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 1rgd_1_A DATA FIRST_RESID 1 DATA SEQUENCE CLVCSDEASG CHYGVLTCGS CKVFFKRAVE GQHNYLCAGR NDCIIDKIRR DATA SEQUENCE KNCPACRYRK CLQAGMNLEA R 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 C HA 0.000 4.460 4.460 -0.000 0.000 0.000 1 C C 0.000 174.962 174.990 -0.047 0.000 0.000 1 C CA 0.000 58.987 59.018 -0.051 0.000 0.000 1 C CB 0.000 27.711 27.740 -0.048 0.000 0.000 2 L N 4.022 125.208 121.223 -0.062 0.000 2.197 2 L HA -0.169 4.039 4.340 -0.221 0.000 0.215 2 L C 1.897 178.739 176.870 -0.048 0.000 1.095 2 L CA 2.352 57.156 54.840 -0.060 0.000 0.764 2 L CB -0.080 41.930 42.059 -0.082 0.000 0.897 2 L HN 0.809 9.039 8.230 -0.000 0.000 0.436 3 V N -1.781 118.106 119.914 -0.046 0.000 2.695 3 V HA -0.171 3.816 4.120 -0.221 0.000 0.230 3 V C 2.292 178.380 176.094 -0.011 0.000 1.110 3 V CA 1.024 63.307 62.300 -0.029 0.000 1.159 3 V CB 0.063 31.870 31.823 -0.027 0.000 0.875 3 V HN 0.625 8.815 8.190 -0.000 0.000 0.502 4 C N -0.185 119.111 119.300 -0.007 0.000 2.457 4 C HA 0.113 4.440 4.460 -0.221 0.000 0.278 4 C C 1.848 176.839 174.990 0.003 0.000 1.309 4 C CA 0.207 59.230 59.018 0.008 0.000 1.735 4 C CB -0.092 27.663 27.740 0.024 0.000 1.992 4 C HN 0.729 8.959 8.230 -0.000 0.000 0.493 5 S N -0.134 115.561 115.700 -0.008 0.000 2.990 5 S HA -0.191 4.146 4.470 -0.221 0.000 0.273 5 S C -0.278 174.316 174.600 -0.009 0.000 1.323 5 S CA 1.048 59.242 58.200 -0.011 0.000 1.084 5 S CB -2.216 60.979 63.200 -0.008 0.000 1.323 5 S HN 0.892 9.202 8.310 -0.000 0.000 0.682 6 D N 3.066 123.463 120.400 -0.006 0.000 2.455 6 D HA 0.200 4.707 4.640 -0.221 0.000 0.234 6 D C 0.425 176.716 176.300 -0.014 0.000 1.224 6 D CA -0.021 53.977 54.000 -0.004 0.000 0.999 6 D CB 0.098 40.902 40.800 0.006 0.000 1.072 6 D HN 0.244 8.614 8.370 -0.000 0.000 0.514 7 E N 1.845 122.035 120.200 -0.017 0.000 3.655 7 E HA -0.166 4.052 4.350 -0.221 0.000 0.282 7 E C -0.829 175.753 176.600 -0.030 0.000 0.811 7 E CA 0.452 56.838 56.400 -0.023 0.000 0.985 7 E CB 0.226 29.915 29.700 -0.018 0.000 0.926 7 E HN 0.514 8.874 8.360 -0.000 0.000 0.560 8 A N 3.729 126.524 122.820 -0.041 0.000 2.288 8 A HA 0.585 4.772 4.320 -0.221 0.000 0.328 8 A C -0.389 177.162 177.584 -0.055 0.000 1.123 8 A CA -0.198 51.805 52.037 -0.056 0.000 0.861 8 A CB 1.923 20.885 19.000 -0.064 0.000 1.272 8 A HN 0.472 8.622 8.150 -0.000 0.000 0.490 9 S N -1.153 114.505 115.700 -0.069 0.000 2.541 9 S HA 0.546 4.883 4.470 -0.221 0.000 0.280 9 S C 1.066 175.617 174.600 -0.082 