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 2jxl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDDIYKAAVE QLTEEQKNEF KAAFDIFVLG AEDGCISTKE LGKVMRMLGQ DATA SEQUENCE NPTPEELQEM IDEVDEDGSG TVDFDEWLVM MARCMKDDS 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 M HA 0.000 4.491 4.480 0.019 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 D N 2.179 122.594 120.400 0.024 0.000 2.736 2 D HA 0.378 4.977 4.640 -0.069 0.000 0.243 2 D C -0.236 176.032 176.300 -0.053 0.000 1.304 2 D CA 0.035 54.017 54.000 -0.030 0.000 0.934 2 D CB 2.495 43.293 40.800 -0.004 0.000 1.382 2 D HN 0.014 8.407 8.370 0.038 0.000 0.571 3 D N 3.293 123.642 120.400 -0.084 0.000 2.224 3 D HA -0.177 4.439 4.640 -0.039 0.000 0.205 3 D C 0.871 177.114 176.300 -0.095 0.000 0.965 3 D CA 2.174 56.134 54.000 -0.068 0.000 0.852 3 D CB 0.369 41.133 40.800 -0.060 0.000 0.947 3 D HN 0.460 8.775 8.370 -0.092 0.000 0.494 4 I N -1.042 119.410 120.570 -0.196 0.000 2.394 4 I HA -0.371 3.712 4.170 -0.145 0.000 0.251 4 I C 0.995 177.007 176.117 -0.174 0.000 1.136 4 I CA 2.563 63.719 61.300 -0.241 0.000 1.425 4 I CB 0.210 37.971 38.000 -0.398 0.000 1.079 4 I HN -0.322 7.713 8.210 -0.241 0.030 0.425 5 Y N -2.811 117.462 120.300 -0.045 0.000 2.269 5 Y HA -0.214 4.305 4.550 -0.053 0.000 0.294 5 Y C 1.752 177.619 175.900 -0.056 0.000 1.120 5 Y CA 0.765 58.831 58.100 -0.057 0.000 1.159 5 Y CB -0.542 37.872 38.460 -0.077 0.000 1.024 5 Y HN -0.866 7.247 8.280 -0.248 0.018 0.532 6 K N 0.421 120.878 120.400 0.095 0.000 2.211 6 K HA -0.315 4.020 4.320 0.025 0.000 0.203 6 K C 2.097 178.711 176.600 0.022 0.000 1.050 6 K CA 2.450 58.757 56.287 0.033 0.000 0.945 6 K CB -1.059 31.444 32.500 0.005 0.000 0.732 6 K HN -0.236 8.061 8.250 0.079 0.000 0.451 7 A N -0.923 121.906 122.820 0.015 0.000 1.930 7 A HA -0.181 4.141 4.320 0.004 0.000 0.217 7 A C 1.825 179.423 177.584 0.023 0.000 1.175 7 A CA 2.865 54.907 52.037 0.008 0.000 0.627 7 A CB -1.131 17.863 19.000 -0.011 0.000 0.815 7 A HN -0.130 7.992 8.150 0.009 0.033 0.443 8 A N -2.598 120.247 122.820 0.041 0.000 1.935 8 A HA -0.072 4.271 4.320 0.039 0.000 0.214 8 A C 1.304 178.923 177.584 0.059 0.000 1.178 8 A CA 2.327 54.394 52.037 0.050 0.000 0.640 8 A CB -0.561 18.478 19.000 0.066 0.000 0.825 8 A HN -0.777 7.403 8.150 0.051 0.000 0.447 9 V N -2.775 117.175 119.914 0.060 0.000 2.667 9 V HA -0.324 3.859 4.120 0.105 0.000 0.252 9 V C 2.399 178.536 176.094 0.072 0.000 1.065 9 V CA 2.545 64.888 62.300 0.072 0.000 1.083 9 V CB -0.123 31.718 31.823 0.031 0.000 0.692 9 V HN -0.354 7.871 8.190 0.059 0.000 0.468 10 E N -1.119 119.108 120.200 0.044 0.000 2.208 10 E HA -0.193 4.180 4.350 0.038 0.000 0.193 10 E C 1.121 177.743 176.600 0.037 0.000 0.988 10 E CA 2.605 59.026 56.400 0.035 0.000 0.828 10 E CB -0.198 29.514 29.700 0.019 0.000 0.763 10 E HN -0.258 8.006 8.360 0.037 0.118 0.478 11 Q N -4.180 115.642 119.800 0.038 0.000 2.322 11 Q HA 0.006 4.362 4.340 0.027 0.000 0.203 11 Q C 0.618 176.643 176.000 0.040 0.000 0.923 11 Q CA -0.420 55.402 55.803 0.033 0.000 0.949 11 Q CB -0.024 28.730 28.738 0.027 0.000 1.039 11 Q HN -0.587 7.585 8.270 