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 1h9f_1_A DATA FIRST_RESID 1 DATA SEQUENCE RQEDKDDLDV TELTNEDLLD QLVKYGVNPG PIVGTTRKLY EKKLLKLREQ DATA SEQUENCE GTESRSS 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 R HA 0.000 4.345 4.340 0.009 0.000 0.208 1 R C 0.000 176.307 176.300 0.012 0.000 0.893 1 R CA 0.000 56.105 56.100 0.009 0.000 0.921 1 R CB 0.000 30.305 30.300 0.007 0.000 0.687 2 Q N 2.316 122.124 119.800 0.014 0.000 2.200 2 Q HA 0.058 4.410 4.340 0.019 0.000 0.197 2 Q C -0.722 175.288 176.000 0.016 0.000 0.953 2 Q CA 0.845 56.658 55.803 0.018 0.000 0.851 2 Q CB 0.653 29.405 28.738 0.022 0.000 0.938 2 Q HN 0.168 8.446 8.270 0.013 0.000 0.488 3 E N -0.280 119.928 120.200 0.013 0.000 5.191 3 E HA -0.246 4.109 4.350 0.009 0.000 0.242 3 E C -0.909 175.698 176.600 0.012 0.000 1.756 3 E CA 0.655 57.061 56.400 0.011 0.000 1.170 3 E CB -2.109 27.596 29.700 0.009 0.000 0.962 3 E HN 0.065 8.433 8.360 0.012 0.000 0.326 4 D N -2.861 117.545 120.400 0.010 0.000 10.741 4 D HA -0.354 4.289 4.640 0.006 0.000 0.335 4 D C -0.859 175.449 176.300 0.014 0.000 3.086 4 D CA 0.850 54.855 54.000 0.009 0.000 2.694 4 D CB 0.327 41.132 40.800 0.007 0.000 1.174 4 D HN 0.188 8.563 8.370 0.009 0.000 0.923 5 K N 1.200 121.607 120.400 0.011 0.000 2.354 5 K HA -0.043 4.296 4.320 0.031 0.000 0.210 5 K C -0.227 176.378 176.600 0.008 0.000 1.184 5 K CA 1.700 57.998 56.287 0.018 0.000 0.880 5 K CB 0.879 33.388 32.500 0.016 0.000 1.328 5 K HN 0.080 8.333 8.250 0.004 0.000 0.466 6 D N -2.145 118.249 120.400 -0.010 0.000 2.378 6 D HA -0.172 4.456 4.640 -0.021 0.000 0.227 6 D C 0.963 177.261 176.300 -0.004 0.000 1.012 6 D CA 1.056 55.045 54.000 -0.017 0.000 0.905 6 D CB -1.717 39.064 40.800 -0.031 0.000 0.895 6 D HN 0.086 8.447 8.370 -0.014 0.000 0.532 7 D N -0.579 119.822 120.400 0.003 0.000 2.191 7 D HA -0.463 4.178 4.640 0.003 0.000 0.190 7 D C 0.388 176.692 176.300 0.007 0.000 1.007 7 D CA 1.573 55.577 54.000 0.005 0.000 0.865 7 D CB -0.785 40.020 40.800 0.009 0.000 0.929 7 D HN -0.180 8.172 8.370 0.004 0.020 0.447 8 L N 1.792 123.023 121.223 0.012 0.000 2.640 8 L HA -0.168 4.181 4.340 0.014 0.000 0.280 8 L C -0.959 175.918 176.870 0.011 0.000 1.229 8 L CA 0.271 55.120 54.840 0.014 0.000 0.919 8 L CB 0.479 42.551 42.059 0.022 0.000 1.168 8 L HN -0.627 7.611 8.230 0.015 0.001 0.496 9 D N 7.095 127.502 120.400 0.011 0.000 2.449 9 D HA -0.232 4.412 4.640 0.006 0.000 0.278 9 D C 0.379 176.687 176.300 0.012 0.000 1.417 9 D CA 1.701 55.707 54.000 0.009 0.000 1.192 9 D CB -0.949 39.856 40.800 0.009 0.000 1.129 9 D HN 0.407 8.784 8.370 0.011 0.000 0.539 10 V N 2.324 122.244 119.914 0.010 0.000 3.444 10 