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 2k5s_1_A DATA FIRST_RESID 1 DATA SEQUENCE GTKTDYLMRL RKCTTIDTLE RVIEKNKYEL SDDELELFYS AADHRLAELT DATA SEQUENCE MNKLYDKIPP TVWQHVKHHH HHH 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 4.078 3.960 0.196 0.000 0.000 1 G C 0.000 174.998 174.900 0.164 0.000 0.000 1 G CA 0.000 45.200 45.100 0.166 0.000 0.000 2 T N -1.062 113.566 114.554 0.123 0.000 2.828 2 T HA 0.070 4.424 4.350 0.007 0.000 0.290 2 T C 0.708 175.469 174.700 0.102 0.000 1.019 2 T CA -1.540 60.598 62.100 0.064 0.000 1.031 2 T CB 1.318 70.215 68.868 0.049 0.000 1.001 2 T HN -0.397 7.912 8.240 0.114 0.000 0.531 3 K N 0.215 120.602 120.400 -0.022 0.000 2.360 3 K HA -0.287 3.989 4.320 -0.074 0.000 0.201 3 K C 1.371 178.048 176.600 0.128 0.000 1.046 3 K CA 2.654 58.923 56.287 -0.030 0.000 0.945 3 K CB -0.427 32.009 32.500 -0.107 0.000 0.750 3 K HN 0.435 8.655 8.250 -0.051 0.000 0.464 4 T N -2.124 112.491 114.554 0.102 0.000 2.607 4 T HA -0.365 4.020 4.350 0.057 0.000 0.267 4 T C 1.887 176.658 174.700 0.118 0.000 1.049 4 T CA 4.135 66.286 62.100 0.086 0.000 1.162 4 T CB -1.024 67.881 68.868 0.063 0.000 0.863 4 T HN -0.000 8.233 8.240 0.078 0.054 0.424 5 D N 1.789 122.285 120.400 0.160 0.000 2.158 5 D HA -0.282 4.386 4.640 0.047 0.000 0.197 5 D C 2.223 178.559 176.300 0.061 0.000 0.995 5 D CA 3.242 57.303 54.000 0.102 0.000 0.846 5 D CB -0.931 39.928 40.800 0.098 0.000 0.941 5 D HN -0.350 8.123 8.370 0.171 0.000 0.456 6 Y N -0.776 119.523 120.300 -0.003 0.000 2.109 6 Y HA -0.408 4.114 4.550 -0.048 0.000 0.285 6 Y C 2.300 178.127 175.900 -0.122 0.000 1.131 6 Y CA 3.761 61.826 58.100 -0.058 0.000 1.121 6 Y CB -0.275 38.159 38.460 -0.044 0.000 0.987 6 Y HN -1.004 7.538 8.280 0.619 0.109 0.495 7 L N -2.302 118.991 121.223 0.116 0.000 2.046 7 L HA -0.546 3.796 4.340 0.003 0.000 0.208 7 L C 2.504 179.378 176.870 0.006 0.000 1.077 7 L CA 3.466 58.327 54.840 0.035 0.000 0.747 7 L CB -0.382 41.703 42.059 0.042 0.000 0.896 7 L HN 0.234 8.574 8.230 0.184 0.000 0.432 8 M N -2.278 117.334 119.600 0.019 0.000 2.064 8 M HA -0.468 4.016 4.480 0.008 0.000 0.260 8 M C 1.943 178.234 176.300 -0.015 0.000 1.073 8 M CA 4.157 59.461 55.300 0.006 0.000 1.124 8 M CB -0.402 32.206 32.600 0.014 0.000 1.326 8 M HN 0.409 8.725 8.290 0.044 0.000 0.410 9 R N -0.735 119.749 120.500 -0.027 0.000 2.113 9 R HA -0.315 4.009 4.340 -0.026 0.000 0.244 9 R C 2.760 179.024 176.300 -0.060 0.000 1.142 9 R CA 3.092 59.167 56.100 -0.042 0.000 0.953 9 R CB -0.216 30.049 30.300 -0.058 0.000 0.860 9 R HN -0.619 7.641 8.270 -0.017 0.000 0.438 10 L N -2.606 118.552 121.223 -0.109 0.000 2.005 10 L HA -0.218 4.039 4.340 -0.137 0.000 0.207 10 L C 1.959 178.784 176.870 -0.076 0.000 1.072 10 L CA 2.652 57.407 54.840 -0.142 0.000 0.744 10 L CB -0.137 41.765 42.059 -0.261 0.000 0.895 10 L HN -0.117 8.038 8.230 -0.124 0.000 0.433 11 R N -1.560 118.910 120.500 -0.049 0.000 2.211 11 R HA -0.341 3.990 4.340 -0.015 0.000 0.240 11 R C 1.229 177.524 176.300 -0.008 0.000 1.144 11 R CA 2.405 58.496 56.100 -0.014 0.000 0.992 11 R CB -0.325 29.982 30.300 0.011 0.000 0.869 11 R HN -0.015 8.117 8.270 -0.057 0.103 0.462 12 K N -2.730 117.662 120.400 -0.014 0.000 2.404 12 K HA 0.007 4.326 4.320 -0.002 0.000 0.194 12 K C 1.326 177.920 176.600 -0.011 0.000 1.023 12 K CA 0.191 56.473 56.287 -0.007 0.000 1.094 12 K CB -0.412 32.085 32.500 -0.005 0.000 0.841 12 K HN -0.472 7.718 8.250 -0.022 0.047 0.523 13 C N -0.756 118.533 119.300 -0.019 0.000 2.376 13 C HA -0.379 4.074 4.460 -0.012 0.000 0.275 13 C C 0.899 175.884 174.990 -0.010 0.000 1.200 13 C CA 2.994 62.003 59.018 -0.016 0.000 1.756 13 C CB 0.591 28.317 27.740 -0.024 0.000 2.050 13 C HN 0.232 8.240 8.230 -0.027 0.206 0.460 14 T N -4.010 110.538 114.554 -0.010 0.000 6.445 14 T HA -0.321 4.026 4.350 -0.006 0.000 0.280 14 T C -1.643 173.052 174.700 -0.008 0.000 2.174 14 T CA 1.416 63.512 62.100 -0.007 0.000 3.648 14 T CB -0.526 68.339 68.868 -0.004 0.000 1.091 14 T HN 0.236 8.471 8.240 -0.012 -0.002 1.002 15 T N -3.314 111.235 114.554 -0.009 0.000 2.952 15 T HA 0.290 4.634 4.350 -0.009 0.000 0.305 15 T C -0.644 174.051 174.700 -0.009 0.000 1.064 15 T CA -1.545 60.550 62.100 -0.008 0.000 1.008 15 T CB 3.239 72.104 68.868 -0.005 0.000 1.078 15 T HN -0.563 7.588 8.240 -0.010 0.083 0.459 16 I N 3.356 123.920 120.570 -0.009 0.000 2.133 16 I HA -0.438 3.724 4.170 -0.013 0.000 0.238 16 I C 0.860 176.976 176.117 -0.003 0.000 1.074 16 I CA 3.998 65.293 61.300 -0.009 0.000 1.342 16 I CB -0.097 37.899 38.000 -0.008 0.000 1.053 16 I HN 0.613 8.817 8.210 -0.009 0.000 0.404 17 D N -2.915 117.485 120.400 -0.000 0.000 2.271 17 D HA -0.245 4.398 4.640 0.006 0.000 0.207 17 D C 1.720 178.023 176.300 0.006 0.000 0.983 17 D CA 3.075 57.077 54.000 0.004 0.000 0.878 17 D CB -1.505 39.297 40.800 0.003 0.000 0.920 17 D HN 0.340 8.709 8.370 -0.001 0.000 0.479 18 T N 1.292 115.849 114.554 0.004 0.000 2.809 18 T HA -0.201 4.154 4.350 0.008 0.000 0.260 18 T C 1.718 176.425 174.700 0.011 0.000 1.039 18 T CA 3.071 65.175 62.100 0.006 0.000 1.141 18 T CB -0.247 68.623 68.868 0.003 0.000 0.869 18 T HN -0.479 7.579 