0.040 0.121 0.496 12 L N -0.644 120.613 121.223 0.057 0.000 2.470 12 L HA -0.054 4.321 4.340 0.058 0.000 0.243 12 L C 0.519 177.412 176.870 0.039 0.000 1.227 12 L CA 0.135 55.013 54.840 0.063 0.000 0.824 12 L CB 0.323 42.450 42.059 0.113 0.000 1.175 12 L HN -0.804 7.258 8.230 0.065 0.206 0.503 13 T N -1.657 112.910 114.554 0.022 0.000 2.918 13 T HA 0.116 4.472 4.350 0.010 0.000 0.283 13 T C 0.989 175.686 174.700 -0.006 0.000 1.001 13 T CA -1.802 60.301 62.100 0.004 0.000 1.041 13 T CB 1.571 70.434 68.868 -0.008 0.000 1.028 13 T HN -0.185 8.067 8.240 0.021 0.000 0.511 14 E N 4.696 124.894 120.200 -0.004 0.000 2.130 14 E HA -0.420 3.935 4.350 0.009 0.000 0.196 14 E C 1.985 178.568 176.600 -0.028 0.000 0.998 14 E CA 3.450 59.847 56.400 -0.004 0.000 0.806 14 E CB -0.081 29.618 29.700 -0.001 0.000 0.738 14 E HN 0.678 9.037 8.360 -0.001 0.000 0.459 15 E N -1.737 118.437 120.200 -0.044 0.000 2.110 15 E HA -0.300 4.015 4.350 -0.059 0.000 0.193 15 E C 2.582 179.095 176.600 -0.145 0.000 0.988 15 E CA 3.021 59.379 56.400 -0.071 0.000 0.804 15 E CB -0.520 29.145 29.700 -0.059 0.000 0.745 15 E HN -0.589 7.735 8.360 -0.033 0.016 0.458 16 Q N -0.746 118.950 119.800 -0.173 0.000 1.993 16 Q HA -0.305 3.733 4.340 -0.504 0.000 0.202 16 Q C 2.321 178.014 176.000 -0.512 0.000 0.984 16 Q CA 3.080 58.653 55.803 -0.385 0.000 0.837 16 Q CB -0.347 28.268 28.738 -0.205 0.000 0.902 16 Q HN -0.539 7.570 8.270 -0.105 0.099 0.423 17 K N -1.468 118.854 120.400 -0.130 0.000 2.113 17 K HA -0.350 4.151 4.320 0.301 0.000 0.208 17 K C 2.702 179.340 176.600 0.063 0.000 1.047 17 K CA 2.584 58.923 56.287 0.087 0.000 0.928 17 K CB -0.777 31.800 32.500 0.128 0.000 0.716 17 K HN -0.444 7.772 8.250 -0.057 0.000 0.446 18 N N -0.763 117.921 118.700 -0.028 0.000 2.244 18 N HA -0.218 4.532 4.740 0.017 0.000 0.183 18 N C 2.366 177.845 175.510 -0.051 0.000 1.016 18 N CA 2.933 55.970 53.050 -0.021 0.000 0.866 18 N CB -0.283 38.184 38.487 -0.033 0.000 0.980 18 N HN -0.280 8.054 8.380 -0.056 0.012 0.430 19 E N 0.705 120.813 120.200 -0.153 0.000 2.047 19 E HA -0.250 4.058 4.350 -0.070 0.000 0.191 19 E C 2.297 178.897 176.600 -0.000 0.000 0.987 19 E CA 3.034 59.347 56.400 -0.145 0.000 0.799 19 E CB -0.196 29.335 29.700 -0.282 0.000 0.752 19 E HN -0.343 7.748 8.360 -0.237 0.127 0.449 20 F N -1.182 118.879 119.950 0.184 0.000 2.126 20 F HA -0.302 4.440 4.527 0.359 0.000 0.299 20 F C 2.507 178.348 175.800 0.068 0.000 1.096 20 F CA 2.182 60.358 58.000 0.293 0.000 1.255 20 F CB -0.875 38.426 39.000 0.503 0.000 0.997 20 F HN -0.000 8.048 8.300 -0.420 0.000 0.479 21 K N -1.029 119.498 120.400 0.212 0.000 2.211 21 K HA -0.355 3.510 4.320 -0.759 0.000 0.203 21 K C 2.023 178.511 176.600 -0.186 0.000 1.050 21 K CA 3.119 59.264 56.287 -0.236 0.000 0.945 21 K CB -0.040 32.351 32.500 -0.183 0.000 0.732 21 K HN -0.278 8.137 8.250 0.275 0.000 0.451 22 A N -1.107 121.673 122.820 -0.067 0.000 1.850 22 A HA -0.036 4.243 4.320 -0.069 0.000 0.212 22 A C 1.744 179.298 177.584 -0.051 0.000 1.208 22 A CA 2.529 54.534 52.037 -0.053 0.000 0.609 22 A CB -0.680 18.306 19.000 -0.023 0.000 0.860 22 A HN -0.829 7.166 