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 1bdd_1_A DATA FIRST_RESID 1 DATA SEQUENCE TADNKFNKEQ QNAFYEILHL PNLNEEQRNG FIQSLKDDPS QSANLLAEAK DATA SEQUENCE KLNDAQAPKA 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 4.341 4.350 -0.015 0.000 0.228 1 T C 0.000 174.687 174.700 -0.021 0.000 1.109 1 T CA 0.000 62.089 62.100 -0.019 0.000 1.349 1 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 2 A N 2.127 124.932 122.820 -0.025 0.000 5.065 2 A HA -0.409 3.892 4.320 -0.031 0.000 0.353 2 A C -0.165 177.398 177.584 -0.036 0.000 1.666 2 A CA 1.942 53.962 52.037 -0.027 0.000 0.694 2 A CB -0.732 18.258 19.000 -0.016 0.000 1.495 2 A HN -0.128 8.008 8.150 -0.024 0.000 0.410 3 D N 0.295 120.680 120.400 -0.025 0.000 2.828 3 D HA -0.277 4.356 4.640 -0.011 0.000 0.241 3 D C -1.863 174.413 176.300 -0.039 0.000 1.142 3 D CA 0.484 54.469 54.000 -0.025 0.000 0.755 3 D CB -0.626 40.155 40.800 -0.032 0.000 1.014 3 D HN 0.251 8.612 8.370 -0.016 0.000 0.420 4 N N -0.342 118.344 118.700 -0.022 0.000 2.321 4 N HA 0.027 4.721 4.740 -0.077 0.000 0.299 4 N C -0.574 174.961 175.510 0.043 0.000 1.048 4 N CA -0.063 52.973 53.050 -0.023 0.000 0.836 4 N CB 0.784 39.257 38.487 -0.023 0.000 1.269 4 N HN -0.189 8.186 8.380 -0.009 0.000 0.486 5 K N 4.751 125.221 120.400 0.117 0.000 3.529 5 K HA 0.077 4.473 4.320 0.127 0.000 0.163 5 K C -1.964 174.855 176.600 0.366 0.000 1.066 5 K CA 0.554 56.952 56.287 0.183 0.000 0.748 5 K CB 0.542 33.123 32.500 0.136 0.000 0.839 5 K HN 0.327 8.637 8.250 0.101 0.000 0.503 6 F N 1.701 121.649 119.950 -0.004 0.000 2.325 6 F HA 0.179 4.813 4.527 -0.007 -0.111 0.369 6 F C -0.923 174.887 175.800 0.016 0.000 1.095 6 F CA -1.485 56.514 58.000 -0.002 0.000 1.082 6 F CB 0.553 39.543 39.000 -0.016 0.000 1.289 6 F HN -0.104 8.387 8.300 0.318 0.000 0.462 7 N N 2.764 121.487 118.700 0.039 0.000 2.065 7 N HA -0.070 4.709 4.740 0.064 0.000 0.266 7 N C 0.375 175.871 175.510 -0.022 0.000 1.109 7 N CA 0.561 53.631 53.050 0.033 0.000 0.763 7 N CB 1.064 39.581 38.487 0.049 0.000 1.660 7 N HN 0.107 8.540 8.380 -0.048 -0.082 0.603 8 K N -0.094 120.271 120.400 -0.059 0.000 2.259 8 K HA -0.239 4.057 4.320 -0.040 0.000 0.206 8 K C 0.075 176.630 176.600 -0.076 0.000 1.044 8 K CA 2.609 58.855 56.287 -0.069 0.000 0.931 8 K CB -0.023 32.418 32.500 -0.097 0.000 0.726 8 K HN 0.079 8.295 8.250 -0.057 0.000 0.467 9 E N -7.451 112.688 120.200 -0.103 0.000 1.120 9 E HA -0.068 4.462 4.350 -0.027 -0.196 0.204 9 E C 0.494 177.037 176.600 -0.096 0.000 0.979 9 E CA 0.997 57.352 56.400 -0.074 0.000 0.870 9 E CB -0.678 28.974 29.700 -0.080 0.000 4.872 9 E HN -0.190 8.034 8.360 -0.139 0.053 0.591 10 Q N 0.370 120.024 119.800 -0.243 0.000 2.133 10 Q HA -0.415 3.793 4.340 -0.221 0.000 0.208 10 Q C 1.983 177.978 176.000 -0.008 0.000 0.991 10 Q CA 