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 2b87_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 4.134 4.120 0.024 0.000 0.244 1 V C 0.000 176.135 176.094 0.069 0.000 1.182 1 V CA 0.000 62.318 62.300 0.029 0.000 1.235 1 V CB 0.000 31.828 31.823 0.008 0.000 1.184 2 D N 0.153 120.599 120.400 0.077 0.000 2.178 2 D HA -0.245 4.467 4.640 0.121 0.000 0.201 2 D C 0.730 177.187 176.300 0.261 0.000 0.980 2 D CA 2.586 56.665 54.000 0.132 0.000 0.842 2 D CB -0.318 40.541 40.800 0.099 0.000 0.948 2 D HN 0.505 8.906 8.370 0.052 0.000 0.472 3 N N -0.798 117.986 118.700 0.141 0.000 2.370 3 N HA 0.001 4.773 4.740 0.053 0.000 0.198 3 N C 0.441 175.894 175.510 -0.095 0.000 1.156 3 N CA -0.106 52.948 53.050 0.008 0.000 0.839 3 N CB -0.446 37.993 38.487 -0.080 0.000 0.989 3 N HN -0.026 8.380 8.380 0.074 0.018 0.468 4 K N 1.805 122.248 120.400 0.073 0.000 2.063 4 K HA -0.400 3.909 4.320 -0.018 0.000 0.208 4 K C 1.270 177.894 176.600 0.040 0.000 1.048 4 K CA 3.649 59.963 56.287 0.045 0.000 0.928 4 K CB -0.085 32.471 32.500 0.093 0.000 0.713 4 K HN -0.268 7.866 8.250 0.148 0.205 0.442 5 F N -3.990 115.971 119.950 0.017 0.000 2.171 5 F HA -0.235 4.451 4.527 0.037 -0.137 0.300 5 F C 1.726 177.548 175.800 0.036 0.000 1.090 5 F CA 2.137 60.155 58.000 0.029 0.000 1.293 5 F CB -1.415 37.601 39.000 0.026 0.000 1.013 5 F HN -0.231 8.411 8.300 0.570 0.000 0.486 6 N N 0.294 118.176 118.700 -1.364 0.000 2.120 6 N HA -0.390 3.868 4.740 -0.805 0.000 0.188 6 N C 1.784 177.079 175.510 -0.358 0.000 1.024 6 N CA 2.988 55.486 53.050 -0.920 0.000 0.852 6 N CB -0.349 37.609 38.487 -0.882 0.000 1.003 6 N HN -0.221 7.006 8.380 -1.752 0.102 0.424 7 K N 0.110 120.343 120.400 -0.278 0.000 2.057 7 K HA -0.369 3.849 4.320 -0.171 0.000 0.207 7 K C 2.481 179.059 176.600 -0.035 0.000 1.049 7 K CA 3.713 59.905 56.287 -0.158 0.000 0.931 7 K CB 0.036 32.444 32.500 -0.153 0.000 0.714 7 K HN 0.183 8.165 8.250 -0.329 0.070 0.440 8 E N -0.309 119.893 120.200 0.003 0.000 2.107 8 E HA -0.303 4.165 4.350 0.197 0.000 0.191 8 E C 2.084 178.766 176.600 0.137 0.000 0.982 8 E CA 2.984 59.455 56.400 0.118 0.000 0.809 8 E CB 0.054 29.822 29.700 0.113 0.000 0.756 8 E HN 0.313 8.453 8.360 -0.048 0.191 0.459 9 L N 0.935 122.196 121.223 0.065 0.000 2.079 9 L HA -0.266 4.144 4.340 0.116 0.000 0.210 9 L C 1.474 178.409 176.870 0.108 0.000 1.081 9 L CA 3.408 58.297 54.840 0.082 0.000 0.752 9 L CB -0.353 41.723 42.059 0.029 0.000 0.896 9 L HN 0.703 8.717 8.230 -0.015 0.207 0.433 10 G N -2.244 106.612 108.800 0.094 0.000 2.394 10 G HA2 -0.298 3.740 3.960 0.131 0.000 0.215 10 G HA3 -0.298 3.720 3.960 0.098 0.000 0.215 10 G C 0.625 175.740 174.900 0.359 0.000 1.165 