0.000 1.112 9 S CA 0.047 58.208 58.200 -0.066 0.000 0.925 9 S CB 1.280 64.442 63.200 -0.062 0.000 1.067 9 S HN 1.462 9.772 8.310 -0.000 0.000 0.479 10 G N 2.208 110.967 108.800 -0.068 0.000 2.701 10 G HA2 -0.061 3.766 3.960 -0.221 0.000 0.215 10 G HA3 -0.061 3.766 3.960 -0.221 0.000 0.215 10 G C 0.931 175.780 174.900 -0.085 0.000 1.297 10 G CA 0.955 46.013 45.100 -0.070 0.000 0.807 10 G HN 1.308 9.598 8.290 -0.000 0.000 0.608 11 C N -2.334 116.926 119.300 -0.066 0.000 0.168 11 C HA -0.238 4.090 4.460 -0.221 0.000 0.017 11 C C 1.936 176.906 174.990 -0.032 0.000 0.171 11 C CA 0.574 59.559 59.018 -0.056 0.000 0.499 11 C CB -1.522 26.156 27.740 -0.104 0.000 3.212 11 C HN 0.749 8.979 8.230 -0.000 0.000 1.118 12 H N -0.334 118.696 119.070 -0.067 0.000 2.426 12 H HA -0.146 4.275 4.556 -0.224 0.000 0.298 12 H C 1.498 176.953 175.328 0.212 0.000 1.107 12 H CA 2.685 58.773 56.048 0.066 0.000 1.298 12 H CB -0.062 29.791 29.762 0.152 0.000 1.377 12 H HN 0.713 8.993 8.280 -0.000 0.000 0.519 13 Y N 0.024 120.301 120.300 -0.038 0.000 2.529 13 Y HA 0.112 4.516 4.550 -0.242 0.000 0.290 13 Y C 2.299 178.119 175.900 -0.133 0.000 1.177 13 Y CA 0.398 58.452 58.100 -0.076 0.000 1.305 13 Y CB -0.488 37.964 38.460 -0.014 0.000 1.047 13 Y HN 0.428 8.709 8.280 -0.000 0.000 0.522 14 G N 0.149 108.918 108.800 -0.051 0.000 5.186 14 G HA2 -0.397 3.430 3.960 -0.221 0.000 0.291 14 G HA3 -0.397 3.430 3.960 -0.221 0.000 0.291 14 G C 0.348 175.198 174.900 -0.083 0.000 1.394 14 G CA 0.572 45.629 45.100 -0.072 0.000 1.121 14 G HN 0.122 8.412 8.290 -0.000 0.000 0.802 15 V N 3.083 122.941 119.914 -0.094 0.000 2.420 15 V HA 0.307 4.294 4.120 -0.221 0.000 0.274 15 V C 1.299 177.312 176.094 -0.134 0.000 1.003 15 V CA 1.058 63.285 62.300 -0.122 0.000 1.092 15 V CB 0.429 32.161 31.823 -0.151 0.000 1.002 15 V HN 0.906 9.096 8.190 -0.000 0.000 0.473 16 L N 4.039 125.194 121.223 -0.114 0.000 2.583 16 L HA 0.396 4.603 4.340 -0.221 0.000 0.239 16 L C 0.912 177.718 176.870 -0.108 0.000 1.347 16 L CA -0.295 54.480 54.840 -0.108 0.000 1.246 16 L CB -0.702 41.305 42.059 -0.086 0.000 1.496 16 L HN 0.649 8.879 8.230 -0.000 0.000 0.413 17 T N -1.953 112.519 114.554 -0.137 0.000 2.813 17 T HA 0.333 4.550 4.350 -0.221 0.000 0.297 17 T C 0.827 175.455 174.700 -0.121 0.000 1.036 17 T CA -0.373 61.642 62.100 -0.140 0.000 1.044 17 T CB 0.727 69.477 68.868 -0.198 0.000 0.993 17 T HN 0.618 8.858 8.240 -0.000 0.000 0.535 18 C N 1.311 120.553 119.300 -0.096 0.000 2.634 18 C HA 0.536 4.863 4.460 -0.221 0.000 0.417 18 C C 2.409 177.347 174.990 -0.086 0.000 1.334 18 C CA -0.364 58.610 59.018 -0.072 0.000 1.829 18 C CB -1.253 26.465 27.740 -0.036 0.000 2.665 18 C HN 1.119 9.349 8.230 -0.000 0.000 0.614 19 G N 3.022 111.777 108.800 -0.074 0.000 2.740 19 G HA2 -0.369 3.458 3.960 -0.221 0.000 0.224 19 G HA3 -0.369 3.458 3.960 -0.221 0.000 0.224 19 G C 1.689 176.563 174.900 -0.044 0.000 1.156 19 G CA 2.350 47.404 45.100 -0.077 0.000 0.766 19 G HN 1.249 9.539 8.290 -0.000 0.000 0.623 20 S N 0.160 115.862 115.700 0.003 0.000 2.369 20 S HA -0.274 4.063 4.470 -0.221 0.000 0.225 20 S C 2.285 176.912 174.600 0.045 0.000 1.043 20 S CA 1.903 60.150 58.200 0.077 0.000 1.074 20 S CB -1.257 62.016 63.200 0.123 0.000 0.962 20 S HN 0.510 8.820 8.310 -0.000 0.000 0.433 21 C N 2.635 121.839 119.300 -0.160 0.000 2.419 21 C HA 0.052 4.379 4.460 -0.221 0.000 0.283 21 C C 2.740 177.395 174.990 -0.558 0.000 1.373 21 C CA 0.854 59.447 59.018 -0.709 0.000 1.781 21 C CB -1.415 26.016 27.740 -0.516 0.000 1.886 21 C HN 0.821 9.051 8.230 -0.000 0.000 0.520 22 K N 1.239 121.535 120.400 -0.173 0.000 2.029 22 K HA -0.051 4.136 4.320 -0.221 0.000 0.205 22 K C 1.846 178.674 176.600 0.380 0.000 1.042 22 K CA 1.446 57.768 56.287 0.058 0.000 0.949 22 K CB -0.329 32.085 32.500 -0.143 0.000 0.740 22 K HN 0.258 8.508 8.250 -0.000 0.000 0.442 23 V N 1.547 121.623 119.914 0.270 0.000 2.407 23 V HA -0.212 3.775 4.120 -0.221 0.000 0.248 23 V C 2.269 178.605 176.094 0.403 0.000 1.055 23 V CA 1.892 64.412 62.300 0.367 0.000 1.049 23 V CB -0.830 31.126 31.823 0.221 0.000 0.662 23 V HN 0.363 8.553 8.190 -0.000 0.000 0.455 24 F N 0.712 120.824 119.950 0.270 0.000 2.069 24 F HA -0.224 4.321 4.527 0.031 0.000 0.298 24 F C 2.138 178.136 175.800 0.329 0.000 1.113 24 F CA 1.735 59.904 58.000 0.282 0.000 1.214 24 F CB -0.715 38.457 39.000 0.287 0.000 0.978 24 F HN 0.170 8.470 8.300 -0.000 0.000 0.474 25 F N 1.643 121.814 119.950 0.368 0.000 2.095 25 F HA -0.194 4.184 4.527 -0.249 0.000 0.298 25 F C 2.571 178.529 175.800 0.263 0.000 1.104 25 F CA 2.155 60.286 58.000 0.219 0.000 1.232 25 F CB -0.822 38.110 39.000 -0.113 0.000 0.987 25 F HN -0.069 8.231 8.300 -0.000 0.000 0.475 26 K N 0.731 121.290 120.400 0.266 0.000 1.977 26 K HA -0.240 3.947 4.320 -0.221 0.000 0.218 26 K C 2.258 178.911 176.600 0.088 0.000 1.051 26 K CA 2.175 58.517 56.287 0.091 0.000 0.953 26 K CB -0.561 32.016 32.500 0.127 0.000 0.727 26 K HN 0.251 8.501 8.250 -0.000 0.000 0.445 27 R N 0.015 120.625 120.500 0.184 0.000 