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_A 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 -0.104 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 32.525 32.600 -0.125 0.000 1.302 2 Q N 2.798 122.505 119.800 -0.155 0.000 2.296 2 Q HA 0.216 4.565 4.340 0.014 0.000 0.257 2 Q C -1.143 174.752 176.000 -0.175 0.000 0.942 2 Q CA -0.413 55.341 55.803 -0.081 0.000 0.939 2 Q CB 0.835 29.547 28.738 -0.043 0.000 1.198 2 Q HN 0.155 8.325 8.270 -0.166 0.000 0.429 3 Y N 3.811 124.156 120.300 0.075 0.000 2.341 3 Y HA 0.112 4.708 4.550 0.076 0.000 0.337 3 Y C -0.335 175.624 175.900 0.098 0.000 1.014 3 Y CA -0.151 58.006 58.100 0.096 0.000 1.111 3 Y CB 1.143 39.686 38.460 0.139 0.000 1.194 3 Y HN 0.310 8.742 8.280 0.253 0.000 0.462 4 K N 4.802 125.327 120.400 0.208 0.000 2.235 4 K HA 0.307 4.697 4.320 0.116 0.000 0.266 4 K C -1.152 175.505 176.600 0.094 0.000 0.980 4 K CA -0.469 55.891 56.287 0.121 0.000 0.849 4 K CB 0.811 33.349 32.500 0.064 0.000 1.098 4 K HN 0.341 8.707 8.250 0.195 0.000 0.445 5 V N 2.987 122.907 119.914 0.010 0.000 2.612 5 V HA 0.177 4.274 4.120 -0.040 0.000 0.301 5 V C -0.783 175.189 176.094 -0.203 0.000 1.059 5 V CA -1.107 61.134 62.300 -0.097 0.000 0.886 5 V CB 2.091 33.814 31.823 -0.167 0.000 1.007 5 V HN 0.375 8.566 8.190 0.001 0.000 0.426 6 I N 5.824 126.308 120.570 -0.144 0.000 2.312 6 I HA 0.140 4.220 4.170 -0.150 0.000 0.291 6 I C -0.606 175.406 176.117 -0.174 0.000 1.031 6 I CA -0.395 60.820 61.300 -0.141 0.000 1.293 6 I CB 0.095 38.050 38.000 -0.075 0.000 1.403 6 I HN 0.059 8.212 8.210 -0.095 0.000 0.484 7 L N 9.835 130.927 121.223 -0.217 0.000 2.342 7 L HA 0.201 4.454 4.340 -0.145 0.000 0.276 7 L C -1.993 174.805 176.870 -0.121 0.000 0.997 7 L CA -0.283 54.444 54.840 -0.189 0.000 0.838 7 L CB 1.369 43.258 42.059 -0.284 0.000 1.224 7 L HN 0.265 8.358 8.230 -0.228 0.000 0.416 8 N N 2.533 121.186 118.700 -0.079 0.000 2.747 8 N HA 0.059 4.767 4.740 -0.054 0.000 0.262 8 N C -0.259 175.227 175.510 -0.039 0.000 1.261 8 N CA 0.470 53.487 53.050 -0.054 0.000 0.809 8 N CB 2.140 40.599 38.487 -0.046 0.000 1.450 8 N HN 0.275 8.611 8.380 -0.073 0.000 0.560 9 G N 3.568 112.349 108.800 -0.032 0.000 2.819 9 G HA2 -0.228 3.718 3.960 -0.023 0.000 0.272 9 G HA3 -0.228 3.876 3.960 -0.020 -0.156 0.272 9 G C -1.080 173.808 174.900 -0.019 0.000 0.701 9 G CA 0.253 45.339 45.100 -0.023 0.000 2.095 9 G HN 0.031 8.300 8.290 -0.035 0.000 0.577 10 K N 1.993 122.381 120.400 -0.020 0.000 2.202 10 K HA -0.060 4.251 4.320 -0.015 0.000 0.264 10 K C -0.370 176.222 176.600 -0.013 0.000 1.010 10 K CA 0.105 