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 2jwd_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVDNKFNKEQ QNAFWEILHL PNLNEEQRNG FIQSLKDDPS QSANLLAEAK DATA SEQUENCE KLNDAQAPK 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 D HA 0.000 4.643 4.640 0.005 0.000 0.175 1 D C 0.000 176.305 176.300 0.008 0.000 2.045 1 D CA 0.000 54.004 54.000 0.006 0.000 0.868 1 D CB 0.000 40.803 40.800 0.005 0.000 0.688 2 V N 2.067 121.985 119.914 0.007 0.000 2.555 2 V HA 0.095 4.220 4.120 0.010 0.000 0.302 2 V C -1.138 174.965 176.094 0.015 0.000 1.038 2 V CA -0.490 61.815 62.300 0.007 0.000 0.887 2 V CB 2.042 33.863 31.823 -0.004 0.000 0.991 2 V HN -0.071 8.123 8.190 0.005 0.000 0.434 3 D N 4.724 125.140 120.400 0.026 0.000 2.325 3 D HA -0.032 4.625 4.640 0.029 0.000 0.251 3 D C -0.091 176.243 176.300 0.058 0.000 1.196 3 D CA -0.297 53.726 54.000 0.038 0.000 0.866 3 D CB 0.719 41.546 40.800 0.044 0.000 1.101 3 D HN 0.119 8.505 8.370 0.026 0.000 0.476 4 N N 4.627 123.358 118.700 0.051 0.000 2.205 4 N HA -0.268 4.511 4.740 0.066 0.000 0.186 4 N C -0.116 175.473 175.510 0.132 0.000 1.015 4 N CA 1.732 54.824 53.050 0.071 0.000 0.862 4 N CB 0.310 38.825 38.487 0.046 0.000 0.986 4 N HN 0.424 8.826 8.380 0.036 0.000 0.429 5 K N -0.292 120.163 120.400 0.091 0.000 2.143 5 K HA 0.058 4.402 4.320 0.039 0.000 0.272 5 K C -1.433 175.242 176.600 0.126 0.000 1.001 5 K CA -0.089 56.229 56.287 0.053 0.000 0.915 5 K CB 0.967 33.447 32.500 -0.033 0.000 1.047 5 K HN -0.463 8.092 8.250 0.058 -0.270 0.458 6 F N -1.487 118.456 119.950 -0.012 0.000 2.629 6 F HA 0.287 4.809 4.527 -0.008 0.000 0.316 6 F C -1.721 174.079 175.800 0.000 0.000 1.081 6 F CA -2.542 55.452 58.000 -0.010 0.000 0.954 6 F CB 2.312 41.297 39.000 -0.025 0.000 1.337 6 F HN -0.140 7.863 8.300 -0.495 0.000 0.474 7 N N 1.581 120.354 118.700 0.122 0.000 2.430 7 N HA 0.260 4.924 4.740 -0.127 0.000 0.292 7 N C 0.429 176.063 175.510 0.206 0.000 1.051 7 N CA -0.687 52.383 53.050 0.033 0.000 0.917 7 N CB 1.610 40.127 38.487 0.050 0.000 1.164 7 N HN 0.201 8.734 8.380 0.256 0.000 0.484 8 K N 3.871 124.339 120.400 0.114 0.000 2.103 8 K HA -0.404 4.145 4.320 0.381 0.000 0.207 8 K C 1.594 178.302 176.600 0.180 0.000 1.048 8 K CA 3.286 59.698 56.287 0.209 0.000 0.930 8 K CB 0.153 32.721 32.500 0.112 0.000 0.716 8 K HN 0.681 8.924 8.250 -0.011 0.000 0.444 9 E N -2.528 117.744 120.200 0.120 0.000 2.110 9 E HA -0.327 4.083 4.350 0.100 0.000 0.193 9 E C 2.190 178.866 176.600 0.128 0.000 0.988 9 E CA 2.742 59.204 56.400 0.104 0.000 0.804 9 E CB -0.539 29.203 29.700 0.070 0.000 0.745 9 E HN 0.253 8.659 8.360 0.090 0.008 0.458 10 Q N -0.335 119.552 119.800 0.145 0.000 2.135 10 Q HA -0.371 4.040 4.340 0.119 0.000 0.204 10 Q C 1.998 178.096 