V HA -0.279 3.853 4.120 0.021 0.000 0.271 10 V C -0.210 175.897 176.094 0.022 0.000 1.188 10 V CA 1.958 64.268 62.300 0.016 0.000 1.168 10 V CB 0.140 31.966 31.823 0.007 0.000 0.810 10 V HN -0.133 8.060 8.190 0.006 0.000 0.500 11 T N -2.167 112.396 114.554 0.016 0.000 3.111 11 T HA -0.069 4.295 4.350 0.023 0.000 0.236 11 T C 0.531 175.241 174.700 0.018 0.000 0.984 11 T CA 1.240 63.350 62.100 0.016 0.000 1.195 11 T CB -0.092 68.780 68.868 0.006 0.000 0.929 11 T HN -0.118 8.038 8.240 0.011 0.090 0.431 12 E N 0.661 120.869 120.200 0.013 0.000 2.265 12 E HA -0.158 4.199 4.350 0.012 0.000 0.196 12 E C 0.964 177.574 176.600 0.017 0.000 0.996 12 E CA 0.547 56.955 56.400 0.013 0.000 0.832 12 E CB -0.563 29.142 29.700 0.010 0.000 0.756 12 E HN -0.080 8.286 8.360 0.011 0.000 0.491 13 L N -2.476 118.758 121.223 0.019 0.000 2.552 13 L HA -0.342 4.009 4.340 0.018 0.000 0.315 13 L C -0.879 176.005 176.870 0.023 0.000 1.301 13 L CA 0.423 55.276 54.840 0.021 0.000 0.840 13 L CB 0.045 42.120 42.059 0.026 0.000 1.067 13 L HN -0.735 7.470 8.230 0.018 0.037 0.558 14 T N -4.193 110.373 114.554 0.020 0.000 2.793 14 T HA 0.052 4.413 4.350 0.019 0.000 0.299 14 T C -0.147 174.566 174.700 0.022 0.000 1.038 14 T CA -0.725 61.387 62.100 0.019 0.000 0.948 14 T CB 1.141 70.018 68.868 0.014 0.000 1.231 14 T HN -0.174 8.078 8.240 0.019 0.000 0.538 15 N N -0.979 117.733 118.700 0.019 0.000 2.414 15 N HA -0.147 4.608 4.740 0.026 0.000 0.189 15 N C 1.296 176.810 175.510 0.007 0.000 1.039 15 N CA 3.120 56.181 53.050 0.019 0.000 0.889 15 N CB 0.274 38.773 38.487 0.021 0.000 1.085 15 N HN 0.070 8.460 8.380 0.017 0.000 0.442 16 E N -1.355 118.848 120.200 0.005 0.000 2.267 16 E HA -0.274 4.073 4.350 -0.005 0.000 0.197 16 E C 0.267 176.867 176.600 0.001 0.000 0.998 16 E CA 2.661 59.061 56.400 -0.000 0.000 0.830 16 E CB -0.993 28.707 29.700 0.001 0.000 0.751 16 E HN 0.271 8.636 8.360 0.008 0.000 0.491 17 D N -1.850 118.553 120.400 0.006 0.000 2.301 17 D HA -0.016 4.628 4.640 0.006 0.000 0.206 17 D C 1.349 177.656 176.300 0.012 0.000 0.979 17 D CA 1.739 55.744 54.000 0.008 0.000 0.874 17 D CB 0.608 41.414 40.800 0.011 0.000 0.968 17 D HN -0.062 8.275 8.370 0.008 0.037 0.510 18 L N -1.806 119.425 121.223 0.013 0.000 2.418 18 L HA 0.270 4.847 4.340 0.027 -0.220 0.218 18 L C 0.984 177.855 176.870 0.002 0.000 1.125 18 L CA 1.546 56.397 54.840 0.018 0.000 0.835 18 L CB -0.404 41.671 42.059 0.027 0.000 0.953 18 L HN -0.838 7.297 8.230 0.012 0.102 0.454 19 L N -1.431 119.784 121.223 -0.014 0.000 2.349 19 L HA -0.419 3.882 4.340 -0.066 0.000 0.220 19 L C 1.695 178.556 176.870 -0.014 0.000 1.130 19 L CA 2.967 57.787 54.840 -0.035 