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 2b88_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDNKFNKELG WATWEIFNLP NLNGVQVKAF IDSLRDDPSQ SANLLAEAKK DATA SEQUENCE LNDAQAPK 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 V HA 0.000 4.124 4.120 0.006 0.000 0.244 1 V C 0.000 176.101 176.094 0.011 0.000 1.182 1 V CA 0.000 62.303 62.300 0.004 0.000 1.235 1 V CB 0.000 31.825 31.823 0.004 0.000 1.184 2 D N 4.569 124.983 120.400 0.023 0.000 2.596 2 D HA 0.273 4.926 4.640 0.022 0.000 0.234 2 D C -0.865 175.466 176.300 0.052 0.000 1.181 2 D CA -0.461 53.556 54.000 0.029 0.000 0.856 2 D CB 2.539 43.351 40.800 0.021 0.000 1.498 2 D HN 0.014 8.402 8.370 0.029 0.000 0.446 3 N N -1.395 117.334 118.700 0.049 0.000 2.383 3 N HA -0.131 4.663 4.740 0.090 0.000 0.192 3 N C -0.434 175.133 175.510 0.094 0.000 1.141 3 N CA 0.628 53.722 53.050 0.074 0.000 0.851 3 N CB 0.444 38.963 38.487 0.053 0.000 0.976 3 N HN 0.035 8.435 8.380 0.034 0.000 0.465 4 K N 0.187 120.618 120.400 0.052 0.000 2.478 4 K HA 0.259 4.533 4.320 -0.076 0.000 0.236 4 K C -0.567 176.007 176.600 -0.044 0.000 1.021 4 K CA -1.291 54.973 56.287 -0.039 0.000 1.010 4 K CB -0.798 31.660 32.500 -0.071 0.000 1.331 4 K HN -0.281 7.904 8.250 0.044 0.091 0.470 5 F N 2.915 122.879 119.950 0.024 0.000 2.502 5 F HA -0.023 4.780 4.527 0.018 -0.265 0.298 5 F C 0.289 176.116 175.800 0.046 0.000 1.111 5 F CA 0.735 58.751 58.000 0.026 0.000 1.445 5 F CB -0.318 38.695 39.000 0.021 0.000 1.081 5 F HN 0.201 8.605 8.300 0.173 0.000 0.558 6 N N 0.834 119.013 118.700 -0.867 0.000 2.272 6 N HA -0.365 4.094 4.740 -0.468 0.000 0.185 6 N C 1.379 176.815 175.510 -0.124 0.000 1.014 6 N CA 3.619 56.350 53.050 -0.531 0.000 0.870 6 N CB -0.655 37.513 38.487 -0.530 0.000 0.975 6 N HN 0.138 7.763 8.380 -1.177 0.050 0.433 7 K N -0.497 119.863 120.400 -0.067 0.000 2.103 7 K HA -0.389 3.968 4.320 0.061 0.000 0.207 7 K C 2.363 179.060 176.600 0.161 0.000 1.048 7 K CA 3.251 59.569 56.287 0.052 0.000 0.930 7 K CB -0.193 32.330 32.500 0.038 0.000 0.716 7 K HN -0.639 7.502 8.250 -0.122 0.035 0.444 8 E N -1.541 118.744 120.200 0.141 0.000 2.150 8 E HA -0.250 4.231 4.350 0.218 0.000 0.193 8 E C 2.204 178.978 176.600 0.290 0.000 0.985 8 E CA 3.142 59.664 56.400 0.204 0.000 0.814 8 E CB -0.512 29.272 29.700 0.139 0.000 0.752 8 E HN -0.504 7.898 8.360 0.095 0.015 0.466 9 L N -1.298 120.052 121.223 0.212 0.000 2.156 9 L HA -0.184 4.277 4.340 0.202 0.000 0.208 9 L C 1.994 178.996 176.870 0.219 0.000 1.095 9 L CA 3.177 58.135 54.840 0.195 0.000 0.770 9 L CB -0.495 41.650 42.059 0.142 0.000 0.914 9 L HN -0.701 7.491 8.230 0.156 0.132 0.439 10 G N -1.892 107.046 108.800 0.230 0.000 2.448 10 G HA2 -0.288 