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 1q2n_1_A DATA FIRST_RESID 1 DATA SEQUENCE VDNKFNKEQQ NAFYEILHLP NLNEEQRNAF IQSLKDDPSQ 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 4.066 4.120 -0.090 0.000 0.244 1 V C 0.000 176.073 176.094 -0.035 0.000 1.182 1 V CA 0.000 62.258 62.300 -0.069 0.000 1.235 1 V CB 0.000 31.747 31.823 -0.127 0.000 1.184 2 D N 2.845 123.218 120.400 -0.044 0.000 2.380 2 D HA 0.047 4.681 4.640 -0.009 0.000 0.212 2 D C 0.527 176.811 176.300 -0.026 0.000 1.021 2 D CA 1.091 55.076 54.000 -0.024 0.000 0.884 2 D CB 0.857 41.644 40.800 -0.023 0.000 1.001 2 D HN 0.216 8.549 8.370 -0.062 0.000 0.506 3 N N -2.599 116.070 118.700 -0.053 0.000 2.143 3 N HA 0.093 4.818 4.740 -0.024 0.000 0.222 3 N C -0.559 174.899 175.510 -0.086 0.000 1.264 3 N CA 0.099 53.119 53.050 -0.050 0.000 0.897 3 N CB 1.113 39.571 38.487 -0.049 0.000 1.092 3 N HN -0.206 8.128 8.380 -0.076 0.000 0.516 4 K N -0.775 119.529 120.400 -0.161 0.000 2.139 4 K HA 0.042 4.174 4.320 -0.314 0.000 0.217 4 K C -0.576 175.898 176.600 -0.210 0.000 1.025 4 K CA 1.202 57.270 56.287 -0.365 0.000 0.947 4 K CB 0.236 32.349 32.500 -0.645 0.000 0.897 4 K HN -0.196 7.968 8.250 -0.144 0.000 0.457 5 F N -3.444 116.501 119.950 -0.008 0.000 2.697 5 F HA 0.180 4.715 4.527 0.013 0.000 0.386 5 F C -1.157 174.648 175.800 0.009 0.000 1.154 5 F CA -1.998 56.006 58.000 0.006 0.000 1.108 5 F CB 2.370 41.377 39.000 0.011 0.000 1.429 5 F HN -0.387 7.789 8.300 -0.208 0.000 0.509 6 N N -2.127 116.724 118.700 0.251 0.000 2.592 6 N HA 0.268 5.075 4.740 0.112 0.000 0.292 6 N C 0.802 176.386 175.510 0.124 0.000 1.260 6 N CA -0.853 52.279 53.050 0.136 0.000 0.910 6 N CB 3.012 41.556 38.487 0.095 0.000 1.257 6 N HN -0.015 8.529 8.380 0.272 0.000 0.569 7 K N -0.529 119.925 120.400 0.090 0.000 2.057 7 K HA -0.297 4.087 4.320 0.107 0.000 0.207 7 K C 1.238 177.893 176.600 0.092 0.000 1.049 7 K CA 3.437 59.778 56.287 0.090 0.000 0.931 7 K CB -0.413 32.126 32.500 0.065 0.000 0.714 7 K HN 0.492 8.787 8.250 0.075 0.000 0.440 8 E N -1.620 118.623 120.200 0.070 0.000 2.160 8 E HA -0.409 3.973 4.350 0.054 0.000 0.195 8 E C 2.421 179.059 176.600 0.063 0.000 0.991 8 E CA 2.752 59.186 56.400 0.056 0.000 0.810 8 E CB -1.148 28.573 29.700 0.035 0.000 0.742 8 E HN 0.270 8.668 8.360 0.063 0.000 0.466 9 Q N -0.741 119.103 119.800 0.074 0.000 2.250 9 Q HA -0.177 4.184 4.340 0.035 0.000 0.200 9 Q C 2.016 178.117 176.000 0.168 0.000 0.941 9 Q CA 2.484 58.329 55.803 0.069 0.000 0.872 9 Q CB 0.103 28.834 28.738 -0.012 0.000 0.965 9 Q HN -0.663 7.528 8.270 0.083 0.129 0.480 10 Q N -0.166 119.741 119.800 0.179 0.000 2.269 10 Q HA -0.210 4.236 4.340 0.177 0.000 0.201 10 Q C 2.298 178.477 