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_D 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 0.000 176.239 176.300 -0.102 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 -0.123 0.000 1.302 2 Q N 2.772 122.478 119.800 -0.157 0.000 2.296 2 Q HA 0.218 4.566 4.340 0.012 0.000 0.257 2 Q C -1.141 174.752 176.000 -0.179 0.000 0.942 2 Q CA -0.413 55.340 55.803 -0.083 0.000 0.939 2 Q CB 0.853 29.564 28.738 -0.044 0.000 1.198 2 Q HN 0.154 8.324 8.270 -0.168 0.000 0.429 3 Y N 3.724 124.068 120.300 0.073 0.000 2.341 3 Y HA 0.113 4.709 4.550 0.076 0.000 0.337 3 Y C -0.355 175.603 175.900 0.097 0.000 1.014 3 Y CA -0.155 58.002 58.100 0.095 0.000 1.111 3 Y CB 1.156 39.699 38.460 0.137 0.000 1.194 3 Y HN 0.309 8.739 8.280 0.249 0.000 0.462 4 K N 4.809 125.334 120.400 0.209 0.000 2.265 4 K HA 0.307 4.696 4.320 0.115 0.000 0.267 4 K C -1.166 175.491 176.600 0.095 0.000 0.994 4 K CA -0.470 55.889 56.287 0.121 0.000 0.860 4 K CB 0.817 33.355 32.500 0.063 0.000 1.099 4 K HN 0.345 8.713 8.250 0.196 0.000 0.448 5 V N 3.014 122.934 119.914 0.011 0.000 2.612 5 V HA 0.177 4.275 4.120 -0.037 0.000 0.301 5 V C -0.793 175.181 176.094 -0.200 0.000 1.059 5 V CA -1.099 61.144 62.300 -0.094 0.000 0.886 5 V CB 2.096 33.823 31.823 -0.161 0.000 1.007 5 V HN 0.375 8.565 8.190 0.001 0.000 0.426 6 I N 5.846 126.332 120.570 -0.141 0.000 2.312 6 I HA 0.141 4.220 4.170 -0.152 0.000 0.291 6 I C -0.624 175.390 176.117 -0.172 0.000 1.031 6 I CA -0.397 60.820 61.300 -0.139 0.000 1.293 6 I CB 0.101 38.057 38.000 -0.074 0.000 1.403 6 I HN 0.062 8.217 8.210 -0.092 0.000 0.484 7 L N 9.824 130.917 121.223 -0.217 0.000 2.342 7 L HA 0.192 4.446 4.340 -0.143 0.000 0.276 7 L C -1.910 174.887 176.870 -0.122 0.000 0.997 7 L CA -0.207 54.521 54.840 -0.188 0.000 0.838 7 L CB 1.448 43.336 42.059 -0.285 0.000 1.224 7 L HN 0.278 8.370 8.230 -0.229 0.000 0.416 8 N N 3.145 121.798 118.700 -0.079 0.000 2.785 8 N HA 0.042 4.749 4.740 -0.055 0.000 0.224 8 N C -0.509 174.978 175.510 -0.038 0.000 1.448 8 N CA 0.161 53.178 53.050 -0.055 0.000 0.748 8 N CB 1.257 39.716 38.487 -0.047 0.000 1.385 8 N HN 0.269 8.606 8.380 -0.072 0.000 0.538 9 G N 1.156 109.935 108.800 -0.034 0.000 2.173 9 G HA2 -0.457 3.490 3.960 -0.023 0.000 0.268 9 G HA3 -0.457 3.491 3.960 -0.020 0.000 0.268 9 G C -0.489 174.398 174.900 -0.021 0.000 0.522 9 G CA 1.314 46.400 45.100 -0.024 0.000 1.020 9 G HN -0.209 8.058 8.290 -0.037 0.000 0.416 10 K N -0.115 120.272 120.400 -0.022 0.000 2.365 10 K HA -0.217 4.120 4.320 -0.020 -0.029 0.268 10 K C 1.069 177.660 176.600 -0.015 0.000 1.173 10 K CA 0.591 