3.805 3.960 0.222 0.000 0.218 10 G HA3 -0.288 3.796 3.960 0.207 0.000 0.218 10 G C 0.803 175.952 174.900 0.415 0.000 1.135 10 G CA 1.671 46.924 45.100 0.255 0.000 0.784 10 G HN -0.191 8.098 8.290 0.199 0.121 0.543 11 W N 2.889 124.360 121.300 0.284 0.000 2.408 11 W HA -0.316 4.817 4.660 0.789 0.000 0.311 11 W C 0.986 177.632 176.519 0.212 0.000 1.190 11 W CA 4.180 61.789 57.345 0.441 0.000 1.321 11 W CB 0.418 30.039 29.460 0.268 0.000 1.143 11 W HN -0.311 8.054 8.180 0.519 0.126 0.501 12 A N -2.801 120.223 122.820 0.339 0.000 1.968 12 A HA -0.333 3.867 4.320 -0.199 0.000 0.217 12 A C 1.993 179.508 177.584 -0.114 0.000 1.169 12 A CA 3.102 55.158 52.037 0.033 0.000 0.638 12 A CB -0.686 18.418 19.000 0.172 0.000 0.812 12 A HN 0.549 8.890 8.150 0.496 0.107 0.446 13 T N 1.490 116.078 114.554 0.057 0.000 2.684 13 T HA -0.320 3.999 4.350 -0.052 0.000 0.267 13 T C 1.430 176.215 174.700 0.141 0.000 1.036 13 T CA 5.915 68.059 62.100 0.075 0.000 1.148 13 T CB -0.049 68.942 68.868 0.205 0.000 0.863 13 T HN -0.167 8.170 8.240 0.161 0.000 0.436 14 W N 1.145 122.492 121.300 0.078 0.000 2.388 14 W HA -0.298 4.507 4.660 0.242 0.000 0.294 14 W C 1.000 177.498 176.519 -0.035 0.000 1.212 14 W CA 3.038 60.426 57.345 0.072 0.000 1.271 14 W CB -0.699 28.743 29.460 -0.029 0.000 1.126 14 W HN -0.703 7.699 8.180 0.370 0.000 0.535 15 E N -0.883 118.341 120.200 -1.627 0.000 2.058 15 E HA -0.379 2.825 4.350 -1.910 0.000 0.194 15 E C 2.181 178.364 176.600 -0.695 0.000 0.997 15 E CA 3.034 58.494 56.400 -1.565 0.000 0.801 15 E CB -0.385 28.428 29.700 -1.479 0.000 0.746 15 E HN -0.800 6.658 8.360 -1.401 0.061 0.450 16 I N -1.755 118.533 120.570 -0.470 0.000 2.252 16 I HA -0.400 3.589 4.170 -0.302 0.000 0.245 16 I C 2.057 178.080 176.117 -0.157 0.000 1.102 16 I CA 3.605 64.729 61.300 -0.293 0.000 1.385 16 I CB 0.276 38.127 38.000 -0.249 0.000 1.064 16 I HN 0.222 8.036 8.210 -0.480 0.108 0.414 17 F N -2.143 117.728 119.950 -0.131 0.000 2.408 17 F HA -0.244 4.279 4.527 -0.006 0.000 0.300 17 F C 0.867 176.631 175.800 -0.060 0.000 1.090 17 F CA 1.973 59.944 58.000 -0.047 0.000 1.427 17 F CB -0.486 38.519 39.000 0.007 0.000 1.070 17 F HN -0.080 8.107 8.300 -0.087 0.060 0.549 18 N N -2.435 116.288 118.700 0.037 0.000 2.434 18 N HA -0.052 4.737 4.740 0.082 0.000 0.196 18 N C -0.759 174.741 175.510 -0.015 0.000 1.183 18 N CA 0.287 53.341 53.050 0.007 0.000 0.849 18 N CB 0.110 38.546 38.487 -0.084 0.000 0.992 18 N HN -0.509 7.616 8.380 -0.125 0.181 0.460 19 L N 0.679 121.901 121.223 -0.003 0.000 2.290 19 L HA 0.342 4.659 4.340 -0.038 0.000 0.284 19 L C -0.788 176.098 176.870 0.027 0.000 1.078 19 L CA -2.259 52.574 54.840 -0.013 0.000 0.815 19 L CB 0.024 42.064 