 7.967 8.150 -0.145 0.000 0.451 27 E N -2.534 117.715 120.200 0.081 0.000 2.058 27 E HA -0.416 4.324 4.350 0.649 0.000 0.194 27 E C 2.383 179.024 176.600 0.069 0.000 0.997 27 E CA 3.028 59.534 56.400 0.176 0.000 0.801 27 E CB -0.832 28.708 29.700 -0.267 0.000 0.746 27 E HN -0.278 7.955 8.360 -0.170 0.024 0.450 28 K N -0.299 120.080 120.400 -0.036 0.000 2.032 28 K HA -0.323 3.946 4.320 -0.085 0.000 0.209 28 K C 2.398 178.966 176.600 -0.054 0.000 1.048 28 K CA 3.063 59.312 56.287 -0.062 0.000 0.927 28 K CB -0.078 32.385 32.500 -0.061 0.000 0.712 28 K HN -0.669 7.350 8.250 -0.062 0.194 0.441 29 V N -0.320 119.543 119.914 -0.086 0.000 2.223 29 V HA -0.446 3.647 4.120 -0.045 0.000 0.244 29 V C 1.974 178.007 176.094 -0.101 0.000 1.045 29 V CA 4.170 66.386 62.300 -0.140 0.000 1.000 29 V CB -0.230 31.387 31.823 -0.343 0.000 0.635 29 V HN 0.390 8.408 8.190 -0.097 0.114 0.445 30 F N -2.317 117.561 119.950 -0.120 0.000 2.192 30 F HA -0.483 3.939 4.527 -0.176 0.000 0.301 30 F C 2.072 178.080 175.800 0.346 0.000 1.079 30 F CA 4.191 62.156 58.000 -0.059 0.000 1.303 30 F CB -0.989 37.697 39.000 -0.524 0.000 1.024 30 F HN -0.180 7.892 8.300 -0.380 0.000 0.494 31 K N -1.592 118.958 120.400 0.250 0.000 2.057 31 K HA -0.414 3.592 4.320 -0.523 0.000 0.207 31 K C 1.317 177.898 176.600 -0.032 0.000 1.049 31 K CA 2.920 59.046 56.287 -0.268 0.000 0.931 31 K CB -0.474 31.659 32.500 -0.611 0.000 0.714 31 K HN -0.523 7.791 8.250 0.152 0.027 0.440 32 Q N -3.155 116.666 119.800 0.036 0.000 2.133 32 Q HA -0.304 3.995 4.340 -0.068 0.000 0.208 32 Q C 2.755 178.760 176.000 0.008 0.000 0.991 32 Q CA 3.022 58.833 55.803 0.013 0.000 0.867 32 Q CB -0.059 28.704 28.738 0.041 0.000 0.911 32 Q HN -0.623 7.579 8.270 0.033 0.087 0.417 33 Y N -2.242 117.976 120.300 -0.138 0.000 2.153 33 Y HA -0.221 4.152 4.550 -0.295 0.000 0.289 33 Y C 2.062 177.776 175.900 -0.310 0.000 1.119 33 Y CA 1.959 59.861 58.100 -0.330 0.000 1.116 33 Y CB 0.556 38.631 38.460 -0.643 0.000 1.004 33 Y HN -0.829 7.723 8.280 0.588 0.081 0.501 34 F N -4.117 116.091 119.950 0.431 0.000 2.913 34 F HA 0.204 5.095 4.527 0.293 -0.188 0.306 34 F C -0.237 175.805 175.800 0.405 0.000 1.205 34 F CA -0.273 57.979 58.000 0.421 0.000 1.359 34 F CB -2.342 36.945 39.000 0.479 0.000 1.260 34 F HN -0.081 8.517 8.300 0.497 0.000 0.545 35 N N -0.853 118.002 118.700 0.257 0.000 2.184 35 N HA 0.033 4.862 4.740 0.149 0.000 0.206 35 N C -0.954 174.610 175.510 0.091 0.000 1.151 35 N CA 0.640 53.755 53.050 0.107 0.000 0.878 35 N CB 1.444 39.887 38.487 -0.073 0.000 1.014 35 N HN -0.341 8.049 8.380 0.146 0.077 0.512 36 D N -0.005 120.458 120.400 0.106 0.000 1.810 36 D HA 0.004 4.687 4.640 0.071 0.000 0.468 36 D C -0.580 175.761 176.300 0.069 0.000 1.071 36 D CA 1.348 55.388 54.000 0.065 0.000 1.103 36 D CB 1.253 42.060 40.800 0.012 0.000 1.846 36 D