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 2ktg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSEQKKVLTA EEQQEYKEAF QLFDKDNDNK LTAEELGTVM RALGANPTKQ DATA SEQUENCE KISEIVKDYD KDNSGKFDQE TFLTIMLEYG QEVDS 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 4.483 4.480 0.005 0.000 0.227 1 M C 0.000 176.303 176.300 0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.006 0.000 1.302 2 S N 1.459 117.162 115.700 0.004 0.000 2.377 2 S HA 0.035 4.507 4.470 0.003 0.000 0.223 2 S C 0.445 175.047 174.600 0.004 0.000 1.030 2 S CA 1.716 59.919 58.200 0.003 0.000 0.970 2 S CB 0.501 63.703 63.200 0.003 0.000 0.830 2 S HN 0.196 8.508 8.310 0.004 0.000 0.473 3 E N 0.453 120.655 120.200 0.004 0.000 2.283 3 E HA 0.095 4.448 4.350 0.004 0.000 0.267 3 E C -1.437 175.166 176.600 0.006 0.000 1.045 3 E CA -0.210 56.193 56.400 0.005 0.000 0.884 3 E CB 0.810 30.513 29.700 0.005 0.000 1.106 3 E HN -0.252 8.111 8.360 0.005 0.000 0.408 4 Q N -0.971 118.832 119.800 0.006 0.000 2.377 4 Q HA 0.090 4.434 4.340 0.008 0.000 0.279 4 Q C -1.254 174.750 176.000 0.007 0.000 1.049 4 Q CA -0.487 55.320 55.803 0.007 0.000 0.825 4 Q CB 2.683 31.425 28.738 0.006 0.000 1.401 4 Q HN 0.108 8.381 8.270 0.005 0.000 0.404 5 K N 3.042 123.447 120.400 0.009 0.000 2.450 5 K HA 0.176 4.500 4.320 0.007 0.000 0.257 5 K C -0.668 175.938 176.600 0.011 0.000 0.953 5 K CA -0.627 55.666 56.287 0.009 0.000 0.844 5 K CB 1.082 33.589 32.500 0.011 0.000 1.103 5 K HN 0.292 8.681 8.250 0.010 -0.133 0.429 6 K N 4.734 125.138 120.400 0.007 0.000 2.675 6 K HA 0.123 4.451 4.320 0.013 0.000 0.213 6 K C -0.995 175.607 176.600 0.004 0.000 1.074 6 K CA -1.418 54.873 56.287 0.007 0.000 1.172 6 K CB -0.954 31.548 32.500 0.004 0.000 0.927 6 K HN 0.493 8.745 8.250 0.004 0.000 0.471 7 V N -5.726 114.193 119.914 0.008 0.000 2.851 7 V HA 0.221 4.662 4.120 0.004 -0.319 0.307 7 V C -1.402 174.704 176.094 0.020 0.000 1.129 7 V CA -1.783 60.522 62.300 0.008 0.000 0.932 7 V CB 2.611 34.435 31.823 0.001 0.000 1.024 7 V HN -0.627 7.474 8.190 0.011 0.096 0.426 8 L N 1.959 123.199 121.223 0.028 0.000 4.001 8 L HA -0.306 4.061 4.340 0.044 0.000 0.413 8 L C -1.195 175.695 176.870 0.034 0.000 1.185 8 L CA 1.675 56.537 54.840 0.037 0.000 0.963 8 L CB -1.453 40.630 42.059 0.039 0.000 1.976 8 L HN 0.508 9.122 8.230 0.026 -0.368 0.939 9 T N -7.289 107.284 114.554 0.032 0.000 2.838 9 T HA 0.082 4.450 4.350 0.030 0.000 0.292 9 T C 0.510 175.232 174.700 0.036 0.000 1.113 9 T CA -1.701 60.417 62.100 0.030 0.000 1.008 9 T CB 2.570 71.453 68.868 0.024 0.000 1.259 9 T HN -0.673 7.544 8.240 0.031 0.041 0.520 10 A N 2.579 125.419 122.820 0.033 0.000 1.948 10 A HA -0.306 4.040 4.320 0.043 0.000 0.220 10 A C 1.698 179.306 177.584 0.040 0.000 1.177 10 A CA 2.994 55.053 52.037 0.037 0.000 0.636 10 A CB -0.541 18.477 19.000 0.030 0.000 0.815 10 A HN 0.559 8.726 8.150 0.029 0.000 0.449 11 E N -2.018 118.202 120.200 0.033 0.000 2.118 11 E HA -0.429 3.939 4.350 0.031 0.000 0.195 11 E C 2.188 178.812 176.600 0.041 0.000 0.992 