42.059 -0.031 0.000 1.162 19 L HN -0.679 7.451 8.230 0.032 0.119 0.435 20 P HA 0.050 4.489 4.420 0.032 0.000 0.242 20 P C -0.808 176.509 177.300 0.028 0.000 1.197 20 P CA 0.955 64.069 63.100 0.024 0.000 0.765 20 P CB 0.204 31.912 31.700 0.013 0.000 0.936 21 N N -4.952 113.766 118.700 0.031 0.000 2.145 21 N HA 0.064 4.823 4.740 0.033 0.000 0.219 21 N C -0.969 174.573 175.510 0.053 0.000 1.266 21 N CA -0.364 52.707 53.050 0.035 0.000 0.902 21 N CB 2.207 40.708 38.487 0.024 0.000 1.078 21 N HN 0.274 8.827 8.380 0.027 -0.157 0.513 22 L N 0.852 122.118 121.223 0.071 0.000 2.472 22 L HA -0.088 4.310 4.340 0.096 0.000 0.260 22 L C -1.170 175.763 176.870 0.105 0.000 1.209 22 L CA 0.026 54.925 54.840 0.098 0.000 0.817 22 L CB 0.764 42.895 42.059 0.120 0.000 1.106 22 L HN -0.374 7.895 8.230 0.065 0.000 0.479 23 N N -2.117 116.641 118.700 0.096 0.000 2.380 23 N HA 0.083 4.891 4.740 0.114 0.000 0.290 23 N C 0.705 176.286 175.510 0.117 0.000 1.236 23 N CA -1.371 51.737 53.050 0.097 0.000 0.780 23 N CB 1.833 40.353 38.487 0.055 0.000 1.438 23 N HN -0.243 8.186 8.380 0.082 0.000 0.491 24 G N -1.464 107.425 108.800 0.149 0.000 2.517 24 G HA2 -0.301 3.868 3.960 0.349 0.000 0.222 24 G HA3 -0.301 3.754 3.960 0.159 0.000 0.222 24 G C 1.362 176.297 174.900 0.059 0.000 1.109 24 G CA 2.072 47.281 45.100 0.181 0.000 0.746 24 G HN 0.480 8.847 8.290 0.128 0.000 0.576 25 V N 2.518 122.437 119.914 0.009 0.000 2.283 25 V HA -0.324 3.766 4.120 -0.050 0.000 0.243 25 V C 1.946 177.952 176.094 -0.146 0.000 1.039 25 V CA 2.518 64.786 62.300 -0.053 0.000 1.016 25 V CB -0.154 31.644 31.823 -0.042 0.000 0.650 25 V HN -0.370 7.860 8.190 0.027 -0.023 0.449 26 Q N -0.286 119.431 119.800 -0.138 0.000 2.079 26 Q HA -0.321 3.747 4.340 -0.453 0.000 0.200 26 Q C 2.744 178.509 176.000 -0.393 0.000 0.974 26 Q CA 3.382 59.016 55.803 -0.280 0.000 0.840 26 Q CB 0.169 28.889 28.738 -0.030 0.000 0.898 26 Q HN -0.084 8.558 8.270 -0.057 -0.406 0.430 27 V N 0.343 120.163 119.914 -0.158 0.000 2.255 27 V HA -0.641 3.498 4.120 0.032 0.000 0.247 27 V C 1.618 177.494 176.094 -0.364 0.000 1.051 27 V CA 5.378 67.514 62.300 -0.273 0.000 1.018 27 V CB -0.265 31.115 31.823 -0.740 0.000 0.641 27 V HN 0.368 8.513 8.190 -0.076 0.000 0.445 28 K N -1.030 119.195 120.400 -0.292 0.000 2.103 28 K HA -0.399 3.822 4.320 -0.165 0.000 0.207 28 K C 1.948 178.418 176.600 -0.216 0.000 1.048 28 K CA 3.398 59.574 56.287 -0.185 0.000 0.930 28 K CB -0.557 31.896 32.500 -0.077 0.000 0.716 28 K HN -0.656 7.464 8.250 -0.217 0.000 0.444 29 A N -0.045 122.554 122.820 -0.368 0.000 1.902 29 A HA -0.174 4.112 4.320 -0.282 -0.136 0.217 29 A C 2.160 179.490 177.584 -0.422 0.000 1.181 29 A CA 2.905 54.665 