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 1pru_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATIKDVAKR ANVSTTTVSH VINKTRFVAE ETRNAVWAAI KELHYSPSAV DATA SEQUENCE ARSLKV 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 4.489 4.480 0.016 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 A N 4.873 127.722 122.820 0.047 0.000 3.118 2 A HA 0.260 4.716 4.320 0.090 -0.082 0.256 2 A C -0.854 176.814 177.584 0.140 0.000 1.667 2 A CA -0.941 51.146 52.037 0.084 0.000 1.338 2 A CB -1.423 17.619 19.000 0.069 0.000 1.127 2 A HN 0.290 8.461 8.150 0.035 0.000 0.634 3 T N -2.146 112.519 114.554 0.185 0.000 2.887 3 T HA 0.345 4.937 4.350 0.404 0.000 0.292 3 T C 0.063 174.911 174.700 0.248 0.000 1.087 3 T CA -2.325 59.941 62.100 0.277 0.000 1.009 3 T CB 3.334 72.283 68.868 0.135 0.000 1.203 3 T HN -0.449 7.921 8.240 0.123 -0.057 0.518 4 I N 1.350 122.041 120.570 0.203 0.000 2.454 4 I HA -0.373 3.610 4.170 -0.312 0.000 0.254 4 I C 0.864 176.939 176.117 -0.069 0.000 1.156 4 I CA 2.814 64.048 61.300 -0.110 0.000 1.433 4 I CB 0.086 38.000 38.000 -0.144 0.000 1.082 4 I HN 0.497 8.944 8.210 0.394 0.000 0.432 5 K N -0.757 119.639 120.400 -0.006 0.000 1.978 5 K HA -0.370 3.927 4.320 -0.039 0.000 0.214 5 K C 2.614 179.195 176.600 -0.032 0.000 1.049 5 K CA 3.732 60.007 56.287 -0.021 0.000 0.939 5 K CB -0.437 32.064 32.500 0.001 0.000 0.721 5 K HN -0.644 7.595 8.250 0.044 0.036 0.441 6 D N 0.594 120.987 120.400 -0.012 0.000 2.104 6 D HA -0.259 4.366 4.640 -0.025 0.000 0.194 6 D C 2.127 178.401 176.300 -0.043 0.000 0.994 6 D CA 3.388 57.376 54.000 -0.021 0.000 0.830 6 D CB -0.421 40.377 40.800 -0.003 0.000 0.959 6 D HN -0.656 7.721 8.370 0.011 0.000 0.452 7 V N 0.521 120.405 119.914 -0.050 0.000 2.282 7 V HA -0.532 3.546 4.120 -0.070 0.000 0.249 7 V C 1.589 177.611 176.094 -0.120 0.000 1.057 7 V CA 4.838 67.084 62.300 -0.090 0.000 1.032 7 V CB -0.309 31.430 31.823 -0.140 0.000 0.645 7 V HN -0.297 7.878 8.190 -0.024 0.000 0.447 8 A N -1.549 121.192 122.820 -0.130 0.000 1.908 8 A HA -0.391 3.823 4.320 -0.177 0.000 0.218 8 A C 1.754 179.271 177.584 -0.111 0.000 1.181 8 A CA 3.769 55.721 52.037 -0.142 0.000 0.627 8 A CB -0.815 18.104 19.000 -0.135 0.000 0.818 8 A HN 0.243 8.215 8.150 -0.121 0.106 0.445 9 K N -2.478 117.872 120.400 -0.083 0.000 2.025 9 K HA -0.244 4.188 4.320 -0.067 -0.153 0.207 9 K C 2.289 178.850 176.600 -0.064 0.000 1.049 9 K CA 2.575 58.822 56.287 -0.066 0.000 0.933 9 K CB -0.102 32.368 32.500 -0.049 0.000 0.714 9 K HN -0.693 7.431 8.250 -0.075 0.081 0.438 10 R N -1.836 118.626 120.500 -0.063 0.000 2.096 10 R HA -0.289 4.023 4.340 -0.048 0.000 