8.150 -0.014 0.147 0.448 23 A N -1.133 121.666 122.820 -0.035 0.000 1.948 23 A HA -0.292 4.065 4.320 0.062 0.000 0.220 23 A C 1.860 179.272 177.584 -0.287 0.000 1.177 23 A CA 2.866 54.869 52.037 -0.058 0.000 0.636 23 A CB -0.696 18.315 19.000 0.018 0.000 0.815 23 A HN 0.239 8.394 8.150 0.007 0.000 0.449 24 F N -1.678 117.872 119.950 -0.666 0.000 2.146 24 F HA -0.368 3.454 4.527 -1.175 0.000 0.298 24 F C 0.887 176.457 175.800 -0.383 0.000 1.096 24 F CA 3.566 61.058 58.000 -0.848 0.000 1.275 24 F CB 0.428 38.877 39.000 -0.918 0.000 1.008 24 F HN -0.167 7.932 8.300 -0.303 0.019 0.480 25 D N -0.440 119.865 120.400 -0.158 0.000 2.178 25 D HA -0.263 4.265 4.640 -0.186 0.000 0.202 25 D C 1.347 177.572 176.300 -0.126 0.000 0.974 25 D CA 3.202 57.115 54.000 -0.144 0.000 0.841 25 D CB -0.056 40.698 40.800 -0.078 0.000 0.953 25 D HN -0.697 7.535 8.370 -0.089 0.085 0.478 26 I N -2.744 117.801 120.570 -0.041 0.000 2.546 26 I HA -0.333 3.827 4.170 -0.017 0.000 0.255 26 I C 2.134 178.284 176.117 0.054 0.000 1.163 26 I CA 2.738 64.058 61.300 0.033 0.000 1.457 26 I CB 0.122 38.191 38.000 0.115 0.000 1.092 26 I HN -0.435 7.638 8.210 -0.040 0.113 0.434 27 F N -2.007 117.785 119.950 -0.263 0.000 2.234 27 F HA -0.067 4.369 4.527 -0.152 0.000 0.296 27 F C 1.642 177.267 175.800 -0.292 0.000 1.089 27 F CA 2.525 60.374 58.000 -0.252 0.000 1.343 27 F CB 0.522 39.351 39.000 -0.284 0.000 1.040 27 F HN -0.711 7.560 8.300 0.167 0.129 0.498 28 V N -4.144 115.624 119.914 -0.243 0.000 3.573 28 V HA -0.037 3.963 4.120 -0.201 0.000 0.270 28 V C 1.042 177.046 176.094 -0.150 0.000 1.221 28 V CA 0.746 62.891 62.300 -0.258 0.000 1.163 28 V CB -0.171 31.399 31.823 -0.420 0.000 0.847 28 V HN -0.401 7.579 8.190 -0.350 0.000 0.468 29 L N -1.243 119.907 121.223 -0.122 0.000 2.261 29 L HA -0.269 4.024 4.340 -0.078 0.000 0.216 29 L C 0.997 177.822 176.870 -0.075 0.000 1.114 29 L CA 1.521 56.309 54.840 -0.087 0.000 0.777 29 L CB -0.549 41.464 42.059 -0.077 0.000 0.910 29 L HN -0.734 7.220 8.230 -0.122 0.203 0.440 30 G N -4.400 104.350 108.800 -0.083 0.000 2.539 30 G HA2 -0.038 3.888 3.960 -0.058 0.000 0.215 30 G HA3 -0.038 3.880 3.960 -0.071 0.000 0.215 30 G C -0.723 174.146 174.900 -0.052 0.000 1.141 30 G CA -0.300 44.760 45.100 -0.066 0.000 0.806 30 G HN -0.536 7.651 8.290 -0.099 0.044 0.533 31 A N 0.432 123.218 122.820 -0.058 0.000 2.327 31 A HA 0.054 4.356 4.320 -0.030 0.000 0.255 31 A C -0.182 177.384 177.584 -0.030 0.000 1.099 31 A CA -0.109 51.904 52.037 -0.040 0.000 0.801 31 A CB 0.923 19.897 19.000 -0.044 0.000 1.062 31 A HN -0.646 7.340 8.150 -0.077 0.117 0.496 32 E N -1.687 118.504 120.200 -0.015 0.000 2.330 32 E HA -0.031 4.311 4.350 -0.013 0.000 0.200 32 E C 0.073 176.674 176.600 0.001 0.000 0.922 32 E CA 0.420 56.816 56.400 -0.008 0.000 0.935 32 E CB 0.279 29.976 29.700 -0.004 0.000 0.917 32 E HN 0.254 8.608 8.360 -0.010 0.000 0.491 33 D N -0.488 119.918 120.400 0.010 0.000 2.277 33 D HA 0.002 4.656 4.640 0.023 0.000 0.209 33 D C 0.049 176.372 176.300 0.039 0.000 0.970 33 D CA 0.786 54.801 54.000 0.026 0.000 0.874 33 D CB 0.373 41.193 40.800 0.034 0.000 0.982 33 D