176.000 0.163 0.000 0.981 10 Q CA 2.873 58.763 55.803 0.145 0.000 0.856 10 Q CB -0.357 28.474 28.738 0.154 0.000 0.902 10 Q HN -0.583 7.666 8.270 0.148 0.109 0.425 11 Q N -1.206 118.709 119.800 0.192 0.000 2.135 11 Q HA -0.364 4.024 4.340 0.081 0.000 0.204 11 Q C 1.869 178.055 176.000 0.310 0.000 0.981 11 Q CA 3.132 59.047 55.803 0.187 0.000 0.856 11 Q CB -0.370 28.489 28.738 0.202 0.000 0.902 11 Q HN -0.477 7.828 8.270 0.232 0.105 0.425 12 N N -1.119 117.741 118.700 0.267 0.000 2.149 12 N HA -0.299 4.655 4.740 0.355 0.000 0.188 12 N C 1.459 177.109 175.510 0.234 0.000 1.019 12 N CA 3.009 56.218 53.050 0.264 0.000 0.857 12 N CB -0.023 38.551 38.487 0.146 0.000 0.997 12 N HN -0.565 7.838 8.380 0.212 0.104 0.426 13 A N -1.074 121.846 122.820 0.166 0.000 1.933 13 A HA -0.247 4.108 4.320 0.058 0.000 0.218 13 A C 1.852 179.488 177.584 0.086 0.000 1.175 13 A CA 2.841 54.938 52.037 0.099 0.000 0.628 13 A CB -0.959 18.089 19.000 0.080 0.000 0.814 13 A HN -0.445 7.696 8.150 0.160 0.105 0.444 14 F N -0.782 119.145 119.950 -0.039 0.000 2.095 14 F HA -0.377 4.068 4.527 -0.136 0.000 0.298 14 F C 1.051 176.733 175.800 -0.195 0.000 1.104 14 F CA 3.345 61.244 58.000 -0.169 0.000 1.232 14 F CB 0.095 38.915 39.000 -0.299 0.000 0.987 14 F HN -0.923 7.439 8.300 0.271 0.101 0.475 15 W N -3.303 118.059 121.300 0.104 0.000 2.363 15 W HA -0.484 4.179 4.660 0.005 0.000 0.296 15 W C 2.136 178.616 176.519 -0.066 0.000 1.212 15 W CA 3.763 61.116 57.345 0.015 0.000 1.260 15 W CB -0.239 29.256 29.460 0.059 0.000 1.131 15 W HN -0.624 7.744 8.180 0.312 0.000 0.530 16 E N -1.427 118.853 120.200 0.132 0.000 2.110 16 E HA -0.428 3.983 4.350 0.102 0.000 0.193 16 E C 2.377 178.948 176.600 -0.049 0.000 0.988 16 E CA 3.124 59.551 56.400 0.045 0.000 0.804 16 E CB -0.368 29.323 29.700 -0.016 0.000 0.745 16 E HN -0.783 7.666 8.360 0.149 0.000 0.458 17 I N -1.230 119.221 120.570 -0.198 0.000 2.226 17 I HA -0.408 3.566 4.170 -0.326 0.000 0.245 17 I C 1.690 177.689 176.117 -0.197 0.000 1.100 17 I CA 2.088 63.215 61.300 -0.289 0.000 1.374 17 I CB -1.035 36.731 38.000 -0.390 0.000 1.057 17 I HN -0.780 7.290 8.210 -0.216 0.010 0.413 18 L N -4.037 117.059 121.223 -0.212 0.000 2.083 18 L HA -0.472 3.777 4.340 -0.151 0.000 0.209 18 L C 1.602 178.485 176.870 0.021 0.000 1.083 18 L CA 2.466 57.239 54.840 -0.112 0.000 0.752 18 L CB -0.278 41.732 42.059 -0.081 0.000 0.899 18 L HN -0.767 7.208 8.230 -0.295 0.079 0.433 19 H N -1.751 117.314 119.070 -0.008 0.000 2.319 19 H HA -0.265 4.316 4.556 0.041 0.000 0.299 19 H C 1.215 176.535 175.328 -0.013 0.000 1.092 19 H CA 1.934 57.990 56.048 0.013 0.000 1.302 19 H CB 0.380 30.154 29.762 0.019 0.000 1.373 19 H HN -0.696 7.584 8.280 0.179 0.107 0.497 20 L N 0.497 121.669 