11 E CA 3.207 59.626 56.400 0.032 0.000 0.804 11 E CB -0.258 29.456 29.700 0.023 0.000 0.741 11 E HN 0.426 8.786 8.360 0.028 0.018 0.458 12 E N -0.024 120.201 120.200 0.041 0.000 2.107 12 E HA -0.334 4.039 4.350 0.038 0.000 0.191 12 E C 1.891 178.544 176.600 0.089 0.000 0.982 12 E CA 2.845 59.273 56.400 0.046 0.000 0.809 12 E CB -0.187 29.529 29.700 0.028 0.000 0.756 12 E HN -0.388 7.883 8.360 0.036 0.110 0.459 13 Q N 0.682 120.537 119.800 0.091 0.000 2.050 13 Q HA -0.409 4.031 4.340 0.166 0.000 0.202 13 Q C 2.433 178.510 176.000 0.128 0.000 0.980 13 Q CA 3.401 59.278 55.803 0.123 0.000 0.840 13 Q CB 0.105 28.898 28.738 0.092 0.000 0.898 13 Q HN -0.466 7.766 8.270 0.070 0.080 0.424 14 Q N -1.880 117.973 119.800 0.088 0.000 2.079 14 Q HA -0.290 4.093 4.340 0.073 0.000 0.200 14 Q C 2.332 178.379 176.000 0.078 0.000 0.974 14 Q CA 2.965 58.811 55.803 0.072 0.000 0.840 14 Q CB -0.534 28.231 28.738 0.046 0.000 0.898 14 Q HN 0.020 8.334 8.270 0.072 0.000 0.430 15 E N 0.964 121.215 120.200 0.084 0.000 2.058 15 E HA -0.301 4.258 4.350 0.060 -0.173 0.194 15 E C 2.406 179.091 176.600 0.142 0.000 0.997 15 E CA 3.167 59.618 56.400 0.085 0.000 0.801 15 E CB -0.199 29.540 29.700 0.065 0.000 0.746 15 E HN -0.148 8.258 8.360 0.077 0.000 0.450 16 Y N 0.203 120.515 120.300 0.019 0.000 2.263 16 Y HA -0.288 4.256 4.550 -0.011 0.000 0.292 16 Y C 1.599 177.629 175.900 0.216 0.000 1.130 16 Y CA 1.917 60.035 58.100 0.029 0.000 1.179 16 Y CB -0.056 38.364 38.460 -0.067 0.000 0.998 16 Y HN -0.050 8.371 8.280 0.235 0.000 0.532 17 K N -1.407 119.064 120.400 0.118 0.000 2.032 17 K HA -0.457 4.116 4.320 0.421 0.000 0.209 17 K C 2.414 179.015 176.600 0.001 0.000 1.048 17 K CA 3.871 60.270 56.287 0.188 0.000 0.927 17 K CB -0.227 32.359 32.500 0.143 0.000 0.712 17 K HN -0.037 8.239 8.250 0.167 0.074 0.441 18 E N -2.352 117.832 120.200 -0.025 0.000 2.158 18 E HA -0.108 4.288 4.350 -0.182 -0.156 0.191 18 E C 2.163 178.708 176.600 -0.092 0.000 0.982 18 E CA 2.478 58.818 56.400 -0.100 0.000 0.823 18 E CB -0.382 29.291 29.700 -0.045 0.000 0.766 18 E HN -0.092 8.286 8.360 0.031 0.000 0.468 19 A N 0.270 123.104 122.820 0.024 0.000 1.858 19 A HA -0.251 4.157 4.320 0.145 0.000 0.216 19 A C 2.133 179.821 177.584 0.172 0.000 1.190 19 A CA 2.887 55.005 52.037 0.136 0.000 0.617 19 A CB -0.702 18.423 19.000 0.208 0.000 0.827 19 A HN -0.233 7.867 8.150 0.058 0.084 0.443 20 F N -3.625 116.288 119.950 -0.063 0.000 2.259 20 F HA -0.247 4.336 4.527 0.092 0.000 0.298 20 F C 0.928 176.727 175.800 -0.001 0.000 1.088 20 F CA 2.076 60.045 58.000 -0.052 0.000 1.358 20 F CB -0.087 38.722 39.000 -0.318 0.000 1.040 20 F HN -0.188 8.177 8.300 0.108 0.000 0.505 21 Q N 0.483 119.529 119.800 -1.257 0.000 2.046 21 Q HA -0.313 3.250 4.340 -1.295 0.000 0.200 21 Q C 2.451 178.194 176.000 -0.427 0.000 0.975 21 Q CA 2.417 57.591 55.803 -1.048 0.000 0.836 21 Q CB 0.687 28.937 28.738 -0.814 0.000 0.896 21 Q HN -0.473 7.177 8.270 -1.033 0.000 0.428 22 L N -0.132 120.918 121.223 -0.288 0.000 2.141 22 L