56.382 56.287 -0.016 0.000 0.940 10 K CB 0.990 33.480 32.500 -0.017 0.000 0.983 10 K HN 0.140 8.316 8.250 -0.023 0.059 0.475 11 T N 1.449 115.997 114.554 -0.011 0.000 2.952 11 T HA 0.194 4.538 4.350 -0.010 0.000 0.305 11 T C -0.991 173.704 174.700 -0.009 0.000 1.064 11 T CA -0.030 62.065 62.100 -0.009 0.000 1.008 11 T CB 0.117 68.980 68.868 -0.008 0.000 1.078 11 T HN 0.222 8.455 8.240 -0.011 0.000 0.459 12 L N 2.297 123.516 121.223 -0.008 0.000 2.613 12 L HA 0.542 4.878 4.340 -0.007 0.000 0.275 12 L C -0.630 176.236 176.870 -0.006 0.000 1.453 12 L CA 0.332 55.168 54.840 -0.007 0.000 0.725 12 L CB -0.121 41.933 42.059 -0.008 0.000 1.013 12 L HN 0.252 8.477 8.230 -0.008 0.000 0.520 13 K N 0.920 121.316 120.400 -0.006 0.000 2.941 13 K HA 0.353 4.670 4.320 -0.005 0.000 0.249 13 K C 0.105 176.702 176.600 -0.005 0.000 2.165 13 K CA 0.367 56.651 56.287 -0.005 0.000 1.282 13 K CB 1.870 34.367 32.500 -0.005 0.000 2.449 13 K HN 0.147 8.393 8.250 -0.006 0.000 0.426 14 G N 0.082 108.879 108.800 -0.005 0.000 3.914 14 G HA2 -0.086 3.872 3.960 -0.004 0.000 0.187 14 G HA3 -0.086 3.872 3.960 -0.004 0.000 0.187 14 G C -1.391 173.507 174.900 -0.004 0.000 0.927 14 G CA 0.537 45.634 45.100 -0.004 0.000 0.893 14 G HN 0.222 8.509 8.290 -0.005 0.000 0.354 15 E N 2.900 123.098 120.200 -0.004 0.000 1.998 15 E HA 0.226 4.574 4.350 -0.004 0.000 0.257 15 E C -0.414 176.184 176.600 -0.005 0.000 1.038 15 E CA -0.619 55.779 56.400 -0.004 0.000 0.869 15 E CB -0.188 29.509 29.700 -0.004 0.000 1.135 15 E HN 0.093 8.450 8.360 -0.005 0.000 0.430 16 T N 3.764 118.315 114.554 -0.005 0.000 2.812 16 T HA -0.235 4.111 4.350 -0.006 0.000 0.264 16 T C 0.897 175.594 174.700 -0.005 0.000 1.042 16 T CA 2.118 64.214 62.100 -0.006 0.000 1.140 16 T CB 0.389 69.254 68.868 -0.006 0.000 0.870 16 T HN 0.215 8.452 8.240 -0.005 0.000 0.445 17 T N -0.471 114.080 114.554 -0.005 0.000 13.132 17 T HA -0.406 3.941 4.350 -0.004 0.000 0.419 17 T C -0.024 174.673 174.700 -0.005 0.000 1.442 17 T CA 2.016 64.113 62.100 -0.004 0.000 2.366 17 T CB -1.048 67.817 68.868 -0.005 0.000 2.813 17 T HN 0.201 8.438 8.240 -0.004 0.000 0.650 18 T N 0.366 114.917 114.554 -0.005 0.000 2.665 18 T HA 0.222 4.570 4.350 -0.005 0.000 0.303 18 T C -2.237 172.459 174.700 -0.006 0.000 1.334 18 T CA -1.052 61.044 62.100 -0.005 0.000 1.011 18 T CB 2.290 71.154 68.868 -0.005 0.000 1.573 18 T HN 0.070 8.254 8.240 -0.006 0.052 0.492 19 E N -1.216 118.980 120.200 -0.006 0.000 2.437 19 E HA 0.182 4.527 4.350 -0.009 0.000 0.253 19 E C -1.179 175.417 176.600 -0.006 0.000 0.905 19 E CA -0.964 55.431 56.400 -0.008 0.000 0.871 19 E CB 1.974 31.669 29.700 -0.009 0.000 1.649 19 E HN 0.015 8.372 8.360 -0.005 0.000 0.422 20 A N -1.078 121.738 122.820 -0.006 0.000 1.428 20 A HA 0.022 4.342 4.320 0.000 0.000 0.209 20 A C -1.413 176.173 177.584 0.002 0.000 1.887 20 A CA 0.406 52.441 52.037 -0.002 0.000 1.545 20 A CB 0.915 19.912 19.000 -0.004 0.000 1.456 20 A HN 0.044 8.189 8.150 -0.009 0.000 0.330 21 V N -1.198 118.711 119.914 -0.008 0.000 1.984 21 V HA 0.139 4.258 4.120 -0.002 0.000 0.272 21 V C -1.906 174.171 176.094 -0.029 0.000 1.706 21 V CA -0.508 61.781 62.300 -0.019 0.000 1.644 21 V CB -2.244 29.555 31.823 -0.039 0.000 1.509 21 V HN -0.188 7.994 8.190 -0.013 0.000 0.511 22 D N 2.886 123.279 120.400 -0.012 0.000 2.193 22 D HA 0.183 4.803 4.640 -0.033 0.000 0.249 22 D C 0.309 176.592 176.300 -0.030 0.000 1.034 22 D CA -1.093 52.894 54.000 -0.022 0.000 0.902 22 D CB 3.672 44.464 40.800 -0.013 0.000 1.182 22 D HN -0.553 7.751 8.370 0.006 0.070 0.436 23 A N 5.287 128.072 122.820 -0.059 0.000 1.892 23 A HA -0.369 3.876 4.320 -0.125 0.000 0.218 23 A C 1.156 178.671 177.584 -0.115 0.000 1.188 23 A CA 3.578 55.554 52.037 -0.102 0.000 0.631 23 A CB -0.121 18.817 19.000 -0.103 0.000 0.822 23 A HN 0.632 8.749 8.150 -0.054 0.000 0.447 24 A N -3.429 119.344 122.820 -0.078 0.000 1.969 24 A HA -0.192 4.059 4.320 -0.115 0.000 0.218 24 A C 1.523 179.086 177.584 -0.036 0.000 1.169 24 A CA 3.146 55.141 52.037 -0.070 0.000 0.635 24 A CB -1.137 17.842 19.000 -0.035 0.000 0.810 24 A HN 0.137 8.253 8.150 -0.056 0.000 0.445 25 T N 1.681 116.234 114.554 -0.001 0.000 2.746 25 T HA -0.286 4.077 4.350 0.022 0.000 0.267 25 T C 1.859 176.606 174.700 0.078 0.000 1.039 25 T CA 4.515 66.635 62.100 0.034 0.000 1.142 25 T CB -0.330 68.563 68.868 0.042 0.000 0.866 25 T HN -0.283 7.822 8.240 -0.007 0.131 0.444 26 F N 2.497 122.384 119.950 -0.105 0.000 2.084 26 F HA -0.370 4.153 4.527 -0.006 0.000 0.296 26 F C 1.373 177.143 175.800 -0.050 0.000 1.111 26 F CA 3.420 61.366 58.000 -0.090 0.000 1.224 26 F CB -0.021 38.867 39.000 -0.186 0.000 0.991 26 F HN -0.013 8.369 8.300 0.137 0.000 0.471 27 E N -1.310 118.756 120.200 -0.223 0.000 2.070 27 E HA -0.530 3.828 4.350 0.014 0.000 0.197 27 E C 2.419 179.129 176.600 0.183 0.000 1.004 27 E CA 3.411 59.722 56.400 -0.149 0.000 0.805 27 E CB -0.408 29.021 29.700 -0.452 0.000 0.744 27 E HN -0.450 7.769 8.360 -0.235 0.000 0.451 28 K N -0.129 120.312 120.400 0.068 0.000 2.001 28 K HA -0.316 4.070 4.320 0.111 0.000 0.208 28 K C 2.366 179.011 176.600 0.075 0.000 1.048 28 K CA 3.488 59.823 56.287 0.080 0.000 0.932 28 