4.229 59.851 55.803 -0.300 0.000 0.867 10 Q CB -1.452 26.634 28.738 -1.088 0.000 0.911 10 Q HN 0.419 8.492 8.270 -0.328 0.000 0.417 11 Q N -1.619 118.224 119.800 0.072 0.000 1.917 11 Q HA -0.301 4.187 4.340 0.247 0.000 0.205 11 Q C 1.855 178.031 176.000 0.293 0.000 0.988 11 Q CA 3.249 59.189 55.803 0.228 0.000 0.851 11 Q CB -1.175 27.710 28.738 0.244 0.000 0.916 11 Q HN 0.458 8.720 8.270 0.007 0.012 0.424 12 N N -0.930 117.914 118.700 0.240 0.000 2.104 12 N HA -0.339 4.619 4.740 0.364 0.000 0.190 12 N C 1.921 177.538 175.510 0.179 0.000 1.024 12 N CA 2.402 55.597 53.050 0.241 0.000 0.853 12 N CB -0.619 37.945 38.487 0.128 0.000 1.008 12 N HN -0.106 8.377 8.380 0.171 0.000 0.424 13 A N 0.439 123.319 122.820 0.101 0.000 1.851 13 A HA -0.340 4.003 4.320 0.038 0.000 0.216 13 A C 1.523 179.150 177.584 0.072 0.000 1.195 13 A CA 2.901 54.970 52.037 0.053 0.000 0.622 13 A CB -0.555 18.443 19.000 -0.003 0.000 0.831 13 A HN 0.377 8.466 8.150 0.078 0.109 0.444 14 F N 0.911 120.816 119.950 -0.075 0.000 2.021 14 F HA -0.526 3.945 4.527 -0.093 0.000 0.297 14 F C 1.418 177.147 175.800 -0.120 0.000 1.152 14 F CA 3.166 61.078 58.000 -0.146 0.000 1.201 14 F CB -0.488 38.331 39.000 -0.302 0.000 0.951 14 F HN -0.191 8.094 8.300 0.176 0.121 0.504 15 Y N -4.119 115.895 120.300 -0.477 0.000 2.348 15 Y HA -0.409 3.506 4.550 -1.059 0.000 0.285 15 Y C 1.971 177.697 175.900 -0.289 0.000 1.173 15 Y CA 2.482 60.240 58.100 -0.570 0.000 1.263 15 Y CB -0.676 37.685 38.460 -0.165 0.000 0.974 15 Y HN -0.588 7.439 8.280 -0.422 0.000 0.547 16 E N -0.812 119.380 120.200 -0.013 0.000 2.022 16 E HA -0.231 4.237 4.350 0.197 0.000 0.190 16 E C 1.899 178.492 176.600 -0.011 0.000 0.973 16 E CA 0.843 57.281 56.400 0.064 0.000 0.816 16 E CB 0.757 30.495 29.700 0.063 0.000 0.781 16 E HN -0.108 8.043 8.360 -0.004 0.207 0.456 17 I N -1.833 118.723 120.570 -0.024 0.000 2.358 17 I HA -0.532 3.667 4.170 0.049 0.000 0.257 17 I C 1.046 177.163 176.117 -0.000 0.000 1.123 17 I CA 2.927 64.243 61.300 0.028 0.000 1.393 17 I CB -0.580 37.463 38.000 0.072 0.000 1.073 17 I HN -0.020 8.179 8.210 -0.018 0.000 0.437 18 L N -5.297 115.799 121.223 -0.213 0.000 2.777 18 L HA -0.131 4.112 4.340 -0.162 0.000 0.244 18 L C -0.478 176.035 176.870 -0.595 0.000 1.235 18 L CA 0.182 54.798 54.840 -0.373 0.000 1.062 18 L CB -2.475 39.232 42.059 -0.586 0.000 1.340 18 L HN -0.715 7.288 8.230 -0.289 0.053 0.439 19 H N -3.733 115.341 119.070 0.006 0.000 3.881 19 H HA 0.069 4.626 4.556 0.002 0.000 0.256 19 H C -0.551 174.789 175.328 0.020 0.000 1.069 19 H CA -0.340 55.711 56.048 0.005 0.000 1.145 19 H CB 2.499 32.258 29.762 -0.005 0.000 1.445 19 H HN -0.938 7.191 8.280 -0.027 0.135 0.700 20 L N 2.495 123.796 121.223 0.130 0.000 2.980 20 L HA -0.082 4.312 4.340 0.089 0.000 0.297 20 L C -0.663 