0.235 10 R C 1.819 178.079 176.300 -0.067 0.000 1.127 10 R CA 2.333 58.399 56.100 -0.057 0.000 0.968 10 R CB 0.045 30.312 30.300 -0.054 0.000 0.861 10 R HN -0.260 7.972 8.270 -0.063 0.000 0.440 11 A N -3.937 118.828 122.820 -0.091 0.000 1.854 11 A HA -0.200 4.063 4.320 -0.095 0.000 0.214 11 A C -0.028 177.496 177.584 -0.099 0.000 1.192 11 A CA 2.559 54.531 52.037 -0.109 0.000 0.611 11 A CB 0.580 19.484 19.000 -0.160 0.000 0.832 11 A HN 0.230 8.204 8.150 -0.100 0.116 0.442 12 N N -5.123 113.518 118.700 -0.099 0.000 2.996 12 N HA 0.024 4.723 4.740 -0.068 0.000 0.319 12 N C -0.723 174.743 175.510 -0.073 0.000 1.045 12 N CA 1.238 54.238 53.050 -0.083 0.000 1.512 12 N CB 1.810 40.239 38.487 -0.097 0.000 0.896 12 N HN -0.053 8.156 8.380 -0.106 0.107 1.366 13 V N -2.263 117.601 119.914 -0.084 0.000 4.763 13 V HA 0.038 4.123 4.120 -0.058 0.000 0.146 13 V C -0.823 175.222 176.094 -0.081 0.000 1.198 13 V CA 0.277 62.535 62.300 -0.070 0.000 1.220 13 V CB 2.115 33.905 31.823 -0.056 0.000 1.571 13 V HN -0.246 7.881 8.190 -0.105 0.000 0.595 14 S N -2.071 113.569 115.700 -0.099 0.000 2.689 14 S HA 0.440 4.856 4.470 -0.090 0.000 0.306 14 S C 0.501 175.008 174.600 -0.155 0.000 1.104 14 S CA -1.642 56.494 58.200 -0.107 0.000 0.973 14 S CB 2.012 65.159 63.200 -0.088 0.000 1.121 14 S HN -0.185 8.062 8.310 -0.106 0.000 0.523 15 T N 0.447 114.914 114.554 -0.145 0.000 2.822 15 T HA -0.292 3.943 4.350 -0.190 0.000 0.270 15 T C 1.605 176.155 174.700 -0.251 0.000 1.064 15 T CA 3.771 65.765 62.100 -0.176 0.000 1.131 15 T CB -0.616 68.176 68.868 -0.127 0.000 0.858 15 T HN 0.441 8.614 8.240 -0.111 0.000 0.483 16 T N -0.216 114.176 114.554 -0.271 0.000 2.653 16 T HA -0.316 3.816 4.350 -0.364 0.000 0.268 16 T C 2.260 176.397 174.700 -0.939 0.000 1.035 16 T CA 4.436 66.256 62.100 -0.467 0.000 1.154 16 T CB -1.194 67.497 68.868 -0.296 0.000 0.862 16 T HN -0.103 7.984 8.240 -0.195 0.036 0.441 17 T N 4.853 119.037 114.554 -0.616 0.000 2.684 17 T HA -0.298 3.736 4.350 -0.527 0.000 0.267 17 T C 1.956 176.404 174.700 -0.420 0.000 1.036 17 T CA 4.957 66.764 62.100 -0.489 0.000 1.148 17 T CB -0.535 68.181 68.868 -0.253 0.000 0.863 17 T HN -0.479 7.527 8.240 -0.390 0.000 0.436 18 V N 1.185 120.876 119.914 -0.372 0.000 2.295 18 V HA -0.550 3.320 4.120 -0.416 0.000 0.246 18 V C 1.373 177.281 176.094 -0.309 0.000 1.049 18 V CA 4.445 66.528 62.300 -0.361 0.000 1.024 18 V CB -0.674 30.951 31.823 -0.329 0.000 0.648 18 V HN -0.527 7.379 8.190 -0.343 0.079 0.447 19 S N 0.830 116.367 115.700 -0.271 0.000 2.370 19 S HA -0.453 3.951 4.470 -0.110 0.000 0.226 19 S C 2.302 176.886 174.600 -0.026 0.000 