HN -0.687 7.714 8.370 0.134 0.050 0.522 37 N N 2.911 121.640 118.700 0.048 0.000 3.077 37 N HA -0.282 4.465 4.740 0.012 0.000 0.290 37 N C 1.109 176.669 175.510 0.084 0.000 1.157 37 N CA 0.485 53.563 53.050 0.047 0.000 0.907 37 N CB -1.944 36.567 38.487 0.040 0.000 0.907 37 N HN -0.016 8.389 8.380 0.041 0.000 0.624 38 G N -3.194 105.644 108.800 0.064 0.000 2.249 38 G HA2 -0.422 3.524 3.960 0.052 0.000 0.273 38 G HA3 -0.422 3.570 3.960 0.054 0.000 0.273 38 G C -0.223 174.729 174.900 0.086 0.000 0.995 38 G CA 1.529 46.667 45.100 0.063 0.000 0.671 38 G HN 0.415 8.688 8.290 0.046 0.044 0.539 39 V N -1.362 118.627 119.914 0.126 0.000 2.806 39 V HA 0.058 4.356 4.120 0.110 -0.112 0.239 39 V C 0.147 176.338 176.094 0.161 0.000 1.113 39 V CA 0.855 63.243 62.300 0.146 0.000 1.137 39 V CB 1.359 33.304 31.823 0.203 0.000 0.865 39 V HN -0.734 7.391 8.190 0.142 0.150 0.482 40 D N -1.291 119.235 120.400 0.211 0.000 2.755 40 D HA -0.440 4.529 4.640 0.305 -0.147 0.228 40 D C -0.212 176.232 176.300 0.239 0.000 1.172 40 D CA 0.797 54.936 54.000 0.231 0.000 0.630 40 D CB -1.793 39.095 40.800 0.146 0.000 1.040 40 D HN -0.569 7.938 8.370 0.229 0.000 0.418 41 G N -2.314 106.623 108.800 0.228 0.000 2.771 41 G HA2 -0.313 3.893 3.960 0.108 0.000 0.242 41 G HA3 -0.313 3.713 3.960 0.070 -0.024 0.242 41 G C -0.705 174.313 174.900 0.198 0.000 1.233 41 G CA -0.341 44.844 45.100 0.142 0.000 0.858 41 G HN -0.187 8.227 8.290 0.246 0.024 0.591 42 E N -0.063 120.204 120.200 0.112 0.000 2.413 42 E HA -0.136 4.341 4.350 0.212 0.000 0.263 42 E C -0.470 176.205 176.600 0.125 0.000 1.015 42 E CA 1.559 58.046 56.400 0.144 0.000 0.916 42 E CB 1.437 31.180 29.700 0.072 0.000 0.947 42 E HN 0.441 8.712 8.360 0.060 0.125 0.440 43 W N 2.008 123.349 121.300 0.067 0.000 2.438 43 W HA 0.382 5.219 4.660 0.100 -0.116 0.324 43 W C -0.076 176.505 176.519 0.102 0.000 1.119 43 W CA -0.114 57.290 57.345 0.099 0.000 1.221 43 W CB 1.650 31.184 29.460 0.123 0.000 1.253 43 W HN 0.193 8.625 8.180 0.419 0.000 0.555 44 T N 4.818 119.438 114.554 0.111 0.000 2.956 44 T HA 0.182 4.648 4.350 0.192 0.000 0.312 44 T C -2.398 172.413 174.700 0.186 0.000 1.151 44 T CA -1.062 61.109 62.100 0.119 0.000 1.024 44 T CB 2.829 71.686 68.868 -0.017 0.000 1.140 44 T HN 0.167 8.299 8.240 -0.180 0.000 0.473 45 Y N 5.763 126.078 120.300 0.025 0.000 2.442 45 Y HA 0.484 4.821 4.550 -0.355 0.000 0.344 45 Y C -2.048 173.742 175.900 -0.183 0.000 0.976 45 Y CA -1.670 56.360 58.100 -0.118 0.000 1.040 45 Y CB 3.303 41.811 38.460 0.080 0.000 1.228 45 Y HN 0.147 8.534 8.280 0.179 0.000 0.451 46 D N 6.671 126.667 120.400 -0.674 0.000 2.593 46 D HA 0.177 4.353 4.640 -0.772 0.000 0.251 46 D C -1.154 174.730 176.300 -0.693 0.000 1.140 46 D CA -1.431 52.144 54.000 -0.708 0.000 0.855 46 D CB 3.120 43.714 40.800 -0.343 0.000 1.267 46 D HN 0.374 8.519 