121.223 -0.086 0.000 3.131 20 L HA -0.139 4.129 4.340 -0.120 0.000 0.307 20 L C -0.425 176.347 176.870 -0.163 0.000 1.045 20 L CA -0.472 54.293 54.840 -0.125 0.000 1.162 20 L CB -1.516 40.506 42.059 -0.061 0.000 1.596 20 L HN -0.600 7.637 8.230 0.012 0.000 0.411 21 P HA -0.105 4.227 4.420 -0.146 0.000 0.217 21 P C 0.151 177.399 177.300 -0.087 0.000 1.151 21 P CA 1.917 64.918 63.100 -0.164 0.000 0.828 21 P CB 0.117 31.703 31.700 -0.190 0.000 0.788 22 N N -3.080 115.577 118.700 -0.072 0.000 2.205 22 N HA -0.194 4.526 4.740 -0.033 0.000 0.186 22 N C 0.060 175.557 175.510 -0.022 0.000 1.015 22 N CA 1.029 54.057 53.050 -0.037 0.000 0.862 22 N CB -0.220 38.253 38.487 -0.023 0.000 0.986 22 N HN 0.109 8.418 8.380 -0.089 0.017 0.429 23 L N -1.714 119.497 121.223 -0.019 0.000 2.334 23 L HA 0.124 4.562 4.340 0.007 -0.095 0.277 23 L C -0.794 176.072 176.870 -0.007 0.000 1.075 23 L CA -0.861 53.980 54.840 0.002 0.000 0.804 23 L CB 0.941 43.019 42.059 0.032 0.000 1.174 23 L HN -0.888 7.304 8.230 -0.032 0.019 0.438 24 N N 2.595 121.294 118.700 -0.001 0.000 2.379 24 N HA -0.074 4.659 4.740 -0.012 0.000 0.260 24 N C 0.778 176.286 175.510 -0.003 0.000 1.254 24 N CA -0.537 52.509 53.050 -0.006 0.000 0.958 24 N CB 1.011 39.495 38.487 -0.005 0.000 1.208 24 N HN -0.333 8.216 8.380 0.004 -0.167 0.532 25 E N -0.808 119.387 120.200 -0.008 0.000 2.110 25 E HA -0.378 3.961 4.350 -0.018 0.000 0.193 25 E C 2.196 178.794 176.600 -0.004 0.000 0.988 25 E CA 3.274 59.667 56.400 -0.011 0.000 0.804 25 E CB -0.553 29.140 29.700 -0.012 0.000 0.745 25 E HN 0.555 8.910 8.360 -0.009 0.000 0.458 26 E N -1.353 118.845 120.200 -0.004 0.000 2.110 26 E HA -0.322 4.024 4.350 -0.007 0.000 0.193 26 E C 2.208 178.805 176.600 -0.006 0.000 0.988 26 E CA 2.916 59.312 56.400 -0.007 0.000 0.804 26 E CB -0.460 29.234 29.700 -0.011 0.000 0.745 26 E HN 0.332 8.689 8.360 -0.005 0.000 0.458 27 Q N -2.170 117.634 119.800 0.006 0.000 2.124 27 Q HA -0.306 4.013 4.340 -0.034 0.000 0.202 27 Q C 2.706 178.752 176.000 0.077 0.000 0.977 27 Q CA 2.712 58.524 55.803 0.015 0.000 0.850 27 Q CB -0.273 28.494 28.738 0.048 0.000 0.901 27 Q HN -0.491 7.783 8.270 0.008 0.000 0.429 28 R N -2.049 118.511 120.500 0.100 0.000 2.105 28 R HA -0.340 4.195 4.340 0.325 0.000 0.239 28 R C 1.994 178.366 176.300 0.120 0.000 1.135 28 R CA 3.343 59.531 56.100 0.147 0.000 0.967 28 R CB -0.471 29.831 30.300 0.003 0.000 0.861 28 R HN -0.615 7.587 8.270 0.053 0.101 0.442 29 N N -1.028 117.696 118.700 0.039 0.000 2.149 29 N HA -0.234 4.526 4.740 0.033 0.000 0.188 29 N C 1.815 177.326 175.510 0.002 0.000 1.019 29 N CA 3.041 56.103 53.050 0.021 0.000 0.857 29 N CB -0.301 38.187 38.487 0.002 0.000 0.997 29 N HN -0.577 7.715 8.380 0.022 0.102 0.426 30 G