HN 0.081 8.456 8.370 0.007 0.000 0.504 34 G N -0.811 108.005 108.800 0.027 0.000 2.798 34 G HA2 -0.267 3.675 3.960 -0.029 0.000 0.167 34 G HA3 -0.267 3.743 3.960 0.084 0.000 0.167 34 G C -1.548 173.400 174.900 0.081 0.000 1.082 34 G CA -0.487 44.635 45.100 0.037 0.000 0.905 34 G HN 0.126 8.421 8.290 0.009 0.000 0.514 35 C N -2.052 117.253 119.300 0.009 0.000 3.318 35 C HA 0.378 4.926 4.460 0.145 0.000 0.329 35 C C -2.131 172.841 174.990 -0.030 0.000 1.449 35 C CA -1.558 57.492 59.018 0.053 0.000 1.397 35 C CB 4.155 31.958 27.740 0.104 0.000 1.810 35 C HN -0.352 7.864 8.230 -0.024 0.000 0.449 36 I N 0.438 121.033 120.570 0.041 0.000 2.439 36 I HA 0.249 4.429 4.170 0.016 0.000 0.283 36 I C -1.555 174.617 176.117 0.091 0.000 1.023 36 I CA -0.446 60.888 61.300 0.056 0.000 1.100 36 I CB 1.701 39.766 38.000 0.108 0.000 1.238 36 I HN -0.053 8.229 8.210 0.120 0.000 0.445 37 S N 6.688 122.425 115.700 0.062 0.000 2.610 37 S HA 0.377 4.887 4.470 0.067 0.000 0.273 37 S C 1.020 175.657 174.600 0.062 0.000 1.274 37 S CA -1.426 56.809 58.200 0.058 0.000 1.023 37 S CB 1.935 65.157 63.200 0.037 0.000 0.962 37 S HN 0.378 8.712 8.310 0.041 0.000 0.523 38 T N 3.274 117.862 114.554 0.057 0.000 2.822 38 T HA -0.433 3.957 4.350 0.066 0.000 0.270 38 T C 1.421 176.145 174.700 0.040 0.000 1.064 38 T CA 4.125 66.257 62.100 0.053 0.000 1.131 38 T CB -0.113 68.780 68.868 0.042 0.000 0.858 38 T HN 0.841 9.114 8.240 0.054 0.000 0.483 39 K N -0.142 120.277 120.400 0.031 0.000 2.002 39 K HA -0.277 4.053 4.320 0.018 0.000 0.209 39 K C 2.519 179.128 176.600 0.015 0.000 1.048 39 K CA 3.228 59.526 56.287 0.019 0.000 0.930 39 K CB -0.738 31.770 32.500 0.013 0.000 0.714 39 K HN 0.005 8.234 8.250 0.032 0.040 0.438 40 E N -1.184 119.025 120.200 0.015 0.000 2.112 40 E HA -0.197 4.145 4.350 -0.013 0.000 0.190 40 E C 2.366 178.975 176.600 0.016 0.000 0.979 40 E CA 1.650 58.050 56.400 0.000 0.000 0.814 40 E CB 0.005 29.698 29.700 -0.013 0.000 0.762 40 E HN -0.828 7.545 8.360 0.021 0.000 0.460 41 L N -0.002 121.258 121.223 0.060 0.000 2.129 41 L HA -0.285 4.149 4.340 0.158 0.000 0.212 41 L C 1.937 178.856 176.870 0.082 0.000 1.087 41 L CA 2.760 57.668 54.840 0.113 0.000 0.757 41 L CB -0.463 41.680 42.059 0.141 0.000 0.896 41 L HN 0.549 8.816 8.230 0.062 0.000 0.434 42 G N -4.341 104.488 108.800 0.049 0.000 2.421 42 G HA2 -0.310 3.676 3.960 0.044 0.000 0.217 42 G HA3 -0.310 3.666 3.960 0.027 0.000 0.217 42 G C 0.568 175.479 174.900 0.018 0.000 1.143 42 G CA 1.605 46.726 45.100 0.035 0.000 0.784 42 G HN -0.506 7.784 8.290 0.042 0.025 0.541 43 K N 0.441 120.841 120.400 0.000 0.000 2.062 43 K HA -0.133 4.178 4.320 -0.014 0.000 0.205 43 K C 2.896 179.474 176.600 -0.036 0.000 1.051 43 K CA 2.657 58.931 56.287 -0.021 0.000 0.941 43 K CB 0.121 32.599 32.500 -0.038 0.000 0.719 43 K HN -0.499 7.615 8.250 0.002 0.137 0.440 44 V N 0.209 120.090 119.914 -0.055 0.000 2.594 44 V HA -0.415 3.617 4.120 -0.148 0.000 0.253 44 V C 2.039 178.136 176.094 0.005 0.000 1.069 44 V CA 3.865 66.107 62.300 -0.097 0.000 1.082 44 V CB -0.656 31.038 31.823 -0.213 0.000 0.680 44 V HN -0.346 7.817 8.190 -0.044 