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 1ioj_15_A DATA FIRST_RESID 1 DATA SEQUENCE TPDVSSALDK LKEFGNTLED KARELISRIK QSELSAKMRE WFSETFQKVK DATA SEQUENCE EKLKIDS 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 T HA 0.000 4.351 4.350 0.001 0.000 0.228 1 T C 0.000 174.701 174.700 0.002 0.000 1.109 1 T CA 0.000 62.101 62.100 0.001 0.000 1.349 1 T CB 0.000 68.869 68.868 0.001 0.000 0.612 2 P HA 0.185 4.607 4.420 0.003 0.000 0.279 2 P C -1.374 175.927 177.300 0.003 0.000 1.318 2 P CA -0.439 62.663 63.100 0.003 0.000 0.819 2 P CB 0.086 31.788 31.700 0.003 0.000 0.927 3 D N 4.360 124.761 120.400 0.003 0.000 2.317 3 D HA 0.143 4.784 4.640 0.002 0.000 0.234 3 D C -0.924 175.378 176.300 0.003 0.000 1.112 3 D CA 0.039 54.040 54.000 0.002 0.000 0.840 3 D CB 1.278 42.079 40.800 0.002 0.000 1.078 3 D HN 0.166 8.537 8.370 0.003 0.000 0.486 4 V N 3.917 123.833 119.914 0.003 0.000 2.939 4 V HA -0.014 4.110 4.120 0.005 0.000 0.228 4 V C -0.218 175.878 176.094 0.003 0.000 1.162 4 V CA 0.180 62.483 62.300 0.004 0.000 1.222 4 V CB 0.925 32.750 31.823 0.005 0.000 1.053 4 V HN 0.451 8.643 8.190 0.002 0.000 0.504 5 S N 0.042 115.742 115.700 0.001 0.000 3.608 5 S HA -0.295 4.174 4.470 -0.002 0.000 0.382 5 S C -0.791 173.807 174.600 -0.003 0.000 0.945 5 S CA 0.206 58.405 58.200 -0.001 0.000 1.256 5 S CB -0.021 63.178 63.200 -0.002 0.000 0.913 5 S HN -0.056 8.254 8.310 0.001 0.000 0.518 6 S N -2.278 113.421 115.700 -0.002 0.000 3.572 6 S HA -0.179 4.291 4.470 0.000 0.000 0.394 6 S C -0.953 173.648 174.600 0.001 0.000 0.923 6 S CA 0.450 58.648 58.200 -0.003 0.000 1.291 6 S CB -0.158 63.036 63.200 -0.010 0.000 0.914 6 S HN 0.064 8.374 8.310 -0.000 0.000 0.545 7 A N 0.292 123.117 122.820 0.007 0.000 1.983 7 A HA 0.016 4.345 4.320 0.015 0.000 0.207 7 A C 0.703 178.300 177.584 0.022 0.000 1.412 7 A CA 1.276 53.321 52.037 0.014 0.000 0.750 7 A CB 0.433 19.441 19.000 0.013 0.000 1.047 7 A HN -0.167 7.987 8.150 0.007 0.000 0.504 8 L N -1.443 119.791 121.223 0.019 0.000 2.131 8 L HA -0.284 4.071 4.340 0.026 0.000 0.210 8 L C 1.735 178.619 176.870 0.024 0.000 1.092 8 L CA 2.439 57.292 54.840 0.021 0.000 0.759 8 L CB -0.571 41.497 42.059 0.015 0.000 0.903 8 L HN 0.076 8.314 8.230 0.014 0.000 0.435 9 D N -1.490 118.921 120.400 0.018 0.000 2.097 9 D HA -0.288 4.363 4.640 0.018 0.000 0.195 9 D C 1.449 177.764 176.300 0.026 0.000 0.989 9 D CA 3.546 57.556 54.000 0.017 0.000 0.827 9 D CB -0.003 40.801 40.800 0.008 0.000 0.966 9 D HN 0.236 8.582 8.370 0.014 0.032 0.456 10 K N -2.730 117.685 120.400 0.026 0.000 2.031 10 K HA -0.179 4.302 4.320 0.033 -0.141 0.205 10 K C 1.853 178.519 176.600 0.110 0.000 1.049 10 K CA 2.217 58.529 56.287 0.042 