N -1.570 107.191 108.800 -0.065 0.000 2.442 30 G HA2 -0.277 3.607 3.960 -0.127 0.000 0.219 30 G HA3 -0.277 3.511 3.960 -0.287 0.000 0.219 30 G C 1.535 176.304 174.900 -0.218 0.000 1.141 30 G CA 2.114 47.105 45.100 -0.182 0.000 0.763 30 G HN -0.471 7.681 8.290 -0.055 0.105 0.554 31 F N 1.245 121.181 119.950 -0.024 0.000 2.134 31 F HA -0.336 4.185 4.527 -0.010 0.000 0.299 31 F C 2.147 177.944 175.800 -0.004 0.000 1.097 31 F CA 3.367 61.356 58.000 -0.018 0.000 1.264 31 F CB -0.328 38.651 39.000 -0.034 0.000 1.001 31 F HN -0.858 7.437 8.300 0.001 0.006 0.479 32 I N -1.069 119.601 120.570 0.166 0.000 2.208 32 I HA -0.622 3.636 4.170 0.147 0.000 0.245 32 I C 1.979 178.142 176.117 0.076 0.000 1.097 32 I CA 3.951 65.323 61.300 0.121 0.000 1.363 32 I CB -0.535 37.529 38.000 0.106 0.000 1.051 32 I HN -0.859 7.363 8.210 0.160 0.084 0.413 33 Q N -1.974 117.848 119.800 0.037 0.000 2.124 33 Q HA -0.397 3.956 4.340 0.021 0.000 0.202 33 Q C 2.514 178.526 176.000 0.019 0.000 0.977 33 Q CA 2.374 58.187 55.803 0.016 0.000 0.850 33 Q CB -1.081 27.649 28.738 -0.013 0.000 0.901 33 Q HN -0.357 7.927 8.270 0.023 0.000 0.429 34 S N 0.011 115.722 115.700 0.018 0.000 2.382 34 S HA -0.314 4.162 4.470 0.011 0.000 0.228 34 S C 2.020 176.653 174.600 0.055 0.000 1.027 34 S CA 2.846 61.063 58.200 0.028 0.000 0.991 34 S CB -0.280 62.939 63.200 0.032 0.000 0.823 34 S HN -0.753 7.555 8.310 0.008 0.007 0.469 35 L N 1.528 122.799 121.223 0.079 0.000 2.042 35 L HA -0.263 4.127 4.340 0.083 0.000 0.210 35 L C 1.261 178.166 176.870 0.058 0.000 1.076 35 L CA 2.811 57.700 54.840 0.081 0.000 0.749 35 L CB -0.168 41.953 42.059 0.103 0.000 0.893 35 L HN -0.421 7.757 8.230 0.093 0.108 0.432 36 K N -2.773 117.656 120.400 0.048 0.000 2.097 36 K HA -0.361 3.981 4.320 0.037 0.000 0.206 36 K C 2.063 178.681 176.600 0.029 0.000 1.049 36 K CA 2.938 59.246 56.287 0.035 0.000 0.933 36 K CB -0.357 32.159 32.500 0.027 0.000 0.717 36 K HN -0.717 7.563 8.250 0.050 0.000 0.442 37 D N -1.491 118.925 120.400 0.026 0.000 2.117 37 D HA -0.112 4.538 4.640 0.016 0.000 0.197 37 D C 0.526 176.840 176.300 0.023 0.000 0.987 37 D CA 2.371 56.383 54.000 0.020 0.000 0.829 37 D CB 0.387 41.197 40.800 0.016 0.000 0.961 37 D HN -0.648 7.738 8.370 0.027 0.000 0.460 38 D N -3.915 116.503 120.400 0.031 0.000 2.468 38 D HA 0.428 5.084 4.640 0.027 0.000 0.272 38 D C -1.416 174.908 176.300 0.039 0.000 1.221 38 D CA -1.837 52.182 54.000 0.032 0.000 0.860 38 D CB 1.042 41.861 40.800 0.031 0.000 1.190 38 D HN -0.664 7.727 8.370 0.036 0.000 0.509 39 P HA -0.123 4.410 4.420 0.054 -0.080 0.218 39 P C 0.892 178.219 177.300 0.045 0.000 1.148 39 P CA 1.737 64.865 63.100 0.046 0.000 0.822 39 P CB 0.403 32.129 31.700 0.043 0.000 0.784 40 S N -1.967 113.755 