10 G CA 1.744 46.938 45.100 0.156 0.000 0.784 10 G HN 0.244 8.356 8.290 0.029 0.195 0.535 11 W N 2.424 123.730 121.300 0.010 0.000 2.379 11 W HA -0.394 4.314 4.660 0.080 0.000 0.307 11 W C 1.328 177.925 176.519 0.130 0.000 1.200 11 W CA 1.963 59.344 57.345 0.060 0.000 1.297 11 W CB 0.789 30.256 29.460 0.011 0.000 1.140 11 W HN 0.003 8.211 8.180 0.356 0.186 0.507 12 A N -1.685 121.248 122.820 0.189 0.000 1.940 12 A HA -0.345 4.097 4.320 -0.026 -0.138 0.219 12 A C 1.821 179.436 177.584 0.053 0.000 1.176 12 A CA 3.144 55.214 52.037 0.055 0.000 0.631 12 A CB -0.841 18.203 19.000 0.074 0.000 0.814 12 A HN 0.909 9.083 8.150 0.247 0.125 0.446 13 T N 1.121 115.756 114.554 0.135 0.000 2.684 13 T HA -0.450 4.005 4.350 0.175 0.000 0.267 13 T C 1.457 176.263 174.700 0.177 0.000 1.036 13 T CA 5.398 67.600 62.100 0.169 0.000 1.148 13 T CB -0.094 68.880 68.868 0.177 0.000 0.863 13 T HN -0.620 7.713 8.240 0.166 0.006 0.436 14 W N 2.253 123.483 121.300 -0.116 0.000 2.379 14 W HA -0.372 4.189 4.660 -0.166 0.000 0.307 14 W C 1.613 177.951 176.519 -0.302 0.000 1.200 14 W CA 3.598 60.785 57.345 -0.263 0.000 1.297 14 W CB 0.306 29.419 29.460 -0.579 0.000 1.140 14 W HN -0.017 8.249 8.180 0.286 0.085 0.507 15 E N -1.749 118.283 120.200 -0.279 0.000 2.110 15 E HA -0.418 3.730 4.350 -0.337 0.000 0.193 15 E C 1.821 178.316 176.600 -0.175 0.000 0.988 15 E CA 3.113 59.333 56.400 -0.300 0.000 0.804 15 E CB -0.146 29.366 29.700 -0.314 0.000 0.745 15 E HN 0.148 8.216 8.360 -0.302 0.111 0.458 16 I N -2.271 118.245 120.570 -0.090 0.000 2.315 16 I HA -0.348 3.762 4.170 -0.100 0.000 0.248 16 I C 2.238 178.350 176.117 -0.008 0.000 1.117 16 I CA 3.356 64.633 61.300 -0.038 0.000 1.404 16 I CB 0.229 38.261 38.000 0.053 0.000 1.071 16 I HN -0.085 8.079 8.210 -0.059 0.011 0.419 17 F N 0.417 120.244 119.950 -0.205 0.000 2.171 17 F HA -0.303 4.112 4.527 -0.188 0.000 0.300 17 F C 0.716 176.287 175.800 -0.383 0.000 1.090 17 F CA 2.965 60.787 58.000 -0.298 0.000 1.293 17 F CB 0.346 39.071 39.000 -0.458 0.000 1.013 17 F HN -0.025 8.134 8.300 0.116 0.211 0.486 18 N N -2.947 115.598 118.700 -0.257 0.000 2.336 18 N HA -0.000 4.574 4.740 -0.276 0.000 0.189 18 N C -0.664 174.741 175.510 -0.175 0.000 1.113 18 N CA 0.253 53.139 53.050 -0.273 0.000 0.858 18 N CB 0.302 38.596 38.487 -0.322 0.000 0.970 18 N HN 0.013 8.019 8.380 -0.261 0.217 0.471 19 L N 1.365 122.499 121.223 -0.149 0.000 2.455 19 L HA 0.103 4.382 4.340 -0.101 0.000 0.272 19 L C -0.605 176.206 176.870 -0.099 0.000 1.174 19 L CA -1.022 53.753 54.840 -0.108 0.000 0.869 19 L CB 0.157 42.163 42.059 -0.088 0.000 1.130 19 L HN -0.765 7.187 8.230 -0.151 0.187 0.474 20 P HA 0.156 4.530 4.420 -0.077 0.000 