176.000 0.298 0.000 0.946 10 Q CA 2.966 58.887 55.803 0.196 0.000 0.877 10 Q CB 0.156 28.986 28.738 0.153 0.000 0.963 10 Q HN -0.181 8.084 8.270 0.155 0.098 0.472 11 N N 0.535 119.375 118.700 0.233 0.000 2.216 11 N HA -0.184 4.739 4.740 0.306 0.000 0.183 11 N C 1.408 177.036 175.510 0.198 0.000 1.017 11 N CA 2.751 55.935 53.050 0.223 0.000 0.861 11 N CB -0.028 38.531 38.487 0.120 0.000 0.986 11 N HN 0.599 8.978 8.380 0.172 0.104 0.428 12 A N -0.061 122.845 122.820 0.143 0.000 1.930 12 A HA -0.210 4.141 4.320 0.052 0.000 0.217 12 A C 1.987 179.625 177.584 0.090 0.000 1.175 12 A CA 2.815 54.900 52.037 0.080 0.000 0.627 12 A CB -0.833 18.186 19.000 0.031 0.000 0.815 12 A HN -0.620 7.611 8.150 0.135 0.000 0.443 13 F N 0.031 119.983 119.950 0.004 0.000 2.069 13 F HA -0.437 4.066 4.527 -0.040 0.000 0.298 13 F C 1.467 177.237 175.800 -0.050 0.000 1.113 13 F CA 3.961 61.931 58.000 -0.050 0.000 1.214 13 F CB 0.110 39.047 39.000 -0.105 0.000 0.978 13 F HN -0.306 7.972 8.300 0.289 0.195 0.474 14 Y N -2.308 118.197 120.300 0.343 0.000 2.181 14 Y HA -0.491 4.234 4.550 0.292 0.000 0.288 14 Y C 2.416 178.387 175.900 0.119 0.000 1.146 14 Y CA 3.680 61.911 58.100 0.219 0.000 1.164 14 Y CB -0.408 38.126 38.460 0.124 0.000 0.982 14 Y HN -0.135 8.387 8.280 0.403 0.000 0.515 15 E N -1.206 119.127 120.200 0.222 0.000 2.085 15 E HA -0.336 4.097 4.350 0.139 0.000 0.194 15 E C 2.413 179.048 176.600 0.058 0.000 0.994 15 E CA 3.180 59.649 56.400 0.116 0.000 0.801 15 E CB -0.324 29.406 29.700 0.050 0.000 0.743 15 E HN -0.480 7.938 8.360 0.234 0.083 0.453 16 I N -0.868 119.680 120.570 -0.035 0.000 2.353 16 I HA -0.369 3.703 4.170 -0.164 0.000 0.248 16 I C 1.834 177.909 176.117 -0.071 0.000 1.119 16 I CA 3.489 64.702 61.300 -0.145 0.000 1.417 16 I CB 0.610 38.425 38.000 -0.308 0.000 1.078 16 I HN -0.163 7.925 8.210 -0.032 0.104 0.421 17 L N -2.239 118.984 121.223 0.001 0.000 2.353 17 L HA -0.362 3.993 4.340 0.025 0.000 0.220 17 L C 0.514 177.482 176.870 0.163 0.000 1.133 17 L CA 1.756 56.651 54.840 0.091 0.000 0.798 17 L CB -0.110 42.072 42.059 0.205 0.000 0.922 17 L HN 0.124 8.173 8.230 0.017 0.192 0.445 18 H N -2.681 116.422 119.070 0.055 0.000 2.549 18 H HA 0.032 4.624 4.556 0.059 0.000 0.279 18 H C -0.452 174.883 175.328 0.011 0.000 1.018 18 H CA -1.053 55.024 56.048 0.048 0.000 1.175 18 H CB 0.445 30.243 29.762 0.061 0.000 1.485 18 H HN -0.733 7.498 8.280 0.215 0.178 0.543 19 L N 1.432 122.626 121.223 -0.048 0.000 2.433 19 L HA 0.242 4.518 4.340 -0.108 0.000 0.275 19 L C -0.387 176.414 176.870 -0.115 0.000 1.128 19 L CA -1.285 53.498 54.840 -0.095 0.000 0.875 19 L CB -0.787 41.226 42.059 -0.077 0.000 1.171 19 L HN -0.587 7.476 8.230 -0.005 0.164 