2.200 27 R HA -0.113 4.095 4.340 -0.221 0.000 0.234 27 R C 2.324 178.721 176.300 0.161 0.000 1.127 27 R CA 1.001 57.195 56.100 0.157 0.000 0.989 27 R CB -0.263 30.137 30.300 0.167 0.000 0.869 27 R HN 0.309 8.579 8.270 -0.000 0.000 0.459 28 A N 0.848 123.815 122.820 0.244 0.000 1.832 28 A HA -0.107 4.080 4.320 -0.221 0.000 0.214 28 A C 2.312 180.001 177.584 0.174 0.000 1.200 28 A CA 1.326 53.553 52.037 0.316 0.000 0.610 28 A CB -0.817 18.490 19.000 0.511 0.000 0.842 28 A HN 0.066 8.216 8.150 -0.000 0.000 0.444 29 V N 0.107 120.059 119.914 0.063 0.000 2.226 29 V HA -0.410 3.578 4.120 -0.221 0.000 0.254 29 V C 2.493 178.593 176.094 0.009 0.000 1.065 29 V CA 2.822 65.098 62.300 -0.039 0.000 1.039 29 V CB -1.109 30.538 31.823 -0.292 0.000 0.653 29 V HN 0.702 8.892 8.190 -0.000 0.000 0.450 30 E N -0.402 119.800 120.200 0.003 0.000 2.005 30 E HA -0.130 4.087 4.350 -0.221 0.000 0.198 30 E C 2.035 178.652 176.600 0.028 0.000 1.010 30 E CA 1.842 58.245 56.400 0.007 0.000 0.825 30 E CB -0.547 29.165 29.700 0.020 0.000 0.769 30 E HN 0.615 8.975 8.360 -0.000 0.000 0.456 31 G N -0.774 108.060 108.800 0.056 0.000 2.687 31 G HA2 -0.082 3.745 3.960 -0.221 0.000 0.222 31 G HA3 -0.082 3.745 3.960 -0.221 0.000 0.222 31 G C 0.092 175.033 174.900 0.068 0.000 1.445 31 G CA -0.280 44.850 45.100 0.050 0.000 0.836 31 G HN 0.165 8.455 8.290 -0.000 0.000 0.598 32 Q N 1.472 121.318 119.800 0.076 0.000 2.815 32 Q HA 0.061 4.268 4.340 -0.221 0.000 0.235 32 Q C -0.557 175.534 176.000 0.152 0.000 1.354 32 Q CA -0.395 55.447 55.803 0.065 0.000 0.953 32 Q CB -0.465 28.263 28.738 -0.017 0.000 1.613 32 Q HN 0.578 8.848 8.270 -0.000 0.000 0.572 33 H N 3.737 122.812 119.070 0.008 0.000 2.472 33 H HA 0.194 4.618 4.556 -0.220 0.000 0.335 33 H C -0.606 174.626 175.328 -0.160 0.000 1.136 33 H CA 0.172 56.163 56.048 -0.094 0.000 1.264 33 H CB 0.991 30.710 29.762 -0.070 0.000 1.486 33 H HN 0.742 9.022 8.280 -0.000 0.000 0.517 34 N N 3.322 121.179 118.700 -1.404 0.000 3.996 34 N HA -0.220 4.387 4.740 -0.221 0.000 0.296 34 N C -2.288 172.882 175.510 -0.566 0.000 2.150 34 N CA 0.343 52.783 53.050 -1.017 0.000 2.698 34 N CB -1.261 36.883 38.487 -0.571 0.000 0.443 34 N HN 0.506 8.886 8.380 -0.000 0.000 0.615 35 Y N 3.964 123.842 120.300 -0.702 0.000 2.836 35 Y HA 0.372 4.794 4.550 -0.214 0.000 0.359 35 Y C 0.687 176.489 175.900 -0.162 0.000 1.060 35 Y CA -0.915 56.962 58.100 -0.371 0.000 1.161 35 Y CB 0.451 38.765 38.460 -0.242 0.000 1.225 35 Y HN 0.575 8.855 8.280 -0.000 0.000 0.621 