1.033 19 S CA 3.885 62.001 58.200 -0.141 0.000 1.011 19 S CB -0.231 62.903 63.200 -0.109 0.000 0.852 19 S HN 0.250 8.369 8.310 -0.319 0.000 0.457 20 H N 2.510 121.517 119.070 -0.105 0.000 2.319 20 H HA -0.256 4.271 4.556 -0.048 0.000 0.299 20 H C 2.829 178.095 175.328 -0.103 0.000 1.092 20 H CA 2.439 58.436 56.048 -0.085 0.000 1.302 20 H CB 0.141 29.849 29.762 -0.091 0.000 1.373 20 H HN 0.027 8.078 8.280 -0.382 0.000 0.497 21 V N -0.843 119.030 119.914 -0.068 0.000 2.244 21 V HA -0.420 3.627 4.120 -0.121 0.000 0.244 21 V C 1.755 177.811 176.094 -0.064 0.000 1.042 21 V CA 4.072 66.271 62.300 -0.169 0.000 1.006 21 V CB -0.124 31.428 31.823 -0.452 0.000 0.641 21 V HN -0.691 7.416 8.190 -0.137 0.000 0.446 22 I N -1.296 119.200 120.570 -0.124 0.000 2.142 22 I HA -0.516 3.806 4.170 0.254 0.000 0.240 22 I C 1.954 178.134 176.117 0.105 0.000 1.078 22 I CA 3.638 64.971 61.300 0.056 0.000 1.343 22 I CB -0.240 37.756 38.000 -0.006 0.000 1.046 22 I HN 0.021 8.087 8.210 -0.240 0.000 0.405 23 N N -2.037 116.700 118.700 0.060 0.000 2.289 23 N HA -0.171 4.614 4.740 0.074 0.000 0.184 23 N C -0.485 175.078 175.510 0.089 0.000 1.016 23 N CA 0.681 53.774 53.050 0.073 0.000 0.872 23 N CB 0.444 38.970 38.487 0.064 0.000 0.973 23 N HN -0.217 8.073 8.380 0.024 0.105 0.433 24 K N -3.176 117.282 120.400 0.098 0.000 3.239 24 K HA -0.288 4.149 4.320 0.120 -0.045 0.270 24 K C -0.815 175.854 176.600 0.115 0.000 1.049 24 K CA 1.181 57.542 56.287 0.123 0.000 0.769 24 K CB -2.246 30.342 32.500 0.147 0.000 1.305 24 K HN -0.251 7.907 8.250 0.080 0.140 0.469 25 T N -3.065 111.540 114.554 0.086 0.000 3.480 25 T HA 0.124 4.511 4.350 0.061 0.000 0.229 25 T C 0.442 175.165 174.700 0.038 0.000 0.944 25 T CA 0.409 62.540 62.100 0.052 0.000 1.388 25 T CB 1.219 70.099 68.868 0.021 0.000 1.180 25 T HN -0.210 8.078 8.240 0.081 0.000 0.414 26 R N 2.561 123.028 120.500 -0.056 0.000 2.609 26 R HA 0.001 4.314 4.340 -0.044 0.000 0.271 26 R C -1.163 175.149 176.300 0.020 0.000 1.403 26 R CA -0.523 55.517 56.100 -0.101 0.000 1.138 26 R CB -0.744 29.300 30.300 -0.426 0.000 1.142 26 R HN -0.085 8.124 8.270 -0.101 0.000 0.559 27 F N 5.580 125.511 119.950 -0.032 0.000 2.519 27 F HA -0.256 4.283 4.527 0.020 0.000 0.381 27 F C -0.465 175.336 175.800 0.001 0.000 1.076 27 F CA 0.975 58.976 58.000 0.001 0.000 1.095 27 F CB 0.171 39.175 39.000 0.007 0.000 1.046 27 F HN -0.394 8.055 8.300 0.248 0.000 0.559 28 V N 2.326 122.079 119.914 -0.269 0.000 3.295 28 V HA 0.257 4.362 4.120 -0.025 0.000 0.308 28 V C -0.850 175.102 176.094 -0.237 0.000 1.068 28 V CA -2.454 59.749 62.300 -0.161 0.000 1.062 28 V CB 0.678 32.420 31.823 -0.135 0.000 1.162 28 V HN -0.324 7.634 8.190 -0.387 0.000 0.456 29 A N 0.087 122.861 122.820 -0.078 0.000 2.386 29 A HA -0.060 4.299 4.320 0.063 0.000 0.246 29 A C 0.844 178.377 177.584 -0.085 0.000 1.089 29 A CA 0.143 52.167 52.037 -0.023 0.000 0.790 29 A CB 0.273 19.280 19.000 0.012 0.000 1.042 29 A HN 0.412 8.536 8.150 -0.044 0.000 0.497 30 E N 1.372 121.563 120.200 -0.015 0.000 2.209 30 E HA -0.389 3.936 4.350 -0.043 0.000 0.196 30 E C 2.512 179.106 176.600 -0.011 0.000 0.993 30 E CA 2.941 59.337 56.400 -0.008 0.000 0.819 30 E CB -0.662 29.067 29.700 0.050 0.000 0.745 30 E HN 0.559 8.947 8.360 0.047 0.000 0.477 31 E N -0.915 119.278 120.200 -0.011 0.000 2.038 31 E HA -0.263 4.086 4.350 -0.000 0.000 0.195 31 E C 2.083 178.659 176.600 -0.040 0.000 1.000 31 E CA 3.677 60.069 56.400 -0.014 0.000 0.803 31 E CB -0.427 29.267 29.700 -0.009 0.000 0.750 31 E HN 0.410 8.745 8.360 -0.003 0.023 0.448 32 T N 1.637 116.151 114.554 -0.067 0.000 2.746 32 T HA -0.359 3.935 4.350 -0.093 0.000 0.267 32 T C 1.765 176.373 174.700 -0.152 0.000 1.039 32 T CA 4.853 66.891 62.100 -0.103 0.000 1.142 32 T CB -0.554 68.251 68.868 -0.104 0.000 0.866 32 T HN -0.623 7.580 8.240 -0.061 0.000 0.444 33 R N 1.343 121.749 120.500 -0.156 0.000 2.094 33 R HA -0.547 3.606 4.340 -0.311 0.000 0.239 33 R C 1.721 177.974 176.300 -0.077 0.000 1.137 33 R CA 4.150 60.146 56.100 -0.174 0.000 0.943 33 R CB -0.015 30.224 30.300 -0.102 0.000 0.850 33 R HN 0.114 8.298 8.270 -0.143 0.000 0.433 34 N N -0.951 117.773 118.700 0.040 0.000 2.120 34 N HA -0.280 4.622 4.740 0.270 0.000 0.188 34 N C 2.166 177.704 175.510 0.047 0.000 1.024 34 N CA 2.671 55.792 53.050 0.118 0.000 0.852 34 N CB -0.659 37.876 38.487 0.080 0.000 1.003 34 N HN 0.088 8.365 8.380 0.012 0.110 0.424 35 A N 0.699 123.500 122.820 -0.031 0.000 1.908 35 A HA -0.338 3.969 4.320 -0.021 0.000 0.218 35 A C 1.766 179.290 177.584 -0.100 0.000 1.181 35 A CA 3.126 55.130 52.037 -0.054 0.000 0.627 35 A CB -0.534 18.423 19.000 -0.071 0.000 0.818 35 A HN 0.168 8.222 8.150 -0.043 0.070 0.445 36 V N -0.959 118.825 119.914 -0.216 0.000 2.237 36 V HA -0.405 3.552 4.120 -0.272 0.000 0.245 36 V C 1.730 177.674 176.094 -0.251 0.000 1.046 36 V CA 4.949 67.041 62.300 -0.347 0.000 1.007 36 V CB -0.169 31.284 31.823 -0.617 0.000 0.638 36 V HN 0.022 8.068 8.190 -0.241 0.000 0.445 37 W N -2.124 119.143 121.300 -0.055 0.000 2.342 37 W HA -0.475 4.162 4.660 -0.038 0.000 0.297 37 W C 1.919 178.427 176.519 -0.019 0.000 1.213 37 W CA 2.925 60.249 57.345 -0.035 0.000 1.251 37 W CB -0.624 28.821 29.460 -0.026 0.000 1.136 37 W HN -0.515 7.442 8.180 -0.372 0.000 0.526 