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 1mpe_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQYKVILNGK TLKGETTTEA VDAATFEKVV KQFFNDNGVD 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 4.417 4.480 -0.105 0.000 0.227 1 M C 0.000 176.240 176.300 -0.100 0.000 1.140 1 M CA 0.000 55.248 55.300 -0.087 0.000 0.988 1 M CB 0.000 32.526 32.600 -0.122 0.000 1.302 2 Q N 2.809 122.516 119.800 -0.155 0.000 2.296 2 Q HA 0.218 4.565 4.340 0.013 0.000 0.257 2 Q C -1.146 174.749 176.000 -0.176 0.000 0.942 2 Q CA -0.413 55.341 55.803 -0.082 0.000 0.939 2 Q CB 0.840 29.552 28.738 -0.044 0.000 1.198 2 Q HN 0.155 8.325 8.270 -0.167 0.000 0.429 3 Y N 3.784 124.128 120.300 0.073 0.000 2.341 3 Y HA 0.113 4.708 4.550 0.076 0.000 0.337 3 Y C -0.334 175.624 175.900 0.097 0.000 1.014 3 Y CA -0.150 58.007 58.100 0.095 0.000 1.111 3 Y CB 1.148 39.691 38.460 0.137 0.000 1.194 3 Y HN 0.308 8.738 8.280 0.250 0.000 0.462 4 K N 4.800 125.325 120.400 0.209 0.000 2.265 4 K HA 0.307 4.697 4.320 0.116 0.000 0.267 4 K C -1.155 175.502 176.600 0.095 0.000 0.994 4 K CA -0.468 55.892 56.287 0.121 0.000 0.860 4 K CB 0.811 33.350 32.500 0.064 0.000 1.099 4 K HN 0.338 8.706 8.250 0.195 0.000 0.448 5 V N 2.993 122.914 119.914 0.011 0.000 2.612 5 V HA 0.178 4.275 4.120 -0.039 0.000 0.301 5 V C -0.781 175.192 176.094 -0.202 0.000 1.059 5 V CA -1.112 61.130 62.300 -0.096 0.000 0.886 5 V CB 2.085 33.809 31.823 -0.165 0.000 1.007 5 V HN 0.376 8.568 8.190 0.003 0.000 0.426 6 I N 5.836 126.320 120.570 -0.143 0.000 2.312 6 I HA 0.144 4.224 4.170 -0.150 0.000 0.291 6 I C -0.603 175.409 176.117 -0.175 0.000 1.031 6 I CA -0.378 60.838 61.300 -0.140 0.000 1.293 6 I CB 0.094 38.049 38.000 -0.075 0.000 1.403 6 I HN 0.055 8.209 8.210 -0.095 0.000 0.484 7 L N 9.750 130.843 121.223 -0.218 0.000 2.372 7 L HA 0.211 4.464 4.340 -0.145 0.000 0.273 7 L C -2.105 174.691 176.870 -0.123 0.000 0.989 7 L CA -0.277 54.449 54.840 -0.191 0.000 0.841 7 L CB 1.534 43.418 42.059 -0.292 0.000 1.225 7 L HN 0.251 8.345 8.230 -0.227 0.000 0.414 8 N N 1.942 120.594 118.700 -0.080 0.000 2.519 8 N HA 0.094 4.800 4.740 -0.057 0.000 0.291 8 N C 0.487 175.973 175.510 -0.039 0.000 1.107 8 N CA 0.152 53.169 53.050 -0.055 0.000 0.904 8 N CB 2.513 40.972 38.487 -0.046 0.000 1.500 8 N HN 0.217 8.553 8.380 -0.073 0.000 0.510 9 G N 3.934 112.715 108.800 -0.032 0.000 3.324 9 G HA2 -0.164 3.783 3.960 -0.022 0.000 0.232 9 G HA3 -0.164 3.784 3.960 -0.020 0.000 0.232 9 G C -0.595 174.294 174.900 -0.018 0.000 1.213 9 G CA 0.447 45.533 45.100 -0.023 0.000 1.637 9 G HN 0.524 8.793 8.290 -0.034 0.000 0.572 10 K N 0.531 120.919 120.400 -0.020 0.000 2.263 