0.000 0.791 19 L CB -1.219 40.819 42.059 -0.035 0.000 0.918 19 L HN -0.495 7.687 8.230 -0.009 0.043 0.444 20 D N -1.171 119.232 120.400 0.005 0.000 2.213 20 D HA -0.138 4.504 4.640 0.003 0.000 0.205 20 D C 2.111 178.444 176.300 0.054 0.000 0.961 20 D CA 3.084 57.094 54.000 0.016 0.000 0.853 20 D CB 0.290 41.098 40.800 0.013 0.000 0.967 20 D HN -0.620 7.701 8.370 0.007 0.054 0.496 21 Q N -0.917 118.930 119.800 0.078 0.000 2.230 21 Q HA -0.218 4.272 4.340 0.250 0.000 0.202 21 Q C 2.447 178.564 176.000 0.194 0.000 0.963 21 Q CA 2.498 58.400 55.803 0.165 0.000 0.866 21 Q CB 0.244 29.044 28.738 0.104 0.000 0.931 21 Q HN -0.339 7.849 8.270 0.051 0.113 0.452 22 L N -1.464 119.807 121.223 0.080 0.000 2.347 22 L HA -0.049 4.344 4.340 0.088 0.000 0.196 22 L C 0.989 177.884 176.870 0.042 0.000 1.072 22 L CA 3.055 57.921 54.840 0.043 0.000 0.817 22 L CB 0.898 42.903 42.059 -0.089 0.000 1.029 22 L HN -0.436 7.688 8.230 0.036 0.127 0.478 23 V N -2.857 117.058 119.914 0.002 0.000 3.186 23 V HA -0.262 4.050 4.120 -0.017 -0.202 0.270 23 V C 1.147 177.243 176.094 0.003 0.000 1.149 23 V CA 2.373 64.668 62.300 -0.008 0.000 1.160 23 V CB -0.883 30.925 31.823 -0.024 0.000 0.758 23 V HN -0.100 7.979 8.190 -0.015 0.102 0.516 24 K N -2.335 118.079 120.400 0.023 0.000 2.387 24 K HA 0.011 4.302 4.320 -0.048 0.000 0.197 24 K C 0.735 177.289 176.600 -0.077 0.000 1.127 24 K CA 0.720 56.979 56.287 -0.048 0.000 0.950 24 K CB -0.388 32.050 32.500 -0.104 0.000 1.017 24 K HN -0.788 7.435 8.250 0.072 0.070 0.519 25 Y N -0.597 119.697 120.300 -0.011 0.000 2.680 25 Y HA -0.159 4.390 4.550 -0.003 0.000 0.303 25 Y C 0.989 176.887 175.900 -0.004 0.000 1.166 25 Y CA 1.621 59.719 58.100 -0.004 0.000 1.344 25 Y CB 0.535 38.996 38.460 0.001 0.000 1.002 25 Y HN -0.693 7.746 8.280 0.265 0.000 0.537 26 G N -2.281 106.581 108.800 0.103 0.000 2.145 26 G HA2 -0.341 3.658 3.960 0.066 0.000 0.176 26 G HA3 -0.341 3.637 3.960 0.031 0.000 0.176 26 G C -1.237 173.701 174.900 0.062 0.000 1.013 26 G CA -0.306 44.831 45.100 0.062 0.000 0.689 26 G HN -0.423 7.824 8.290 0.080 0.091 0.506 27 V N 1.268 121.221 119.914 0.065 0.000 2.417 27 V HA 0.129 4.269 4.120 0.034 0.000 0.291 27 V C -1.996 174.085 176.094 -0.022 0.000 1.024 27 V CA -1.636 60.682 62.300 0.031 0.000 0.861 27 V CB 1.436 33.283 31.823 0.040 0.000 0.985 27 V HN 0.009 8.249 8.190 0.082 0.000 0.436 28 N N 5.883 124.560 118.700 -0.038 0.000 2.682 28 N HA 0.330 5.016 4.740 -0.090 0.000 0.252 28 N C -1.050 174.396 175.510 -0.107 0.000 1.081 28 N CA -3.038 49.970 53.050 -0.070 0.000 0.844 28 N CB 1.684 40.151 38.487 -0.033 0.000 1.167 28 N HN 0.371 8.744 8.380 -0.012 0.000 0.523 29 