0.463 20 P HA 0.002 4.355 4.420 -0.113 0.000 0.226 20 P C -0.737 176.525 177.300 -0.063 0.000 1.161 20 P CA 1.285 64.315 63.100 -0.117 0.000 0.804 20 P CB 0.606 32.221 31.700 -0.140 0.000 0.829 21 N N -1.869 116.800 118.700 -0.052 0.000 2.376 21 N HA 0.018 4.743 4.740 -0.025 0.000 0.249 21 N C -1.392 174.109 175.510 -0.015 0.000 1.140 21 N CA -0.504 52.529 53.050 -0.029 0.000 0.870 21 N CB -0.490 37.982 38.487 -0.024 0.000 1.124 21 N HN 0.082 8.425 8.380 -0.061 0.000 0.505 22 L N -0.813 120.401 121.223 -0.015 0.000 2.365 22 L HA 0.117 4.459 4.340 0.020 0.009 0.267 22 L C -0.964 175.914 176.870 0.014 0.000 1.033 22 L CA -0.397 54.448 54.840 0.007 0.000 0.802 22 L CB 2.684 44.746 42.059 0.005 0.000 1.267 22 L HN -0.811 7.311 8.230 -0.027 0.092 0.457 23 N N -0.368 118.351 118.700 0.030 0.000 2.362 23 N HA 0.279 5.027 4.740 0.013 0.000 0.299 23 N C -0.066 175.460 175.510 0.025 0.000 1.170 23 N CA -1.091 51.972 53.050 0.022 0.000 0.825 23 N CB 2.319 40.816 38.487 0.017 0.000 1.299 23 N HN -0.022 8.388 8.380 0.051 0.000 0.502 24 E N 3.367 123.576 120.200 0.016 0.000 2.058 24 E HA -0.434 3.928 4.350 0.019 0.000 0.194 24 E C 1.349 177.954 176.600 0.009 0.000 0.997 24 E CA 4.677 61.086 56.400 0.014 0.000 0.801 24 E CB 0.009 29.715 29.700 0.010 0.000 0.746 24 E HN 0.534 8.901 8.360 0.011 0.000 0.450 25 E N -1.611 118.588 120.200 -0.001 0.000 2.085 25 E HA -0.334 4.003 4.350 -0.023 0.000 0.194 25 E C 2.424 179.002 176.600 -0.037 0.000 0.994 25 E CA 3.546 59.934 56.400 -0.020 0.000 0.801 25 E CB -0.700 28.985 29.700 -0.025 0.000 0.743 25 E HN 0.276 8.637 8.360 0.001 0.000 0.453 26 Q N -1.683 118.113 119.800 -0.007 0.000 2.020 26 Q HA -0.246 4.013 4.340 -0.136 0.000 0.198 26 Q C 2.592 178.672 176.000 0.133 0.000 0.974 26 Q CA 3.687 59.497 55.803 0.012 0.000 0.829 26 Q CB -0.371 28.441 28.738 0.124 0.000 0.894 26 Q HN 0.022 8.299 8.270 0.012 0.000 0.433 27 R N -0.480 120.102 120.500 0.137 0.000 2.159 27 R HA -0.405 4.055 4.340 0.200 0.000 0.237 27 R C 2.523 178.858 176.300 0.060 0.000 1.131 27 R CA 3.455 59.626 56.100 0.119 0.000 0.982 27 R CB -0.214 30.111 30.300 0.041 0.000 0.868 27 R HN 0.549 8.761 8.270 0.090 0.112 0.453 28 N N -0.489 118.224 118.700 0.022 0.000 2.173 28 N HA -0.218 4.528 4.740 0.011 0.000 0.184 28 N C 1.602 177.096 175.510 -0.027 0.000 1.025 28 N CA 3.161 56.211 53.050 0.001 0.000 0.852 28 N CB -0.213 38.272 38.487 -0.004 0.000 0.998 28 N HN 0.171 8.349 8.380 0.018 0.212 0.427 29 A N 0.420 123.185 122.820 -0.092 0.000 1.940 29 A HA -0.319 3.928 4.320 -0.122 0.000 0.219 29 A C 1.918 179.385 177.584 -0.195 0.000 1.176 29 A CA 3.065 54.993 52.037 -0.182 0.000 0.631 29 A CB -0.537 18.280 19.000 -0.305 0.000 0.814 