36 L N 1.693 122.912 121.223 -0.006 0.000 2.869 36 L HA 0.008 4.215 4.340 -0.221 0.000 0.240 36 L C 0.957 177.849 176.870 0.038 0.000 1.448 36 L CA 0.276 55.123 54.840 0.013 0.000 1.158 36 L CB -0.756 41.297 42.059 -0.010 0.000 1.497 36 L HN 0.801 9.031 8.230 -0.000 0.000 0.447 37 C N 0.490 119.833 119.300 0.072 0.000 0.168 37 C HA -0.347 3.981 4.460 -0.221 0.000 0.017 37 C C 1.953 176.963 174.990 0.034 0.000 0.171 37 C CA -0.036 59.021 59.018 0.065 0.000 0.499 37 C CB -0.390 27.388 27.740 0.064 0.000 3.212 37 C HN 0.801 9.031 8.230 -0.000 0.000 1.118 38 A N 1.663 124.501 122.820 0.029 0.000 2.268 38 A HA 0.448 4.635 4.320 -0.221 0.000 0.221 38 A C 1.752 179.345 177.584 0.015 0.000 1.287 38 A CA 1.624 53.670 52.037 0.014 0.000 0.902 38 A CB -1.244 17.766 19.000 0.016 0.000 0.877 38 A HN 2.885 11.036 8.150 -0.000 0.000 0.487 39 G N 0.746 109.558 108.800 0.020 0.000 2.263 39 G HA2 -0.287 3.540 3.960 -0.221 0.000 0.266 39 G HA3 -0.287 3.540 3.960 -0.221 0.000 0.266 39 G C 0.512 175.423 174.900 0.018 0.000 0.817 39 G CA 0.759 45.872 45.100 0.020 0.000 1.111 39 G HN 0.646 8.936 8.290 -0.000 0.000 0.445 40 R N 1.302 121.815 120.500 0.022 0.000 2.860 40 R HA 0.148 4.355 4.340 -0.221 0.000 0.282 40 R C 0.561 176.874 176.300 0.022 0.000 1.408 40 R CA -0.641 55.471 56.100 0.020 0.000 1.636 40 R CB -0.927 29.383 30.300 0.017 0.000 1.187 40 R HN 0.354 8.624 8.270 -0.000 0.000 0.611 41 N N 3.069 121.781 118.700 0.020 0.000 2.823 41 N HA -0.315 4.292 4.740 -0.221 0.000 0.287 41 N C -1.189 174.334 175.510 0.023 0.000 1.007 41 N CA 1.847 54.909 53.050 0.020 0.000 0.840 41 N CB -0.884 37.613 38.487 0.016 0.000 0.944 41 N HN 0.832 9.212 8.380 -0.000 0.000 0.590 42 D N -1.711 118.706 120.400 0.028 0.000 3.241 42 D HA -0.223 4.284 4.640 -0.221 0.000 0.248 42 D C 0.042 176.361 176.300 0.033 0.000 1.093 42 D CA 0.560 54.579 54.000 0.032 0.000 0.940 42 D CB -1.917 38.899 40.800 0.027 0.000 0.980 42 D HN 0.552 8.922 8.370 -0.000 0.000 0.421 43 C N 2.610 121.934 119.300 0.040 0.000 2.634 43 C HA 0.403 4.730 4.460 -0.221 0.000 0.418 43 C C 0.894 175.912 174.990 0.046 0.000 1.373 43 C CA -0.765 58.278 59.018 0.042 0.000 1.756 43 C CB -0.723 27.044 27.740 0.045 0.000 2.589 43 C HN 0.517 8.747 8.230 -0.000 0.000 0.602 44 I N 7.553 128.147 120.570 0.039 0.000 2.325 44 I HA 0.288 4.325 4.170 -0.221 0.000 0.291 44 I C 0.345 176.489 176.117 0.045 0.000 1.019 44 I CA -0.658 60.664 61.300 0.037 0.000 1.302 44 I CB 0.450 38.466 38.000 0.027 0.000 1.401 44 I HN 0.583 