HA -0.233 3.968 4.340 -0.232 0.000 0.209 22 L C 0.827 177.545 176.870 -0.253 0.000 1.094 22 L CA 2.875 57.568 54.840 -0.245 0.000 0.763 22 L CB 0.320 42.230 42.059 -0.249 0.000 0.908 22 L HN 0.152 8.104 8.230 -0.276 0.112 0.437 23 F N -4.703 115.187 119.950 -0.100 0.000 2.664 23 F HA -0.017 4.494 4.527 -0.027 0.000 0.301 23 F C -1.163 174.628 175.800 -0.015 0.000 1.126 23 F CA 0.170 58.151 58.000 -0.032 0.000 1.373 23 F CB -0.015 38.994 39.000 0.015 0.000 1.042 23 F HN -0.797 7.439 8.300 0.071 0.107 0.535 24 D N -2.140 118.294 120.400 0.057 0.000 2.656 24 D HA 0.217 4.924 4.640 0.111 0.000 0.303 24 D C 0.183 176.475 176.300 -0.014 0.000 1.199 24 D CA -0.551 53.482 54.000 0.055 0.000 0.797 24 D CB 0.239 41.090 40.800 0.085 0.000 1.170 24 D HN -0.727 7.404 8.370 -0.056 0.205 0.509 25 K N 1.592 121.986 120.400 -0.010 0.000 2.288 25 K HA -0.227 4.061 4.320 -0.054 0.000 0.201 25 K C 0.503 177.100 176.600 -0.004 0.000 1.048 25 K CA 2.558 58.828 56.287 -0.028 0.000 0.956 25 K CB 0.140 32.620 32.500 -0.033 0.000 0.746 25 K HN 0.297 8.554 8.250 0.012 0.000 0.461 26 D N -5.018 115.395 120.400 0.022 0.000 2.350 26 D HA -0.179 4.474 4.640 0.021 0.000 0.216 26 D C 0.055 176.374 176.300 0.033 0.000 0.968 26 D CA -0.215 53.803 54.000 0.030 0.000 0.894 26 D CB -0.643 40.184 40.800 0.046 0.000 0.909 26 D HN -0.171 8.190 8.370 0.035 0.031 0.520 27 N N -1.762 116.958 118.700 0.033 0.000 2.746 27 N HA -0.383 4.441 4.740 0.039 -0.060 0.250 27 N C -1.235 174.316 175.510 0.069 0.000 1.055 27 N CA 1.125 54.200 53.050 0.041 0.000 0.699 27 N CB -1.227 37.274 38.487 0.023 0.000 0.919 27 N HN -0.454 7.767 8.380 0.026 0.175 0.548 28 D N -0.777 119.681 120.400 0.097 0.000 2.379 28 D HA 0.121 4.808 4.640 0.079 0.000 0.208 28 D C 0.404 176.784 176.300 0.133 0.000 1.065 28 D CA 0.299 54.360 54.000 0.102 0.000 0.848 28 D CB 0.413 41.273 40.800 0.099 0.000 0.949 28 D HN -0.237 8.765 8.370 0.107 -0.567 0.509 29 N N -3.041 115.783 118.700 0.206 0.000 2.828 29 N HA -0.484 4.568 4.740 0.519 0.000 0.248 29 N C -2.310 173.307 175.510 0.178 0.000 1.044 29 N CA 2.182 55.393 53.050 0.267 0.000 0.851 29 N CB -0.615 37.959 38.487 0.146 0.000 1.136 29 N HN 0.051 8.790 8.380 0.211 -0.233 0.572 30 K N -5.282 115.243 120.400 0.209 0.000 2.533 30 K HA 0.628 5.159 4.320 0.163 -0.113 0.272 30 K C -1.729 175.012 176.600 0.236 0.000 0.985 30 K CA -1.753 54.647 56.287 0.188 0.000 0.876 30 K CB 4.474 37.057 32.500 0.137 0.000 1.452 30 K HN -0.938 7.382 8.250 0.221 0.063 0.439 31 L N -0.454 120.925 121.223 0.261 0.000 2.410 31 L HA 0.449 4.904 4.340 0.192 0.000 0.270 31 L C 0.085 177.071 176.870 0.194 0.000 0.983 31 L CA -2.124 52.849 54.840 0.222 0.000 0.822 31 L CB 3.098 45.293 42.059 0.226 0.000 1.285 31 L HN 0.531 8.832 8.230 0.302 0.110 0.409 32 T N -1.222 113.409 114.554 0.129 0.000 2.726 32 T HA 0.178 4.759 4.350 0.140 -0.147 0.294 32 T C 1.277 176.007 174.700 0.050 0.000 1.013 32 T CA -1.041 61.121 62.100 0.104 0.000 0.996 32 T CB 1.588 70.502 68.868 0.076 0.000 1.016 32 T HN 0.190 