29 A HN 0.036 8.130 8.150 -0.093 0.000 0.446 30 F N -1.830 118.072 119.950 -0.079 0.000 2.074 30 F HA -0.255 4.218 4.527 -0.090 0.000 0.293 30 F C 1.854 177.563 175.800 -0.153 0.000 1.116 30 F CA 3.235 61.169 58.000 -0.111 0.000 1.212 30 F CB -0.175 38.747 39.000 -0.129 0.000 0.998 30 F HN -0.093 8.160 8.300 -0.051 0.017 0.471 31 I N -0.696 119.876 120.570 0.002 0.000 2.151 31 I HA -0.714 3.227 4.170 -0.383 0.000 0.243 31 I C 2.009 178.144 176.117 0.029 0.000 1.080 31 I CA 4.501 65.710 61.300 -0.152 0.000 1.339 31 I CB -0.332 37.565 38.000 -0.171 0.000 1.039 31 I HN 0.013 8.141 8.210 0.040 0.107 0.409 32 Q N -1.073 118.749 119.800 0.038 0.000 2.020 32 Q HA -0.393 4.007 4.340 0.100 0.000 0.202 32 Q C 2.332 178.354 176.000 0.037 0.000 0.982 32 Q CA 3.079 58.914 55.803 0.054 0.000 0.838 32 Q CB -0.515 28.236 28.738 0.021 0.000 0.899 32 Q HN 0.284 8.453 8.270 0.015 0.110 0.423 33 S N 0.247 115.949 115.700 0.004 0.000 2.374 33 S HA -0.375 4.087 4.470 -0.014 0.000 0.227 33 S C 2.070 176.659 174.600 -0.017 0.000 1.037 33 S CA 3.133 61.329 58.200 -0.007 0.000 1.024 33 S CB -0.317 62.877 63.200 -0.010 0.000 0.861 33 S HN -0.354 7.838 8.310 -0.011 0.111 0.456 34 L N 1.107 122.322 121.223 -0.012 0.000 2.093 34 L HA -0.233 4.041 4.340 -0.110 0.000 0.208 34 L C 1.567 178.315 176.870 -0.203 0.000 1.085 34 L CA 2.933 57.725 54.840 -0.080 0.000 0.755 34 L CB 0.004 42.047 42.059 -0.028 0.000 0.904 34 L HN 0.260 8.402 8.230 0.014 0.097 0.435 35 K N -2.026 118.380 120.400 0.009 0.000 2.288 35 K HA -0.281 4.136 4.320 0.161 0.000 0.201 35 K C 1.434 178.118 176.600 0.139 0.000 1.048 35 K CA 2.719 59.117 56.287 0.185 0.000 0.956 35 K CB -0.179 32.530 32.500 0.348 0.000 0.746 35 K HN -0.274 7.910 8.250 0.083 0.115 0.461 36 D N -1.543 118.876 120.400 0.032 0.000 2.146 36 D HA -0.027 4.665 4.640 0.086 0.000 0.209 36 D C 0.409 176.701 176.300 -0.013 0.000 0.973 36 D CA 2.458 56.479 54.000 0.035 0.000 0.860 36 D CB 0.811 41.623 40.800 0.019 0.000 1.015 36 D HN -0.325 7.900 8.370 0.009 0.150 0.465 37 D N -1.475 118.883 120.400 -0.069 0.000 2.432 37 D HA 0.480 5.086 4.640 -0.056 0.000 0.265 37 D C -1.321 174.887 176.300 -0.153 0.000 1.160 37 D CA -2.957 50.996 54.000 -0.079 0.000 0.911 37 D CB 1.419 42.195 40.800 -0.039 0.000 1.052 37 D HN -0.290 8.039 8.370 -0.069 0.000 0.508 38 P HA -0.073 4.189 4.420 -0.409 -0.087 0.221 38 P C -0.012 177.200 177.300 -0.147 0.000 1.145 38 P CA 1.337 64.228 63.100 -0.348 0.000 0.795 38 P CB 0.410 31.809 31.700 -0.502 0.000 0.775 39 S N -3.535 112.114 115.700 -0.084 0.000 2.368 39 S HA -0.301 4.153 4.470 -0.028 0.000 0.225 39 S C 0.842 175.422 174.600 -0.033 0.000 1.030 39 S CA 2.945 61.122 58.200 -0.038 0.000 0.999 