8.793 8.210 -0.000 0.000 0.485 45 I N 6.042 126.643 120.570 0.052 0.000 3.517 45 I HA 0.190 4.227 4.170 -0.221 0.000 0.346 45 I C 0.054 176.198 176.117 0.046 0.000 1.510 45 I CA 0.347 61.683 61.300 0.061 0.000 1.090 45 I CB -0.588 37.467 38.000 0.091 0.000 1.506 45 I HN 0.522 8.732 8.210 -0.000 0.000 0.477 46 D N -0.911 119.509 120.400 0.034 0.000 3.225 46 D HA 0.281 4.789 4.640 -0.221 0.000 0.294 46 D C 1.019 177.331 176.300 0.019 0.000 1.306 46 D CA -0.613 53.401 54.000 0.024 0.000 1.019 46 D CB 0.330 41.141 40.800 0.017 0.000 1.344 46 D HN -0.402 7.968 8.370 -0.000 0.000 0.615 47 K N -0.716 119.693 120.400 0.014 0.000 3.566 47 K HA -0.222 3.965 4.320 -0.221 0.000 0.205 47 K C 1.373 177.980 176.600 0.010 0.000 0.854 47 K CA 1.793 58.086 56.287 0.010 0.000 0.745 47 K CB -0.457 32.049 32.500 0.010 0.000 1.849 47 K HN 0.385 8.635 8.250 -0.000 0.000 0.578 48 I N -1.115 119.463 120.570 0.013 0.000 4.139 48 I HA 0.090 4.127 4.170 -0.221 0.000 0.320 48 I C -0.252 175.874 176.117 0.016 0.000 1.290 48 I CA 0.226 61.534 61.300 0.013 0.000 1.253 48 I CB 0.001 38.009 38.000 0.014 0.000 1.122 48 I HN 0.140 8.350 8.210 -0.000 0.000 0.421 49 R N 2.270 122.782 120.500 0.019 0.000 3.125 49 R HA -0.149 4.058 4.340 -0.221 0.000 0.258 49 R C -0.207 176.110 176.300 0.028 0.000 0.968 49 R CA 0.213 56.328 56.100 0.024 0.000 0.656 49 R CB -1.562 28.750 30.300 0.020 0.000 1.251 49 R HN 0.407 8.677 8.270 -0.000 0.000 0.428 50 R N 0.203 120.722 120.500 0.031 0.000 2.561 50 R HA 0.368 4.575 4.340 -0.221 0.000 0.297 50 R C -0.826 175.498 176.300 0.041 0.000 0.969 50 R CA -1.127 54.992 56.100 0.032 0.000 0.879 50 R CB 1.331 31.645 30.300 0.024 0.000 1.178 50 R HN 0.191 8.461 8.270 -0.000 0.000 0.445 51 K N 3.442 123.869 120.400 0.045 0.000 2.187 51 K HA 0.131 4.319 4.320 -0.221 0.000 0.242 51 K C -0.064 176.562 176.600 0.043 0.000 1.179 51 K CA -0.233 56.089 56.287 0.058 0.000 1.097 51 K CB 0.152 32.697 32.500 0.074 0.000 1.634 51 K HN 0.480 8.730 8.250 -0.000 0.000 0.335 52 N N 0.560 119.285 118.700 0.042 0.000 2.443 52 N HA -0.129 4.478 4.740 -0.221 0.000 0.184 52 N C 0.105 175.634 175.510 0.031 0.000 1.037 52 N CA 0.615 53.684 53.050 0.032 0.000 0.896 52 N CB -0.154 38.353 38.487 0.032 0.000 0.959 52 N HN 0.446 8.826 8.380 -0.000 0.000 0.442 53 C N 0.642 119.969 119.300 0.044 0.000 3.102 53 C HA 0.156 4.483 4.460 -0.221 0.000 0.386 53 C C -1.889 173.146 174.990 0.075 0.000 1.065 53 C CA -1.149 57.897 59.018 0.045 0.000 1.299 53 C CB 0.789 28.556 27.740 0.045 0.000 