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_C 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 4.416 4.480 -0.106 0.000 0.227 1 M C 0.000 176.239 176.300 -0.102 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.988 1 M CB 0.000 32.529 32.600 -0.119 0.000 1.302 2 Q N 2.841 122.547 119.800 -0.157 0.000 2.296 2 Q HA 0.216 4.564 4.340 0.013 0.000 0.257 2 Q C -1.141 174.752 176.000 -0.177 0.000 0.942 2 Q CA -0.410 55.344 55.803 -0.082 0.000 0.939 2 Q CB 0.847 29.559 28.738 -0.044 0.000 1.198 2 Q HN 0.156 8.325 8.270 -0.167 0.000 0.429 3 Y N 3.744 124.088 120.300 0.073 0.000 2.341 3 Y HA 0.114 4.709 4.550 0.075 0.000 0.337 3 Y C -0.348 175.610 175.900 0.096 0.000 1.014 3 Y CA -0.157 58.000 58.100 0.094 0.000 1.111 3 Y CB 1.168 39.710 38.460 0.137 0.000 1.194 3 Y HN 0.308 8.738 8.280 0.251 0.000 0.462 4 K N 4.807 125.332 120.400 0.208 0.000 2.265 4 K HA 0.307 4.696 4.320 0.114 0.000 0.267 4 K C -1.154 175.501 176.600 0.093 0.000 0.994 4 K CA -0.468 55.890 56.287 0.120 0.000 0.860 4 K CB 0.810 33.348 32.500 0.063 0.000 1.099 4 K HN 0.340 8.707 8.250 0.195 0.000 0.448 5 V N 2.973 122.892 119.914 0.008 0.000 2.612 5 V HA 0.177 4.274 4.120 -0.039 0.000 0.301 5 V C -0.782 175.191 176.094 -0.202 0.000 1.059 5 V CA -1.111 61.130 62.300 -0.097 0.000 0.886 5 V CB 2.100 33.824 31.823 -0.166 0.000 1.007 5 V HN 0.374 8.563 8.190 -0.001 0.000 0.426 6 I N 5.815 126.300 120.570 -0.143 0.000 2.312 6 I HA 0.143 4.222 4.170 -0.151 0.000 0.291 6 I C -0.604 175.409 176.117 -0.173 0.000 1.031 6 I CA -0.391 60.825 61.300 -0.140 0.000 1.293 6 I CB 0.098 38.053 38.000 -0.075 0.000 1.403 6 I HN 0.060 8.214 8.210 -0.094 0.000 0.484 7 L N 9.824 130.917 121.223 -0.216 0.000 2.342 7 L HA 0.205 4.460 4.340 -0.142 0.000 0.276 7 L C -2.052 174.746 176.870 -0.120 0.000 0.997 7 L CA -0.288 54.441 54.840 -0.186 0.000 0.838 7 L CB 1.396 43.287 42.059 -0.280 0.000 1.224 7 L HN 0.262 8.356 8.230 -0.227 0.000 0.416 8 N N 2.743 121.396 118.700 -0.078 0.000 2.699 8 N HA 0.080 4.788 4.740 -0.054 0.000 0.271 8 N C -0.306 175.181 175.510 -0.038 0.000 1.216 8 N CA 0.390 53.408 53.050 -0.054 0.000 0.844 8 N CB 2.172 40.631 38.487 -0.046 0.000 1.462 8 N HN 0.252 8.589 8.380 -0.072 0.000 0.555 9 G N 3.297 112.079 108.800 -0.031 0.000 2.819 9 G HA2 -0.239 3.707 3.960 -0.022 0.000 0.272 9 G HA3 -0.239 3.901 3.960 -0.019 -0.192 0.272 9 G C -0.312 174.577 174.900 -0.019 0.000 0.701 9 G CA 0.556 45.643 45.100 -0.023 0.000 2.095 9 G HN 0.412 8.682 8.290 -0.033 0.000 0.577 10 K N 3.517 123.906 120.400 -0.019 0.000 2.349 10 K HA -0.029 4.282 4.320 -0.015 0.000 0.289 