0.253 20 P C -1.196 176.072 177.300 -0.054 0.000 1.281 20 P CA 0.424 63.484 63.100 -0.066 0.000 0.792 20 P CB 0.026 31.696 31.700 -0.050 0.000 1.193 21 N N -5.032 113.639 118.700 -0.049 0.000 2.011 21 N HA 0.062 4.780 4.740 -0.037 0.000 0.228 21 N C -1.158 174.339 175.510 -0.022 0.000 1.378 21 N CA -0.154 52.876 53.050 -0.033 0.000 0.852 21 N CB 2.683 41.156 38.487 -0.023 0.000 1.111 21 N HN 0.043 8.387 8.380 -0.053 0.005 0.497 22 L N 0.142 121.354 121.223 -0.019 0.000 2.417 22 L HA -0.080 4.285 4.340 0.042 0.000 0.268 22 L C -0.844 176.003 176.870 -0.040 0.000 1.158 22 L CA -0.026 54.822 54.840 0.014 0.000 0.819 22 L CB 0.676 42.782 42.059 0.080 0.000 1.112 22 L HN -0.451 7.758 8.230 -0.036 0.000 0.458 23 N N 0.467 119.142 118.700 -0.043 0.000 2.482 23 N HA 0.042 4.733 4.740 -0.082 0.000 0.279 23 N C 1.055 176.503 175.510 -0.103 0.000 1.182 23 N CA -1.083 51.922 53.050 -0.074 0.000 0.969 23 N CB 1.487 39.935 38.487 -0.064 0.000 1.201 23 N HN -0.185 8.182 8.380 -0.022 0.000 0.523 24 G N -1.245 107.486 108.800 -0.114 0.000 2.507 24 G HA2 -0.290 3.569 3.960 -0.168 0.000 0.221 24 G HA3 -0.290 3.602 3.960 -0.112 0.000 0.221 24 G C 1.500 176.329 174.900 -0.117 0.000 1.119 24 G CA 2.052 47.075 45.100 -0.128 0.000 0.751 24 G HN 0.471 8.699 8.290 -0.103 0.000 0.574 25 V N 1.496 121.342 119.914 -0.113 0.000 2.323 25 V HA -0.444 3.607 4.120 -0.115 0.000 0.244 25 V C 1.861 177.827 176.094 -0.214 0.000 1.041 25 V CA 3.648 65.868 62.300 -0.132 0.000 1.025 25 V CB -0.196 31.558 31.823 -0.113 0.000 0.656 25 V HN -0.092 8.014 8.190 -0.102 0.023 0.451 26 Q N -0.099 119.556 119.800 -0.241 0.000 2.084 26 Q HA -0.333 3.596 4.340 -0.684 0.000 0.202 26 Q C 2.770 178.448 176.000 -0.536 0.000 0.978 26 Q CA 3.541 59.053 55.803 -0.484 0.000 0.844 26 Q CB -0.045 28.559 28.738 -0.222 0.000 0.898 26 Q HN 0.103 8.688 8.270 -0.164 -0.414 0.426 27 V N -0.248 119.600 119.914 -0.109 0.000 2.295 27 V HA -0.474 3.873 4.120 0.379 0.000 0.246 27 V C 1.571 177.676 176.094 0.019 0.000 1.049 27 V CA 4.451 66.794 62.300 0.073 0.000 1.024 27 V CB -0.807 30.982 31.823 -0.057 0.000 0.648 27 V HN 0.226 8.355 8.190 -0.101 0.000 0.447 28 K N -0.046 120.313 120.400 -0.069 0.000 2.097 28 K HA -0.353 3.987 4.320 0.034 0.000 0.206 28 K C 2.184 178.744 176.600 -0.067 0.000 1.049 28 K CA 3.416 59.682 56.287 -0.035 0.000 0.933 28 K CB -0.219 32.249 32.500 -0.055 0.000 0.717 28 K HN -0.381 7.803 8.250 -0.110 0.000 0.442 29 A N -0.360 122.331 122.820 -0.215 0.000 1.897 29 A HA -0.169 4.062 4.320 -0.149 0.000 0.215 29 A C 2.163 179.644 177.584 -0.172 0.000 1.181 29 A CA 2.961 54.838 52.037 -0.266 0.000 0.620 29 A CB -0.670 18.041 19.000 -0.481 0.000 0.821 29 