8.240 0.001 0.182 0.437 19 L N 1.407 122.633 121.223 0.005 0.000 2.151 19 L HA -0.459 3.885 4.340 0.007 0.000 0.215 19 L C 1.278 178.165 176.870 0.028 0.000 1.084 19 L CA 3.483 58.327 54.840 0.007 0.000 0.764 19 L CB -0.301 41.749 42.059 -0.015 0.000 0.891 19 L HN -0.263 7.894 8.230 -0.001 0.072 0.435 20 E N -2.364 117.850 120.200 0.024 0.000 2.028 20 E HA -0.407 3.967 4.350 0.039 0.000 0.191 20 E C 2.254 178.872 176.600 0.031 0.000 0.988 20 E CA 3.211 59.630 56.400 0.031 0.000 0.799 20 E CB -0.683 29.032 29.700 0.025 0.000 0.755 20 E HN -0.643 7.688 8.360 0.016 0.038 0.447 21 R N -0.051 120.463 120.500 0.024 0.000 2.113 21 R HA -0.361 3.990 4.340 0.019 0.000 0.244 21 R C 2.744 179.058 176.300 0.023 0.000 1.142 21 R CA 3.250 59.362 56.100 0.020 0.000 0.953 21 R CB -0.222 30.087 30.300 0.015 0.000 0.860 21 R HN -0.858 7.370 8.270 0.020 0.054 0.438 22 V N -0.670 119.265 119.914 0.035 0.000 2.270 22 V HA -0.489 3.647 4.120 0.027 0.000 0.245 22 V C 1.771 177.889 176.094 0.041 0.000 1.043 22 V CA 3.931 66.260 62.300 0.047 0.000 1.014 22 V CB 0.080 31.952 31.823 0.081 0.000 0.645 22 V HN -0.538 7.673 8.190 0.036 0.000 0.447 23 I N -0.376 120.244 120.570 0.083 0.000 2.145 23 I HA -0.691 3.518 4.170 0.064 0.000 0.244 23 I C 1.695 177.763 176.117 -0.082 0.000 1.075 23 I CA 4.260 65.582 61.300 0.037 0.000 1.332 23 I CB -0.258 37.784 38.000 0.069 0.000 1.033 23 I HN -0.373 7.898 8.210 0.101 0.000 0.410 24 E N -1.961 118.226 120.200 -0.022 0.000 2.209 24 E HA -0.531 3.807 4.350 -0.020 0.000 0.196 24 E C 1.390 177.984 176.600 -0.010 0.000 0.993 24 E CA 2.857 59.252 56.400 -0.009 0.000 0.819 24 E CB -0.304 29.412 29.700 0.027 0.000 0.745 24 E HN -0.445 7.919 8.360 0.008 0.000 0.477 25 K N -1.364 119.017 120.400 -0.031 0.000 1.984 25 K HA -0.297 4.030 4.320 0.011 0.000 0.209 25 K C 2.308 178.852 176.600 -0.093 0.000 1.046 25 K CA 2.958 59.227 56.287 -0.031 0.000 0.934 25 K CB -0.250 32.233 32.500 -0.028 0.000 0.717 25 K HN -0.240 7.821 8.250 -0.028 0.171 0.438 26 N N -1.740 116.819 118.700 -0.236 0.000 2.258 26 N HA -0.349 4.298 4.740 -0.364 -0.125 0.187 26 N C 1.857 177.157 175.510 -0.350 0.000 1.012 26 N CA 2.859 55.647 53.050 -0.437 0.000 0.870 26 N CB -0.171 37.677 38.487 -1.065 0.000 0.977 26 N HN -0.371 7.875 8.380 -0.224 0.000 0.434 27 K N 0.256 120.497 120.400 -0.266 0.000 2.034 27 K HA -0.401 3.726 4.320 -0.322 0.000 0.214 27 K C 1.657 178.040 176.600 -0.362 0.000 1.051 27 K CA 3.244 59.349 56.287 -0.304 0.000 0.931 27 K CB -0.064 32.278 32.500 -0.264 0.000 0.715 27 K HN -0.431 7.523 8.250 -0.224 