0.000 0.469 45 M N -1.772 117.855 119.600 0.045 0.000 2.260 45 M HA -0.382 4.154 4.480 0.094 0.000 0.261 45 M C 1.358 177.681 176.300 0.038 0.000 1.066 45 M CA 3.118 58.455 55.300 0.061 0.000 1.082 45 M CB -1.301 31.330 32.600 0.051 0.000 1.388 45 M HN -0.600 7.586 8.290 0.041 0.129 0.419 46 R N -1.846 118.663 120.500 0.015 0.000 2.127 46 R HA -0.256 4.202 4.340 0.012 -0.111 0.238 46 R C 2.387 178.694 176.300 0.011 0.000 1.134 46 R CA 2.646 58.750 56.100 0.008 0.000 0.975 46 R CB -0.751 29.545 30.300 -0.006 0.000 0.865 46 R HN -0.486 7.645 8.270 0.005 0.141 0.447 47 M N -1.416 118.190 119.600 0.010 0.000 2.175 47 M HA -0.266 4.219 4.480 0.009 0.000 0.264 47 M C 1.983 178.310 176.300 0.044 0.000 1.063 47 M CA 2.972 58.283 55.300 0.019 0.000 1.119 47 M CB -0.290 32.317 32.600 0.010 0.000 1.377 47 M HN -0.105 8.045 8.290 0.002 0.141 0.415 48 L N -2.845 118.415 121.223 0.062 0.000 2.291 48 L HA -0.113 4.272 4.340 0.074 0.000 0.214 48 L C 1.201 178.098 176.870 0.044 0.000 1.120 48 L CA 1.128 56.008 54.840 0.067 0.000 0.799 48 L CB 0.134 42.242 42.059 0.081 0.000 0.925 48 L HN -0.597 7.579 8.230 0.066 0.094 0.446 49 G N -3.400 105.420 108.800 0.034 0.000 2.192 49 G HA2 -0.331 3.641 3.960 0.019 0.000 0.193 49 G HA3 -0.331 3.644 3.960 0.024 0.000 0.193 49 G C -0.809 174.104 174.900 0.021 0.000 0.999 49 G CA -0.499 44.615 45.100 0.024 0.000 0.659 49 G HN -0.574 7.586 8.290 0.034 0.150 0.503 50 Q N 0.772 120.587 119.800 0.025 0.000 2.301 50 Q HA 0.219 4.569 4.340 0.017 0.000 0.267 50 Q C -1.951 174.060 176.000 0.020 0.000 1.035 50 Q CA -1.324 54.491 55.803 0.021 0.000 0.856 50 Q CB 2.796 31.547 28.738 0.023 0.000 1.337 50 Q HN -0.536 7.698 8.270 0.032 0.055 0.450 51 N N -0.033 118.676 118.700 0.015 0.000 2.733 51 N HA 0.303 5.052 4.740 0.016 0.000 0.271 51 N C -2.009 173.509 175.510 0.012 0.000 1.720 51 N CA -2.592 50.466 53.050 0.013 0.000 0.803 51 N CB -0.359 38.134 38.487 0.009 0.000 1.208 51 N HN 0.116 8.504 8.380 0.013 0.000 0.498 52 P HA 0.139 4.565 4.420 0.010 0.000 0.272 52 P C 0.239 177.546 177.300 0.012 0.000 1.223 52 P CA -0.497 62.611 63.100 0.013 0.000 0.784 52 P CB 0.834 32.543 31.700 0.015 0.000 0.923 53 T N 0.217 114.777 114.554 0.010 0.000 2.855 53 T HA 0.001 4.356 4.350 0.008 0.000 0.322 53 T C 0.475 175.182 174.700 0.012 0.000 1.088 53 T CA -1.263 60.843 62.100 0.009 0.000 1.104 53 T CB -0.569 68.304 68.868 0.007 0.000 0.996 53 T HN -0.054 8.192 8.240 0.009 0.000 0.549 54 P HA -0.114 4.315 4.420 0.016 0.000 0.215 54 P C 1.631 178.939 177.300 0.014 0.000 1.157 54 P CA 2.481 65.589 63.100 0.013 0.000 0.859 54 P CB 0.201 31.907 31.700 0.010 0.000 0.786 55 E N -1.600 118.607 120.200 0.011 0.000 2.153 55 E HA -0.249 4.108 4.350 0.012 0.000 0.194 55 E C 2.485 179.092 176.600 0.011 0.000 0.988 55 E CA 2.932 59.339 56.400 0.011 0.000 0.811 55 E CB -0.593 29.112 29.700 0.008 0.000 0.746 55 E HN 0.393 8.759 8.360 0.010 0.000 0.466 56 E N -2.071 118.135 120.200 0.010 0.000 2.150 56 E HA -0.266 4.089 4.350 0.007 0.000 0.193 56 E C 2.159 178.766 176.600 0.011 0.000 0.985 56 E CA 2.635 59.040 56.400 0.009 0.000 0.814 56 E CB -0.304 