10 K C 0.012 176.605 176.600 -0.013 0.000 1.064 10 K CA 0.293 56.570 56.287 -0.016 0.000 0.947 10 K CB 0.139 32.629 32.500 -0.017 0.000 1.007 10 K HN 0.121 8.311 8.250 -0.023 0.046 0.478 11 T N 3.709 118.257 114.554 -0.011 0.000 3.296 11 T HA 0.285 4.630 4.350 -0.009 0.000 0.333 11 T C 0.263 174.958 174.700 -0.008 0.000 1.280 11 T CA -1.012 61.082 62.100 -0.009 0.000 1.558 11 T CB 0.159 69.022 68.868 -0.009 0.000 0.929 11 T HN 0.254 8.487 8.240 -0.011 0.000 0.596 12 L N 1.925 123.143 121.223 -0.008 0.000 1.982 12 L HA -0.055 4.281 4.340 -0.007 0.000 0.206 12 L C 0.671 177.537 176.870 -0.006 0.000 1.078 12 L CA 1.129 55.965 54.840 -0.007 0.000 0.749 12 L CB 0.158 42.212 42.059 -0.007 0.000 0.894 12 L HN 0.041 8.266 8.230 -0.009 0.000 0.436 13 K N 1.202 121.599 120.400 -0.006 0.000 2.507 13 K HA 0.165 4.482 4.320 -0.005 0.000 0.251 13 K C -0.525 176.071 176.600 -0.005 0.000 0.943 13 K CA -0.200 56.084 56.287 -0.005 0.000 0.794 13 K CB 0.269 32.766 32.500 -0.005 0.000 1.188 13 K HN -0.330 7.917 8.250 -0.007 0.000 0.428 14 G N 2.909 111.706 108.800 -0.005 0.000 2.323 14 G HA2 0.095 4.052 3.960 -0.005 0.000 0.291 14 G HA3 0.095 4.052 3.960 -0.005 0.000 0.291 14 G C -1.161 173.736 174.900 -0.005 0.000 1.278 14 G CA -0.524 44.573 45.100 -0.005 0.000 0.860 14 G HN 0.122 8.409 8.290 -0.005 0.000 0.504 15 E N -0.942 119.255 120.200 -0.005 0.000 2.451 15 E HA 0.069 4.417 4.350 -0.004 0.000 0.256 15 E C -0.189 176.409 176.600 -0.005 0.000 1.294 15 E CA 0.213 56.611 56.400 -0.004 0.000 1.005 15 E CB 0.492 30.190 29.700 -0.004 0.000 0.990 15 E HN 0.169 8.526 8.360 -0.005 0.000 0.505 16 T N 0.329 114.881 114.554 -0.004 0.000 3.284 16 T HA 0.170 4.518 4.350 -0.004 0.000 0.249 16 T C -0.761 173.936 174.700 -0.004 0.000 0.944 16 T CA -1.039 61.059 62.100 -0.004 0.000 0.919 16 T CB -0.452 68.414 68.868 -0.004 0.000 1.089 16 T HN 0.209 8.446 8.240 -0.004 0.000 0.576 17 T N -0.596 113.955 114.554 -0.005 0.000 2.732 17 T HA 0.049 4.397 4.350 -0.005 0.000 0.287 17 T C 0.388 175.085 174.700 -0.006 0.000 0.993 17 T CA -0.935 61.162 62.100 -0.005 0.000 0.966 17 T CB 0.557 69.422 68.868 -0.006 0.000 1.047 17 T HN -0.629 7.510 8.240 -0.005 0.098 0.527 18 T N -2.165 112.386 114.554 -0.006 0.000 2.801 18 T HA 0.074 4.420 4.350 -0.005 0.000 0.324 18 T C 0.023 174.719 174.700 -0.007 0.000 1.088 18 T CA -0.137 61.959 62.100 -0.006 0.000 0.975 18 T CB 0.913 69.777 68.868 -0.005 0.000 1.316 18 T HN 0.026 8.262 8.240 -0.006 0.000 0.533 19 E N 1.491 121.687 120.200 -0.007 0.000 2.717 19 E HA -0.092 4.252 4.350 -0.010 0.000 0.204 19 E C 0.508 177.103 176.600 -0.008 0.000 0.911 19 E CA 0.499 56.894 56.400 -0.009 0.000 1.370 19 E CB 0.149 29.843 29.700 -0.011 0.000 1.315 19 E HN 0.188 8.544 8.360 -0.006 0.000 0.643 20 A N 0.205 123.022 122.820 -0.005 0.000 2.079 20 A HA -0.281 4.041 4.320 0.003 0.000 0.230 20 A C -0.013 177.574 177.584 0.005 0.000 0.537 20 A CA 1.916 53.954 52.037 0.001 0.000 1.134 20 A CB -1.708 17.291 19.000 -0.001 0.000 1.423 20 A HN 0.358 8.505 8.150 -0.005 0.000 0.706 21 V N -1.569 118.342 119.914 -0.006 0.000 2.159 21 V HA 0.091 4.211 4.120 0.000 0.000 0.296 21 V C -1.206 174.872 176.094 -0.027 0.000 1.762 21 V CA -0.537 61.753 62.300 -0.017 0.000 1.708 21 V CB -2.200 29.601 31.823 -0.037 0.000 1.484 21 V HN -0.310 7.773 8.190 -0.010 0.101 0.512 22 D N 2.939 123.333 120.400 -0.010 0.000 2.175 22 D HA 0.141 4.762 4.640 -0.032 0.000 0.248 22 D C 0.529 176.812 176.300 -0.028 0.000 1.047 22 D CA -1.382 52.606 54.000 -0.021 0.000 0.883 22 D CB 3.403 44.195 40.800 -0.013 0.000 1.180 22 D HN -0.208 8.083 8.370 0.007 0.084 0.438 23 A N 5.352 128.136 122.820 -0.059 0.000 1.892 23 A HA -0.367 3.878 4.320 -0.125 0.000 0.218 23 A C 1.144 178.659 177.584 -0.114 0.000 1.188 23 A CA 3.568 55.544 52.037 -0.101 0.000 0.631 23 A CB -0.107 18.832 19.000 -0.102 0.000 0.822 23 A HN 0.633 8.751 8.150 -0.053 0.000 0.447 24 A N -3.153 119.620 122.820 -0.078 0.000 1.969 24 A HA -0.292 3.958 4.320 -0.116 0.000 0.218 24 A C 1.796 179.359 177.584 -0.036 0.000 1.169 24 A CA 2.767 54.762 52.037 -0.070 0.000 0.635 24 A CB -1.018 17.961 19.000 -0.035 0.000 0.810 24 A HN -0.180 7.934 8.150 -0.056 0.002 0.445 25 T N 1.510 116.063 114.554 -0.001 0.000 2.746 25 T HA -0.382 3.982 4.350 0.022 0.000 0.267 25 T C 1.895 176.641 174.700 0.078 0.000 1.039 25 T CA 5.044 67.165 62.100 0.035 0.000 1.142 25 T CB -0.188 68.705 68.868 0.042 0.000 0.866 25 T HN -0.644 7.458 8.240 -0.007 0.134 0.444 26 F N 2.482 122.370 119.950 -0.104 0.000 2.084 26 F HA -0.370 4.154 4.527 -0.005 0.000 0.296 26 F C 1.378 177.148 175.800 -0.050 0.000 1.111 26 F CA 3.445 61.392 58.000 -0.089 0.000 1.224 26 F CB -0.018 38.871 39.000 -0.184 0.000 0.991 26 F HN -0.017 8.366 8.300 0.139 0.000 0.471 27 E N -1.319 118.748 120.200 -0.221 0.000 2.070 27 E HA -0.528 3.828 4.350 0.009 0.000 0.197 27 E C 2.423 179.132 176.600 0.182 0.000 1.004 27 E CA 3.407 59.717 56.400 -0.150 0.000 0.805 27 E CB -0.409 29.020 29.700 -0.452 0.000 0.744 27 E HN -0.454 7.767 8.360 -0.232 0.000 0.451 28 K N -0.138 120.303 120.400 0.067 0.000 2.001 28 K HA -0.313 4.073 4.320 0.110 0.000 0.208 28 K C 2.368 179.013 176.600 0.075 0.000 1.048 28 K CA 3.478 59.813 