A HN 0.398 8.146 8.150 -0.297 0.224 0.443 30 F N -1.866 118.096 119.950 0.019 0.000 2.171 30 F HA -0.299 4.243 4.527 0.026 0.000 0.300 30 F C 2.311 178.140 175.800 0.048 0.000 1.090 30 F CA 2.761 60.778 58.000 0.028 0.000 1.293 30 F CB -0.706 38.306 39.000 0.020 0.000 1.013 30 F HN 0.199 8.029 8.300 -0.486 0.179 0.486 31 I N 0.794 121.494 120.570 0.215 0.000 2.179 31 I HA -0.553 3.727 4.170 0.184 0.000 0.242 31 I C 1.882 178.070 176.117 0.118 0.000 1.088 31 I CA 4.226 65.627 61.300 0.168 0.000 1.357 31 I CB -0.397 37.702 38.000 0.165 0.000 1.051 31 I HN 0.389 8.619 8.210 0.177 0.086 0.409 32 D N 0.686 121.131 120.400 0.076 0.000 2.123 32 D HA -0.302 4.371 4.640 0.055 0.000 0.196 32 D C 2.796 179.136 176.300 0.067 0.000 0.992 32 D CA 4.133 58.164 54.000 0.052 0.000 0.833 32 D CB -0.487 40.321 40.800 0.013 0.000 0.954 32 D HN 0.223 8.435 8.370 0.054 0.190 0.455 33 S N 0.751 116.502 115.700 0.085 0.000 2.383 33 S HA -0.226 4.290 4.470 0.076 0.000 0.227 33 S C 2.152 176.819 174.600 0.111 0.000 1.026 33 S CA 3.651 61.912 58.200 0.101 0.000 0.981 33 S CB -0.109 63.178 63.200 0.145 0.000 0.818 33 S HN 0.333 8.576 8.310 0.086 0.119 0.472 34 L N 2.318 123.619 121.223 0.130 0.000 1.994 34 L HA -0.346 4.201 4.340 0.127 -0.131 0.208 34 L C 2.065 179.004 176.870 0.114 0.000 1.071 34 L CA 3.548 58.465 54.840 0.127 0.000 0.745 34 L CB -0.127 42.015 42.059 0.139 0.000 0.892 34 L HN 0.097 8.201 8.230 0.146 0.214 0.431 35 R N -2.818 117.743 120.500 0.101 0.000 2.083 35 R HA -0.398 4.000 4.340 0.097 0.000 0.237 35 R C 2.548 178.898 176.300 0.083 0.000 1.137 35 R CA 2.524 58.678 56.100 0.090 0.000 0.951 35 R CB -0.341 30.004 30.300 0.074 0.000 0.851 35 R HN 0.120 8.451 8.270 0.101 0.000 0.434 36 D N -1.873 118.571 120.400 0.073 0.000 2.144 36 D HA -0.158 4.514 4.640 0.053 0.000 0.199 36 D C 0.199 176.538 176.300 0.064 0.000 0.984 36 D CA 2.409 56.445 54.000 0.060 0.000 0.834 36 D CB 0.942 41.773 40.800 0.051 0.000 0.955 36 D HN -0.265 8.149 8.370 0.074 0.000 0.465 37 D N -4.767 115.680 120.400 0.079 0.000 2.328 37 D HA 0.398 5.080 4.640 0.070 0.000 0.243 37 D C -2.019 174.345 176.300 0.107 0.000 1.324 37 D CA -2.385 51.663 54.000 0.079 0.000 0.966 37 D CB 1.453 42.291 40.800 0.064 0.000 1.324 37 D HN -0.071 8.134 8.370 0.087 0.218 0.549 38 P HA 0.083 4.678 4.420 0.170 -0.072 0.220 38 P C 1.249 178.666 177.300 0.196 0.000 1.152 38 P CA 1.015 64.235 63.100 0.200 0.000 0.812 38 P CB 0.975 32.875 31.700 0.333 0.000 0.792 39 S N -0.319 115.468 115.700 0.144 0.000 2.399 39 S HA -0.290 4.268 4.470 0.146 0.000 0.231 39 S C 1.408 176.062 174.600 0.090 0.000 1.022 39 S CA 3.678 61.942 58.200 0.107 0.000 0.983 39 S CB -0.442 62.782 