K CB 0.044 32.570 32.500 0.043 0.000 0.715 28 K HN -0.377 7.877 8.250 0.007 0.000 0.437 29 V N -0.305 119.632 119.914 0.038 0.000 2.295 29 V HA -0.467 3.672 4.120 0.033 0.000 0.246 29 V C 2.220 178.348 176.094 0.058 0.000 1.049 29 V CA 4.430 66.744 62.300 0.024 0.000 1.024 29 V CB 0.032 31.848 31.823 -0.012 0.000 0.648 29 V HN 0.114 8.320 8.190 0.026 0.000 0.447 30 V N -0.405 119.512 119.914 0.006 0.000 2.358 30 V HA -0.535 3.725 4.120 0.234 0.000 0.246 30 V C 1.573 177.846 176.094 0.298 0.000 1.047 30 V CA 4.703 67.082 62.300 0.132 0.000 1.035 30 V CB -0.446 31.282 31.823 -0.158 0.000 0.658 30 V HN 0.507 8.534 8.190 -0.084 0.113 0.452 31 K N -0.298 120.247 120.400 0.243 0.000 2.031 31 K HA -0.364 4.035 4.320 0.131 0.000 0.205 31 K C 1.991 178.657 176.600 0.111 0.000 1.049 31 K CA 3.463 59.853 56.287 0.172 0.000 0.939 31 K CB -0.203 32.416 32.500 0.199 0.000 0.717 31 K HN -0.077 8.215 8.250 0.254 0.110 0.438 32 Q N -0.844 119.019 119.800 0.104 0.000 2.084 32 Q HA -0.274 4.094 4.340 0.047 0.000 0.202 32 Q C 2.280 178.315 176.000 0.059 0.000 0.978 32 Q CA 3.190 59.034 55.803 0.067 0.000 0.844 32 Q CB -0.259 28.516 28.738 0.062 0.000 0.898 32 Q HN 0.160 8.388 8.270 0.119 0.113 0.426 33 F N 0.549 120.437 119.950 -0.103 0.000 2.102 33 F HA -0.183 4.231 4.527 -0.188 0.000 0.298 33 F C 1.082 176.714 175.800 -0.280 0.000 1.105 33 F CA 2.177 60.032 58.000 -0.240 0.000 1.239 33 F CB -0.100 38.665 39.000 -0.392 0.000 0.991 33 F HN -0.100 8.198 8.300 0.186 0.113 0.474 34 F N -2.453 117.204 119.950 -0.489 0.000 2.367 34 F HA -0.146 3.830 4.527 -0.919 0.000 0.298 34 F C 2.075 177.689 175.800 -0.311 0.000 1.094 34 F CA 3.245 60.898 58.000 -0.579 0.000 1.409 34 F CB -0.146 38.611 39.000 -0.404 0.000 1.064 34 F HN -0.390 7.837 8.300 -0.121 0.000 0.528 35 N N 1.202 119.883 118.700 -0.031 0.000 2.205 35 N HA -0.300 4.601 4.740 -0.030 -0.180 0.186 35 N C 2.149 177.627 175.510 -0.054 0.000 1.015 35 N CA 2.757 55.787 53.050 -0.032 0.000 0.862 35 N CB -0.145 38.334 38.487 -0.012 0.000 0.986 35 N HN 0.240 8.511 8.380 -0.007 0.104 0.429 36 D N -0.437 119.912 120.400 -0.085 0.000 2.311 36 D HA -0.156 4.457 4.640 -0.046 0.000 0.212 36 D C 0.717 176.972 176.300 -0.076 0.000 0.972 36 D CA 2.502 56.456 54.000 -0.075 0.000 0.887 36 D CB -0.552 40.199 40.800 -0.082 0.000 0.915 36 D HN -0.199 8.073 8.370 -0.113 0.030 0.497 37 N N -3.544 115.102 118.700 -0.090 0.000 2.184 37 N HA 0.055 4.763 4.740 -0.053 0.000 0.206 37 N C 0.137 175.620 175.510 -0.045 0.000 1.151 37 N CA -0.344 52.668 53.050 -0.063 0.000 0.878 37 N CB 0.700 39.148 38.487 -0.065 