56.287 0.080 0.000 0.932 28 K CB 0.047 32.573 32.500 0.043 0.000 0.715 28 K HN -0.393 7.861 8.250 0.007 0.000 0.437 29 V N -0.264 119.672 119.914 0.038 0.000 2.295 29 V HA -0.468 3.673 4.120 0.034 0.000 0.246 29 V C 2.194 178.324 176.094 0.061 0.000 1.049 29 V CA 4.458 66.772 62.300 0.024 0.000 1.024 29 V CB 0.034 31.849 31.823 -0.012 0.000 0.648 29 V HN 0.127 8.332 8.190 0.025 0.000 0.447 30 V N -0.434 119.483 119.914 0.005 0.000 2.358 30 V HA -0.534 3.735 4.120 0.247 0.000 0.246 30 V C 1.594 177.866 176.094 0.297 0.000 1.047 30 V CA 4.685 67.065 62.300 0.133 0.000 1.035 30 V CB -0.460 31.264 31.823 -0.165 0.000 0.658 30 V HN 0.517 8.540 8.190 -0.089 0.114 0.452 31 K N -0.326 120.219 120.400 0.241 0.000 2.031 31 K HA -0.357 4.039 4.320 0.126 0.000 0.205 31 K C 1.997 178.663 176.600 0.111 0.000 1.049 31 K CA 3.433 59.822 56.287 0.170 0.000 0.939 31 K CB -0.199 32.421 32.500 0.199 0.000 0.717 31 K HN -0.098 8.194 8.250 0.251 0.109 0.438 32 Q N -0.804 119.059 119.800 0.105 0.000 2.084 32 Q HA -0.271 4.097 4.340 0.048 0.000 0.202 32 Q C 2.262 178.299 176.000 0.062 0.000 0.978 32 Q CA 3.182 59.027 55.803 0.069 0.000 0.844 32 Q CB -0.254 28.523 28.738 0.063 0.000 0.898 32 Q HN 0.153 8.382 8.270 0.120 0.113 0.426 33 F N 0.596 120.487 119.950 -0.099 0.000 2.102 33 F HA -0.190 4.226 4.527 -0.185 0.000 0.298 33 F C 1.095 176.730 175.800 -0.275 0.000 1.105 33 F CA 2.194 60.054 58.000 -0.233 0.000 1.239 33 F CB -0.114 38.660 39.000 -0.378 0.000 0.991 33 F HN -0.058 8.244 8.300 0.193 0.114 0.474 34 F N -2.428 117.228 119.950 -0.490 0.000 2.293 34 F HA -0.153 3.829 4.527 -0.908 0.000 0.297 34 F C 2.058 177.673 175.800 -0.308 0.000 1.089 34 F CA 3.247 60.901 58.000 -0.577 0.000 1.377 34 F CB -0.139 38.618 39.000 -0.405 0.000 1.051 34 F HN -0.448 7.780 8.300 -0.119 0.000 0.511 35 N N 1.254 119.936 118.700 -0.030 0.000 2.192 35 N HA -0.314 4.589 4.740 -0.029 -0.181 0.188 35 N C 2.172 177.650 175.510 -0.053 0.000 1.013 35 N CA 2.807 55.838 53.050 -0.031 0.000 0.863 35 N CB -0.147 38.333 38.487 -0.012 0.000 0.990 35 N HN 0.210 8.483 8.380 -0.006 0.104 0.430 36 D N -0.508 119.842 120.400 -0.083 0.000 2.311 36 D HA -0.164 4.449 4.640 -0.045 0.000 0.212 36 D C 0.750 177.005 176.300 -0.075 0.000 0.972 36 D CA 2.509 56.465 54.000 -0.073 0.000 0.887 36 D CB -0.576 40.177 40.800 -0.079 0.000 0.915 36 D HN -0.211 8.068 8.370 -0.109 0.026 0.497 37 N N -3.520 115.127 118.700 -0.088 0.000 2.184 37 N HA 0.051 4.759 4.740 -0.052 0.000 0.206 37 N C 0.198 175.681 175.510 -0.044 0.000 1.151 37 N CA -0.344 52.669 53.050 -0.062 0.000 0.878 37 N CB 0.682 39.130 