10 K HA 0.131 4.443 4.320 -0.014 0.000 0.282 10 K C -0.309 176.283 176.600 -0.014 0.000 1.089 10 K CA -0.143 56.135 56.287 -0.016 0.000 0.907 10 K CB -0.145 32.345 32.500 -0.016 0.000 1.148 10 K HN -0.101 8.011 8.250 -0.024 0.123 0.470 11 T N 6.274 120.821 114.554 -0.012 0.000 3.056 11 T HA 0.014 4.357 4.350 -0.011 0.000 0.241 11 T C 0.898 175.593 174.700 -0.009 0.000 1.006 11 T CA 0.360 62.454 62.100 -0.011 0.000 1.115 11 T CB 0.710 69.573 68.868 -0.010 0.000 0.939 11 T HN 0.543 8.777 8.240 -0.011 0.000 0.462 12 L N -1.208 120.010 121.223 -0.008 0.000 3.542 12 L HA -0.510 3.826 4.340 -0.007 0.000 0.053 12 L C -0.537 176.329 176.870 -0.007 0.000 4.355 12 L CA 2.222 57.057 54.840 -0.008 0.000 0.629 12 L CB -0.852 41.203 42.059 -0.008 0.000 3.504 12 L HN 0.028 8.252 8.230 -0.009 0.000 0.781 13 K N 0.496 120.892 120.400 -0.007 0.000 2.126 13 K HA 0.090 4.407 4.320 -0.006 0.000 0.257 13 K C 0.166 176.762 176.600 -0.006 0.000 1.007 13 K CA -0.128 56.156 56.287 -0.006 0.000 0.928 13 K CB 0.395 32.891 32.500 -0.006 0.000 1.013 13 K HN -0.129 8.087 8.250 -0.007 0.029 0.473 14 G N 0.688 109.485 108.800 -0.005 0.000 2.655 14 G HA2 -0.314 3.643 3.960 -0.005 0.000 0.680 14 G HA3 -0.314 3.642 3.960 -0.006 0.000 0.680 14 G C -1.761 173.136 174.900 -0.005 0.000 1.302 14 G CA -0.168 44.929 45.100 -0.005 0.000 0.872 14 G HN 0.095 8.382 8.290 -0.005 0.000 0.540 15 E N -0.955 119.242 120.200 -0.005 0.000 2.334 15 E HA 0.146 4.494 4.350 -0.004 0.000 0.256 15 E C -0.538 176.059 176.600 -0.004 0.000 0.958 15 E CA -1.497 54.901 56.400 -0.004 0.000 0.821 15 E CB 0.866 30.564 29.700 -0.004 0.000 1.269 15 E HN -0.089 8.268 8.360 -0.005 0.000 0.413 16 T N -0.083 114.468 114.554 -0.004 0.000 2.870 16 T HA 0.010 4.357 4.350 -0.004 0.000 0.300 16 T C -0.182 174.516 174.700 -0.004 0.000 0.989 16 T CA 0.623 62.721 62.100 -0.004 0.000 1.139 16 T CB -0.192 68.674 68.868 -0.003 0.000 0.920 16 T HN 0.125 8.363 8.240 -0.004 0.000 0.537 17 T N 3.313 117.864 114.554 -0.004 0.000 3.646 17 T HA 0.109 4.457 4.350 -0.004 0.000 0.213 17 T C -0.707 173.991 174.700 -0.004 0.000 0.860 17 T CA -0.107 61.991 62.100 -0.004 0.000 1.045 17 T CB 0.617 69.482 68.868 -0.005 0.000 1.057 17 T HN 0.255 8.492 8.240 -0.005 0.000 0.340 18 T N 1.381 115.932 114.554 -0.005 0.000 2.665 18 T HA 0.252 4.599 4.350 -0.004 0.000 0.303 18 T C -1.787 172.910 174.700 -0.006 0.000 1.334 18 T CA -0.537 61.560 62.100 -0.005 0.000 1.011 18 T CB 1.200 70.065 68.868 -0.005 0.000 1.573 18 T HN -0.309 7.927 8.240 -0.005 0.000 0.492 19 E N -1.504 118.693 120.200 -0.005 0.000 2.456 19 E HA 0.316 4.661 4.350 -0.007 0.000 0.278 19 E C -1.693 174.905 