115.700 0.036 0.000 2.399 40 S HA -0.249 4.241 4.470 0.033 0.000 0.231 40 S C 1.504 176.126 174.600 0.036 0.000 1.022 40 S CA 2.812 61.032 58.200 0.033 0.000 0.983 40 S CB -1.268 61.947 63.200 0.025 0.000 0.803 40 S HN 0.167 8.474 8.310 0.032 0.023 0.480 41 Q N 1.239 121.062 119.800 0.038 0.000 2.322 41 Q HA 0.111 4.473 4.340 0.037 0.000 0.203 41 Q C 1.040 177.071 176.000 0.051 0.000 0.923 41 Q CA -0.017 55.811 55.803 0.041 0.000 0.949 41 Q CB -0.534 28.227 28.738 0.039 0.000 1.039 41 Q HN -0.436 7.719 8.270 0.038 0.138 0.496 42 S N 0.943 116.677 115.700 0.056 0.000 2.419 42 S HA -0.413 4.102 4.470 0.075 0.000 0.235 42 S C 1.161 175.795 174.600 0.058 0.000 1.019 42 S CA 3.484 61.723 58.200 0.066 0.000 0.982 42 S CB -0.381 62.862 63.200 0.072 0.000 0.789 42 S HN -0.380 7.781 8.310 0.053 0.181 0.490 43 A N 0.961 123.810 122.820 0.049 0.000 1.902 43 A HA -0.261 4.084 4.320 0.041 0.000 0.217 43 A C 1.768 179.375 177.584 0.039 0.000 1.181 43 A CA 2.846 54.907 52.037 0.041 0.000 0.623 43 A CB -0.888 18.133 19.000 0.035 0.000 0.818 43 A HN 0.041 8.197 8.150 0.047 0.022 0.443 44 N N -1.080 117.645 118.700 0.043 0.000 2.149 44 N HA -0.274 4.488 4.740 0.038 0.000 0.188 44 N C 2.308 177.853 175.510 0.058 0.000 1.019 44 N CA 2.725 55.801 53.050 0.045 0.000 0.857 44 N CB -0.493 38.020 38.487 0.044 0.000 0.997 44 N HN -0.689 7.624 8.380 0.043 0.092 0.426 45 L N -1.179 120.087 121.223 0.072 0.000 2.083 45 L HA -0.259 4.166 4.340 0.142 0.000 0.209 45 L C 1.997 178.900 176.870 0.055 0.000 1.083 45 L CA 2.519 57.423 54.840 0.107 0.000 0.752 45 L CB -0.511 41.628 42.059 0.133 0.000 0.899 45 L HN -0.296 7.879 8.230 0.067 0.095 0.433 46 L N -1.293 119.944 121.223 0.023 0.000 2.042 46 L HA -0.386 3.917 4.340 -0.061 0.000 0.210 46 L C 1.204 178.058 176.870 -0.027 0.000 1.076 46 L CA 3.141 57.969 54.840 -0.019 0.000 0.749 46 L CB -0.410 41.652 42.059 0.005 0.000 0.893 46 L HN -0.300 7.831 8.230 0.037 0.122 0.432 47 A N -3.273 119.551 122.820 0.007 0.000 1.930 47 A HA -0.305 4.015 4.320 0.001 0.000 0.217 47 A C 2.386 179.983 177.584 0.020 0.000 1.175 47 A CA 2.727 54.770 52.037 0.011 0.000 0.627 47 A CB -0.836 18.178 19.000 0.023 0.000 0.815 47 A HN -0.628 7.528 8.150 0.021 0.007 0.443 48 E N -1.488 118.745 120.200 0.056 0.000 2.153 48 E HA -0.377 4.034 4.350 0.102 0.000 0.194 48 E C 2.195 178.864 176.600 0.115 0.000 0.988 48 E CA 2.493 58.966 56.400 0.122 0.000 0.811 48 E CB -0.136 29.698 29.700 0.222 0.000 0.746 48 E HN -0.655 7.657 8.360 0.063 0.086 0.466 49 A N -1.286 121.475 122.820 -0.098 0.000 1.902 49 A HA -0.281 3.779 4.320 -0.433 0.000 0.217 49 A C 1.657 179.162 177.584 -0.132 0.000 1.181 49 A CA 3.335 55.136 52.037 -0.393 0.000 0.623 49 A CB -0.679 17.852 19.000 -0.782 