0.000 1.014 37 N HN -0.164 7.957 8.380 -0.106 0.196 0.512 38 G N 0.135 108.907 108.800 -0.046 0.000 2.580 38 G HA2 -0.323 3.613 3.960 -0.040 0.000 0.204 38 G HA3 -0.323 3.613 3.960 -0.041 0.000 0.204 38 G C -1.780 173.086 174.900 -0.057 0.000 1.107 38 G CA -0.079 44.994 45.100 -0.044 0.000 0.881 38 G HN -0.277 7.850 8.290 -0.049 0.134 0.497 39 V N 0.107 119.984 119.914 -0.062 0.000 2.656 39 V HA 0.199 4.257 4.120 -0.104 0.000 0.307 39 V C -1.507 174.533 176.094 -0.091 0.000 1.051 39 V CA -0.935 61.309 62.300 -0.094 0.000 0.893 39 V CB 2.188 33.936 31.823 -0.124 0.000 0.999 39 V HN -0.522 7.638 8.190 -0.050 0.000 0.426 40 D N 3.817 124.150 120.400 -0.112 0.000 2.825 40 D HA 0.246 4.829 4.640 -0.096 0.000 0.327 40 D C -0.460 175.759 176.300 -0.135 0.000 1.277 40 D CA -0.622 53.317 54.000 -0.102 0.000 0.950 40 D CB 2.898 43.658 40.800 -0.067 0.000 1.438 40 D HN 0.177 8.473 8.370 -0.124 0.000 0.526 41 G N -0.246 108.488 108.800 -0.111 0.000 2.341 41 G HA2 -0.132 3.780 3.960 -0.080 0.000 0.196 41 G HA3 -0.132 3.739 3.960 -0.148 0.000 0.196 41 G C -2.086 172.743 174.900 -0.119 0.000 1.231 41 G CA -0.388 44.643 45.100 -0.116 0.000 1.155 41 G HN 0.102 8.343 8.290 -0.081 0.000 0.529 42 E N -0.896 119.218 120.200 -0.143 0.000 2.413 42 E HA 0.232 4.540 4.350 -0.071 0.000 0.277 42 E C -0.749 175.768 176.600 -0.139 0.000 0.958 42 E CA -1.028 55.318 56.400 -0.089 0.000 0.779 42 E CB 2.966 32.671 29.700 0.009 0.000 1.278 42 E HN -0.026 8.240 8.360 -0.155 0.000 0.456 43 W N 2.157 123.432 121.300 -0.041 0.000 2.529 43 W HA 0.009 4.634 4.660 -0.058 0.000 0.319 43 W C 0.374 176.826 176.519 -0.111 0.000 1.362 43 W CA 0.107 57.407 57.345 -0.075 0.000 1.348 43 W CB 0.200 29.605 29.460 -0.091 0.000 1.403 43 W HN 0.184 8.522 8.180 0.264 0.000 0.519 44 T N 1.854 116.462 114.554 0.089 0.000 2.859 44 T HA 0.050 4.448 4.350 0.081 0.000 0.281 44 T C -0.579 174.149 174.700 0.047 0.000 1.005 44 T CA -0.777 61.362 62.100 0.065 0.000 1.025 44 T CB 1.578 70.481 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 2.788 123.158 120.300 0.116 0.000 2.411 45 Y HA -0.120 4.502 4.550 0.119 0.000 0.333 45 Y C 0.573 176.521 175.900 0.078 0.000 1.186 45 Y CA 0.673 58.831 58.100 0.098 0.000 1.381 45 Y CB 0.654 39.157 38.460 0.070 0.000 1.273 45 Y HN 0.101 8.554 8.280 0.288 0.000 0.546 46 D N 2.712 123.252 120.400 0.233 0.000 2.360 46 D HA -0.042 4.670 4.640 0.120 0.000 0.242 46 D C -0.291 176.086 176.300 0.129 0.000 1.184 46 D CA -0.255 53.834 54.000 0.148 0.000 0.930 46 D CB 0.729 41.602 40.800 0.123 0.000 1.161 46 D HN -0.170 8.353 8.370 0.256 