29.401 29.700 0.007 0.000 0.752 56 E HN 0.258 8.601 8.360 0.010 0.022 0.466 57 L N -1.633 119.599 121.223 0.016 0.000 1.970 57 L HA -0.366 3.987 4.340 0.020 0.000 0.212 57 L C 1.922 178.805 176.870 0.021 0.000 1.071 57 L CA 3.218 58.071 54.840 0.022 0.000 0.751 57 L CB -0.284 41.794 42.059 0.030 0.000 0.889 57 L HN -0.822 7.295 8.230 0.016 0.123 0.432 58 Q N -1.923 117.890 119.800 0.021 0.000 2.297 58 Q HA -0.410 3.946 4.340 0.027 0.000 0.208 58 Q C 2.230 178.239 176.000 0.015 0.000 0.981 58 Q CA 2.640 58.456 55.803 0.021 0.000 0.876 58 Q CB -0.771 27.979 28.738 0.020 0.000 0.921 58 Q HN -0.423 7.859 8.270 0.021 0.000 0.446 59 E N 0.451 120.658 120.200 0.010 0.000 2.038 59 E HA -0.319 4.034 4.350 0.006 0.000 0.195 59 E C 2.395 178.996 176.600 0.001 0.000 1.000 59 E CA 2.808 59.211 56.400 0.005 0.000 0.803 59 E CB -0.465 29.237 29.700 0.004 0.000 0.750 59 E HN -0.653 7.556 8.360 0.011 0.157 0.448 60 M N -1.845 117.753 119.600 -0.003 0.000 2.296 60 M HA -0.268 4.201 4.480 -0.019 0.000 0.265 60 M C 2.641 178.932 176.300 -0.015 0.000 1.064 60 M CA 3.715 59.006 55.300 -0.015 0.000 1.109 60 M CB 0.266 32.852 32.600 -0.023 0.000 1.396 60 M HN -0.817 7.473 8.290 0.001 0.000 0.430 61 I N -0.893 119.678 120.570 0.002 0.000 2.761 61 I HA -0.472 3.702 4.170 0.005 0.000 0.261 61 I C 1.098 177.222 176.117 0.012 0.000 1.198 61 I CA 3.551 64.859 61.300 0.013 0.000 1.482 61 I CB -0.711 37.309 38.000 0.034 0.000 1.100 61 I HN -0.414 7.672 8.210 0.008 0.129 0.445 62 D N 1.409 121.814 120.400 0.009 0.000 2.097 62 D HA -0.309 4.340 4.640 0.015 0.000 0.197 62 D C 1.207 177.511 176.300 0.006 0.000 0.984 62 D CA 3.793 57.799 54.000 0.010 0.000 0.826 62 D CB -0.094 40.711 40.800 0.009 0.000 0.973 62 D HN -0.267 7.956 8.370 0.007 0.152 0.460 63 E N -2.113 118.087 120.200 0.000 0.000 2.274 63 E HA -0.175 4.178 4.350 0.006 0.000 0.194 63 E C 1.501 178.098 176.600 -0.005 0.000 0.996 63 E CA 1.801 58.201 56.400 -0.000 0.000 0.840 63 E CB 0.467 30.165 29.700 -0.004 0.000 0.772 63 E HN -0.581 7.778 8.360 -0.003 0.000 0.491 64 V N -2.414 117.490 119.914 -0.015 0.000 2.331 64 V HA -0.238 3.857 4.120 -0.042 0.000 0.242 64 V C 0.340 176.431 176.094 -0.004 0.000 1.034 64 V CA 2.904 65.187 62.300 -0.027 0.000 1.027 64 V CB 0.789 32.585 31.823 -0.045 0.000 0.667 64 V HN -0.916 7.124 8.190 -0.013 0.142 0.457 65 D N -0.335 120.072 120.400 0.012 0.000 2.356 65 D HA -0.166 4.837 4.640 0.030 -0.345 0.272 65 D C 0.129 176.440 176.300 0.018 0.000 1.337 65 D CA 0.809 54.824 54.000 0.025 0.000 0.970 65 D CB -0.001 40.820 40.800 0.034 0.000 1.092 65 D HN -0.220 8.042 8.370 0.013 0.116 0.516 66 E N 5.801 126.010 120.200 0.015 0.000 2.208 66 E HA -0.214 4.143 4.350 0.012 0.000 0.193 66 E C 0.419 177.028 176.600 0.014 0.000 0.988 66 E CA 2.019 58.426 56.400 0.012 0.000 0.828 66 E CB -0.056 29.649 29.700 0.009 0.000 0.763 66 E HN 0.075 8.578 8.360 0.015 -0.133 0.478 67 D N -4.075 116.336 120.400 0.018 0.000 2.350 67 D HA -0.011 4.638 4.640 0.015 0.000 0.213 67 D C 0.089 176.402 176.300 0.021 0.000 1.031 67 D CA -0.496 53.516 54.000 0.019 0.000 0.861 67 D CB -0.583 40.231 40.800 0.023 