0.000 0.939 10 K CB -0.314 32.185 32.500 -0.002 0.000 0.717 10 K HN -0.369 7.892 8.250 0.018 0.000 0.438 11 L N -0.103 121.176 121.223 0.094 0.000 2.141 11 L HA -0.305 4.128 4.340 0.154 0.000 0.209 11 L C 1.166 178.080 176.870 0.074 0.000 1.094 11 L CA 2.479 57.379 54.840 0.102 0.000 0.763 11 L CB -0.155 41.944 42.059 0.067 0.000 0.908 11 L HN -0.349 7.919 8.230 0.065 0.000 0.437 12 K N -1.795 118.639 120.400 0.056 0.000 2.063 12 K HA -0.318 4.019 4.320 0.029 0.000 0.208 12 K C 1.247 177.873 176.600 0.043 0.000 1.048 12 K CA 2.757 59.068 56.287 0.040 0.000 0.928 12 K CB -0.554 31.964 32.500 0.030 0.000 0.713 12 K HN -0.415 7.867 8.250 0.054 0.000 0.442 13 E N -1.456 118.785 120.200 0.068 0.000 2.175 13 E HA -0.090 4.287 4.350 0.044 0.000 0.195 13 E C 1.178 177.842 176.600 0.107 0.000 0.934 13 E CA 0.605 57.048 56.400 0.073 0.000 0.870 13 E CB -0.213 29.529 29.700 0.070 0.000 0.838 13 E HN -0.594 7.817 8.360 0.084 0.000 0.474 14 F N 1.904 121.853 119.950 -0.001 0.000 2.113 14 F HA -0.190 4.337 4.527 -0.001 0.000 0.297 14 F C 1.594 177.394 175.800 -0.001 0.000 1.103 14 F CA 3.521 61.520 58.000 -0.001 0.000 1.248 14 F CB 0.119 39.118 39.000 -0.001 0.000 0.999 14 F HN -0.431 8.018 8.300 0.247 0.000 0.475 15 G N -1.619 107.183 108.800 0.003 0.000 2.421 15 G HA2 -0.477 3.395 3.960 -0.147 0.000 0.216 15 G HA3 -0.477 3.544 3.960 -0.006 -0.064 0.216 15 G C 0.525 175.368 174.900 -0.095 0.000 1.171 15 G CA 1.811 46.865 45.100 -0.076 0.000 0.775 15 G HN -0.510 7.770 8.290 0.138 0.093 0.543 16 N N 0.564 119.234 118.700 -0.050 0.000 2.166 16 N HA -0.180 4.533 4.740 -0.044 0.000 0.186 16 N C 2.080 177.548 175.510 -0.070 0.000 1.019 16 N CA 3.047 56.069 53.050 -0.046 0.000 0.856 16 N CB 0.364 38.841 38.487 -0.017 0.000 0.993 16 N HN -0.633 7.738 8.380 -0.015 0.000 0.426 17 T N 2.772 117.270 114.554 -0.093 0.000 2.643 17 T HA -0.335 3.974 4.350 -0.068 0.000 0.264 17 T C 1.619 176.227 174.700 -0.153 0.000 1.045 17 T CA 4.900 66.935 62.100 -0.109 0.000 1.155 17 T CB -0.134 68.676 68.868 -0.097 0.000 0.863 17 T HN -0.363 7.825 8.240 -0.088 0.000 0.420 18 L N -3.602 117.467 121.223 -0.257 0.000 2.633 18 L HA -0.053 4.179 4.340 -0.179 0.000 0.235 18 L C 1.327 178.113 176.870 -0.140 0.000 1.163 18 L CA 2.487 57.190 54.840 -0.228 0.000 0.859 18 L CB -0.861 40.988 42.059 -0.351 0.000 0.973 18 L HN -0.637 7.374 8.230 -0.365 0.000 0.451 19 E N 0.869 121.003 120.200 -0.111 0.000 2.014 19 E HA -0.341 3.969 4.350 -0.066 0.000 0.190 19 E C 1.372 177.938 176.600 -0.057 0.000 0.980 19 E CA 2.955 59.313 56.400 -0.071 0.000 0.807 19 E CB -0.068 29.598 29.700 -0.057 0.000 0.770 19 E HN -0.717 7.357 8.360 -0.121 0.212 0.451 20 D N -0.316 120.052 120.400 -0.053 0.000 2.144 20 D HA -0.259 4.359 4.640 -0.036 0.000 0.199 20 D C 2.225 178.500 176.300 -0.043 0.000 0.984 20 D CA 3.190 57.165 54.000 -0.042 0.000 0.834 20 D CB 0.215 40.994 40.800 -0.035 0.000 0.955 20 D HN -0.712 7.624 8.370 -0.058 0.000 0.465 21 K N -0.546 119.821 120.400 -0.054 0.000 2.032 21 K HA -0.335 3.961 4.320 -0.039 0.000 0.209 21 K C 1.826 178.400 176.600 -0.045 0.000 1.048 21 K CA 3.293 59.550 56.287 -0.050 0.000 0.927 21 K CB 0.085 32.545 32.500 -0.067 0.000 0.712 21 K HN -0.266 7.944 8.250 -0.067 0.000 0.441 22 A N -1.842 120.947 122.820 -0.051 0.000 1.930 22 A HA -0.209 4.090 4.320 -0.035 0.000 0.217 22 A C 2.366 179.931 177.584 -0.032 0.000 1.175 22 A CA 2.777 54.789 52.037 -0.041 0.000 0.627 22 A CB -0.672 18.300 19.000 -0.046 0.000 0.815 22 A HN -0.604 7.508 8.150 -0.064 0.000 0.443 23 R N -1.746 118.734 120.500 -0.033 0.000 2.073 23 R HA -0.415 3.908 4.340 -0.027 0.000 0.234 23 R C 2.570 178.855 176.300 -0.025 0.000 1.134 23 R CA 3.800 59.883 56.100 -0.028 0.000 0.952 23 R CB -0.126 30.157 30.300 -0.029 0.000 0.850 23 R HN -0.463 7.784 8.270 -0.038 0.000 0.433 24 E N -0.749 119.436 120.200 -0.024 0.000 2.077 24 E HA -0.340 3.999 4.350 -0.019 0.000 0.193 24 E C 2.706 179.296 176.600 -0.016 0.000 0.989 24 E CA 2.821 59.210 56.400 -0.020 0.000 0.800 24 E CB -0.267 29.421 29.700 -0.019 0.000 0.746 24 E HN -0.383 7.961 8.360 -0.028 0.000 0.452 25 L N -0.213 121.000 121.223 -0.017 0.000 2.056 25 L HA -0.264 4.070 4.340 -0.009 0.000 0.207 25 L C 1.616 178.481 176.870 -0.009 0.000 1.078 25 L CA 3.018 57.851 54.840 -0.013 0.000 0.749 25 L CB -0.086 41.964 42.059 -0.015 0.000 0.901 25 L HN -0.507 7.710 8.230 -0.022 0.000 0.433 26 I N -1.353 119.210 120.570 -0.012 0.000 2.226 26 I HA -0.651 3.516 4.170 -0.004 0.000 0.245 26 I C 1.929 178.042 176.117 -0.007 0.000 1.100 26 I CA 4.183 65.478 61.300 -0.009 0.000 1.374 26 I CB -0.383 37.609 38.000 -0.014 0.000 1.057 26 I HN -0.112 8.088 8.210 -0.017 0.000 0.413 27 S N -1.399 114.293 115.700 -0.012 0.000 2.370 27 S HA -0.352 4.109 4.470 -0.014 0.000 0.226 27 S C 1.373 175.972 174.600 -0.001 0.000 1.033 27 S CA 3.215 61.408 58.200 -0.012 0.000 1.011 27 S CB -0.406 62.782 63.200 -0.020 0.000 0.852 27 S HN -0.412 7.888 8.310 -0.016 0.000 0.457 28 R N 0.384 120.884 120.500 -0.000 0.000 2.073 28 R HA -0.234 4.111 4.340 0.007 0.000 0.234 28 R C 1.535 177.843 176.300 0.013 0.000 1.134 28 R CA 2.625 58.729 56.100 0.006 0.000 0.952 28 R CB 0.156 30.457 30.300 0.002 0.000 0.850 28 R HN -0.812 7.456 8.270 -0.004 0.000 0.433 29 I N -1.011 119.566 120.570 0.012 0.000 2.244 29 I HA -0.239 3.941 4.170 0.017 0.000 0.231 29 I C 0.196 176.330 176.117 0.030 0.000 1.065 29 I CA 