52.037 -0.461 0.000 0.623 29 A CB -0.674 17.893 19.000 -0.723 0.000 0.818 29 A HN -0.418 7.363 8.150 -0.409 0.124 0.443 30 F N -2.484 117.399 119.950 -0.112 0.000 2.206 30 F HA -0.146 4.338 4.527 -0.072 0.000 0.298 30 F C 2.158 177.899 175.800 -0.098 0.000 1.090 30 F CA 1.626 59.561 58.000 -0.107 0.000 1.323 30 F CB -0.767 38.146 39.000 -0.145 0.000 1.028 30 F HN -0.439 7.345 8.300 -0.696 0.098 0.492 31 I N -0.584 119.980 120.570 -0.010 0.000 2.361 31 I HA -0.390 3.791 4.170 0.019 0.000 0.251 31 I C 2.023 178.150 176.117 0.016 0.000 1.133 31 I CA 0.471 61.762 61.300 -0.016 0.000 1.413 31 I CB -2.041 35.917 38.000 -0.069 0.000 1.073 31 I HN 0.726 8.671 8.210 -0.101 0.204 0.424 32 D N 0.800 121.188 120.400 -0.021 0.000 2.117 32 D HA -0.181 4.466 4.640 0.011 0.000 0.198 32 D C 2.931 179.243 176.300 0.020 0.000 0.982 32 D CA 3.247 57.242 54.000 -0.008 0.000 0.828 32 D CB -0.739 40.032 40.800 -0.048 0.000 0.967 32 D HN 0.537 8.627 8.370 -0.072 0.237 0.464 33 S N 1.000 116.718 115.700 0.031 0.000 2.399 33 S HA -0.258 4.418 4.470 0.040 -0.182 0.231 33 S C 1.863 176.508 174.600 0.075 0.000 1.022 33 S CA 2.970 61.206 58.200 0.060 0.000 0.983 33 S CB -0.156 63.110 63.200 0.110 0.000 0.803 33 S HN -0.113 8.026 8.310 0.015 0.180 0.480 34 L N 0.656 121.933 121.223 0.090 0.000 2.012 34 L HA -0.242 4.294 4.340 0.114 -0.128 0.210 34 L C 2.046 178.991 176.870 0.124 0.000 1.073 34 L CA 3.013 57.919 54.840 0.111 0.000 0.748 34 L CB -0.770 41.360 42.059 0.118 0.000 0.891 34 L HN -0.076 8.079 8.230 0.085 0.126 0.431 35 R N -2.647 117.920 120.500 0.111 0.000 2.092 35 R HA -0.301 4.158 4.340 0.199 0.000 0.231 35 R C 2.295 178.639 176.300 0.075 0.000 1.119 35 R CA 2.762 58.938 56.100 0.127 0.000 0.970 35 R CB -0.313 30.047 30.300 0.100 0.000 0.864 35 R HN -0.748 7.491 8.270 0.090 0.084 0.440 36 D N -2.975 117.453 120.400 0.048 0.000 2.264 36 D HA -0.136 4.508 4.640 0.006 0.000 0.208 36 D C 0.094 176.398 176.300 0.008 0.000 0.966 36 D CA 2.417 56.428 54.000 0.019 0.000 0.864 36 D CB 0.559 41.370 40.800 0.019 0.000 0.933 36 D HN -0.542 7.764 8.370 0.054 0.096 0.499 37 D N -3.630 116.789 120.400 0.031 0.000 2.369 37 D HA 0.314 4.949 4.640 -0.008 0.000 0.212 37 D C -2.365 173.973 176.300 0.064 0.000 1.326 37 D CA -1.704 52.310 54.000 0.023 0.000 0.933 37 D CB 2.053 42.864 40.800 0.017 0.000 1.516 37 D HN -0.456 7.782 8.370 0.056 0.166 0.557 38 P HA 0.063 4.658 4.420 0.172 -0.072 0.222 38 P C 0.771 178.126 177.300 0.093 0.000 1.153 38 P CA 1.019 64.207 63.100 0.148 0.000 0.798 38 P CB 1.128 32.985 31.700 0.262 0.000 0.796 39 S N -1.907 113.822 115.700 0.049 0.000 2.428 39 S HA -0.238 4.235 4.470 0.005 0.000 0.230 39 S C 2.035 176.645 174.600 0.016 