56.867 56.287 -0.019 0.000 1.204 10 K CB -1.202 31.287 32.500 -0.019 0.000 0.832 10 K HN -0.222 8.022 8.250 -0.025 -0.009 0.481 11 T N 3.191 117.737 114.554 -0.013 0.000 2.926 11 T HA -0.128 4.215 4.350 -0.010 0.000 0.307 11 T C -0.559 174.135 174.700 -0.010 0.000 1.059 11 T CA 0.386 62.479 62.100 -0.011 0.000 1.122 11 T CB 0.502 69.364 68.868 -0.010 0.000 0.972 11 T HN 0.090 8.322 8.240 -0.014 0.000 0.545 12 L N 0.266 121.484 121.223 -0.009 0.000 2.845 12 L HA 0.055 4.390 4.340 -0.008 0.000 0.256 12 L C -0.956 175.910 176.870 -0.007 0.000 0.968 12 L CA -0.714 54.122 54.840 -0.008 0.000 0.944 12 L CB 2.947 45.002 42.059 -0.008 0.000 1.494 12 L HN -0.125 8.100 8.230 -0.008 0.000 0.419 13 K N 1.827 122.223 120.400 -0.006 0.000 2.451 13 K HA -0.056 4.261 4.320 -0.005 0.000 0.280 13 K C 0.129 176.725 176.600 -0.005 0.000 1.020 13 K CA 1.465 57.749 56.287 -0.005 0.000 1.008 13 K CB 0.202 32.699 32.500 -0.005 0.000 0.917 13 K HN 0.257 8.504 8.250 -0.006 0.000 0.478 14 G N 3.210 112.007 108.800 -0.005 0.000 3.465 14 G HA2 -0.127 3.831 3.960 -0.004 0.000 0.219 14 G HA3 -0.127 3.830 3.960 -0.005 0.000 0.219 14 G C -0.680 174.217 174.900 -0.004 0.000 0.984 14 G CA 0.084 45.181 45.100 -0.005 0.000 0.864 14 G HN 0.214 8.501 8.290 -0.005 0.000 0.485 15 E N -0.603 119.594 120.200 -0.005 0.000 4.643 15 E HA -0.332 4.015 4.350 -0.004 0.000 0.246 15 E C -0.890 175.707 176.600 -0.005 0.000 0.791 15 E CA 0.913 57.310 56.400 -0.004 0.000 2.108 15 E CB -1.505 28.192 29.700 -0.004 0.000 1.751 15 E HN 0.123 8.480 8.360 -0.005 0.000 0.510 16 T N -0.486 114.065 114.554 -0.005 0.000 0.550 16 T HA -0.245 4.102 4.350 -0.005 0.000 0.773 16 T C -0.201 174.497 174.700 -0.005 0.000 0.992 16 T CA 1.428 63.525 62.100 -0.005 0.000 4.071 16 T CB -0.051 68.814 68.868 -0.006 0.000 2.300 16 T HN -0.250 7.841 8.240 -0.005 0.146 0.398 17 T N -2.706 111.846 114.554 -0.005 0.000 3.391 17 T HA 0.037 4.385 4.350 -0.004 0.000 0.233 17 T C 0.190 174.887 174.700 -0.004 0.000 0.960 17 T CA 0.808 62.905 62.100 -0.004 0.000 1.342 17 T CB 0.433 69.299 68.868 -0.004 0.000 1.124 17 T HN -0.066 8.171 8.240 -0.005 0.000 0.396 18 T N 0.939 115.490 114.554 -0.005 0.000 2.940 18 T HA 0.243 4.590 4.350 -0.004 0.000 0.288 18 T C -1.364 173.333 174.700 -0.006 0.000 1.045 18 T CA -0.806 61.291 62.100 -0.005 0.000 1.018 18 T CB 2.076 70.942 68.868 -0.004 0.000 1.151 18 T HN -0.511 7.726 8.240 -0.005 0.000 0.529 19 E N 1.515 121.711 120.200 -0.006 0.000 2.601 19 E HA 0.210 4.555 4.350 -0.008 0.000 0.250 19 E C -1.256 175.341 176.600 -0.005 0.000 1.099 19 E CA -0.341 56.055 56.400 -0.007 0.000 0.968 19 E CB 1.735 31.430 29.700 -0.008 0.000 1.290 19 E HN -0.133 8.224 8.360 -0.005 0.000 0.505 20 A N -0.935 121.882 122.820 -0.006 0.000 1.609 20 A HA 0.049 4.370 4.320 0.001 0.000 0.215 20 A C -1.090 176.496 177.584 0.004 0.000 1.796 20 A CA 0.383 52.420 52.037 -0.001 0.000 1.303 20 A CB 1.099 20.096 19.000 -0.004 0.000 1.240 20 A HN 0.059 8.203 8.150 -0.009 0.000 0.429 21 V N -1.580 118.330 119.914 -0.007 0.000 2.052 21 V HA 0.245 4.365 4.120 -0.001 0.000 0.281 21 V C -1.913 174.164 176.094 -0.028 0.000 1.668 21 V CA -0.964 61.325 62.300 -0.018 0.000 1.621 21 V CB -2.170 29.630 31.823 -0.039 0.000 1.488 21 V HN -0.227 7.956 8.190 -0.012 0.000 0.513 22 D N 3.854 124.247 120.400 -0.011 0.000 2.193 22 D HA 0.215 4.835 4.640 -0.033 0.000 0.249 22 D C 0.239 176.522 176.300 -0.029 0.000 1.034 22 D CA -1.222 52.765 54.000 -0.022 0.000 0.902 22 D CB 3.920 44.712 40.800 -0.013 0.000 1.182 22 D HN -0.748 7.565 8.370 0.007 0.061 0.436 23 A N 5.291 128.076 122.820 -0.059 0.000 1.892 23 A HA -0.373 3.871 4.320 -0.125 0.000 0.218 23 A C 1.158 178.673 177.584 -0.116 0.000 1.188 23 A CA 3.585 55.561 52.037 -0.102 0.000 0.631 23 A CB -0.122 18.817 19.000 -0.102 0.000 0.822 23 A HN 0.629 8.747 8.150 -0.054 0.000 0.447 24 A N -2.979 119.794 122.820 -0.078 0.000 1.969 24 A HA -0.301 3.949 4.320 -0.117 0.000 0.218 24 A C 1.811 179.373 177.584 -0.037 0.000 1.169 24 A CA 2.718 54.712 52.037 -0.071 0.000 0.635 24 A CB -1.033 17.946 19.000 -0.036 0.000 0.810 24 A HN -0.125 7.991 8.150 -0.057 0.000 0.445 25 T N 1.297 115.850 114.554 -0.001 0.000 2.746 25 T HA -0.389 3.974 4.350 0.022 0.000 0.267 25 T C 1.876 176.623 174.700 0.078 0.000 1.039 25 T CA 5.077 67.198 62.100 0.035 0.000 1.142 25 T CB -0.195 68.699 68.868 0.043 0.000 0.866 25 T HN -0.632 7.471 8.240 -0.007 0.133 0.444 26 F N 2.465 122.352 119.950 -0.105 0.000 2.084 26 F HA -0.366 4.158 4.527 -0.005 0.000 0.296 26 F C 1.389 177.157 175.800 -0.053 0.000 1.111 26 F CA 3.424 61.369 58.000 -0.091 0.000 1.224 26 F CB -0.015 38.874 39.000 -0.186 0.000 0.991 26 F HN -0.043 8.339 8.300 0.137 0.000 0.471 27 E N -1.302 118.762 120.200 -0.227 0.000 2.058 27 E HA -0.527 3.824 4.350 0.003 0.000 0.194 27 E C 2.421 179.128 176.600 0.179 0.000 0.997 27 E CA 3.405 59.712 56.400 -0.155 0.000 0.801 27 E CB -0.407 29.021 29.700 -0.453 0.000 0.746 27 E HN -0.451 7.766 8.360 -0.238 0.000 0.450 28 K N -0.126 120.313 120.400 0.066 0.000 2.001 28 K HA -0.314 4.072 4.320 0.109 0.000 0.208 28 K C 2.368 179.013 176.600 0.076 0.000 1.048 28 K CA 3.481 59.815 56.287 0.080 0.000 0.932 28 K CB 0.048 