P HA 0.191 4.503 4.420 -0.179 0.000 0.215 29 P C 0.034 177.238 177.300 -0.160 0.000 1.160 29 P CA 0.027 62.897 63.100 -0.383 0.000 0.869 29 P CB 0.706 31.629 31.700 -1.294 0.000 0.782 30 G N -0.673 108.034 108.800 -0.154 0.000 3.299 30 G HA2 -0.189 3.755 3.960 -0.027 0.000 0.251 30 G HA3 -0.189 3.738 3.960 -0.055 0.000 0.251 30 G C -2.190 172.687 174.900 -0.040 0.000 1.741 30 G CA -0.484 44.579 45.100 -0.061 0.000 1.151 30 G HN 0.051 8.218 8.290 -0.204 0.000 0.561 31 P HA 0.196 4.629 4.420 0.021 0.000 0.273 31 P C -1.263 176.085 177.300 0.080 0.000 1.428 31 P CA -0.329 62.794 63.100 0.038 0.000 0.995 31 P CB -0.443 31.289 31.700 0.053 0.000 1.286 32 I N 6.744 127.343 120.570 0.049 0.000 3.257 32 I HA 0.036 4.330 4.170 0.207 0.000 0.325 32 I C -0.043 176.125 176.117 0.085 0.000 1.287 32 I CA -1.412 59.946 61.300 0.096 0.000 1.263 32 I CB -2.026 35.994 38.000 0.033 0.000 1.550 32 I HN -0.090 8.129 8.210 0.016 0.000 0.505 33 V N 1.825 121.787 119.914 0.080 0.000 3.840 33 V HA -0.137 4.007 4.120 0.040 0.000 0.300 33 V C 1.259 177.384 176.094 0.051 0.000 1.124 33 V CA -0.298 62.033 62.300 0.052 0.000 1.229 33 V CB -0.275 31.575 31.823 0.044 0.000 1.114 33 V HN -0.643 7.522 8.190 0.093 0.081 0.491 34 G N -2.475 106.345 108.800 0.034 0.000 2.776 34 G HA2 -0.071 3.902 3.960 0.021 0.000 0.209 34 G HA3 -0.071 3.908 3.960 0.032 0.000 0.209 34 G C -0.486 174.429 174.900 0.025 0.000 1.145 34 G CA 1.854 46.971 45.100 0.028 0.000 0.791 34 G HN 0.480 8.787 8.290 0.028 0.000 0.530 35 T N -4.557 110.013 114.554 0.026 0.000 3.044 35 T HA 0.183 4.535 4.350 0.003 0.000 0.260 35 T C 0.652 175.354 174.700 0.003 0.000 1.019 35 T CA 0.268 62.373 62.100 0.009 0.000 0.921 35 T CB 0.262 69.132 68.868 0.003 0.000 1.053 35 T HN -0.414 7.746 8.240 0.033 0.100 0.533 36 T N 1.796 116.375 114.554 0.042 0.000 3.045 36 T HA 0.134 4.438 4.350 -0.077 0.000 0.239 36 T C 1.387 176.140 174.700 0.089 0.000 1.008 36 T CA 2.103 64.232 62.100 0.048 0.000 1.143 36 T CB 0.637 69.648 68.868 0.238 0.000 0.894 36 T HN -0.320 7.792 8.240 0.064 0.166 0.451 37 R N 0.817 121.401 120.500 0.140 0.000 2.189 37 R HA -0.549 3.914 4.340 0.206 0.000 0.252 37 R C 1.856 178.195 176.300 0.066 0.000 1.134 37 R CA 4.295 60.473 56.100 0.130 0.000 0.954 37 R CB -0.789 29.557 30.300 0.077 0.000 0.890 37 R HN -0.689 7.656 8.270 0.125 0.000 0.443 38 K N -2.123 118.286 120.400 0.015 0.000 2.020 38 K HA -0.362 4.091 4.320 -0.005 -0.136 0.212 38 K C 2.831 179.395 176.600 -0.061 0.000 1.050 38 K CA 3.047 59.323 56.287 -0.018 0.000 0.929 38 K CB -0.690 31.794 32.500 -0.027 0.000 0.714 38 K HN -0.216 8.047 8.250 0.016 -0.004 0.443 39 L N 0.580 121.720 121.223 -0.137 0.000 1.956 39 L HA -0.317 3.894 4.340 -0.214 0.000 0.216 39 L C 2.051 178.739 176.870 -0.304 0.000 1.073 39 L CA 3.129 57.794 54.840 -0.291 0.000 0.762 39 L CB -1.001 40.750 42.059 -0.514 0.000 0.889 39 L HN -0.173 7.917 8.230 -0.118 0.070 0.433 40 Y N -3.495 116.799 120.300 -0.010 0.000 2.639 40 Y HA -0.298 4.243 4.550 -0.015 0.000 0.297 40 Y C 2.403 178.290 175.900 -0.020 0.000 1.151 40 Y CA 2.091 60.184 58.100 -0.013 0.000 1.335 40 Y CB -1.304 37.153 38.460 -0.006 0.000 0.994 40 Y HN -0.098 7.992 8.280 -0.318 0.000 0.548 41 E N -0.051 120.192 120.200 0.072 0.000 2.265 41 E HA -0.349 4.151 4.350 0.050 -0.120 0.196 41 E C 0.397 177.002 176.600 0.008 0.000 0.996 41 E CA 2.559 58.980 56.400 0.036 0.000 0.832 41 E CB -0.264 29.443 29.700 0.012 0.000 0.756 41 E HN -0.061 8.085 8.360 0.024 0.227 0.491 42 K N -2.364 118.033 120.400 -0.005 0.000 2.380 42 K HA 0.107 4.413 4.320 -0.024 0.000 0.200 42 K C 1.665 178.258 176.600 -0.011 0.000 1.201 42 K CA 0.679 56.954 56.287 -0.020 0.000 0.916 42 K CB 0.993 33.473 32.500 -0.033 0.000 1.187 42 K HN -0.501 7.702 8.250 -0.015 0.037 0.498 43 K N -0.601 119.803 120.400 0.007 0.000 2.127 43 K HA -0.307 4.022 4.320 0.015 0.000 0.208 43 K C 2.268 178.895 176.600 0.044 0.000 1.047 43 K CA 3.068 59.382 56.287 0.045 0.000 0.927 43 K CB -0.146 32.434 32.500 0.133 0.000 0.716 43 K HN -0.610 7.630 8.250 -0.017 0.000 0.450 44 L N -4.018 117.232 121.223 0.044 0.000 2.375 44 L HA 0.075 4.389 4.340 -0.044 0.000 0.215 44 L C 1.614 178.391 176.870 -0.156 0.000 1.108 44 L CA 2.174 56.987 54.840 -0.044 0.000 0.830 44 L CB -0.015 42.038 42.059 -0.010 0.000 0.959 44 L HN -0.809 7.456 8.230 0.080 0.013 0.457 45 L N -0.151 121.012 121.223 -0.100 0.000 2.275 45 L HA -0.360 3.878 4.340 -0.170 0.000 0.215 45 L C 1.380 178.180 176.870 -0.117 0.000 1.119 45 L CA 2.723 57.490 54.840 -0.121 0.000 0.790 45 L CB -0.607 41.413 42.059 -0.066 0.000 0.919 45 L HN -0.846 7.205 8.230 -0.047 0.152 0.443 46 K N -3.104 117.245 120.400 -0.086 0.000 2.148 46 K HA -0.330 3.959 4.320 -0.052 0.000 0.204 46 K C 1.113 177.662 176.600 -0.085 0.000 1.050 46 K CA 2.832 59.081 56.287 -0.063 0.000 0.942 46 K CB 0.164 32.644 32.500 -0.035 0.000 0.724 46 K HN -0.418 7.755 8.250 -0.069 0.035 0.446 47 L N -5.395 115.741 121.223 -0.143 0.000 2.628 47 L HA 0.036 4.336 4.340 -0.067 0.000 0.229 47 L C -0.211 176.405 176.870 -0.425 0.000 1.137 47 L CA -0.181 54.554 54.840 -0.174 0.000 0.909 47 L CB 0.276 42.257 42.059 -0.129 0.000 1.137 47 L HN -0.713 7.286 8.230 -0.158 0.136 0.470 48 R N -2.744 117.516 120.500 -0.399 0.000 2.527 48 R HA 0.115 4.198 4.340 -0.429 0.000 0.402 48 R C -0.366 175.835 