0.000 1.014 39 S CA 2.807 61.017 58.200 0.016 0.000 0.957 39 S CB -0.600 62.600 63.200 -0.000 0.000 0.784 39 S HN -0.320 8.127 8.310 0.037 -0.114 0.499 40 Q N -0.020 119.799 119.800 0.031 0.000 2.488 40 Q HA -0.059 4.292 4.340 0.018 0.000 0.211 40 Q C 1.690 177.720 176.000 0.049 0.000 0.967 40 Q CA 1.066 56.888 55.803 0.032 0.000 0.926 40 Q CB -0.520 28.239 28.738 0.036 0.000 0.992 40 Q HN -0.456 8.032 8.270 0.037 -0.195 0.506 41 S N 0.833 116.580 115.700 0.079 0.000 2.399 41 S HA -0.472 4.070 4.470 0.120 0.000 0.235 41 S C 1.152 175.828 174.600 0.127 0.000 1.063 41 S CA 3.892 62.170 58.200 0.130 0.000 1.070 41 S CB -0.766 62.563 63.200 0.215 0.000 0.904 41 S HN -0.404 7.772 8.310 0.077 0.181 0.456 42 A N 0.808 123.689 122.820 0.101 0.000 1.930 42 A HA -0.320 4.110 4.320 0.184 0.000 0.217 42 A C 1.901 179.493 177.584 0.013 0.000 1.175 42 A CA 2.672 54.764 52.037 0.092 0.000 0.627 42 A CB -0.684 18.343 19.000 0.044 0.000 0.815 42 A HN -0.073 8.099 8.150 0.060 0.014 0.443 43 N N -0.875 117.825 118.700 0.000 0.000 2.216 43 N HA -0.167 4.552 4.740 -0.035 0.000 0.183 43 N C 2.081 177.550 175.510 -0.068 0.000 1.017 43 N CA 2.487 55.522 53.050 -0.026 0.000 0.861 43 N CB -0.211 38.274 38.487 -0.004 0.000 0.986 43 N HN 0.041 8.297 8.380 0.016 0.133 0.428 44 L N -0.671 120.525 121.223 -0.044 0.000 2.083 44 L HA -0.317 3.996 4.340 -0.044 0.000 0.209 44 L C 2.073 178.747 176.870 -0.327 0.000 1.083 44 L CA 3.122 57.911 54.840 -0.084 0.000 0.752 44 L CB -0.571 41.520 42.059 0.054 0.000 0.899 44 L HN 0.521 8.564 8.230 0.000 0.188 0.433 45 L N -1.217 119.884 121.223 -0.204 0.000 2.046 45 L HA -0.313 3.830 4.340 -0.328 0.000 0.208 45 L C 2.222 178.914 176.870 -0.296 0.000 1.077 45 L CA 2.393 57.080 54.840 -0.255 0.000 0.747 45 L CB -1.870 40.120 42.059 -0.116 0.000 0.896 45 L HN 0.281 8.250 8.230 -0.088 0.208 0.432 46 A N -0.505 122.191 122.820 -0.206 0.000 1.877 46 A HA -0.343 3.891 4.320 -0.144 0.000 0.216 46 A C 2.472 179.910 177.584 -0.243 0.000 1.186 46 A CA 3.560 55.494 52.037 -0.172 0.000 0.620 46 A CB -0.874 18.067 19.000 -0.098 0.000 0.822 46 A HN 0.260 8.101 8.150 -0.148 0.221 0.443 47 E N -1.914 118.091 120.200 -0.324 0.000 2.153 47 E HA -0.304 3.940 4.350 -0.176 0.000 0.194 47 E C 2.476 178.604 176.600 -0.787 0.000 0.988 47 E CA 2.515 58.688 56.400 -0.379 0.000 0.811 47 E CB -0.524 29.033 29.700 -0.239 0.000 0.746 47 E HN 0.612 8.606 8.360 -0.288 0.193 0.466 48 A N 0.298 122.410 122.820 -1.180 0.000 1.898 48 A HA -0.244 3.132 4.320 -1.573 0.000 0.216 48 A C 2.213 179.542 177.584 -0.424 0.000 1.181 48 A CA 3.371 54.739 52.037 -1.114 0.000 0.620 48 A CB -0.742 17.762 19.000 -0.827 0.000 0.819 48 A HN 0.423 7.768 8.150 -0.948 