176.255 176.870 0.079 0.000 1.024 20 L CA 0.097 54.996 54.840 0.098 0.000 1.118 20 L CB -0.603 41.520 42.059 0.108 0.000 1.559 20 L HN -0.690 7.607 8.230 0.112 0.000 0.427 21 P HA -0.008 4.444 4.420 0.053 0.000 0.239 21 P C -0.224 177.099 177.300 0.037 0.000 1.184 21 P CA 0.969 64.099 63.100 0.050 0.000 0.760 21 P CB -0.081 31.641 31.700 0.038 0.000 0.884 22 N N -3.983 114.741 118.700 0.040 0.000 2.388 22 N HA 0.086 4.841 4.740 0.026 0.000 0.176 22 N C -0.653 174.876 175.510 0.031 0.000 1.062 22 N CA 0.572 53.642 53.050 0.032 0.000 0.895 22 N CB 1.406 39.913 38.487 0.032 0.000 1.018 22 N HN 0.131 8.464 8.380 0.049 0.077 0.456 23 L N -1.681 119.565 121.223 0.038 0.000 2.286 23 L HA 0.229 4.581 4.340 0.021 0.000 0.265 23 L C -0.870 176.006 176.870 0.010 0.000 1.012 23 L CA -2.093 52.764 54.840 0.027 0.000 0.818 23 L CB 0.684 42.769 42.059 0.043 0.000 1.337 23 L HN -0.715 7.544 8.230 0.048 0.000 0.438 24 N N -1.445 117.250 118.700 -0.009 0.000 2.483 24 N HA -0.009 4.723 4.740 -0.014 0.000 0.269 24 N C 0.504 175.980 175.510 -0.056 0.000 1.209 24 N CA -0.798 52.237 53.050 -0.025 0.000 0.969 24 N CB 0.892 39.362 38.487 -0.028 0.000 1.173 24 N HN -0.009 8.366 8.380 -0.008 0.000 0.475 25 E N -0.744 119.422 120.200 -0.057 0.000 2.371 25 E HA -0.301 3.977 4.350 -0.120 0.000 0.194 25 E C 1.648 178.171 176.600 -0.128 0.000 1.012 25 E CA 2.118 58.462 56.400 -0.093 0.000 0.860 25 E CB -0.007 29.659 29.700 -0.057 0.000 0.811 25 E HN 0.504 8.841 8.360 -0.039 0.000 0.502 26 E N 0.630 120.772 120.200 -0.097 0.000 2.021 26 E HA -0.358 3.941 4.350 -0.085 0.000 0.200 26 E C 2.082 178.589 176.600 -0.154 0.000 1.015 26 E CA 3.185 59.526 56.400 -0.098 0.000 0.824 26 E CB -0.383 29.278 29.700 -0.065 0.000 0.762 26 E HN 0.034 8.319 8.360 -0.071 0.032 0.454 27 Q N -1.367 118.334 119.800 -0.165 0.000 2.016 27 Q HA -0.280 3.954 4.340 -0.176 0.000 0.200 27 Q C 2.236 177.921 176.000 -0.524 0.000 0.978 27 Q CA 2.951 58.619 55.803 -0.225 0.000 0.833 27 Q CB -0.048 28.609 28.738 -0.135 0.000 0.895 27 Q HN -0.620 7.825 8.270 -0.124 -0.249 0.427 28 R N -1.674 118.467 120.500 -0.598 0.000 2.082 28 R HA -0.429 2.254 4.340 -2.762 0.000 0.234 28 R C 2.163 177.807 176.300 -1.094 0.000 1.136 28 R CA 3.411 58.740 56.100 -1.285 0.000 0.935 28 R CB -0.413 29.639 30.300 -0.413 0.000 0.842 28 R HN -0.606 7.462 8.270 -0.337 0.000 0.430 29 N N -1.119 117.317 118.700 -0.440 0.000 2.322 29 N HA -0.286 4.387 4.740 -0.112 0.000 0.189 29 N C 2.034 177.413 175.510 -0.218 0.000 1.012 29 N CA 2.450 55.372 53.050 -0.214 0.000 0.880 29 N CB -0.644 37.775 38.487 -0.114 0.000 0.967 29 N HN 0.242 8.289 8.380 -0.322 0.140 0.439 30 G N -1.700 106.897 108.800 -0.339 0.000 2.511 30 G HA2 -0.328 3.570 3.960 -0.104 0.000 0.216 30 G HA3 -0.328 3.581 3.960 -0.204 -0.071 0.216 30 G C 