0.161 0.446 28 Y N -5.709 114.535 120.300 -0.093 0.000 2.479 28 Y HA -0.089 4.430 4.550 -0.052 0.000 0.283 28 Y C 1.766 177.624 175.900 -0.069 0.000 1.109 28 Y CA 1.409 59.470 58.100 -0.064 0.000 1.239 28 Y CB 1.041 39.472 38.460 -0.048 0.000 1.108 28 Y HN -0.798 7.593 8.280 0.186 0.000 0.548 29 E N -1.311 118.925 120.200 0.060 0.000 2.516 29 E HA -0.220 4.148 4.350 0.030 0.000 0.199 29 E C -0.201 176.376 176.600 -0.039 0.000 1.069 29 E CA 1.257 57.659 56.400 0.004 0.000 0.876 29 E CB 0.272 29.960 29.700 -0.021 0.000 0.843 29 E HN -0.380 8.015 8.360 0.058 0.000 0.530 30 L N -0.643 120.532 121.223 -0.080 0.000 2.777 30 L HA 0.087 4.402 4.340 -0.040 0.000 0.218 30 L C -1.644 175.195 176.870 -0.050 0.000 1.960 30 L CA -1.206 53.586 54.840 -0.080 0.000 2.783 30 L CB 2.681 44.635 42.059 -0.175 0.000 2.715 30 L HN -0.674 7.415 8.230 -0.095 0.084 0.652 31 S N -5.525 110.143 115.700 -0.052 0.000 2.597 31 S HA 0.054 4.488 4.470 -0.060 0.000 0.274 31 S C -1.052 173.530 174.600 -0.029 0.000 1.132 31 S CA -0.741 57.436 58.200 -0.038 0.000 0.835 31 S CB 1.994 65.192 63.200 -0.003 0.000 1.092 31 S HN -0.646 7.628 8.310 -0.059 0.000 0.457 32 D N 2.044 122.424 120.400 -0.032 0.000 2.103 32 D HA -0.339 4.297 4.640 -0.007 0.000 0.190 32 D C 1.528 177.841 176.300 0.021 0.000 0.997 32 D CA 3.568 57.562 54.000 -0.009 0.000 0.833 32 D CB -0.196 40.594 40.800 -0.017 0.000 0.961 32 D HN 0.521 8.866 8.370 -0.042 0.000 0.447 33 D N -3.081 117.328 120.400 0.016 0.000 2.203 33 D HA -0.266 4.384 4.640 0.017 0.000 0.199 33 D C 1.567 177.887 176.300 0.034 0.000 0.997 33 D CA 2.412 56.424 54.000 0.021 0.000 0.863 33 D CB -0.225 40.585 40.800 0.016 0.000 0.928 33 D HN 0.293 8.667 8.370 0.006 0.000 0.458 34 E N -1.354 118.873 120.200 0.044 0.000 2.060 34 E HA -0.120 4.261 4.350 0.052 0.000 0.189 34 E C 2.490 179.157 176.600 0.112 0.000 0.974 34 E CA 1.682 58.126 56.400 0.073 0.000 0.808 34 E CB 0.539 30.296 29.700 0.096 0.000 0.768 34 E HN -0.788 7.419 8.360 0.033 0.173 0.453 35 L N -0.688 120.597 121.223 0.103 0.000 2.283 35 L HA -0.396 4.011 4.340 0.113 0.000 0.217 35 L C 1.982 179.006 176.870 0.257 0.000 1.104 35 L CA 3.089 58.022 54.840 0.154 0.000 0.772 35 L CB -1.279 40.881 42.059 0.168 0.000 0.899 35 L HN 0.711 8.792 8.230 0.059 0.185 0.439 36 E N -0.725 119.585 120.200 0.184 0.000 2.118 36 E HA -0.401 4.093 4.350 0.239 0.000 0.195 36 E C 2.504 179.183 176.600 0.131 0.000 0.992 36 E CA 3.171 59.670 56.400 0.165 0.000 0.804 36 E CB -0.444 29.301 29.700 0.075 0.000 0.741 36 E HN -0.486 7.897 8.360 0.127 0.054 0.458 