0.000 0.818 49 A HN -0.441 7.632 8.150 -0.128 0.000 0.443 50 K N -2.642 117.713 120.400 -0.074 0.000 2.097 50 K HA -0.396 3.909 4.320 -0.024 0.000 0.206 50 K C 2.121 178.730 176.600 0.015 0.000 1.049 50 K CA 3.152 59.426 56.287 -0.021 0.000 0.933 50 K CB -0.539 31.955 32.500 -0.010 0.000 0.717 50 K HN -0.140 8.062 8.250 -0.080 0.000 0.442 51 K N -0.707 119.713 120.400 0.034 0.000 2.057 51 K HA -0.281 4.061 4.320 0.036 0.000 0.207 51 K C 2.382 179.021 176.600 0.064 0.000 1.049 51 K CA 2.799 59.115 56.287 0.049 0.000 0.931 51 K CB -0.043 32.492 32.500 0.059 0.000 0.714 51 K HN -0.858 7.402 8.250 0.032 0.010 0.440 52 L N -1.133 120.154 121.223 0.106 0.000 2.083 52 L HA -0.376 4.021 4.340 0.095 0.000 0.209 52 L C 1.107 178.024 176.870 0.078 0.000 1.083 52 L CA 2.653 57.566 54.840 0.121 0.000 0.752 52 L CB -0.272 41.934 42.059 0.246 0.000 0.899 52 L HN -0.610 7.700 8.230 0.133 0.000 0.433 53 N N -2.024 116.710 118.700 0.058 0.000 2.104 53 N HA -0.445 4.313 4.740 0.031 0.000 0.190 53 N C 1.661 177.186 175.510 0.024 0.000 1.024 53 N CA 3.749 56.818 53.050 0.031 0.000 0.853 53 N CB -0.210 38.286 38.487 0.016 0.000 1.008 53 N HN -0.721 7.680 8.380 0.055 0.012 0.424 54 D N -0.469 119.946 120.400 0.026 0.000 2.149 54 D HA -0.196 4.454 4.640 0.016 0.000 0.198 54 D C 0.962 177.274 176.300 0.019 0.000 0.990 54 D CA 2.343 56.356 54.000 0.020 0.000 0.839 54 D CB -0.180 40.632 40.800 0.021 0.000 0.948 54 D HN -0.525 7.855 8.370 0.031 0.008 0.460 55 A N -0.955 121.880 122.820 0.025 0.000 1.933 55 A HA -0.215 4.115 4.320 0.017 0.000 0.218 55 A C 1.644 179.237 177.584 0.015 0.000 1.175 55 A CA 1.919 53.968 52.037 0.020 0.000 0.628 55 A CB -0.147 18.867 19.000 0.025 0.000 0.814 55 A HN -0.579 7.485 8.150 0.033 0.105 0.444 56 Q N -0.851 118.959 119.800 0.017 0.000 2.135 56 Q HA -0.282 4.063 4.340 0.009 0.000 0.204 56 Q C 0.327 176.331 176.000 0.006 0.000 0.981 56 Q CA 0.812 56.621 55.803 0.010 0.000 0.856 56 Q CB 0.188 28.932 28.738 0.010 0.000 0.902 56 Q HN -0.548 7.736 8.270 0.023 0.000 0.425 57 A N -1.880 120.944 122.820 0.006 0.000 2.261 57 A HA -0.227 4.095 4.320 0.003 0.000 0.282 57 A C -1.305 176.279 177.584 0.000 0.000 1.403 57 A CA 0.044 52.083 52.037 0.003 0.000 0.753 57 A CB -1.704 17.299 19.000 0.004 0.000 1.125 57 A HN -0.411 7.735 8.150 0.008 0.009 0.358 58 P HA -0.258 4.160 4.420 -0.004 0.000 0.221 58 P C -0.303 176.994 177.300 -0.004 0.000 1.145 58 P CA 0.862 63.959 63.100 -0.005 0.000 0.795 58 P CB 0.610 32.304 31.700 -0.009 0.000 0.775 59 K N 0.000 120.398 120.400 -0.003 0.000 0.000 59 K HA 0.000 4.319 4.320 -0.002 0.000 0.000 59 K CA 0.000 56.286 56.287 -0.002 0.000 0.000 59 K CB 0.000 32.499 32.500 -0.001 0.000 0.000 59 K HN 0.000 8.205 8.250 -0.003 0.044 0.000