1.884 63.194 61.300 0.017 0.000 1.358 29 I CB -0.220 37.786 38.000 0.010 0.000 1.130 29 I HN -0.114 8.100 8.210 0.006 0.000 0.411 30 K N -3.512 116.906 120.400 0.030 0.000 3.653 30 K HA -0.299 4.043 4.320 0.035 0.000 0.275 30 K C -1.340 175.297 176.600 0.061 0.000 0.962 30 K CA 0.364 56.680 56.287 0.050 0.000 0.773 30 K CB -2.181 30.365 32.500 0.076 0.000 1.463 30 K HN -0.221 8.040 8.250 0.018 0.000 0.450 31 Q N -4.764 115.060 119.800 0.040 0.000 2.439 31 Q HA -0.361 3.993 4.340 0.023 0.000 0.325 31 Q C -0.894 175.123 176.000 0.029 0.000 1.372 31 Q CA 0.257 56.081 55.803 0.033 0.000 0.909 31 Q CB -1.248 27.513 28.738 0.038 0.000 1.167 31 Q HN 0.185 8.473 8.270 0.029 0.000 0.418 32 S N -1.938 113.777 115.700 0.024 0.000 2.552 32 S HA -0.235 4.249 4.470 0.023 0.000 0.289 32 S C 0.643 175.249 174.600 0.010 0.000 1.304 32 S CA 1.019 59.230 58.200 0.018 0.000 1.063 32 S CB 0.566 63.776 63.200 0.016 0.000 0.848 32 S HN -0.481 7.843 8.310 0.024 0.000 0.499 33 E N 2.962 123.165 120.200 0.006 0.000 4.851 33 E HA -0.313 4.035 4.350 -0.003 0.000 0.191 33 E C -0.544 176.052 176.600 -0.006 0.000 0.953 33 E CA 2.419 58.819 56.400 -0.001 0.000 2.275 33 E CB -1.368 28.332 29.700 -0.000 0.000 1.723 33 E HN 0.446 8.810 8.360 0.007 0.000 0.514 34 L N -0.949 120.272 121.223 -0.003 0.000 2.056 34 L HA -0.063 4.269 4.340 -0.014 0.000 0.207 34 L C 0.549 177.410 176.870 -0.014 0.000 1.078 34 L CA 2.282 57.118 54.840 -0.008 0.000 0.749 34 L CB -0.103 41.955 42.059 -0.001 0.000 0.901 34 L HN -0.309 7.793 8.230 0.003 0.130 0.433 35 S N -1.731 113.968 115.700 -0.002 0.000 2.343 35 S HA -0.023 4.427 4.470 -0.035 0.000 0.155 35 S C 0.813 175.397 174.600 -0.027 0.000 1.261 35 S CA 1.520 59.715 58.200 -0.009 0.000 2.081 35 S CB 0.693 63.918 63.200 0.042 0.000 0.460 35 S HN -0.249 8.065 8.310 0.008 0.000 0.370 36 A N 0.872 123.686 122.820 -0.010 0.000 1.282 36 A HA -0.465 3.857 4.320 0.003 0.000 0.226 36 A C 1.505 179.073 177.584 -0.026 0.000 0.465 36 A CA 2.371 54.401 52.037 -0.011 0.000 1.095 36 A CB -2.017 16.978 19.000 -0.009 0.000 1.470 36 A HN 0.425 8.581 8.150 0.011 0.000 0.723 37 K N -0.842 119.529 120.400 -0.049 0.000 2.097 37 K HA -0.323 3.982 4.320 -0.025 0.000 0.205 37 K C 1.693 178.215 176.600 -0.130 0.000 1.050 37 K CA 2.977 59.226 56.287 -0.064 0.000 0.938 37 K CB 0.053 32.508 32.500 -0.075 0.000 0.718 37 K HN -0.247 7.892 8.250 -0.053 0.080 0.442 38 M N -2.072 117.392 119.600 -0.228 0.000 2.082 38 M HA -0.318 3.752 4.480 -0.683 0.000 0.258 38 M C 2.416 178.368 176.300 -0.578 0.000 1.069 38 M CA 3.324 58.318 55.300 -0.509 0.000 1.102 38 M CB -1.102 31.284 32.600 -0.357 0.000 1.336 38 M HN -0.645 7.548 8.290 -0.161 0.000 0.404 39 R N -2.125 118.288 120.500 -0.144 0.000 2.073 39 R HA -0.330 4.160 4.340 0.251 0.000 0.234 39 R C 2.458 178.792 176.300 0.056 0.000 1.134 39 R CA 3.429 59.563 56.100 0.058 0.000 0.952 39 R CB -0.914 29.438 30.300 0.087 0.000 0.850 39 R HN -0.131 8.088 8.270 -0.085 0.000 0.433 40 E N -0.772 119.444 120.200 0.027 0.000 2.077 40 E HA -0.279 4.101 4.350 0.051 0.000 0.193 40 E C 1.995 178.641 176.600 0.077 0.000 0.989 40 E CA 2.800 59.230 56.400 0.049 0.000 0.800 40 E CB -0.280 29.443 29.700 0.039 0.000 0.746 40 E HN -0.733 7.628 8.360 0.001 0.000 0.452 41 W N 0.906 122.117 121.300 -0.149 0.000 2.363 41 W HA -0.247 4.547 4.660 -0.065 -0.174 0.296 41 W C 2.216 178.696 176.519 -0.065 0.000 1.212 41 W CA 3.495 60.753 57.345 -0.145 0.000 1.260 41 W CB 0.026 29.346 29.460 -0.234 0.000 1.131 41 W HN -0.191 8.056 8.180 0.111 0.000 0.530 42 F N -3.736 116.394 119.950 0.301 0.000 2.216 42 F HA -0.480 4.102 4.527 0.091 0.000 0.300 42 F C 2.453 178.259 175.800 0.011 0.000 1.085 42 F CA 2.446 60.527 58.000 0.135 0.000 1.326 42 F CB -1.063 38.032 39.000 0.158 0.000 1.027 42 F HN -0.138 8.172 8.300 0.017 0.000 0.497 43 S N -0.728 115.071 115.700 0.166 0.000 2.368 43 S HA -0.319 4.242 4.470 0.152 0.000 0.224 43 S C 1.993 176.630 174.600 0.061 0.000 1.029 43 S CA 3.466 61.735 58.200 0.115 0.000 0.988 43 S CB -0.309 62.941 63.200 0.082 0.000 0.838 43 S HN -0.475 7.888 8.310 0.156 0.041 0.462 44 E N 1.524 121.691 120.200 -0.055 0.000 2.038 44 E HA -0.440 3.862 4.350 -0.081 0.000 0.195 44 E C 2.410 178.872 176.600 -0.230 0.000 1.000 44 E CA 3.380 59.690 56.400 -0.150 0.000 0.803 44 E CB -0.115 29.455 29.700 -0.216 0.000 0.750 44 E HN -0.509 7.821 8.360 -0.050 0.000 0.448 45 T N 1.844 116.143 114.554 -0.425 0.000 2.746 45 T HA -0.345 3.767 4.350 -0.397 0.000 0.267 45 T C 1.491 176.120 174.700 -0.118 0.000 1.039 45 T CA 4.637 66.491 62.100 -0.410 0.000 1.142 45 T CB -0.283 68.106 68.868 -0.798 0.000 0.866 45 T HN 0.005 7.903 8.240 -0.570 0.000 0.444 46 F N 1.819 121.685 119.950 -0.139 0.000 2.065 46 F HA -0.451 4.040 4.527 -0.060 0.000 0.298 46 F C 1.050 176.810 175.800 -0.068 0.000 1.112 46 F CA 3.660 61.618 58.000 -0.071 0.000 1.212 46 F CB 0.064 39.046 39.000 -0.029 0.000 0.975 46 F HN -0.673 7.700 8.300 0.121 0.000 0.476 47 Q N -2.503 117.245 119.800 -0.085 0.000 2.124 47 Q HA -0.357 3.818 4.340 -0.276 0.000 0.202 47 Q C 2.786 178.688 176.000 -0.164 0.000 0.977 47 Q CA 2.788 58.497 55.803 -0.157 0.000 0.850 47 Q CB -0.605 28.111 28.738 -0.036 0.000 0.901 47 Q HN -0.396 7.930 8.270 0.093 0.000 0.429 48 K N -0.738 119.578 120.400 -0.139 0.000 2.057 48 K HA -0.238 4.175 4.320 -0.102 -0.155 0.207 48 K C 2.404 178.929 176.600 -0.125 0.000 1.049 48 K