37 L N -1.003 120.269 121.223 0.081 0.000 1.970 37 L HA -0.412 3.869 4.340 -0.098 0.000 0.212 37 L C 2.124 179.065 176.870 0.118 0.000 1.071 37 L CA 3.171 57.996 54.840 -0.023 0.000 0.751 37 L CB -0.410 41.485 42.059 -0.273 0.000 0.889 37 L HN 0.512 8.668 8.230 0.085 0.125 0.432 38 F N -1.561 118.422 119.950 0.055 0.000 2.171 38 F HA -0.411 4.167 4.527 0.085 0.000 0.300 38 F C 2.088 177.745 175.800 -0.240 0.000 1.090 38 F CA 4.176 62.140 58.000 -0.059 0.000 1.293 38 F CB 0.053 38.930 39.000 -0.205 0.000 1.013 38 F HN -0.738 7.770 8.300 0.445 0.059 0.486 39 Y N -1.697 118.671 120.300 0.113 0.000 2.153 39 Y HA -0.367 4.146 4.550 -0.062 0.000 0.289 39 Y C 2.233 178.043 175.900 -0.151 0.000 1.119 39 Y CA 3.348 61.427 58.100 -0.035 0.000 1.116 39 Y CB -0.126 38.316 38.460 -0.030 0.000 1.004 39 Y HN 0.152 8.388 8.280 0.149 0.132 0.501 40 S N -1.354 114.375 115.700 0.048 0.000 2.400 40 S HA -0.451 3.939 4.470 -0.132 0.000 0.232 40 S C 1.964 176.482 174.600 -0.137 0.000 1.025 40 S CA 3.145 61.308 58.200 -0.061 0.000 0.993 40 S CB -0.335 62.877 63.200 0.021 0.000 0.808 40 S HN 0.474 8.744 8.310 0.130 0.117 0.478 41 A N -0.151 122.643 122.820 -0.044 0.000 1.843 41 A HA -0.051 4.488 4.320 0.364 0.000 0.213 41 A C 1.428 178.977 177.584 -0.059 0.000 1.202 41 A CA 2.150 54.229 52.037 0.071 0.000 0.607 41 A CB -0.493 18.524 19.000 0.029 0.000 0.847 41 A HN -0.153 7.853 8.150 -0.028 0.127 0.445 42 A N -1.634 121.055 122.820 -0.218 0.000 1.958 42 A HA -0.389 3.790 4.320 -0.236 0.000 0.221 42 A C 1.964 179.379 177.584 -0.281 0.000 1.178 42 A CA 2.743 54.625 52.037 -0.258 0.000 0.642 42 A CB -0.812 18.002 19.000 -0.311 0.000 0.816 42 A HN -0.353 7.543 8.150 -0.252 0.102 0.453 43 D N -1.535 118.577 120.400 -0.481 0.000 2.116 43 D HA -0.292 3.894 4.640 -0.757 0.000 0.193 43 D C 2.353 178.244 176.300 -0.681 0.000 0.998 43 D CA 2.962 56.424 54.000 -0.897 0.000 0.836 43 D CB -0.213 39.719 40.800 -1.446 0.000 0.951 43 D HN -0.486 7.593 8.370 -0.452 0.020 0.449 44 H N -0.667 118.330 119.070 -0.121 0.000 2.362 44 H HA -0.375 4.596 4.556 0.692 0.000 0.294 44 H C 2.150 177.634 175.328 0.259 0.000 1.113 44 H CA 2.991 59.216 56.048 0.295 0.000 1.253 44 H CB -0.043 29.828 29.762 0.181 0.000 1.363 44 H HN -0.484 7.337 8.280 -0.765 0.000 0.494 45 R N -1.680 118.929 120.500 0.181 0.000 2.280 45 R HA -0.156 4.258 4.340 0.123 0.000 0.207 45 R C 1.622 177.950 176.300 0.046 0.000 1.043 45 R CA 0.570 56.724 56.100 0.090 0.000 1.006 45 R CB -0.859 29.447 30.300 0.010 0.000 0.885 45 R HN -0.534 7.699 8.270 0.098 0.096 0.467 46 L N -0.758 120.494 121.223 0.048 0.000 2.068 46 L HA -0.173 4.167 4.340 0.001 0.000 0.204 46 L C 0.695 177.615 176.870 0.084 0.000 1.076 46 L CA 3.287 58.158 54.840 0.052 0.000 0.753 46 L CB 0.030 42.089 42.059 -0.000 0.000 0.910 46 L HN 0.474 8.505 8.230 0.027 0.215 0.439 47 A N -2.559 120.387 122.820 0.211 0.000 1.940 47 A HA -0.338 3.927 4.320 -0.091 0.000 0.219 47 A C 1.740 178.930 177.584 -0.656 0.000 1.176 47 A CA 3.012 54.917 52.037 -0.220 0.000 0.631 47 A CB -0.834 17.917 19.000 -0.415 0.000 0.814 47 A HN -0.240 8.277 8.150 0.612 0.000 0.446 48 E N -1.678 118.171 120.200 -0.586 0.000 2.031 48 E HA -0.314 3.667 4.350 -0.615 0.000 0.193 48 E C 2.534 179.011 176.600 -0.206 0.000 0.994 48 E CA 2.385 58.537 56.400 -0.413 0.000 0.800 48 E CB -0.991 28.663 29.700 -0.076 0.000 0.752 48 E HN -0.386 7.757 8.360 -0.307 0.033 0.447 49 L N -1.384 119.769 121.223 -0.117 0.000 2.079 49 L HA -0.296 4.012 4.340 -0.054 0.000 0.210 49 L C 2.015 178.837 176.870 -0.081 0.000 1.081 49 L CA 2.612 57.410 54.840 -0.070 0.000 0.752 49 L CB -0.285 41.751 42.059 -0.039 0.000 0.896 49 L HN -0.778 7.397 8.230 -0.091 0.000 0.433 50 T N -1.269 113.224 114.554 -0.101 0.000 2.737 50 T HA -0.365 3.955 4.350 -0.050 0.000 0.269 50 T C 0.366 175.002 174.700 -0.106 0.000 1.040 50 T CA 2.765 64.814 62.100 -0.084 0.000 1.142 50 T CB 0.265 69.088 68.868 -0.075 0.000 0.861 50 T HN 0.061 8.030 8.240 -0.116 0.201 0.456 51 M N -0.643 118.865 119.600 -0.153 0.000 2.305 51 M HA 0.030 4.434 4.480 -0.126 0.000 0.161 51 M C -0.042 176.203 176.300 -0.091 0.000 1.426 51 M CA 1.263 56.477 55.300 -0.143 0.000 1.280 51 M CB 1.343 33.820 32.600 -0.206 0.000 0.834 51 M HN -0.429 7.618 8.290 -0.199 0.123 0.454 52 N N -5.220 113.436 118.700 -0.074 0.000 2.427 52 N HA -0.021 4.695 4.740 -0.040 0.000 0.204 52 N C -1.642 173.864 175.510 -0.007 0.000 1.385 52 N CA -0.133 52.895 53.050 -0.037 0.000 1.563 52 N CB -0.433 38.038 38.487 -0.026 0.000 1.122 52 N HN -0.063 8.268 8.380 -0.082 0.000 0.662 53 K N -0.410 119.998 120.400 0.012 0.000 2.367 53 K HA 0.065 4.414 4.320 0.048 0.000 0.260 53 K C -2.063 174.598 176.600 0.101 0.000 0.980 53 K CA -1.013 55.314 56.287 0.068 0.000 1.412 53 K CB 1.157 33.725 32.500 0.114 0.000 2.934 53 K HN -0.679 7.564 8.250 -0.012 0.000 0.985 54 L N 0.634 121.966 121.223 0.181 0.000 2.415 54 L HA 0.188 4.621 4.340 0.156 0.000 0.268 54 L C -1.076 175.996 176.870 0.337 0.000 0.984 54 L CA -0.643 54.315 54.840 0.197 0.000 0.853 54 L CB 0.760 42.893 42.059 0.124 0.000 1.215 54 L HN 0.042 8.392 8.230 0.200 0.000 0.419 55 Y N 