63.200 0.039 0.000 0.803 39 S HN -0.327 8.102 8.310 0.112 -0.052 0.480 40 Q N 0.328 120.178 119.800 0.083 0.000 2.444 40 Q HA -0.049 4.326 4.340 0.058 0.000 0.206 40 Q C 0.914 176.960 176.000 0.077 0.000 0.948 40 Q CA 0.569 56.415 55.803 0.071 0.000 0.946 40 Q CB -0.241 28.537 28.738 0.067 0.000 1.027 40 Q HN -0.352 8.071 8.270 0.087 -0.101 0.513 41 S N 1.235 116.993 115.700 0.097 0.000 2.392 41 S HA -0.404 4.126 4.470 0.100 0.000 0.232 41 S C 1.186 175.821 174.600 0.059 0.000 1.041 41 S CA 3.785 62.042 58.200 0.094 0.000 1.026 41 S CB -0.576 62.694 63.200 0.117 0.000 0.845 41 S HN -0.003 8.154 8.310 0.114 0.221 0.465 42 A N 0.140 122.994 122.820 0.057 0.000 1.930 42 A HA -0.312 4.025 4.320 0.028 0.000 0.217 42 A C 1.874 179.456 177.584 -0.003 0.000 1.175 42 A CA 2.764 54.819 52.037 0.031 0.000 0.627 42 A CB -0.646 18.380 19.000 0.042 0.000 0.815 42 A HN 0.001 8.177 8.150 0.072 0.018 0.443 43 N N -0.800 117.906 118.700 0.010 0.000 2.244 43 N HA -0.194 4.538 4.740 -0.014 0.000 0.183 43 N C 2.276 177.763 175.510 -0.038 0.000 1.016 43 N CA 2.984 56.032 53.050 -0.004 0.000 0.866 43 N CB -0.037 38.464 38.487 0.023 0.000 0.980 43 N HN -0.451 7.829 8.380 0.031 0.118 0.430 44 L N -1.159 120.051 121.223 -0.022 0.000 2.109 44 L HA -0.200 4.132 4.340 -0.014 0.000 0.207 44 L C 1.943 178.619 176.870 -0.324 0.000 1.086 44 L CA 3.167 57.971 54.840 -0.059 0.000 0.760 44 L CB -0.362 41.758 42.059 0.102 0.000 0.910 44 L HN 0.222 8.343 8.230 0.014 0.118 0.437 45 L N -0.136 120.974 121.223 -0.188 0.000 2.083 45 L HA -0.216 3.955 4.340 -0.282 0.000 0.209 45 L C 1.221 177.937 176.870 -0.256 0.000 1.083 45 L CA 2.657 57.365 54.840 -0.220 0.000 0.752 45 L CB -0.860 41.139 42.059 -0.099 0.000 0.899 45 L HN 0.183 8.166 8.230 -0.084 0.197 0.433 46 A N -0.889 121.822 122.820 -0.181 0.000 1.873 46 A HA -0.303 3.945 4.320 -0.120 0.000 0.215 46 A C 2.307 179.772 177.584 -0.199 0.000 1.186 46 A CA 3.374 55.325 52.037 -0.144 0.000 0.616 46 A CB -1.052 17.902 19.000 -0.077 0.000 0.823 46 A HN 0.190 8.040 8.150 -0.135 0.219 0.442 47 E N -1.567 118.475 120.200 -0.264 0.000 2.110 47 E HA -0.330 3.954 4.350 -0.110 0.000 0.193 47 E C 2.430 178.711 176.600 -0.531 0.000 0.988 47 E CA 2.764 59.001 56.400 -0.272 0.000 0.804 47 E CB -0.316 29.291 29.700 -0.155 0.000 0.745 47 E HN 0.179 8.196 8.360 -0.242 0.197 0.458 48 A N -0.014 122.186 122.820 -1.033 0.000 1.873 48 A HA -0.265 3.373 4.320 -1.137 0.000 0.215 48 A C 2.107 179.485 177.584 -0.343 0.000 1.186 48 A CA 3.399 54.842 52.037 -0.991 0.000 0.616 48 A CB -0.712 17.724 19.000 -0.940 0.000 0.823 48 A HN 0.542 7.894 8.150 -0.974 0.214 0.442 49 K N -2.257 117.983 120.400 -0.268 0.000 2.152 49 K