32.574 32.500 0.043 0.000 0.715 28 K HN -0.377 7.876 8.250 0.006 0.000 0.437 29 V N -0.275 119.663 119.914 0.040 0.000 2.295 29 V HA -0.469 3.673 4.120 0.036 0.000 0.246 29 V C 2.185 178.318 176.094 0.065 0.000 1.049 29 V CA 4.454 66.770 62.300 0.027 0.000 1.024 29 V CB 0.030 31.848 31.823 -0.008 0.000 0.648 29 V HN 0.127 8.227 8.190 0.027 0.106 0.447 30 V N -0.417 119.503 119.914 0.011 0.000 2.358 30 V HA -0.536 3.737 4.120 0.255 0.000 0.246 30 V C 1.596 177.871 176.094 0.301 0.000 1.047 30 V CA 4.691 67.074 62.300 0.139 0.000 1.035 30 V CB -0.462 31.265 31.823 -0.159 0.000 0.658 30 V HN 0.509 8.535 8.190 -0.083 0.113 0.452 31 K N -0.346 120.200 120.400 0.244 0.000 2.031 31 K HA -0.359 4.038 4.320 0.128 0.000 0.205 31 K C 2.008 178.675 176.600 0.112 0.000 1.049 31 K CA 3.434 59.824 56.287 0.172 0.000 0.939 31 K CB -0.201 32.419 32.500 0.201 0.000 0.717 31 K HN -0.093 8.201 8.250 0.254 0.110 0.438 32 Q N -0.799 119.065 119.800 0.106 0.000 2.084 32 Q HA -0.272 4.097 4.340 0.048 0.000 0.202 32 Q C 2.258 178.295 176.000 0.062 0.000 0.978 32 Q CA 3.181 59.026 55.803 0.070 0.000 0.844 32 Q CB -0.254 28.522 28.738 0.064 0.000 0.898 32 Q HN 0.154 8.384 8.270 0.122 0.113 0.426 33 F N 0.629 120.521 119.950 -0.097 0.000 2.102 33 F HA -0.191 4.226 4.527 -0.183 0.000 0.298 33 F C 1.147 176.783 175.800 -0.273 0.000 1.105 33 F CA 2.191 60.053 58.000 -0.231 0.000 1.239 33 F CB -0.115 38.660 39.000 -0.374 0.000 0.991 33 F HN -0.047 8.255 8.300 0.194 0.114 0.474 34 F N -2.422 117.229 119.950 -0.498 0.000 2.293 34 F HA -0.160 3.816 4.527 -0.917 0.000 0.297 34 F C 2.077 177.690 175.800 -0.311 0.000 1.089 34 F CA 3.274 60.924 58.000 -0.583 0.000 1.377 34 F CB -0.166 38.589 39.000 -0.407 0.000 1.051 34 F HN -0.420 7.808 8.300 -0.121 0.000 0.511 35 N N 1.238 119.919 118.700 -0.032 0.000 2.192 35 N HA -0.311 4.592 4.740 -0.030 -0.181 0.188 35 N C 2.162 177.639 175.510 -0.054 0.000 1.013 35 N CA 2.796 55.826 53.050 -0.032 0.000 0.863 35 N CB -0.142 38.338 38.487 -0.012 0.000 0.990 35 N HN 0.192 8.465 8.380 -0.008 0.103 0.430 36 D N -0.506 119.844 120.400 -0.084 0.000 2.311 36 D HA -0.164 4.448 4.640 -0.046 0.000 0.212 36 D C 0.741 176.996 176.300 -0.076 0.000 0.972 36 D CA 2.511 56.467 54.000 -0.075 0.000 0.887 36 D CB -0.575 40.176 40.800 -0.081 0.000 0.915 36 D HN -0.206 8.071 8.370 -0.111 0.026 0.497 37 N N -3.523 115.123 118.700 -0.090 0.000 2.184 37 N HA 0.051 4.759 4.740 -0.053 0.000 0.206 37 N C 0.203 175.687 175.510 -0.044 0.000 1.151 37 N CA -0.348 52.664 53.050 -0.063 0.000 0.878 37 N CB 0.671 39.120 38.487 -0.065 0.000 1.014 37 N