5.712 126.055 120.300 0.071 0.000 2.786 55 Y HA 0.010 4.596 4.550 0.060 0.000 0.466 55 Y C -0.260 175.678 175.900 0.063 0.000 1.433 55 Y CA -0.674 57.472 58.100 0.076 0.000 1.983 55 Y CB 1.191 39.719 38.460 0.113 0.000 1.771 55 Y HN 0.049 8.559 8.280 0.384 0.000 0.667 56 D N -3.278 117.242 120.400 0.200 0.000 3.554 56 D HA -0.112 4.568 4.640 0.067 0.000 0.120 56 D C -1.925 174.371 176.300 -0.007 0.000 0.818 56 D CA 0.655 54.696 54.000 0.068 0.000 2.049 56 D CB -1.088 39.731 40.800 0.032 0.000 0.392 56 D HN 0.137 8.675 8.370 0.280 0.000 0.914 57 K N -2.540 117.860 120.400 0.001 0.000 1.698 57 K HA -0.212 3.953 4.320 -0.258 0.000 1.048 57 K C -2.021 174.662 176.600 0.140 0.000 0.730 57 K CA 0.335 56.607 56.287 -0.025 0.000 0.863 57 K CB -0.671 31.799 32.500 -0.051 0.000 3.467 57 K HN -0.119 8.189 8.250 0.098 0.000 0.113 58 I N 4.742 125.525 120.570 0.355 0.000 2.509 58 I HA 0.368 4.567 4.170 0.047 0.000 0.293 58 I C -2.392 173.794 176.117 0.114 0.000 1.020 58 I CA -3.501 57.896 61.300 0.161 0.000 1.088 58 I CB 2.996 41.030 38.000 0.058 0.000 1.267 58 I HN 0.221 8.835 8.210 0.673 0.000 0.430 59 P HA 0.143 4.597 4.420 0.057 0.000 0.269 59 P C -1.032 176.251 177.300 -0.029 0.000 1.211 59 P CA -0.748 62.354 63.100 0.005 0.000 0.781 59 P CB -0.518 31.160 31.700 -0.035 0.000 0.877 60 P HA -0.107 4.503 4.420 0.315 0.000 0.230 60 P C 0.115 177.427 177.300 0.021 0.000 1.158 60 P CA 1.786 64.965 63.100 0.131 0.000 0.769 60 P CB 0.122 31.903 31.700 0.136 0.000 0.807 61 T N -0.696 113.842 114.554 -0.026 0.000 2.684 61 T HA -0.296 4.084 4.350 0.050 0.000 0.267 61 T C 1.751 176.469 174.700 0.030 0.000 1.036 61 T CA 4.257 66.367 62.100 0.017 0.000 1.148 61 T CB -0.335 68.543 68.868 0.017 0.000 0.863 61 T HN -0.194 7.957 8.240 -0.025 0.074 0.436 62 V N 1.292 121.104 119.914 -0.169 0.000 2.261 62 V HA -0.416 3.727 4.120 0.038 0.000 0.246 62 V C 1.642 177.626 176.094 -0.183 0.000 1.047 62 V CA 3.818 65.981 62.300 -0.229 0.000 1.015 62 V CB -0.130 31.313 31.823 -0.633 0.000 0.642 62 V HN -0.893 7.137 8.190 -0.268 0.000 0.446 63 W N -3.375 117.970 121.300 0.076 0.000 2.480 63 W HA -0.229 4.450 4.660 0.031 0.000 0.257 63 W C 1.177 177.677 176.519 -0.031 0.000 1.235 63 W CA 1.520 58.877 57.345 0.020 0.000 1.218 63 W CB -0.790 28.670 29.460 -0.001 0.000 1.131 63 W HN 0.121 7.767 8.180 -0.890 0.000 0.606 64 Q N -4.402 115.412 119.800 0.024 0.000 2.302 64 Q HA -0.180 4.126 4.340 -0.057 0.000 0.202 64 Q C 0.875 176.691 176.000 -0.306 0.000 0.936 64 Q CA 1.882 57.571 55.803 -0.190 0.000 0.886 64 Q CB 0.455 28.994 28.738 -0.332 0.000 0.986 64 Q HN -0.447 7.692 8.270 -0.014 0.122 0.487 65 H N -3.789 115.344 119.070 0.106 0.000 2.367 65 H HA 0.119 4.746 4.556 0.117 0.000 0.304 65 H C -0.162 175.222 175.328 0.094 0.000 1.023 65 H CA 1.182 57.307 56.048 0.129 0.000 1.342 65 H CB 2.492 32.411 29.762 0.262 0.000 1.486 65 H HN -0.130 8.003 8.280 -0.028 0.130 0.596 66 V N -3.207 116.834 119.914 0.211 0.000 5.767 66 V HA -0.446 3.721 4.120 0.079 0.000 0.311 66 V C -0.722 175.424 176.094 0.088 0.000 0.532 66 V CA 1.879 64.254 62.300 0.126 0.000 0.659 66 V CB -2.551 29.360 31.823 0.147 0.000 0.353 66 V HN 0.578 8.788 8.190 0.212 0.107 1.082 67 K N -3.578 116.881 120.400 0.100 0.000 3.019 67 K HA -0.021 4.308 4.320 0.016 0.000 0.192 67 K C -0.130 176.512 176.600 0.071 0.000 1.680 67 K CA 0.265 56.559 56.287 0.011 0.000 1.375 67 K CB 1.712 34.145 32.500 -0.113 0.000 1.968 67 K HN -0.235 8.121 8.250 0.175 0.000 0.624 68 H N 0.712 119.835 119.070 0.089 0.000 2.948 68 H HA -0.136 4.343 4.556 -0.128 0.000 0.351 68 H C -0.848 174.535 175.328 0.092 0.000 1.079 68 H CA 2.486 58.523 56.048 -0.018 0.000 1.407 68 H CB 0.598 30.296 29.762 -0.107 0.000 1.373 68 H HN 0.017 8.307 8.280 0.016 0.000 0.605 69 H N 1.932 120.924 119.070 -0.130 0.000 2.849 69 H HA 0.265 4.829 4.556 0.014 0.000 0.271 69 H C -1.682 173.312 175.328 -0.557 0.000 1.461 69 H CA -0.622 55.340 56.048 -0.144 0.000 1.146 69 H CB 1.244 30.987 29.762 -0.032 0.000 1.834 69 H HN -0.111 7.798 8.280 -0.619 0.000 0.555 70 H N -1.873 117.191 119.070 -0.011 0.000 3.086 70 H HA 0.247 4.715 4.556 -0.147 0.000 0.353 70 H C -0.379 174.991 175.328 0.070 0.000 1.134 70 H CA 0.097 56.112 56.048 -0.054 0.000 1.248 70 H CB 2.793 32.541 29.762 -0.023 0.000 1.878 70 H HN 0.304 8.691 8.280 0.178 0.000 0.527 71 H N 2.619 121.877 119.070 0.314 0.000 2.597 71 H HA 0.120 4.810 4.556 0.223 0.000 0.370 71 H C 0.173 175.696 175.328 0.325 0.000 1.281 71 H CA 0.696 56.894 56.048 0.249 0.000 1.422 71 H CB 0.800 30.631 29.762 0.115 0.000 1.524 71 H HN 0.230 8.659 8.280 0.249 0.000 0.607 72 H N -1.373 117.829 119.070 0.220 0.000 3.005 72 H HA 0.005 4.653 4.556 0.153 0.000 0.311 72 H C -1.186 174.224 175.328 0.137 0.000 1.366 72 H CA -0.683 55.455 56.048 0.149 0.000 1.210 72 H CB 0.120 29.941 29.762 0.097 0.000 1.894 72 H HN 0.237 8.435 8.280 -0.137 0.000 0.520 73 H N 0.000 119.132 119.070 0.104 0.000 2.539 73 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 73 H CA 0.000 56.071 56.048 0.039 0.000 1.023 73 H CB 0.000 29.797 29.762 0.058 0.000 1.292 73 H HN 0.000 8.487 8.280 0.346 0.000 0.496