0.000 0.926 67 D HN -0.657 7.991 8.370 0.022 -0.265 0.520 68 G N -1.199 107.615 108.800 0.023 0.000 2.341 68 G HA2 -0.296 3.678 3.960 0.024 0.000 0.292 68 G HA3 -0.296 3.675 3.960 0.019 0.000 0.292 68 G C 0.819 175.735 174.900 0.026 0.000 1.021 68 G CA 1.046 46.160 45.100 0.023 0.000 0.905 68 G HN -0.331 7.787 8.290 0.023 0.186 0.508 69 S N 0.463 116.183 115.700 0.033 0.000 2.481 69 S HA -0.257 4.231 4.470 0.030 0.000 0.231 69 S C 1.417 176.040 174.600 0.037 0.000 0.996 69 S CA 0.564 58.786 58.200 0.035 0.000 0.942 69 S CB 1.103 64.329 63.200 0.043 0.000 0.768 69 S HN -0.120 8.717 8.310 0.036 -0.506 0.520 70 G N 2.269 111.093 108.800 0.040 0.000 2.179 70 G HA2 -0.306 3.675 3.960 0.035 0.000 0.220 70 G HA3 -0.306 3.675 3.960 0.035 0.000 0.220 70 G C -1.924 173.007 174.900 0.051 0.000 0.990 70 G CA -0.068 45.056 45.100 0.040 0.000 0.646 70 G HN 0.366 8.927 8.290 0.040 -0.247 0.517 71 T N -4.496 110.098 114.554 0.066 0.000 2.843 71 T HA 0.432 4.834 4.350 0.087 0.000 0.302 71 T C -1.598 173.173 174.700 0.118 0.000 1.232 71 T CA -1.728 60.425 62.100 0.089 0.000 1.009 71 T CB 3.745 72.666 68.868 0.088 0.000 1.254 71 T HN -0.645 7.769 8.240 0.063 -0.136 0.504 72 V N 3.454 123.468 119.914 0.167 0.000 2.394 72 V HA 0.390 4.803 4.120 0.174 -0.189 0.282 72 V C -0.686 175.613 176.094 0.342 0.000 1.031 72 V CA -1.004 61.435 62.300 0.232 0.000 0.881 72 V CB 1.979 33.971 31.823 0.282 0.000 0.982 72 V HN 0.046 8.337 8.190 0.167 0.000 0.451 73 D N 6.551 127.130 120.400 0.298 0.000 2.437 73 D HA 0.214 5.153 4.640 0.499 0.000 0.259 73 D C 0.468 176.916 176.300 0.247 0.000 1.118 73 D CA -1.633 52.570 54.000 0.339 0.000 1.017 73 D CB 1.467 42.373 40.800 0.177 0.000 1.120 73 D HN -0.398 8.290 8.370 0.206 -0.194 0.541 74 F N -0.828 118.858 119.950 -0.439 0.000 2.202 74 F HA -0.356 2.987 4.527 -1.974 0.000 0.301 74 F C 0.752 176.339 175.800 -0.355 0.000 1.082 74 F CA 2.688 59.997 58.000 -1.151 0.000 1.313 74 F CB 0.229 38.486 39.000 -1.238 0.000 1.024 74 F HN 0.678 9.002 8.300 0.040 0.000 0.495 75 D N -0.654 119.559 120.400 -0.312 0.000 2.084 75 D HA -0.274 4.044 4.640 -0.536 0.000 0.199 75 D C 1.937 178.130 176.300 -0.178 0.000 0.981 75 D CA 3.884 57.693 54.000 -0.319 0.000 0.841 75 D CB 0.096 40.796 40.800 -0.167 0.000 0.997 75 D HN -0.499 7.870 8.370 -0.135 -0.080 0.454 76 E N 0.476 120.646 120.200 -0.050 0.000 2.204 76 E HA -0.289 4.022 4.350 -0.064 0.000 0.195 76 E C 2.426 179.018 176.600 -0.015 0.000 0.990 76 E CA 2.909 59.296 56.400 -0.023 0.000 0.821 76 E CB 0.013 29.730 29.700 0.029 0.000 0.750 76 E HN -0.013 8.757 8.360 -0.013 -0.418 0.477 77 W N 0.528 121.762 121.300 -0.110 0.000 2.378 77 W HA -0.353 4.275 4.660 -0.053 0.000 0.313 77 W C 1.289 177.668 176.519 -0.234 0.000 1.197 77 W CA 4.164 61.464 57.345 -0.075 0.000 1.304 77 W CB 0.286 29.834 29.460 0.147 0.000 1.148 77 W HN 0.317 8.500 8.180 0.219 0.128 0.494 78 L N -1.606 119.680 121.223 0.106 0.000 1.990 78 L HA -0.504 3.723 4.340 -0.187 0.000 0.213 78 L C 1.978 178.579 176.870 -0.448 0.000 1.072 78 L CA 3.283 57.996 54.840 -0.211 0.000 0.755 78 L CB -0.076 41.792 42.059 -0.318 0.000 0.889 78 