38.487 -0.064 0.000 1.014 37 N HN -0.133 7.989 8.380 -0.103 0.196 0.512 38 G N 0.124 108.897 108.800 -0.045 0.000 2.427 38 G HA2 -0.323 3.613 3.960 -0.039 0.000 0.193 38 G HA3 -0.323 3.613 3.960 -0.040 0.000 0.193 38 G C -1.753 173.114 174.900 -0.055 0.000 1.086 38 G CA -0.091 44.983 45.100 -0.043 0.000 0.818 38 G HN -0.207 7.920 8.290 -0.048 0.134 0.490 39 V N 0.268 120.146 119.914 -0.060 0.000 2.604 39 V HA 0.200 4.259 4.120 -0.102 0.000 0.305 39 V C -1.477 174.562 176.094 -0.091 0.000 1.043 39 V CA -0.902 61.343 62.300 -0.092 0.000 0.888 39 V CB 2.025 33.774 31.823 -0.124 0.000 0.995 39 V HN -0.538 7.623 8.190 -0.049 0.000 0.429 40 D N 4.010 124.343 120.400 -0.111 0.000 2.759 40 D HA 0.251 4.832 4.640 -0.098 0.000 0.321 40 D C -0.463 175.756 176.300 -0.135 0.000 1.267 40 D CA -0.648 53.290 54.000 -0.103 0.000 0.933 40 D CB 2.926 43.686 40.800 -0.067 0.000 1.431 40 D HN 0.192 8.489 8.370 -0.122 0.000 0.504 41 G N -0.256 108.477 108.800 -0.112 0.000 2.295 41 G HA2 -0.123 3.789 3.960 -0.080 0.000 0.195 41 G HA3 -0.123 3.748 3.960 -0.149 0.000 0.195 41 G C -2.096 172.733 174.900 -0.119 0.000 1.269 41 G CA -0.393 44.637 45.100 -0.117 0.000 1.170 41 G HN 0.101 8.342 8.290 -0.082 0.000 0.511 42 E N -0.897 119.216 120.200 -0.144 0.000 2.390 42 E HA 0.232 4.539 4.350 -0.072 0.000 0.277 42 E C -0.754 175.762 176.600 -0.139 0.000 0.939 42 E CA -1.021 55.325 56.400 -0.090 0.000 0.769 42 E CB 2.952 32.657 29.700 0.009 0.000 1.251 42 E HN -0.027 8.240 8.360 -0.156 0.000 0.450 43 W N 2.154 123.429 121.300 -0.041 0.000 2.446 43 W HA 0.006 4.631 4.660 -0.059 0.000 0.316 43 W C 0.374 176.827 176.519 -0.111 0.000 1.376 43 W CA 0.127 57.427 57.345 -0.075 0.000 1.300 43 W CB 0.222 29.627 29.460 -0.092 0.000 1.351 43 W HN 0.180 8.519 8.180 0.264 0.000 0.530 44 T N 1.804 116.412 114.554 0.090 0.000 2.859 44 T HA 0.051 4.450 4.350 0.081 0.000 0.281 44 T C -0.596 174.134 174.700 0.049 0.000 1.005 44 T CA -0.786 61.353 62.100 0.065 0.000 1.025 44 T CB 1.594 70.498 68.868 0.060 0.000 0.977 44 T HN 0.094 8.369 8.240 0.058 0.000 0.458 45 Y N 2.842 123.211 120.300 0.116 0.000 2.411 45 Y HA -0.120 4.501 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 0.692 58.850 58.100 0.098 0.000 1.381 45 Y CB 0.649 39.151 38.460 0.070 0.000 1.273 45 Y HN 0.102 8.556 8.280 0.290 0.000 0.546 46 D N 2.666 123.206 120.400 0.233 0.000 2.360 46 D HA -0.041 4.671 4.640 0.120 0.000 0.242 46 D C -0.293 176.084 176.300 0.129 0.000 1.184 46 D CA -0.255 53.834 54.000 0.148 0.000 0.930 46 D CB 0.734 41.607 40.800 0.122 0.000 1.161 46 D HN -0.174 8.350 8.370 0.256 0.000 