176.600 -0.004 0.000 1.034 19 E CA -0.213 56.184 56.400 -0.006 0.000 0.846 19 E CB 1.052 30.748 29.700 -0.007 0.000 1.460 19 E HN 0.092 8.450 8.360 -0.005 0.000 0.463 20 A N -1.175 121.642 122.820 -0.004 0.000 1.626 20 A HA 0.158 4.481 4.320 0.006 0.000 0.201 20 A C -0.606 176.983 177.584 0.009 0.000 1.920 20 A CA 0.791 52.829 52.037 0.003 0.000 1.499 20 A CB 1.134 20.134 19.000 -0.000 0.000 1.498 20 A HN 0.414 8.560 8.150 -0.007 0.000 0.333 21 V N -1.315 118.596 119.914 -0.006 0.000 2.800 21 V HA 0.159 4.275 4.120 -0.007 0.000 0.365 21 V C -1.633 174.443 176.094 -0.030 0.000 1.527 21 V CA -1.131 61.156 62.300 -0.020 0.000 1.623 21 V CB -1.662 30.137 31.823 -0.040 0.000 1.407 21 V HN -0.448 7.735 8.190 -0.011 0.000 0.527 22 D N 2.231 122.624 120.400 -0.012 0.000 2.175 22 D HA 0.100 4.720 4.640 -0.033 0.000 0.248 22 D C 0.282 176.564 176.300 -0.030 0.000 1.047 22 D CA -1.008 52.979 54.000 -0.022 0.000 0.883 22 D CB 3.405 44.197 40.800 -0.013 0.000 1.180 22 D HN -0.781 7.514 8.370 0.006 0.079 0.438 23 A N 5.392 128.176 122.820 -0.059 0.000 1.892 23 A HA -0.368 3.877 4.320 -0.125 0.000 0.218 23 A C 1.139 178.655 177.584 -0.114 0.000 1.188 23 A CA 3.563 55.539 52.037 -0.101 0.000 0.631 23 A CB -0.122 18.817 19.000 -0.102 0.000 0.822 23 A HN 0.630 8.748 8.150 -0.054 0.000 0.447 24 A N -3.632 119.141 122.820 -0.078 0.000 1.969 24 A HA -0.235 4.015 4.320 -0.117 0.000 0.218 24 A C 1.828 179.390 177.584 -0.036 0.000 1.169 24 A CA 3.049 55.043 52.037 -0.071 0.000 0.635 24 A CB -1.011 17.968 19.000 -0.035 0.000 0.810 24 A HN 0.043 8.159 8.150 -0.056 0.000 0.445 25 T N 2.147 116.701 114.554 -0.001 0.000 2.746 25 T HA -0.322 4.042 4.350 0.023 0.000 0.267 25 T C 1.922 176.670 174.700 0.080 0.000 1.039 25 T CA 4.922 67.043 62.100 0.035 0.000 1.142 25 T CB -0.235 68.659 68.868 0.043 0.000 0.866 25 T HN -0.869 7.232 8.240 -0.007 0.134 0.444 26 F N 2.439 122.327 119.950 -0.104 0.000 2.084 26 F HA -0.365 4.159 4.527 -0.005 0.000 0.296 26 F C 1.384 177.153 175.800 -0.052 0.000 1.111 26 F CA 3.421 61.367 58.000 -0.090 0.000 1.224 26 F CB -0.017 38.871 39.000 -0.185 0.000 0.991 26 F HN -0.086 8.297 8.300 0.139 0.000 0.471 27 E N -1.294 118.772 120.200 -0.223 0.000 2.058 27 E HA -0.526 3.828 4.350 0.007 0.000 0.194 27 E C 2.412 179.121 176.600 0.182 0.000 0.997 27 E CA 3.410 59.720 56.400 -0.151 0.000 0.801 27 E CB -0.408 29.022 29.700 -0.450 0.000 0.746 27 E HN -0.461 7.759 8.360 -0.233 0.000 0.450 28 K N -0.105 120.336 120.400 0.068 0.000 2.001 28 K HA -0.314 4.072 4.320 0.111 0.000 0.208 28 K C 2.369 179.015 176.600 0.076 0.000 1.048 28 K CA 3.485 59.821 56.287 0.081 0.000 0.932 28 K CB 0.046 