38 A N -1.703 121.225 122.820 0.180 0.000 1.845 38 A HA -0.361 4.034 4.320 0.126 0.000 0.215 38 A C 1.743 179.366 177.584 0.065 0.000 1.195 38 A CA 2.816 54.918 52.037 0.108 0.000 0.616 38 A CB -1.213 17.826 19.000 0.065 0.000 0.832 38 A HN 0.410 8.536 8.150 0.149 0.114 0.443 39 A N -0.468 122.360 122.820 0.013 0.000 1.917 39 A HA -0.316 3.993 4.320 -0.018 0.000 0.219 39 A C 2.162 179.750 177.584 0.006 0.000 1.182 39 A CA 2.836 54.862 52.037 -0.018 0.000 0.633 39 A CB -0.683 18.279 19.000 -0.064 0.000 0.819 39 A HN 0.069 8.106 8.150 -0.008 0.108 0.448 40 I N -2.769 117.813 120.570 0.020 0.000 2.194 40 I HA -0.617 3.566 4.170 0.021 0.000 0.246 40 I C 1.419 177.638 176.117 0.170 0.000 1.093 40 I CA 4.526 65.869 61.300 0.071 0.000 1.355 40 I CB -0.181 37.872 38.000 0.090 0.000 1.046 40 I HN 0.155 8.363 8.210 0.004 0.004 0.413 41 K N -0.479 120.020 120.400 0.165 0.000 2.098 41 K HA -0.345 4.115 4.320 0.232 0.000 0.203 41 K C 2.038 178.757 176.600 0.198 0.000 1.051 41 K CA 3.352 59.756 56.287 0.196 0.000 0.957 41 K CB -0.170 32.427 32.500 0.162 0.000 0.738 41 K HN -0.496 7.744 8.250 0.148 0.099 0.447 42 E N 0.192 120.438 120.200 0.078 0.000 2.058 42 E HA -0.302 4.058 4.350 0.016 0.000 0.194 42 E C 2.287 178.704 176.600 -0.306 0.000 0.997 42 E CA 2.929 59.305 56.400 -0.040 0.000 0.801 42 E CB 0.017 29.697 29.700 -0.033 0.000 0.746 42 E HN -0.046 8.357 8.360 0.073 0.000 0.450 43 L N -4.415 116.703 121.223 -0.174 0.000 2.610 43 L HA -0.074 4.073 4.340 -0.323 0.000 0.232 43 L C -1.014 175.779 176.870 -0.129 0.000 1.149 43 L CA -0.026 54.690 54.840 -0.206 0.000 0.872 43 L CB 0.011 42.043 42.059 -0.045 0.000 0.992 43 L HN -0.200 8.001 8.230 -0.049 0.000 0.447 44 H N -6.610 112.512 119.070 0.087 0.000 2.713 44 H HA -0.408 4.250 4.556 0.079 -0.054 0.311 44 H C -0.754 174.629 175.328 0.092 0.000 1.175 44 H CA 0.101 56.195 56.048 0.076 0.000 1.143 44 H CB -3.718 26.067 29.762 0.038 0.000 1.434 44 H HN -0.532 7.557 8.280 0.060 0.226 0.418 45 Y N -0.417 119.946 120.300 0.106 0.000 2.996 45 Y HA -0.420 4.299 4.550 0.044 -0.143 0.347 45 Y C -1.179 174.762 175.900 0.068 0.000 1.276 45 Y CA 1.395 59.534 58.100 0.065 0.000 1.601 45 Y CB -0.370 38.122 38.460 0.054 0.000 1.193 45 Y HN -0.498 7.968 8.280 0.323 0.008 0.582 46 S N 7.575 122.936 115.700 -0.565 0.000 2.532 46 S HA 0.429 4.662 4.470 -0.395 0.000 0.318 46 S C -1.591 172.554 174.600 -0.759 0.000 1.083 46 S CA -3.697 54.197 58.200 -0.510 0.000 1.131 46 S CB 1.040 64.115 63.200 -0.207 0.000 0.973 46 S HN 0.384 8.477 8.310 -0.362 0.000 0.468 47 P HA 0.105 4.262 4.420 -0.439 0.000 0.241 47 P C -1.189 175.998 177.300 -0.188 