1.273 176.134 174.900 -0.065 0.000 1.218 30 G CA 2.004 46.989 45.100 -0.192 0.000 0.788 30 G HN -0.722 7.197 8.290 -0.442 0.106 0.560 31 F N 1.186 121.146 119.950 0.016 0.000 2.043 31 F HA -0.415 4.120 4.527 0.014 0.000 0.297 31 F C 2.300 178.115 175.800 0.025 0.000 1.121 31 F CA 2.067 60.078 58.000 0.018 0.000 1.199 31 F CB -1.035 37.976 39.000 0.019 0.000 0.968 31 F HN -0.863 7.037 8.300 -0.667 0.000 0.478 32 I N -3.612 117.242 120.570 0.474 0.000 2.567 32 I HA -0.521 3.796 4.170 0.244 0.000 0.257 32 I C 1.469 177.663 176.117 0.128 0.000 1.184 32 I CA 2.850 64.320 61.300 0.284 0.000 1.451 32 I CB -1.303 36.904 38.000 0.344 0.000 1.089 32 I HN -0.694 7.911 8.210 0.657 0.000 0.441 33 Q N 0.917 120.763 119.800 0.076 0.000 2.248 33 Q HA -0.456 3.898 4.340 0.023 0.000 0.208 33 Q C 2.143 178.160 176.000 0.029 0.000 0.984 33 Q CA 3.371 59.192 55.803 0.029 0.000 0.875 33 Q CB -0.449 28.290 28.738 0.000 0.000 0.910 33 Q HN 0.555 8.612 8.270 0.057 0.248 0.433 34 S N -0.672 115.062 115.700 0.056 0.000 2.425 34 S HA -0.157 4.327 4.470 0.024 0.000 0.225 34 S C 1.985 176.608 174.600 0.037 0.000 1.024 34 S CA 2.741 60.968 58.200 0.045 0.000 0.951 34 S CB -0.177 63.062 63.200 0.064 0.000 0.796 34 S HN -0.192 8.032 8.310 0.089 0.140 0.498 35 L N 2.703 123.959 121.223 0.055 0.000 1.989 35 L HA -0.300 4.090 4.340 0.084 0.000 0.211 35 L C 1.598 178.431 176.870 -0.061 0.000 1.071 35 L CA 3.281 58.141 54.840 0.032 0.000 0.749 35 L CB -0.098 41.977 42.059 0.028 0.000 0.890 35 L HN -0.706 7.440 8.230 0.091 0.139 0.431 36 K N -3.666 116.674 120.400 -0.099 0.000 2.001 36 K HA -0.331 3.862 4.320 -0.213 0.000 0.208 36 K C 2.334 178.878 176.600 -0.094 0.000 1.048 36 K CA 2.371 58.573 56.287 -0.142 0.000 0.932 36 K CB -0.877 31.553 32.500 -0.117 0.000 0.715 36 K HN -0.331 7.883 8.250 -0.061 0.000 0.437 37 D N 0.251 120.619 120.400 -0.053 0.000 2.117 37 D HA -0.173 4.440 4.640 -0.046 0.000 0.197 37 D C -0.064 176.210 176.300 -0.043 0.000 0.987 37 D CA 2.379 56.354 54.000 -0.040 0.000 0.829 37 D CB 0.757 41.545 40.800 -0.020 0.000 0.961 37 D HN -0.558 7.790 8.370 -0.037 0.000 0.460 38 D N -3.343 117.038 120.400 -0.032 0.000 2.429 38 D HA 0.456 5.071 4.640 -0.042 0.000 0.255 38 D C -1.979 174.318 176.300 -0.005 0.000 1.257 38 D CA -2.055 51.931 54.000 -0.024 0.000 0.890 38 D CB 1.608 42.408 40.800 0.000 0.000 1.267 38 D HN 0.075 8.295 8.370 -0.022 0.137 0.521 39 P HA 0.129 4.696 4.420 0.127 -0.071 0.277 39 P C -1.037 176.346 177.300 0.140 0.000 1.617 39 P CA -0.362 62.712 63.100 -0.044 0.000 0.829 39 P CB -1.318 30.087 31.700 -0.491 0.000 1.774 40 S N -0.634 115.152 115.700 0.143 0.000 2.384 40 S HA -0.107 4.468 4.470 0.175 0.000 0.217 40 S C 1.434 176.140 174.600 0.177 0.000 1.041 40 S CA 1.202 59.495 58.200 0.155 0.000 0.948 40 S CB 0.913 64.153 