32.572 32.500 0.044 0.000 0.715 28 K HN -0.384 7.870 8.250 0.007 0.000 0.437 29 V N -0.298 119.641 119.914 0.040 0.000 2.295 29 V HA -0.468 3.673 4.120 0.035 0.000 0.246 29 V C 2.199 178.332 176.094 0.064 0.000 1.049 29 V CA 4.442 66.758 62.300 0.027 0.000 1.024 29 V CB 0.029 31.846 31.823 -0.009 0.000 0.648 29 V HN 0.124 8.331 8.190 0.028 0.000 0.447 30 V N -0.401 119.520 119.914 0.012 0.000 2.358 30 V HA -0.536 3.738 4.120 0.257 0.000 0.246 30 V C 1.584 177.861 176.094 0.306 0.000 1.047 30 V CA 4.688 67.074 62.300 0.143 0.000 1.035 30 V CB -0.456 31.278 31.823 -0.149 0.000 0.658 30 V HN 0.502 8.530 8.190 -0.082 0.113 0.452 31 K N -0.333 120.215 120.400 0.246 0.000 2.031 31 K HA -0.363 4.035 4.320 0.130 0.000 0.205 31 K C 1.995 178.663 176.600 0.113 0.000 1.049 31 K CA 3.458 59.849 56.287 0.173 0.000 0.939 31 K CB -0.202 32.419 32.500 0.201 0.000 0.717 31 K HN -0.074 8.221 8.250 0.258 0.110 0.438 32 Q N -0.818 119.047 119.800 0.107 0.000 2.084 32 Q HA -0.273 4.096 4.340 0.049 0.000 0.202 32 Q C 2.259 178.296 176.000 0.062 0.000 0.978 32 Q CA 3.189 59.034 55.803 0.070 0.000 0.844 32 Q CB -0.259 28.518 28.738 0.064 0.000 0.898 32 Q HN 0.152 8.383 8.270 0.122 0.113 0.426 33 F N 0.599 120.489 119.950 -0.099 0.000 2.102 33 F HA -0.191 4.224 4.527 -0.186 0.000 0.298 33 F C 1.110 176.742 175.800 -0.280 0.000 1.105 33 F CA 2.196 60.055 58.000 -0.236 0.000 1.239 33 F CB -0.119 38.652 39.000 -0.382 0.000 0.991 33 F HN -0.075 8.227 8.300 0.193 0.114 0.474 34 F N -2.427 117.229 119.950 -0.490 0.000 2.293 34 F HA -0.159 3.823 4.527 -0.909 0.000 0.297 34 F C 2.061 177.676 175.800 -0.308 0.000 1.089 34 F CA 3.298 60.952 58.000 -0.576 0.000 1.377 34 F CB -0.152 38.606 39.000 -0.403 0.000 1.051 34 F HN -0.421 7.808 8.300 -0.119 0.000 0.511 35 N N 1.242 119.924 118.700 -0.030 0.000 2.192 35 N HA -0.315 4.589 4.740 -0.029 -0.182 0.188 35 N C 2.181 177.659 175.510 -0.053 0.000 1.013 35 N CA 2.808 55.839 53.050 -0.032 0.000 0.863 35 N CB -0.149 38.331 38.487 -0.012 0.000 0.990 35 N HN 0.234 8.506 8.380 -0.005 0.105 0.430 36 D N -0.514 119.835 120.400 -0.084 0.000 2.311 36 D HA -0.165 4.447 4.640 -0.046 0.000 0.212 36 D C 0.755 177.009 176.300 -0.076 0.000 0.972 36 D CA 2.511 56.466 54.000 -0.075 0.000 0.887 36 D CB -0.574 40.178 40.800 -0.081 0.000 0.915 36 D HN -0.216 8.062 8.370 -0.110 0.026 0.497 37 N N -3.513 115.133 118.700 -0.090 0.000 2.184 37 N HA 0.050 4.758 4.740 -0.053 0.000 0.206 37 N C 0.196 175.679 175.510 -0.044 0.000 1.151 37 N CA -0.335 52.678 53.050 -0.063 0.000 0.878 37 N CB 0.700 39.148 38.487 -0.066 0.000 1.014 37 N HN -0.124 7.997 8.380 -0.105 0.197 0.512 38 G N 0.131 