8.370 -0.375 0.000 0.532 47 D N 7.083 127.036 120.400 -0.745 0.000 2.214 47 D HA -0.171 4.692 4.640 0.371 0.000 0.217 47 D C 1.415 177.698 176.300 -0.029 0.000 0.973 47 D CA 2.500 56.435 54.000 -0.108 0.000 0.880 47 D CB 0.243 41.008 40.800 -0.057 0.000 1.031 47 D HN 0.472 8.349 8.370 -0.822 0.000 0.468 48 A N -3.212 119.544 122.820 -0.107 0.000 2.239 48 A HA -0.032 4.257 4.320 -0.052 0.000 0.209 48 A C 0.399 177.927 177.584 -0.094 0.000 1.171 48 A CA 2.088 54.077 52.037 -0.079 0.000 0.768 48 A CB -0.109 18.846 19.000 -0.076 0.000 0.790 48 A HN -0.007 8.046 8.150 -0.162 0.000 0.478 49 T N -4.792 109.692 114.554 -0.117 0.000 3.275 49 T HA 0.060 4.354 4.350 -0.094 0.000 0.298 49 T C -0.918 173.715 174.700 -0.111 0.000 0.988 49 T CA -1.419 60.615 62.100 -0.110 0.000 0.936 49 T CB 0.869 69.669 68.868 -0.113 0.000 1.159 49 T HN -0.204 8.251 8.240 -0.141 -0.299 0.519 50 K N -0.462 119.875 120.400 -0.105 0.000 5.275 50 K HA -0.472 3.962 4.320 0.051 -0.084 0.346 50 K C -1.052 175.508 176.600 -0.067 0.000 0.796 50 K CA 1.299 57.541 56.287 -0.074 0.000 1.003 50 K CB -3.129 29.264 32.500 -0.178 0.000 1.951 50 K HN -0.451 7.559 8.250 -0.100 0.180 0.372 51 T N 0.204 114.671 114.554 -0.145 0.000 2.830 51 T HA 0.389 4.860 4.350 -0.114 -0.189 0.322 51 T C -2.536 171.872 174.700 -0.486 0.000 1.501 51 T CA -0.388 61.585 62.100 -0.212 0.000 1.036 51 T CB 3.649 72.423 68.868 -0.157 0.000 1.379 51 T HN -0.022 8.039 8.240 -0.152 0.087 0.493 52 F N -0.781 119.042 119.950 -0.211 0.000 2.599 52 F HA 0.520 5.080 4.527 -0.224 -0.167 0.311 52 F C -0.820 174.742 175.800 -0.396 0.000 1.076 52 F CA -1.426 56.365 58.000 -0.348 0.000 0.937 52 F CB 5.205 43.834 39.000 -0.618 0.000 1.282 52 F HN 0.007 8.249 8.300 -0.097 0.000 0.460 53 T N 4.491 118.899 114.554 -0.244 0.000 2.965 53 T HA 0.291 4.609 4.350 -0.272 -0.131 0.306 53 T C -1.453 172.992 174.700 -0.425 0.000 0.991 53 T CA -0.523 61.407 62.100 -0.283 0.000 1.001 53 T CB 1.657 70.420 68.868 -0.175 0.000 0.984 53 T HN 0.161 8.241 8.240 -0.267 0.000 0.446 54 V N 7.244 126.873 119.914 -0.474 0.000 2.481 54 V HA 0.269 4.265 4.120 -0.539 -0.200 0.286 54 V C -1.176 174.770 176.094 -0.246 0.000 1.042 54 V CA -2.135 59.880 62.300 -0.475 0.000 0.928 54 V CB 1.595 33.034 31.823 -0.641 0.000 0.986 54 V HN 0.605 8.535 8.190 -0.433 0.000 0.462 55 T N 8.593 123.067 114.554 -0.132 0.000 3.078 55 T HA 0.325 4.850 4.350 -0.074 -0.220 0.328 55 T C 0.047 174.748 174.700 0.001 0.000 0.987 55 T CA -0.778 61.286 62.100 -0.060 0.000 1.049 55 T CB 1.379 70.219 68.868 -0.048 0.000 1.011 55 T HN 0.060 8.193 8.240 -0.112 0.040 0.463 56 E N 0.000 120.206 120.200 0.010 0.000 0.000 56 E HA 0.000 4.559 4.350 0.070 -0.167 0.000 56 E CA 0.000 56.426 56.400 0.044 0.000 0.000 56 E CB 0.000 29.721 29.700 0.034 0.000 0.000 56 E HN 0.000 8.352 8.360 -0.014 0.000 0.000