63.200 0.067 0.000 0.872 40 S HN -0.098 8.134 8.310 0.090 0.132 0.512 41 Q N 1.271 121.137 119.800 0.110 0.000 2.201 41 Q HA 0.278 4.630 4.340 0.020 0.000 0.236 41 Q C 0.953 176.966 176.000 0.021 0.000 0.857 41 Q CA -0.735 55.095 55.803 0.044 0.000 1.025 41 Q CB 0.195 28.948 28.738 0.025 0.000 1.124 41 Q HN 0.050 8.377 8.270 0.095 0.000 0.473 42 S N 0.321 116.072 115.700 0.084 0.000 2.392 42 S HA -0.448 4.062 4.470 0.067 0.000 0.232 42 S C 1.358 175.903 174.600 -0.091 0.000 1.041 42 S CA 3.221 61.447 58.200 0.044 0.000 1.026 42 S CB -0.193 63.118 63.200 0.185 0.000 0.845 42 S HN 0.313 8.673 8.310 0.223 0.083 0.465 43 A N 1.707 124.404 122.820 -0.205 0.000 1.858 43 A HA -0.313 3.881 4.320 -0.210 0.000 0.216 43 A C 1.906 179.410 177.584 -0.133 0.000 1.190 43 A CA 2.964 54.878 52.037 -0.206 0.000 0.617 43 A CB -1.120 17.733 19.000 -0.245 0.000 0.827 43 A HN 0.389 8.365 8.150 -0.262 0.017 0.443 44 N N -0.873 117.767 118.700 -0.100 0.000 2.061 44 N HA -0.278 4.414 4.740 -0.080 0.000 0.193 44 N C 2.250 177.703 175.510 -0.094 0.000 1.030 44 N CA 2.651 55.654 53.050 -0.078 0.000 0.856 44 N CB -0.698 37.761 38.487 -0.046 0.000 1.023 44 N HN -0.727 7.596 8.380 -0.095 0.000 0.424 45 L N -2.448 118.724 121.223 -0.084 0.000 2.042 45 L HA -0.415 3.872 4.340 -0.089 0.000 0.210 45 L C 2.021 178.708 176.870 -0.305 0.000 1.076 45 L CA 2.655 57.420 54.840 -0.126 0.000 0.749 45 L CB -0.869 41.172 42.059 -0.030 0.000 0.893 45 L HN -0.627 7.569 8.230 -0.056 0.000 0.432 46 L N -2.304 118.766 121.223 -0.256 0.000 2.051 46 L HA -0.407 3.669 4.340 -0.440 0.000 0.214 46 L C 0.871 177.579 176.870 -0.270 0.000 1.076 46 L CA 3.372 58.035 54.840 -0.295 0.000 0.758 46 L CB -1.058 40.903 42.059 -0.163 0.000 0.890 46 L HN -0.474 7.578 8.230 -0.169 0.077 0.433 47 A N -1.343 121.366 122.820 -0.185 0.000 1.908 47 A HA -0.437 3.812 4.320 -0.118 0.000 0.218 47 A C 2.162 179.657 177.584 -0.149 0.000 1.181 47 A CA 3.265 55.220 52.037 -0.136 0.000 0.627 47 A CB -1.041 17.903 19.000 -0.093 0.000 0.818 47 A HN -0.404 7.553 8.150 -0.160 0.097 0.445 48 E N -1.273 118.822 120.200 -0.174 0.000 2.153 48 E HA -0.294 4.015 4.350 -0.068 0.000 0.194 48 E C 1.897 178.389 176.600 -0.180 0.000 0.988 48 E CA 2.620 58.942 56.400 -0.131 0.000 0.811 48 E CB -0.438 29.214 29.700 -0.081 0.000 0.746 48 E HN -0.598 7.562 8.360 -0.180 0.092 0.466 49 A N -0.090 122.455 122.820 -0.457 0.000 1.826 49 A HA -0.222 4.025 4.320 -0.121 0.000 0.214 49 A C 1.951 179.464 177.584 -0.119 0.000 1.212 49 A CA 3.250 55.026 52.037 -0.435 0.000 0.605 49 A CB -0.669 17.769 19.000 -0.936 0.000 0.861 49 A HN -0.043 7.632 8.150 -0.570 0.133 0.447 50 K N -2.657 117.661 120.400 -0.137 0.000 2.242 50 K HA -0.402 3.904 4.320 -0.024 0.000 0.206 50 K C 2.462 179.047 176.600 -0.026 0.000 1.045 50 K CA 2.681 