108.904 108.800 -0.045 0.000 2.427 38 G HA2 -0.321 3.616 3.960 -0.040 0.000 0.193 38 G HA3 -0.321 3.616 3.960 -0.040 0.000 0.193 38 G C -1.767 173.100 174.900 -0.055 0.000 1.086 38 G CA -0.097 44.977 45.100 -0.043 0.000 0.818 38 G HN -0.213 7.915 8.290 -0.048 0.134 0.490 39 V N 0.252 120.130 119.914 -0.060 0.000 2.656 39 V HA 0.200 4.259 4.120 -0.102 0.000 0.307 39 V C -1.497 174.543 176.094 -0.091 0.000 1.051 39 V CA -0.903 61.342 62.300 -0.092 0.000 0.893 39 V CB 2.056 33.805 31.823 -0.123 0.000 0.999 39 V HN -0.532 7.628 8.190 -0.049 0.000 0.426 40 D N 4.034 124.367 120.400 -0.111 0.000 2.812 40 D HA 0.252 4.834 4.640 -0.097 0.000 0.318 40 D C -0.461 175.758 176.300 -0.136 0.000 1.234 40 D CA -0.656 53.282 54.000 -0.103 0.000 0.989 40 D CB 2.929 43.689 40.800 -0.067 0.000 1.442 40 D HN 0.193 8.489 8.370 -0.122 0.000 0.537 41 G N -0.269 108.464 108.800 -0.112 0.000 2.295 41 G HA2 -0.122 3.790 3.960 -0.081 0.000 0.195 41 G HA3 -0.122 3.748 3.960 -0.150 0.000 0.195 41 G C -2.103 172.726 174.900 -0.119 0.000 1.269 41 G CA -0.394 44.635 45.100 -0.118 0.000 1.170 41 G HN 0.100 8.341 8.290 -0.082 0.000 0.511 42 E N -0.900 119.213 120.200 -0.144 0.000 2.390 42 E HA 0.233 4.541 4.350 -0.069 0.000 0.277 42 E C -0.756 175.761 176.600 -0.139 0.000 0.939 42 E CA -1.018 55.328 56.400 -0.089 0.000 0.769 42 E CB 2.948 32.653 29.700 0.009 0.000 1.251 42 E HN -0.026 8.240 8.360 -0.157 0.000 0.450 43 W N 2.156 123.431 121.300 -0.042 0.000 2.446 43 W HA 0.008 4.632 4.660 -0.060 0.000 0.316 43 W C 0.376 176.828 176.519 -0.111 0.000 1.376 43 W CA 0.123 57.422 57.345 -0.076 0.000 1.300 43 W CB 0.227 29.631 29.460 -0.093 0.000 1.351 43 W HN 0.179 8.519 8.180 0.266 0.000 0.530 44 T N 1.798 116.405 114.554 0.089 0.000 2.859 44 T HA 0.051 4.449 4.350 0.081 0.000 0.281 44 T C -0.596 174.132 174.700 0.048 0.000 1.005 44 T CA -0.786 61.353 62.100 0.065 0.000 1.025 44 T CB 1.597 70.500 68.868 0.059 0.000 0.977 44 T HN 0.095 8.369 8.240 0.056 0.000 0.458 45 Y N 2.799 123.169 120.300 0.116 0.000 2.411 45 Y HA -0.119 4.502 4.550 0.118 0.000 0.333 45 Y C 0.575 176.522 175.900 0.078 0.000 1.186 45 Y CA 0.685 58.844 58.100 0.097 0.000 1.381 45 Y CB 0.651 39.153 38.460 0.070 0.000 1.273 45 Y HN 0.101 8.555 8.280 0.289 0.000 0.546 46 D N 2.669 123.209 120.400 0.233 0.000 2.360 46 D HA -0.040 4.672 4.640 0.120 0.000 0.242 46 D C -0.295 176.083 176.300 0.129 0.000 1.184 46 D CA -0.263 53.825 54.000 0.148 0.000 0.930 46 D CB 0.732 41.606 40.800 0.123 0.000 1.161 46 D HN -0.174 8.351 8.370 0.257 0.000 0.447 47 D N 0.663 121.115 120.400 0.087 0.000 2.425 47 D HA -0.109 4.571 4.640 0.066 0.000 0.247 47 D C 0.114 