0.000 0.447 47 D N 0.645 121.098 120.400 0.087 0.000 2.425 47 D HA -0.108 4.572 4.640 0.066 0.000 0.247 47 D C 0.117 176.451 176.300 0.057 0.000 1.147 47 D CA 0.337 54.376 54.000 0.065 0.000 0.879 47 D CB 0.511 41.339 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 3.128 125.975 122.820 0.045 0.000 2.561 48 A HA -0.140 4.203 4.320 0.038 0.000 0.234 48 A C -0.410 177.193 177.584 0.032 0.000 1.055 48 A CA 0.471 52.528 52.037 0.033 0.000 0.756 48 A CB 0.298 19.309 19.000 0.018 0.000 0.986 48 A HN 0.095 8.270 8.150 0.041 0.000 0.505 49 T N 2.386 116.959 114.554 0.032 0.000 2.903 49 T HA 0.160 4.528 4.350 0.030 0.000 0.299 49 T C -0.817 173.902 174.700 0.031 0.000 1.093 49 T CA -0.307 61.812 62.100 0.032 0.000 1.002 49 T CB 1.707 70.596 68.868 0.034 0.000 1.127 49 T HN -0.361 7.897 8.240 0.031 0.000 0.488 50 K N 3.614 124.036 120.400 0.036 0.000 2.270 50 K HA 0.308 4.648 4.320 0.034 0.000 0.255 50 K C -0.640 175.995 176.600 0.058 0.000 0.936 50 K CA -0.550 55.763 56.287 0.043 0.000 0.809 50 K CB 1.342 33.871 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 3.409 117.999 114.554 0.060 0.000 2.848 51 T HA 0.178 4.587 4.350 0.098 0.000 0.285 51 T C -0.595 174.169 174.700 0.107 0.000 0.995 51 T CA -0.539 61.609 62.100 0.080 0.000 0.970 51 T CB 1.386 70.282 68.868 0.048 0.000 0.976 51 T HN 0.231 8.496 8.240 0.042 0.000 0.441 52 F N 7.362 127.313 119.950 0.002 0.000 2.445 52 F HA 0.107 4.634 4.527 0.001 0.000 0.359 52 F C -0.479 175.322 175.800 0.001 0.000 1.101 52 F CA -0.286 57.715 58.000 0.002 0.000 1.177 52 F CB 0.745 39.746 39.000 0.001 0.000 1.110 52 F HN 0.316 8.774 8.300 0.264 0.000 0.522 53 T N 8.320 122.572 114.554 -0.503 0.000 2.744 53 T HA 0.185 4.446 4.350 -0.148 0.000 0.291 53 T C -0.242 174.181 174.700 -0.462 0.000 0.957 53 T CA -0.484 61.414 62.100 -0.337 0.000 1.002 53 T CB 0.884 69.608 68.868 -0.239 0.000 0.919 53 T HN 0.157 7.978 8.240 -0.699 0.000 0.468 54 V N 6.483 126.301 119.914 -0.160 0.000 3.096 54 V HA -0.091 4.021 4.120 -0.014 0.000 0.306 54 V C -0.031 176.014 176.094 -0.082 0.000 1.088 54 V CA 0.960 63.229 62.300 -0.053 0.000 1.129 54 V CB 0.715 32.571 31.823 0.055 0.000 1.014 54 V HN 0.370 8.522 8.190 -0.063 0.000 0.486 55 T N 2.486 117.019 114.554 -0.035 0.000 3.606 55 T HA 0.085 4.412 4.350 -0.037 0.000 0.215 55 T C -1.423 173.277 174.700 0.000 0.000 0.899 55 T CA -0.437 61.642 62.100 -0.034 0.000 1.057 55 T CB 0.617 69.448 68.868 -0.062 0.000 1.109 55 T HN 0.111 8.361 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 56.416 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