39 S CB -0.638 62.551 63.200 -0.019 0.000 0.844 39 S HN 0.203 8.422 8.310 -0.083 0.041 0.459 40 Q N 0.696 120.474 119.800 -0.037 0.000 2.242 40 Q HA 0.216 4.548 4.340 -0.014 0.000 0.246 40 Q C 0.682 176.669 176.000 -0.022 0.000 0.883 40 Q CA -0.881 54.909 55.803 -0.021 0.000 0.984 40 Q CB -0.771 27.960 28.738 -0.012 0.000 1.096 40 Q HN -0.648 7.727 8.270 -0.049 -0.135 0.452 41 S N 2.248 117.925 115.700 -0.039 0.000 2.343 41 S HA -0.465 3.983 4.470 -0.037 0.000 0.219 41 S C 1.144 175.731 174.600 -0.022 0.000 1.033 41 S CA 3.767 61.945 58.200 -0.037 0.000 1.014 41 S CB -0.107 63.066 63.200 -0.046 0.000 0.915 41 S HN -0.474 7.708 8.310 -0.048 0.099 0.435 42 A N -0.558 122.252 122.820 -0.016 0.000 1.997 42 A HA -0.405 3.904 4.320 -0.019 0.000 0.221 42 A C 1.797 179.372 177.584 -0.016 0.000 1.172 42 A CA 3.217 55.245 52.037 -0.015 0.000 0.645 42 A CB -0.731 18.265 19.000 -0.007 0.000 0.813 42 A HN 0.622 8.763 8.150 -0.015 0.000 0.454 43 N N -2.968 115.730 118.700 -0.003 0.000 2.171 43 N HA -0.190 4.555 4.740 0.008 0.000 0.184 43 N C 1.821 177.350 175.510 0.033 0.000 1.021 43 N CA 2.620 55.678 53.050 0.013 0.000 0.854 43 N CB 0.062 38.561 38.487 0.020 0.000 0.994 43 N HN -0.640 7.598 8.380 -0.004 0.140 0.426 44 L N -1.555 119.694 121.223 0.044 0.000 2.376 44 L HA -0.198 4.311 4.340 0.282 0.000 0.219 44 L C 1.961 178.738 176.870 -0.156 0.000 1.133 44 L CA 2.249 57.155 54.840 0.109 0.000 0.816 44 L CB -0.615 41.551 42.059 0.178 0.000 0.933 44 L HN -0.180 7.967 8.230 0.025 0.098 0.449 45 L N 1.221 122.365 121.223 -0.133 0.000 2.034 45 L HA -0.185 3.989 4.340 -0.276 0.000 0.203 45 L C 1.240 178.003 176.870 -0.179 0.000 1.074 45 L CA 2.369 57.098 54.840 -0.185 0.000 0.748 45 L CB -0.562 41.440 42.059 -0.094 0.000 0.905 45 L HN 0.185 8.207 8.230 -0.065 0.169 0.439 46 A N -2.270 120.493 122.820 -0.094 0.000 1.978 46 A HA -0.402 3.878 4.320 -0.067 0.000 0.220 46 A C 2.258 179.803 177.584 -0.065 0.000 1.170 46 A CA 3.391 55.389 52.037 -0.064 0.000 0.636 46 A CB -0.869 18.114 19.000 -0.028 0.000 0.810 46 A HN 0.104 8.214 8.150 -0.066 0.000 0.448 47 E N -1.839 118.329 120.200 -0.053 0.000 2.051 47 E HA -0.202 4.181 4.350 0.055 0.000 0.189 47 E C 2.263 178.819 176.600 -0.073 0.000 0.979 47 E CA 2.528 58.951 56.400 0.040 0.000 0.803 47 E CB -0.208 29.634 29.700 0.237 0.000 0.761 47 E HN -0.157 8.148 8.360 -0.053 0.024 0.451 48 A N -1.107 121.327 122.820 -0.643 0.000 2.067 48 A HA -0.187 3.571 4.320 -0.936 0.000 0.219 48 A C 2.156 179.493 177.584 -0.413 0.000 1.158 48 A CA 2.781 54.139 52.037 -1.131 0.000 0.661 48 A CB -0.549 17.249 19.000 -2.004 0.000 0.801 48 A HN -0.078 7.554 8.150 -0.663 0.121 0.452 49 K N -1.283 118.956 120.400 -0.269 0.000 2.044 49 K HA -0.250 3.987 4.320 -0.139 0.000 0.204 49 K C 1.947 178.501 176.600 -0.076 0.000 1.049 49 K CA 3.158 59.360 56.287 -0.142 0.000 0.945 49 K CB -0.045 32.392 32.500 -0.105 0.000 0.724 49 K HN 0.334 8.190 8.250 -0.279 0.227 0.440 50 K N -0.138 120.231 120.400 -0.053 0.000 2.097 50 K HA -0.221 4.089 4.320 -0.015 0.000 0.205 50 K C 2.598 179.201 176.600 0.005 0.000 1.050 50 K CA 3.062 59.340 56.287 -0.014 0.000 0.938 50 K CB -0.292 32.209 32.500 0.003 0.000 0.718 50 K HN -0.396 7.710 8.250 -0.066 0.105 0.442 51 L N -1.579 119.658 121.223 0.023 0.000 2.044 51 L HA -0.362 4.012 4.340 0.058 0.000 0.205 51 L C 1.834 178.723 176.870 0.032 0.000 1.075 51 L CA 3.410 58.288 54.840 0.063 0.000 0.747 51 L CB -0.360 41.805 42.059 0.176 0.000 0.903 51 L HN 0.320 8.541 8.230 0.008 0.014 0.435 52 N N -0.814 117.885 118.700 -0.003 0.000 2.104 52 N HA -0.289 4.453 4.740 0.002 0.000 0.190 52 N C 1.532 177.033 175.510 -0.015 0.000 1.024 52 N CA 2.741 55.782 53.050 -0.016 0.000 0.853 52 N CB -0.017 38.438 38.487 -0.053 0.000 1.008 52 N HN -0.170 8.075 8.380 -0.036 0.113 0.424 53 D N -1.583 118.806 120.400 -0.018 0.000 2.149 53 D HA -0.125 4.506 4.640 -0.015 0.000 0.201 53 D C 1.835 178.132 176.300 -0.005 0.000 0.972 53 D CA 3.122 57.114 54.000 -0.013 0.000 0.835 53 D CB -0.137 40.654 40.800 -0.015 0.000 0.966 53 D HN -0.107 8.240 8.370 -0.025 0.008 0.476 54 A N 0.205 123.026 122.820 0.001 0.000 2.014 54 A HA -0.072 4.250 4.320 0.003 0.000 0.218 54 A C 1.202 178.791 177.584 0.008 0.000 1.163 54 A CA 2.481 54.522 52.037 0.006 0.000 0.652 54 A CB -0.118 18.890 19.000 0.012 0.000 0.808 54 A HN -0.150 7.815 8.150 0.002 0.186 0.449 55 Q N -4.136 115.670 119.800 0.010 0.000 2.220 55 Q HA 0.063 4.408 4.340 0.009 0.000 0.205 55 Q C -0.573 175.429 176.000 0.003 0.000 0.865 55 Q CA -0.412 55.397 55.803 0.010 0.000 0.960 55 Q CB 0.344 29.093 28.738 0.019 0.000 1.097 55 Q HN 0.171 8.326 8.270 0.011 0.122 0.493 56 A N 2.086 124.905 122.820 -0.001 0.000 2.246 56 A HA 0.297 4.613 4.320 -0.007 0.000 0.291 56 A C -1.867 175.714 177.584 -0.005 0.000 1.103 56 A CA -1.313 50.720 52.037 -0.006 0.000 0.844 56 A CB -0.606 18.388 19.000 -0.010 0.000 1.136 56 A HN -0.789 7.174 8.150 -0.001 0.186 0.500 57 P HA 0.039 4.457 4.420 -0.004 0.000 0.267 57 P C -0.920 176.378 177.300 -0.004 0.000 1.201 57 P CA -0.230 62.867 63.100 -0.005 0.000 0.775 57 P CB 0.460 32.156 31.700 -0.006 0.000 0.854 58 K N 0.000 120.398 120.400 -0.003 0.000 2.780 58 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 58 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 58 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 58 K HN 0.000 8.249 8.250 -0.002 0.000 0.543