1.660 53 C HN 0.082 8.312 8.230 -0.000 0.000 0.517 54 P HA -0.132 4.288 4.420 -0.000 0.000 0.217 54 P C 1.513 178.896 177.300 0.139 0.000 1.148 54 P CA 2.563 65.691 63.100 0.048 0.000 0.828 54 P CB 0.107 31.750 31.700 -0.094 0.000 0.783 55 A N -0.085 122.796 122.820 0.101 0.000 1.902 55 A HA -0.221 3.966 4.320 -0.221 0.000 0.217 55 A C 2.579 180.366 177.584 0.337 0.000 1.181 55 A CA 1.908 54.085 52.037 0.233 0.000 0.623 55 A CB -1.826 17.233 19.000 0.099 0.000 0.818 55 A HN 0.386 8.536 8.150 -0.000 0.000 0.443 56 C N -0.560 118.874 119.300 0.223 0.000 2.432 56 C HA 0.041 4.368 4.460 -0.221 0.000 0.282 56 C C 2.680 177.818 174.990 0.245 0.000 1.388 56 C CA 1.108 60.242 59.018 0.193 0.000 1.777 56 C CB -1.505 26.310 27.740 0.125 0.000 1.882 56 C HN 0.642 8.872 8.230 -0.000 0.000 0.520 57 R N -1.318 119.390 120.500 0.345 0.000 2.092 57 R HA -0.118 4.089 4.340 -0.221 0.000 0.231 57 R C 2.200 178.753 176.300 0.422 0.000 1.119 57 R CA 1.860 58.193 56.100 0.389 0.000 0.970 57 R CB -0.662 29.951 30.300 0.522 0.000 0.864 57 R HN 0.728 8.998 8.270 -0.000 0.000 0.440 58 Y N 1.020 121.588 120.300 0.446 0.000 2.163 58 Y HA -0.183 4.240 4.550 -0.211 0.000 0.288 58 Y C 2.448 178.420 175.900 0.119 0.000 1.136 58 Y CA 1.696 59.965 58.100 0.280 0.000 1.147 58 Y CB -0.191 38.166 38.460 -0.171 0.000 0.987 58 Y HN -0.067 8.213 8.280 -0.000 0.000 0.509 59 R N 0.649 121.395 120.500 0.410 0.000 2.103 59 R HA -0.195 4.012 4.340 -0.221 0.000 0.242 59 R C 1.874 178.258 176.300 0.140 0.000 1.142 59 R CA 2.100 58.356 56.100 0.260 0.000 0.960 59 R CB -0.156 30.253 30.300 0.182 0.000 0.858 59 R HN 0.356 8.626 8.270 -0.000 0.000 0.439 60 K N -0.749 119.717 120.400 0.111 0.000 2.400 60 K HA 0.018 4.205 4.320 -0.221 0.000 0.194 60 K C 1.974 178.548 176.600 -0.042 0.000 1.033 60 K CA 0.343 56.651 56.287 0.035 0.000 1.021 60 K CB 0.219 32.745 32.500 0.044 0.000 0.808 60 K HN 0.259 8.509 8.250 -0.000 0.000 0.505 61 C N 1.091 120.334 119.300 -0.094 0.000 2.440 61 C HA -0.039 4.289 4.460 -0.221 0.000 0.278 61 C C 2.409 177.211 174.990 -0.313 0.000 1.295 61 C CA 0.539 59.391 59.018 -0.277 0.000 1.738 61 C CB -0.775 26.682 27.740 -0.471 0.000 1.987 61 C HN 0.408 8.638 8.230 -0.000 0.000 0.492 62 L N 0.277 121.373 121.223 -0.211 0.000 2.056 62 L HA -0.189 4.018 4.340 -0.221 0.000 0.207 62 L C 2.701 179.519 176.870 -0.087 0.000 1.078 62 L CA 1.544 56.302 54.840 -0.137 0.000 0.749 62 L CB -0.888 41.177 42.059 0.010 0.000 0.901 62 L HN 0.394 8.624 8.230 -0.000 0.000 0.433 63 Q