58.936 56.287 -0.054 0.000 0.930 50 K CB -1.168 31.297 32.500 -0.059 0.000 0.726 50 K HN -0.466 7.658 8.250 -0.211 0.000 0.462 51 K N -1.182 119.197 120.400 -0.036 0.000 2.031 51 K HA -0.182 4.133 4.320 -0.008 0.000 0.205 51 K C 2.131 178.742 176.600 0.019 0.000 1.049 51 K CA 2.989 59.270 56.287 -0.009 0.000 0.939 51 K CB -0.041 32.451 32.500 -0.015 0.000 0.717 51 K HN -0.611 7.478 8.250 -0.071 0.118 0.438 52 L N -1.795 119.454 121.223 0.045 0.000 2.265 52 L HA -0.280 4.098 4.340 0.063 0.000 0.215 52 L C 1.477 178.390 176.870 0.071 0.000 1.117 52 L CA 2.532 57.420 54.840 0.081 0.000 0.782 52 L CB -0.398 41.759 42.059 0.164 0.000 0.914 52 L HN -0.120 8.046 8.230 0.034 0.084 0.441 53 N N -0.193 118.544 118.700 0.062 0.000 2.176 53 N HA -0.232 4.545 4.740 0.062 0.000 0.187 53 N C 1.536 177.066 175.510 0.033 0.000 1.043 53 N CA 3.134 56.216 53.050 0.054 0.000 0.851 53 N CB 0.096 38.614 38.487 0.052 0.000 1.018 53 N HN 0.160 8.425 8.380 0.051 0.145 0.436 54 D N 0.154 120.567 120.400 0.022 0.000 2.218 54 D HA -0.339 4.309 4.640 0.014 0.000 0.194 54 D C 1.788 178.097 176.300 0.016 0.000 1.007 54 D CA 2.948 56.957 54.000 0.014 0.000 0.879 54 D CB -0.497 40.307 40.800 0.007 0.000 0.918 54 D HN -0.005 8.272 8.370 0.018 0.104 0.449 55 A N -1.484 121.348 122.820 0.019 0.000 1.854 55 A HA -0.100 4.228 4.320 0.014 0.000 0.214 55 A C 0.922 178.518 177.584 0.020 0.000 1.192 55 A CA 2.122 54.170 52.037 0.018 0.000 0.611 55 A CB 0.117 19.129 19.000 0.021 0.000 0.832 55 A HN -0.644 7.498 8.150 0.022 0.021 0.442 56 Q N -2.377 117.439 119.800 0.026 0.000 2.247 56 Q HA 0.084 4.436 4.340 0.019 0.000 0.205 56 Q C 0.367 176.381 176.000 0.024 0.000 0.896 56 Q CA -0.371 55.446 55.803 0.024 0.000 0.950 56 Q CB 0.014 28.770 28.738 0.029 0.000 1.054 56 Q HN -0.571 7.718 8.270 0.031 0.000 0.482 57 A N 0.264 123.098 122.820 0.023 0.000 1.855 57 A HA 0.104 4.439 4.320 0.026 0.000 0.213 57 A C -2.135 175.460 177.584 0.017 0.000 1.195 57 A CA 1.339 53.389 52.037 0.022 0.000 0.610 57 A CB -1.163 17.850 19.000 0.022 0.000 0.837 57 A HN 0.010 7.984 8.150 0.022 0.189 0.444 58 P HA 0.022 4.448 4.420 0.010 0.000 0.272 58 P C -0.121 177.185 177.300 0.010 0.000 1.254 58 P CA -0.848 62.258 63.100 0.011 0.000 0.795 58 P CB -0.017 31.688 31.700 0.009 0.000 1.022 59 K N -1.969 118.436 120.400 0.008 0.000 3.277 59 K HA -0.055 4.270 4.320 0.009 0.000 0.280 59 K C -1.180 175.424 176.600 0.007 0.000 1.182 59 K CA -0.132 56.159 56.287 0.008 0.000 1.219 59 K CB -2.540 29.963 32.500 0.006 0.000 1.373 59 K HN 0.272 8.526 8.250 0.007 0.000 0.392 60 A N 0.000 122.825 122.820 0.008 0.000 2.254 60 A HA 0.000 4.324 4.320 0.006 0.000 0.244 60 A CA 0.000 52.041 52.037 0.007 0.000 0.836 60 A CB 0.000 19.004 19.000 0.007 0.000 0.831 60 A HN 0.000 8.040 8.150 0.009 0.115 0.486