176.448 176.300 0.056 0.000 1.147 47 D CA 0.336 54.375 54.000 0.065 0.000 0.879 47 D CB 0.512 41.340 40.800 0.047 0.000 1.179 47 D HN 0.074 8.490 8.370 0.077 0.000 0.456 48 A N 3.094 125.941 122.820 0.044 0.000 2.561 48 A HA -0.139 4.203 4.320 0.037 0.000 0.234 48 A C -0.416 177.187 177.584 0.032 0.000 1.055 48 A CA 0.462 52.519 52.037 0.033 0.000 0.756 48 A CB 0.304 19.315 19.000 0.018 0.000 0.986 48 A HN 0.090 8.264 8.150 0.041 0.000 0.505 49 T N 2.332 116.905 114.554 0.031 0.000 2.903 49 T HA 0.160 4.528 4.350 0.030 0.000 0.299 49 T C -0.825 173.893 174.700 0.031 0.000 1.093 49 T CA -0.310 61.809 62.100 0.031 0.000 1.002 49 T CB 1.713 70.601 68.868 0.034 0.000 1.127 49 T HN -0.362 7.897 8.240 0.031 0.000 0.488 50 K N 3.599 124.020 120.400 0.036 0.000 2.270 50 K HA 0.309 4.649 4.320 0.034 0.000 0.255 50 K C -0.638 175.997 176.600 0.058 0.000 0.936 50 K CA -0.553 55.760 56.287 0.043 0.000 0.809 50 K CB 1.345 33.874 32.500 0.048 0.000 1.131 50 K HN 0.165 8.437 8.250 0.036 0.000 0.427 51 T N 3.380 117.970 114.554 0.060 0.000 2.848 51 T HA 0.178 4.587 4.350 0.098 0.000 0.285 51 T C -0.596 174.168 174.700 0.107 0.000 0.995 51 T CA -0.537 61.611 62.100 0.080 0.000 0.970 51 T CB 1.389 70.286 68.868 0.048 0.000 0.976 51 T HN 0.230 8.496 8.240 0.042 0.000 0.441 52 F N 7.345 127.296 119.950 0.002 0.000 2.445 52 F HA 0.107 4.635 4.527 0.001 0.000 0.359 52 F C -0.478 175.323 175.800 0.001 0.000 1.101 52 F CA -0.287 57.713 58.000 0.002 0.000 1.177 52 F CB 0.749 39.749 39.000 0.001 0.000 1.110 52 F HN 0.314 8.772 8.300 0.264 0.000 0.522 53 T N 8.306 122.559 114.554 -0.502 0.000 2.744 53 T HA 0.186 4.448 4.350 -0.147 0.000 0.291 53 T C -0.243 174.181 174.700 -0.460 0.000 0.957 53 T CA -0.485 61.414 62.100 -0.336 0.000 1.002 53 T CB 0.892 69.617 68.868 -0.238 0.000 0.919 53 T HN 0.157 7.977 8.240 -0.700 0.000 0.468 54 V N 6.467 126.286 119.914 -0.159 0.000 3.096 54 V HA -0.090 4.022 4.120 -0.014 0.000 0.306 54 V C -0.035 176.010 176.094 -0.082 0.000 1.088 54 V CA 0.956 63.225 62.300 -0.052 0.000 1.129 54 V CB 0.716 32.572 31.823 0.055 0.000 1.014 54 V HN 0.369 8.522 8.190 -0.062 0.000 0.486 55 T N 2.439 116.972 114.554 -0.035 0.000 3.606 55 T HA 0.084 4.412 4.350 -0.037 0.000 0.215 55 T C -1.426 173.274 174.700 0.000 0.000 0.899 55 T CA -0.437 61.643 62.100 -0.034 0.000 1.057 55 T CB 0.615 69.446 68.868 -0.062 0.000 1.109 55 T HN 0.110 8.360 8.240 0.016 0.000 0.341 56 E N 0.000 120.210 120.200 0.017 0.000 0.000 56 E HA 0.000 4.372 4.350 0.036 0.000 0.000 56 E CA 0.000 56.415 56.400 0.026 0.000 0.000 56 E CB 0.000 29.718 29.700 0.030 0.000 0.000 56 E HN 0.000 8.372 8.360 0.021 0.000 0.000