176.300 -0.166 0.000 0.933 48 R CA -0.593 55.245 56.100 -0.437 0.000 1.171 48 R CB 1.948 31.871 30.300 -0.628 0.000 1.612 48 R HN -0.478 7.464 8.270 -0.267 0.167 0.546 49 E N 2.848 122.982 120.200 -0.110 0.000 2.392 49 E HA -0.014 4.440 4.350 -0.052 -0.136 0.307 49 E C -1.429 175.155 176.600 -0.027 0.000 1.505 49 E CA -0.772 55.595 56.400 -0.056 0.000 1.716 49 E CB -1.589 28.083 29.700 -0.045 0.000 1.450 49 E HN -0.100 8.190 8.360 -0.118 0.000 0.484 50 Q N -2.736 117.056 119.800 -0.013 0.000 2.407 50 Q HA -0.476 3.879 4.340 0.025 0.000 0.277 50 Q C 0.100 176.107 176.000 0.011 0.000 1.161 50 Q CA 0.915 56.724 55.803 0.010 0.000 0.924 50 Q CB -1.242 27.500 28.738 0.007 0.000 1.318 50 Q HN -0.244 7.939 8.270 -0.021 0.074 0.513 51 G N -0.496 108.309 108.800 0.008 0.000 2.578 51 G HA2 -0.411 3.563 3.960 0.023 0.000 0.313 51 G HA3 -0.411 3.553 3.960 0.007 0.000 0.313 51 G C -0.866 174.038 174.900 0.006 0.000 1.324 51 G CA 1.440 46.547 45.100 0.012 0.000 0.955 51 G HN 0.055 8.313 8.290 -0.002 0.031 0.541 52 T N -1.136 113.423 114.554 0.009 0.000 3.945 52 T HA 0.026 4.379 4.350 0.005 0.000 0.307 52 T C -0.540 174.164 174.700 0.008 0.000 0.891 52 T CA 0.971 63.074 62.100 0.006 0.000 1.223 52 T CB 0.566 69.435 68.868 0.003 0.000 1.008 52 T HN -0.062 8.186 8.240 0.013 0.000 0.465 53 E N 3.328 123.533 120.200 0.009 0.000 3.846 53 E HA 0.289 4.644 4.350 0.008 0.000 0.262 53 E C -0.615 175.991 176.600 0.011 0.000 0.786 53 E CA -0.392 56.013 56.400 0.009 0.000 1.620 53 E CB 0.684 30.388 29.700 0.007 0.000 1.928 53 E HN 0.094 8.460 8.360 0.009 0.000 0.410 54 S N -0.935 114.771 115.700 0.011 0.000 2.794 54 S HA 0.188 4.666 4.470 0.014 0.000 0.244 54 S C -1.177 173.431 174.600 0.012 0.000 1.045 54 S CA -0.272 57.935 58.200 0.012 0.000 1.114 54 S CB 0.875 64.081 63.200 0.010 0.000 1.085 54 S HN -0.154 8.161 8.310 0.009 0.000 0.488 55 R N 2.197 122.705 120.500 0.013 0.000 2.808 55 R HA 0.176 4.524 4.340 0.013 0.000 0.272 55 R C -1.395 174.915 176.300 0.017 0.000 0.995 55 R CA -0.637 55.471 56.100 0.013 0.000 0.917 55 R CB 1.666 31.973 30.300 0.010 0.000 1.217 55 R HN -0.493 7.785 8.270 0.014 0.000 0.471 56 S N 1.668 117.378 115.700 0.018 0.000 2.204 56 S HA 0.366 4.849 4.470 0.023 0.000 0.178 56 S C -0.515 174.096 174.600 0.018 0.000 1.493 56 S CA -0.605 57.608 58.200 0.022 0.000 1.266 56 S CB 0.033 63.250 63.200 0.028 0.000 1.232 56 S HN 0.260 8.579 8.310 0.015 0.000 0.406 57 S N 0.000 115.709 115.700 0.014 0.000 2.498 57 S HA 0.000 4.476 4.470 0.010 0.000 0.327 57 S CA 0.000 58.207 58.200 0.012 0.000 1.107 57 S CB 0.000 63.209 63.200 0.014 0.000 0.593 57 S HN 0.000 8.318 8.310 0.013 0.000 0.517