0.000 1.760 47 P CA -0.541 62.290 63.100 -0.450 0.000 1.081 47 P CB -2.173 29.417 31.700 -0.185 0.000 1.975 48 S N -1.318 114.287 115.700 -0.159 0.000 3.581 48 S HA -0.385 4.042 4.470 -0.072 0.000 0.354 48 S C -1.071 173.483 174.600 -0.076 0.000 1.059 48 S CA 1.495 59.646 58.200 -0.082 0.000 1.060 48 S CB -1.507 61.670 63.200 -0.039 0.000 0.908 48 S HN 0.141 8.288 8.310 -0.200 0.043 0.475 49 A N -0.627 122.131 122.820 -0.103 0.000 2.771 49 A HA 0.091 4.378 4.320 -0.054 0.000 0.301 49 A C -0.765 176.771 177.584 -0.080 0.000 1.194 49 A CA -0.015 51.977 52.037 -0.076 0.000 0.837 49 A CB 1.167 20.127 19.000 -0.067 0.000 1.438 49 A HN -0.445 7.609 8.150 -0.148 0.007 0.436 50 V N 2.217 122.095 119.914 -0.060 0.000 2.594 50 V HA -0.305 3.782 4.120 -0.056 0.000 0.253 50 V C 0.862 176.932 176.094 -0.041 0.000 1.069 50 V CA 2.348 64.620 62.300 -0.048 0.000 1.082 50 V CB 0.470 32.274 31.823 -0.032 0.000 0.680 50 V HN 0.292 8.452 8.190 -0.051 0.000 0.469 51 A N -0.490 122.307 122.820 -0.038 0.000 1.828 51 A HA -0.206 4.096 4.320 -0.030 0.000 0.215 51 A C 0.203 177.765 177.584 -0.036 0.000 1.203 51 A CA 1.659 53.676 52.037 -0.032 0.000 0.614 51 A CB -0.043 18.941 19.000 -0.027 0.000 0.844 51 A HN 0.130 8.234 8.150 -0.037 0.024 0.445 52 R N -4.828 115.650 120.500 -0.036 0.000 4.315 52 R HA 0.001 4.320 4.340 -0.034 0.000 0.197 52 R C -2.472 173.810 176.300 -0.030 0.000 0.864 52 R CA -0.361 55.720 56.100 -0.032 0.000 0.621 52 R CB 0.419 30.704 30.300 -0.024 0.000 1.775 52 R HN -0.096 8.152 8.270 -0.036 0.000 0.355 53 S N -1.300 114.390 115.700 -0.016 0.000 2.441 53 S HA 0.309 4.772 4.470 -0.013 0.000 0.187 53 S C -1.116 173.485 174.600 0.001 0.000 0.917 53 S CA -0.000 58.195 58.200 -0.007 0.000 1.078 53 S CB 0.252 63.454 63.200 0.003 0.000 1.379 53 S HN -0.024 8.279 8.310 -0.012 0.000 0.399 54 L N -1.620 119.602 121.223 -0.002 0.000 2.838 54 L HA 0.755 5.097 4.340 0.003 0.000 0.266 54 L C -1.108 175.762 176.870 -0.001 0.000 1.040 54 L CA -1.253 53.587 54.840 -0.000 0.000 0.906 54 L CB 1.579 43.636 42.059 -0.003 0.000 1.501 54 L HN 0.182 8.408 8.230 -0.006 0.000 0.407 55 K N -0.669 119.731 120.400 -0.000 0.000 1.792 55 K HA -0.218 4.102 4.320 0.000 0.000 0.412 55 K C -1.503 175.098 176.600 0.002 0.000 1.788 55 K CA 2.385 58.671 56.287 -0.000 0.000 0.707 55 K CB -0.629 31.869 32.500 -0.002 0.000 1.113 55 K HN 0.812 9.063 8.250 0.000 0.000 0.728 56 V N 0.000 119.915 119.914 0.001 0.000 0.000 56 V HA 0.000 4.122 4.120 0.004 0.000 0.000 56 V CA 0.000 62.301 62.300 0.002 0.000 0.000 56 V CB 0.000 31.825 31.823 0.004 0.000 0.000 56 V HN 0.000 8.190 8.190 -0.000 0.000 0.000