HN -0.151 7.970 8.380 -0.105 0.196 0.512 38 G N 0.112 108.885 108.800 -0.045 0.000 2.427 38 G HA2 -0.325 3.611 3.960 -0.040 0.000 0.193 38 G HA3 -0.325 3.611 3.960 -0.040 0.000 0.193 38 G C -1.730 173.137 174.900 -0.056 0.000 1.086 38 G CA -0.091 44.983 45.100 -0.043 0.000 0.818 38 G HN -0.212 7.915 8.290 -0.049 0.134 0.490 39 V N 0.279 120.157 119.914 -0.061 0.000 2.604 39 V HA 0.203 4.261 4.120 -0.102 0.000 0.305 39 V C -1.452 174.587 176.094 -0.091 0.000 1.043 39 V CA -0.908 61.336 62.300 -0.093 0.000 0.888 39 V CB 1.985 33.733 31.823 -0.125 0.000 0.995 39 V HN -0.558 7.603 8.190 -0.049 0.000 0.429 40 D N 3.935 124.268 120.400 -0.112 0.000 2.825 40 D HA 0.249 4.830 4.640 -0.098 0.000 0.327 40 D C -0.469 175.749 176.300 -0.136 0.000 1.277 40 D CA -0.643 53.295 54.000 -0.103 0.000 0.950 40 D CB 2.927 43.687 40.800 -0.067 0.000 1.438 40 D HN 0.190 8.486 8.370 -0.123 0.000 0.526 41 G N -0.259 108.474 108.800 -0.112 0.000 2.295 41 G HA2 -0.124 3.788 3.960 -0.081 0.000 0.195 41 G HA3 -0.124 3.746 3.960 -0.150 0.000 0.195 41 G C -2.105 172.724 174.900 -0.119 0.000 1.269 41 G CA -0.392 44.637 45.100 -0.117 0.000 1.170 41 G HN 0.100 8.341 8.290 -0.082 0.000 0.511 42 E N -0.901 119.213 120.200 -0.144 0.000 2.390 42 E HA 0.232 4.540 4.350 -0.069 0.000 0.277 42 E C -0.754 175.763 176.600 -0.138 0.000 0.939 42 E CA -1.024 55.322 56.400 -0.089 0.000 0.769 42 E CB 2.944 32.650 29.700 0.009 0.000 1.251 42 E HN -0.027 8.239 8.360 -0.156 0.000 0.450 43 W N 2.187 123.461 121.300 -0.042 0.000 2.446 43 W HA 0.004 4.628 4.660 -0.059 0.000 0.316 43 W C 0.380 176.832 176.519 -0.111 0.000 1.376 43 W CA 0.137 57.436 57.345 -0.076 0.000 1.300 43 W CB 0.219 29.624 29.460 -0.093 0.000 1.351 43 W HN 0.180 8.520 8.180 0.267 0.000 0.530 44 T N 1.783 116.390 114.554 0.088 0.000 2.859 44 T HA 0.050 4.449 4.350 0.081 0.000 0.281 44 T C -0.597 174.132 174.700 0.049 0.000 1.005 44 T CA -0.786 61.353 62.100 0.065 0.000 1.025 44 T CB 1.596 70.500 68.868 0.059 0.000 0.977 44 T HN 0.093 8.367 8.240 0.056 0.000 0.458 45 Y N 2.861 123.231 120.300 0.116 0.000 2.411 45 Y HA -0.121 4.500 4.550 0.118 0.000 0.333 45 Y C 0.574 176.521 175.900 0.078 0.000 1.186 45 Y CA 0.696 58.855 58.100 0.098 0.000 1.381 45 Y CB 0.645 39.147 38.460 0.070 0.000 1.273 45 Y HN 0.103 8.557 8.280 0.290 0.000 0.546 46 D N 2.643 123.182 120.400 0.233 0.000 2.360 46 D HA -0.041 4.671 4.640 0.120 0.000 0.242 46 D C -0.296 176.081 176.300 0.129 0.000 1.184 46 D CA -0.264 53.824 54.000 0.148 0.000 0.930 46 D CB 0.735 41.608 40.800 0.122 0.000 1.161 46 D HN -0.176 8.348 8.370 0.257 0.000 0.447 