0.237 0.442 49 K N -1.697 118.512 120.400 -0.318 0.000 2.097 49 K HA -0.272 3.960 4.320 -0.147 0.000 0.206 49 K C 2.777 179.303 176.600 -0.123 0.000 1.049 49 K CA 2.270 58.452 56.287 -0.175 0.000 0.933 49 K CB -0.788 31.628 32.500 -0.140 0.000 0.717 49 K HN 0.396 8.231 8.250 -0.359 0.199 0.442 50 K N 0.110 120.426 120.400 -0.139 0.000 2.057 50 K HA -0.258 4.033 4.320 -0.049 0.000 0.206 50 K C 2.584 179.173 176.600 -0.019 0.000 1.050 50 K CA 3.228 59.475 56.287 -0.067 0.000 0.935 50 K CB -0.089 32.377 32.500 -0.056 0.000 0.715 50 K HN -0.029 7.889 8.250 -0.207 0.207 0.439 51 L N -0.529 120.692 121.223 -0.004 0.000 2.072 51 L HA -0.261 4.142 4.340 0.105 0.000 0.205 51 L C 1.929 178.834 176.870 0.057 0.000 1.079 51 L CA 2.463 57.366 54.840 0.105 0.000 0.752 51 L CB -1.017 41.248 42.059 0.343 0.000 0.906 51 L HN 0.246 8.212 8.230 -0.105 0.202 0.436 52 N N -0.252 118.454 118.700 0.011 0.000 2.084 52 N HA -0.397 4.359 4.740 0.027 0.000 0.190 52 N C 1.823 177.332 175.510 -0.000 0.000 1.030 52 N CA 3.606 56.658 53.050 0.004 0.000 0.849 52 N CB 0.074 38.542 38.487 -0.032 0.000 1.012 52 N HN 0.486 8.720 8.380 -0.038 0.123 0.423 53 D N -1.019 119.373 120.400 -0.014 0.000 2.144 53 D HA -0.264 4.370 4.640 -0.010 0.000 0.199 53 D C 2.053 178.354 176.300 0.002 0.000 0.984 53 D CA 3.316 57.310 54.000 -0.010 0.000 0.834 53 D CB 0.181 40.969 40.800 -0.019 0.000 0.955 53 D HN 0.175 8.409 8.370 -0.029 0.119 0.465 54 A N -1.308 121.518 122.820 0.011 0.000 1.969 54 A HA -0.101 4.226 4.320 0.013 0.000 0.218 54 A C 1.934 179.530 177.584 0.020 0.000 1.169 54 A CA 2.642 54.690 52.037 0.018 0.000 0.635 54 A CB -0.414 18.604 19.000 0.030 0.000 0.810 54 A HN -0.293 7.661 8.150 0.011 0.203 0.445 55 Q N -4.979 114.836 119.800 0.024 0.000 2.360 55 Q HA -0.024 4.330 4.340 0.022 0.000 0.202 55 Q C -0.985 175.026 176.000 0.018 0.000 0.915 55 Q CA -0.703 55.114 55.803 0.024 0.000 0.943 55 Q CB 0.721 29.480 28.738 0.035 0.000 1.064 55 Q HN 0.033 8.093 8.270 0.027 0.226 0.511 56 A N 0.726 123.553 122.820 0.012 0.000 2.346 56 A HA 0.047 4.544 4.320 0.009 -0.172 0.252 56 A C -1.308 176.280 177.584 0.007 0.000 1.089 56 A CA -1.238 50.804 52.037 0.008 0.000 0.797 56 A CB -0.788 18.213 19.000 0.002 0.000 1.047 56 A HN -0.755 7.182 8.150 0.011 0.219 0.494 57 P HA 0.163 4.587 4.420 0.007 0.000 0.258 57 P C -1.192 176.110 177.300 0.004 0.000 1.559 57 P CA -0.499 62.604 63.100 0.006 0.000 0.855 57 P CB -1.656 30.047 31.700 0.006 0.000 1.594 58 K N 0.000 120.402 120.400 0.004 0.000 2.780 58 K HA 0.000 4.321 4.320 0.002 0.000 0.191 58 K CA 0.000 56.289 56.287 0.003 0.000 0.838 58 K CB 0.000 32.501 32.500 0.002 0.000 1.064 58 K HN 0.000 8.117 8.250 0.005 0.136 0.543