L HN -0.401 7.877 8.230 0.081 0.000 0.432 79 V N -1.451 118.273 119.914 -0.317 0.000 2.594 79 V HA -0.417 3.546 4.120 -0.262 0.000 0.253 79 V C 1.395 177.234 176.094 -0.425 0.000 1.069 79 V CA 3.665 65.788 62.300 -0.295 0.000 1.082 79 V CB -0.264 31.458 31.823 -0.169 0.000 0.680 79 V HN -0.579 7.458 8.190 -0.255 0.000 0.469 80 M N -0.876 118.450 119.600 -0.458 0.000 2.080 80 M HA -0.424 3.788 4.480 -0.447 0.000 0.260 80 M C 2.052 178.008 176.300 -0.573 0.000 1.068 80 M CA 3.740 58.732 55.300 -0.513 0.000 1.109 80 M CB -0.240 32.023 32.600 -0.562 0.000 1.342 80 M HN -0.994 6.910 8.290 -0.404 0.143 0.405 81 M N -1.899 117.281 119.600 -0.700 0.000 2.099 81 M HA -0.291 3.892 4.480 -0.494 0.000 0.262 81 M C 2.136 178.194 176.300 -0.404 0.000 1.067 81 M CA 2.553 57.499 55.300 -0.590 0.000 1.124 81 M CB -0.191 31.939 32.600 -0.784 0.000 1.353 81 M HN -0.696 7.087 8.290 -0.844 0.000 0.410 82 A N -1.125 121.451 122.820 -0.407 0.000 1.986 82 A HA -0.377 3.866 4.320 -0.129 0.000 0.220 82 A C 1.819 179.237 177.584 -0.277 0.000 1.171 82 A CA 3.056 54.951 52.037 -0.236 0.000 0.640 82 A CB -0.903 18.001 19.000 -0.160 0.000 0.811 82 A HN -0.400 7.445 8.150 -0.508 0.000 0.451 83 R N -2.034 118.130 120.500 -0.561 0.000 2.193 83 R HA -0.278 3.427 4.340 -1.058 0.000 0.229 83 R C 1.222 177.335 176.300 -0.313 0.000 1.110 83 R CA 2.519 58.148 56.100 -0.785 0.000 0.988 83 R CB -0.464 29.231 30.300 -1.009 0.000 0.871 83 R HN -0.308 7.487 8.270 -0.590 0.121 0.458 84 C N -3.447 115.706 119.300 -0.245 0.000 2.456 84 C HA -0.156 4.460 4.460 -0.126 -0.231 0.279 84 C C 1.445 176.395 174.990 -0.067 0.000 1.427 84 C CA 1.489 60.424 59.018 -0.139 0.000 1.778 84 C CB -0.213 27.444 27.740 -0.137 0.000 1.842 84 C HN 0.101 7.983 8.230 -0.296 0.170 0.531 85 M N 0.304 119.874 119.600 -0.050 0.000 2.200 85 M HA -0.117 4.364 4.480 0.002 0.000 0.265 85 M C 1.343 177.661 176.300 0.030 0.000 1.066 85 M CA 2.133 57.434 55.300 0.003 0.000 1.127 85 M CB -0.568 32.045 32.600 0.022 0.000 1.379 85 M HN -0.484 7.580 8.290 -0.087 0.174 0.420 86 K N -1.819 118.621 120.400 0.067 0.000 2.504 86 K HA -0.037 4.326 4.320 0.073 0.000 0.195 86 K C -0.524 176.112 176.600 0.059 0.000 1.036 86 K CA 0.041 56.387 56.287 0.098 0.000 0.984 86 K CB -0.512 32.126 32.500 0.230 0.000 0.788 86 K HN -0.391 7.900 8.250 0.068 0.000 0.488 87 D N -0.778 119.638 120.400 0.027 0.000 2.455 87 D HA -0.109 4.542 4.640 0.019 0.000 0.234 87 D C -0.802 175.503 176.300 0.008 0.000 1.224 87 D CA 0.697 54.703 54.000 0.010 0.000 0.999 87 D CB -1.569 39.222 40.800 -0.015 0.000 1.072 87 D HN -0.681 7.502 8.370 0.012 0.194 0.514 88 D N 2.404 122.812 120.400 0.013 0.000 2.756 88 D HA 0.158 4.802 4.640 0.006 0.000 0.226 88 D C -0.583 175.721 176.300 0.007 0.000 1.186 88 D CA -0.817 53.189 54.000 0.009 0.000 0.845 88 D CB 1.806 42.613 40.800 0.011 0.000 1.610 88 D HN -0.662 7.699 8.370 0.018 0.019 0.465 89 S N 0.000 115.703 115.700 0.005 0.000 2.498 89 S HA 0.000 4.472 4.470 0.004 0.000 0.327 89 S CA 0.000 58.202 58.200 0.004 0.000 1.107 89 S CB 0.000 63.202 63.200 0.003 0.000 0.593 89 S HN 0.000 8.313 8.310 0.004 0.000 0.517