47 D N 0.676 121.128 120.400 0.087 0.000 2.425 47 D HA -0.109 4.570 4.640 0.066 0.000 0.247 47 D C 0.113 176.447 176.300 0.056 0.000 1.147 47 D CA 0.340 54.379 54.000 0.064 0.000 0.879 47 D CB 0.501 41.329 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 3.186 126.033 122.820 0.044 0.000 2.565 48 A HA -0.142 4.200 4.320 0.037 0.000 0.237 48 A C -0.406 177.197 177.584 0.031 0.000 1.053 48 A CA 0.473 52.529 52.037 0.033 0.000 0.755 48 A CB 0.295 19.305 19.000 0.018 0.000 0.980 48 A HN 0.096 8.271 8.150 0.041 0.000 0.506 49 T N 2.431 117.004 114.554 0.031 0.000 2.903 49 T HA 0.161 4.529 4.350 0.030 0.000 0.299 49 T C -0.811 173.908 174.700 0.031 0.000 1.093 49 T CA -0.311 61.808 62.100 0.031 0.000 1.002 49 T CB 1.707 70.595 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 3.605 124.027 120.400 0.036 0.000 2.270 50 K HA 0.308 4.648 4.320 0.034 0.000 0.255 50 K C -0.635 176.000 176.600 0.058 0.000 0.936 50 K CA -0.555 55.757 56.287 0.043 0.000 0.809 50 K CB 1.339 33.868 32.500 0.048 0.000 1.131 50 K HN 0.165 8.436 8.250 0.036 0.000 0.427 51 T N 3.396 117.985 114.554 0.060 0.000 2.848 51 T HA 0.178 4.587 4.350 0.098 0.000 0.285 51 T C -0.602 174.162 174.700 0.106 0.000 0.995 51 T CA -0.536 61.612 62.100 0.080 0.000 0.970 51 T CB 1.389 70.285 68.868 0.048 0.000 0.976 51 T HN 0.231 8.497 8.240 0.042 0.000 0.441 52 F N 7.383 127.334 119.950 0.002 0.000 2.445 52 F HA 0.103 4.631 4.527 0.001 0.000 0.359 52 F C -0.471 175.330 175.800 0.001 0.000 1.101 52 F CA -0.268 57.733 58.000 0.001 0.000 1.177 52 F CB 0.740 39.741 39.000 0.001 0.000 1.110 52 F HN 0.317 8.776 8.300 0.265 0.000 0.522 53 T N 8.294 122.546 114.554 -0.503 0.000 2.744 53 T HA 0.186 4.448 4.350 -0.147 0.000 0.291 53 T C -0.249 174.176 174.700 -0.459 0.000 0.957 53 T CA -0.484 61.415 62.100 -0.336 0.000 1.002 53 T CB 0.904 69.629 68.868 -0.239 0.000 0.919 53 T HN 0.156 7.975 8.240 -0.702 0.000 0.468 54 V N 6.456 126.275 119.914 -0.158 0.000 3.096 54 V HA -0.087 4.025 4.120 -0.014 0.000 0.306 54 V C -0.039 176.007 176.094 -0.081 0.000 1.088 54 V CA 0.949 63.217 62.300 -0.052 0.000 1.129 54 V CB 0.719 32.575 31.823 0.055 0.000 1.014 54 V HN 0.368 8.520 8.190 -0.062 0.000 0.486 55 T N 2.430 116.963 114.554 -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 -0.033 0.000 1.057 55 T CB 0.615 69.446 68.868 -0.061 0.000 1.109 55 T HN 0.110 8.359 8.240 0.016 0.000 0.341 56 E N 0.000 120.211 120.200 0.018 0.000 0.000 56 E HA 0.000 4.372 4.350 0.036 0.000 0.000 56 E CA 0.000 56.416 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 8.373 8.360 0.021 0.000 0.000