0.447 47 D N 0.664 121.116 120.400 0.087 0.000 2.425 47 D HA -0.109 4.571 4.640 0.066 0.000 0.247 47 D C 0.117 176.451 176.300 0.056 0.000 1.147 47 D CA 0.339 54.377 54.000 0.065 0.000 0.879 47 D CB 0.509 41.338 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 3.137 125.983 122.820 0.044 0.000 2.561 48 A HA -0.141 4.202 4.320 0.037 0.000 0.234 48 A C -0.411 177.192 177.584 0.031 0.000 1.055 48 A CA 0.472 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 8.269 8.150 0.041 0.000 0.505 49 T N 2.370 116.943 114.554 0.031 0.000 2.909 49 T HA 0.159 4.527 4.350 0.030 0.000 0.299 49 T C -0.820 173.898 174.700 0.031 0.000 1.073 49 T CA -0.311 61.808 62.100 0.031 0.000 0.999 49 T CB 1.711 70.600 68.868 0.034 0.000 1.098 49 T HN -0.362 7.897 8.240 0.031 0.000 0.477 50 K N 3.610 124.032 120.400 0.036 0.000 2.270 50 K HA 0.308 4.648 4.320 0.034 0.000 0.255 50 K C -0.634 176.001 176.600 0.058 0.000 0.936 50 K CA -0.555 55.758 56.287 0.043 0.000 0.809 50 K CB 1.336 33.865 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 3.394 117.984 114.554 0.060 0.000 2.848 51 T HA 0.178 4.586 4.350 0.098 0.000 0.285 51 T C -0.603 174.161 174.700 0.107 0.000 0.995 51 T CA -0.536 61.612 62.100 0.080 0.000 0.970 51 T CB 1.388 70.284 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 7.378 127.330 119.950 0.002 0.000 2.445 52 F HA 0.106 4.633 4.527 0.001 0.000 0.359 52 F C -0.474 175.327 175.800 0.001 0.000 1.101 52 F CA -0.284 57.717 58.000 0.001 0.000 1.177 52 F CB 0.743 39.743 39.000 0.001 0.000 1.110 52 F HN 0.315 8.774 8.300 0.264 0.000 0.522 53 T N 8.300 122.554 114.554 -0.500 0.000 2.744 53 T HA 0.185 4.447 4.350 -0.146 0.000 0.291 53 T C -0.248 174.176 174.700 -0.459 0.000 0.957 53 T CA -0.480 61.419 62.100 -0.335 0.000 1.002 53 T CB 0.897 69.622 68.868 -0.238 0.000 0.919 53 T HN 0.156 7.979 8.240 -0.696 0.000 0.468 54 V N 6.467 126.286 119.914 -0.159 0.000 3.051 54 V HA -0.085 4.026 4.120 -0.015 0.000 0.306 54 V C -0.037 176.008 176.094 -0.082 0.000 1.083 54 V CA 0.938 63.206 62.300 -0.053 0.000 1.104 54 V CB 0.723 32.578 31.823 0.055 0.000 1.027 54 V HN 0.367 8.519 8.190 -0.063 0.000 0.483 55 T N 2.533 117.066 114.554 -0.036 0.000 3.606 55 T HA 0.087 4.414 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 -0.445 61.635 62.100 -0.034 0.000 1.057 55 T CB 0.624 69.455 68.868 -0.062 0.000 1.109 55 T HN 0.112 8.361 8.240 0.015 0.000 0.341 56 E N 0.000 120.210 120.200 0.017 0.000 0.000 56 E HA 0.000 4.371 4.350 0.036 0.000 0.000 56 E CA 0.000 56.415 56.400 0.025 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 0.020 0.000 0.000