HA -0.389 3.858 4.320 -0.122 0.000 0.206 49 K C 2.512 179.053 176.600 -0.099 0.000 1.048 49 K CA 3.539 59.739 56.287 -0.144 0.000 0.933 49 K CB -0.298 32.132 32.500 -0.116 0.000 0.721 49 K HN 0.348 8.232 8.250 -0.313 0.179 0.447 50 K N 0.332 120.668 120.400 -0.106 0.000 2.062 50 K HA -0.220 4.077 4.320 -0.038 0.000 0.205 50 K C 2.330 178.923 176.600 -0.012 0.000 1.051 50 K CA 3.083 59.340 56.287 -0.049 0.000 0.941 50 K CB -0.022 32.455 32.500 -0.039 0.000 0.719 50 K HN -0.201 7.824 8.250 -0.162 0.128 0.440 51 L N -0.625 120.602 121.223 0.008 0.000 2.056 51 L HA -0.290 4.099 4.340 0.082 0.000 0.207 51 L C 2.101 178.999 176.870 0.047 0.000 1.078 51 L CA 2.622 57.515 54.840 0.087 0.000 0.749 51 L CB -1.205 41.020 42.059 0.277 0.000 0.901 51 L HN 0.423 8.418 8.230 -0.052 0.204 0.433 52 N N -0.486 118.221 118.700 0.011 0.000 2.084 52 N HA -0.368 4.375 4.740 0.006 0.000 0.190 52 N C 1.973 177.474 175.510 -0.014 0.000 1.030 52 N CA 3.643 56.689 53.050 -0.007 0.000 0.849 52 N CB 0.136 38.600 38.487 -0.039 0.000 1.012 52 N HN 0.614 8.854 8.380 -0.020 0.127 0.423 53 D N -0.317 120.070 120.400 -0.022 0.000 2.117 53 D HA -0.340 4.288 4.640 -0.020 0.000 0.197 53 D C 1.830 178.125 176.300 -0.008 0.000 0.987 53 D CA 3.544 57.533 54.000 -0.018 0.000 0.829 53 D CB -0.000 40.787 40.800 -0.022 0.000 0.961 53 D HN 0.002 8.232 8.370 -0.031 0.122 0.460 54 A N -1.697 121.122 122.820 -0.001 0.000 1.933 54 A HA -0.243 4.078 4.320 0.002 0.000 0.218 54 A C 1.633 179.219 177.584 0.003 0.000 1.175 54 A CA 2.586 54.626 52.037 0.005 0.000 0.628 54 A CB -0.199 18.810 19.000 0.015 0.000 0.814 54 A HN -0.214 7.742 8.150 0.001 0.195 0.444 55 Q N -4.346 115.457 119.800 0.004 0.000 2.403 55 Q HA -0.062 4.277 4.340 -0.002 0.000 0.203 55 Q C -0.818 175.177 176.000 -0.009 0.000 0.932 55 Q CA 0.024 55.826 55.803 -0.001 0.000 0.945 55 Q CB 0.637 29.376 28.738 0.002 0.000 1.045 55 Q HN -0.238 7.827 8.270 0.008 0.209 0.511 56 A N -0.428 122.386 122.820 -0.010 0.000 2.252 56 A HA 0.263 4.756 4.320 -0.015 -0.182 0.305 56 A C -2.096 175.482 177.584 -0.011 0.000 1.097 56 A CA -2.234 49.795 52.037 -0.013 0.000 0.849 56 A CB -0.177 18.814 19.000 -0.016 0.000 1.142 56 A HN -0.797 7.200 8.150 -0.008 0.148 0.499 57 P HA 0.179 4.594 4.420 -0.008 0.000 0.278 57 P C -1.455 175.840 177.300 -0.008 0.000 1.266 57 P CA -0.659 62.436 63.100 -0.009 0.000 0.807 57 P CB 1.000 32.694 31.700 -0.009 0.000 1.094 58 K N 0.000 120.396 120.400 -0.007 0.000 2.780 58 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 58 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 58 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 58 K HN 0.000 8.246 8.250 -0.006 0.000 0.543