CA 2.994 59.208 56.287 -0.122 0.000 0.931 48 K CB -0.096 32.333 32.500 -0.118 0.000 0.714 48 K HN -0.460 7.711 8.250 -0.132 0.000 0.440 49 V N -1.272 118.554 119.914 -0.147 0.000 2.295 49 V HA -0.380 3.679 4.120 -0.100 0.000 0.246 49 V C 1.547 177.535 176.094 -0.177 0.000 1.049 49 V CA 3.513 65.729 62.300 -0.139 0.000 1.024 49 V CB -0.581 31.168 31.823 -0.122 0.000 0.648 49 V HN -0.665 7.429 8.190 -0.160 0.000 0.447 50 K N -0.520 119.711 120.400 -0.281 0.000 2.026 50 K HA -0.414 3.744 4.320 -0.269 0.000 0.208 50 K C 1.355 177.845 176.600 -0.184 0.000 1.048 50 K CA 3.344 59.450 56.287 -0.302 0.000 0.929 50 K CB 0.046 32.219 32.500 -0.545 0.000 0.713 50 K HN -0.413 7.628 8.250 -0.347 0.000 0.439 51 E N -4.271 115.837 120.200 -0.153 0.000 2.209 51 E HA -0.265 4.031 4.350 -0.089 0.000 0.196 51 E C 1.536 178.089 176.600 -0.078 0.000 0.993 51 E CA 2.226 58.567 56.400 -0.099 0.000 0.819 51 E CB -0.320 29.330 29.700 -0.082 0.000 0.745 51 E HN -0.452 7.803 8.360 -0.177 0.000 0.477 52 K N -2.554 117.798 120.400 -0.081 0.000 2.076 52 K HA -0.101 4.188 4.320 -0.051 0.000 0.204 52 K C 0.456 177.022 176.600 -0.058 0.000 1.051 52 K CA 0.226 56.476 56.287 -0.062 0.000 0.949 52 K CB 0.389 32.855 32.500 -0.057 0.000 0.726 52 K HN -0.677 7.356 8.250 -0.102 0.155 0.443 53 L N -1.460 119.720 121.223 -0.071 0.000 2.439 53 L HA -0.226 4.085 4.340 -0.048 0.000 0.269 53 L C -1.060 175.777 176.870 -0.055 0.000 1.179 53 L CA 1.044 55.847 54.840 -0.061 0.000 0.828 53 L CB 0.399 42.414 42.059 -0.074 0.000 1.106 53 L HN -0.650 7.526 8.230 -0.091 0.000 0.467 54 K N -1.175 119.201 120.400 -0.041 0.000 3.157 54 K HA 0.016 4.313 4.320 -0.038 0.000 0.227 54 K C -0.260 176.324 176.600 -0.025 0.000 2.067 54 K CA 0.230 56.497 56.287 -0.034 0.000 1.439 54 K CB 0.392 32.874 32.500 -0.030 0.000 2.372 54 K HN -0.163 8.065 8.250 -0.036 0.000 0.557 55 I N 3.059 123.617 120.570 -0.021 0.000 2.282 55 I HA 0.206 4.368 4.170 -0.015 0.000 0.290 55 I C -0.294 175.813 176.117 -0.016 0.000 1.090 55 I CA -1.163 60.127 61.300 -0.016 0.000 1.231 55 I CB -2.042 35.950 38.000 -0.013 0.000 1.434 55 I HN 0.023 8.220 8.210 -0.022 0.000 0.487 56 D N 6.806 127.197 120.400 -0.015 0.000 2.634 56 D HA 0.104 4.735 4.640 -0.015 0.000 0.262 56 D C -0.393 175.902 176.300 -0.009 0.000 1.354 56 D CA 0.846 54.838 54.000 -0.014 0.000 1.028 56 D CB 1.022 41.812 40.800 -0.016 0.000 1.061 56 D HN 0.466 8.827 8.370 -0.015 0.000 0.387 57 S N 0.000 115.696 115.700 -0.006 0.000 2.498 57 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 57 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 57 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 57 S HN 0.000 8.306 8.310 -0.007 0.000 0.517