N 0.095 119.864 119.800 -0.052 0.000 2.119 63 Q HA -0.116 4.091 4.340 -0.221 0.000 0.201 63 Q C 2.487 178.458 176.000 -0.048 0.000 0.972 63 Q CA 1.428 57.215 55.803 -0.028 0.000 0.847 63 Q CB -0.266 28.473 28.738 0.001 0.000 0.903 63 Q HN 0.546 8.816 8.270 -0.000 0.000 0.433 64 A N 0.547 123.322 122.820 -0.075 0.000 1.898 64 A HA 0.114 4.301 4.320 -0.221 0.000 0.216 64 A C 1.480 179.006 177.584 -0.096 0.000 1.181 64 A CA 1.370 53.355 52.037 -0.086 0.000 0.620 64 A CB -0.500 18.431 19.000 -0.114 0.000 0.819 64 A HN 0.486 8.636 8.150 -0.000 0.000 0.442 65 G N -2.048 106.675 108.800 -0.128 0.000 2.618 65 G HA2 -0.038 3.789 3.960 -0.221 0.000 0.180 65 G HA3 -0.038 3.789 3.960 -0.221 0.000 0.180 65 G C -0.217 174.571 174.900 -0.187 0.000 1.092 65 G CA 0.105 45.125 45.100 -0.132 0.000 0.856 65 G HN 0.510 8.800 8.290 -0.000 0.000 0.496 66 M N 1.107 120.532 119.600 -0.291 0.000 2.066 66 M HA 0.597 4.944 4.480 -0.221 0.000 0.340 66 M C -0.605 175.253 176.300 -0.737 0.000 1.053 66 M CA -0.696 54.337 55.300 -0.444 0.000 0.983 66 M CB 0.788 33.095 32.600 -0.489 0.000 1.520 66 M HN 0.355 8.645 8.290 -0.000 0.000 0.428 67 N N 4.549 122.946 118.700 -0.505 0.000 2.397 67 N HA 0.321 4.928 4.740 -0.221 0.000 0.291 67 N C 0.613 176.074 175.510 -0.082 0.000 1.065 67 N CA -0.608 52.232 53.050 -0.350 0.000 0.884 67 N CB 1.603 40.041 38.487 -0.082 0.000 1.551 67 N HN 0.821 9.201 8.380 -0.000 0.000 0.487 68 L N 1.350 122.670 121.223 0.162 0.000 2.352 68 L HA -0.302 3.905 4.340 -0.221 0.000 0.247 68 L C -0.035 176.816 176.870 -0.031 0.000 1.123 68 L CA 1.899 56.829 54.840 0.151 0.000 0.824 68 L CB -0.218 41.909 42.059 0.113 0.000 0.987 68 L HN 0.713 8.943 8.230 -0.000 0.000 0.426 69 E N 0.648 120.831 120.200 -0.028 0.000 1.775 69 E HA 0.324 4.541 4.350 -0.221 0.000 0.266 69 E C 0.156 176.722 176.600 -0.057 0.000 1.191 69 E CA 0.693 57.063 56.400 -0.051 0.000 1.048 69 E CB -0.080 29.608 29.700 -0.020 0.000 1.081 69 E HN 0.445 8.805 8.360 -0.000 0.000 0.434 70 A N 3.318 126.096 122.820 -0.070 0.000 1.669 70 A HA -0.318 3.869 4.320 -0.221 0.000 0.233 70 A C 0.921 178.466 177.584 -0.065 0.000 1.177 70 A CA 1.001 52.993 52.037 -0.076 0.000 0.765 70 A CB -0.862 18.066 19.000 -0.121 0.000 1.163 70 A HN 0.617 8.767 8.150 -0.000 0.000 0.276 71 R N 0.000 120.460 120.500 -0.067 0.000 0.000 71 R HA 0.000 4.207 4.340 -0.221 0.000 0.000 71 R CA 0.000 56.062 56.100 -0.063 0.000 0.000 71 R CB 0.000 30.250 30.300 -0.084 0.000 0.000 71 R HN 0.000 8.270 8.270 -0.000 0.000 0.000