8.499 8.240 0.116 0.000 0.529 33 A N 0.672 123.518 122.820 0.043 0.000 1.884 33 A HA -0.421 3.865 4.320 -0.056 0.000 0.219 33 A C 2.193 179.744 177.584 -0.054 0.000 1.197 33 A CA 3.833 55.862 52.037 -0.014 0.000 0.637 33 A CB -0.733 18.275 19.000 0.014 0.000 0.827 33 A HN 0.583 8.775 8.150 0.070 0.000 0.450 34 E N -1.504 118.681 120.200 -0.024 0.000 2.058 34 E HA -0.426 3.898 4.350 -0.043 0.000 0.194 34 E C 2.777 179.332 176.600 -0.074 0.000 0.997 34 E CA 3.179 59.558 56.400 -0.036 0.000 0.801 34 E CB -0.443 29.253 29.700 -0.006 0.000 0.746 34 E HN -0.004 8.356 8.360 0.001 0.000 0.450 35 E N -1.187 118.978 120.200 -0.058 0.000 2.051 35 E HA -0.309 3.939 4.350 -0.171 0.000 0.192 35 E C 2.585 179.074 176.600 -0.186 0.000 0.991 35 E CA 2.697 59.028 56.400 -0.114 0.000 0.799 35 E CB 0.029 29.727 29.700 -0.004 0.000 0.748 35 E HN -0.881 7.469 8.360 -0.016 0.000 0.449 36 L N 0.150 121.284 121.223 -0.150 0.000 2.079 36 L HA -0.362 3.895 4.340 -0.138 0.000 0.210 36 L C 1.566 178.312 176.870 -0.206 0.000 1.081 36 L CA 3.074 57.781 54.840 -0.221 0.000 0.752 36 L CB -0.453 41.308 42.059 -0.498 0.000 0.896 36 L HN 0.565 8.621 8.230 -0.111 0.107 0.433 37 G N -4.298 104.393 108.800 -0.181 0.000 2.432 37 G HA2 -0.332 3.545 3.960 -0.140 0.000 0.219 37 G HA3 -0.332 3.558 3.960 -0.117 0.000 0.219 37 G C 0.973 175.786 174.900 -0.145 0.000 1.135 37 G CA 2.427 47.441 45.100 -0.143 0.000 0.767 37 G HN 0.365 8.459 8.290 -0.165 0.097 0.550 38 T N 3.781 118.210 114.554 -0.209 0.000 2.770 38 T HA -0.325 3.927 4.350 -0.163 0.000 0.263 38 T C 1.310 175.859 174.700 -0.251 0.000 1.039 38 T CA 4.726 66.670 62.100 -0.260 0.000 1.142 38 T CB 0.042 68.626 68.868 -0.474 0.000 0.868 38 T HN -0.675 7.298 8.240 -0.231 0.128 0.435 39 V N 1.901 121.647 119.914 -0.281 0.000 2.548 39 V HA -0.270 3.768 4.120 -0.136 0.000 0.249 39 V C 1.856 177.909 176.094 -0.068 0.000 1.055 39 V CA 2.588 64.797 62.300 -0.152 0.000 1.065 39 V CB 0.155 31.929 31.823 -0.081 0.000 0.681 39 V HN -0.588 7.409 8.190 -0.322 0.000 0.462 40 M N 0.365 119.930 119.600 -0.057 0.000 2.229 40 M HA -0.356 4.149 4.480 0.043 0.000 0.264 40 M C 1.419 177.695 176.300 -0.040 0.000 1.063 40 M CA 3.347 58.635 55.300 -0.020 0.000 1.114 40 M CB -0.183 32.381 32.600 -0.059 0.000 1.387 40 M HN 0.433 8.560 8.290 -0.096 0.105 0.420 41 R N -2.147 118.318 120.500 -0.058 0.000 2.139 41 R HA -0.393 3.921 4.340 -0.043 0.000 0.243 41 R C 0.799 177.080 176.300 -0.031 0.000 1.145 41 R CA 2.953 59.026 56.100 -0.045 0.000 0.976 41 R CB -0.416 29.856 30.300 -0.046 0.000 0.866 41 R HN -0.420 7.785 8.270 -0.079 0.018 0.449 42 A N -4.310 118.493 122.820 -0.029 0.000 2.067 42 A HA -0.146 4.167 4.320 -0.011 0.000 0.219 42 A C 1.305 178.875 177.584 -0.023 0.000 1.158 42 A CA 1.683 53.709 52.037 -0.018 0.000 0.661 42 A CB -0.157 18.838 19.000 -0.008 0.000 0.801 42 A HN -0.573 7.436 8.150 -0.038 0.118 0.452 43 L N -2.564 118.642 121.223 -0.028 0.000 2.249 43 L HA -0.020 4.299 4.340 -0.035 0.000 0.207 43 L C 0.959 177.808 176.870 -0.035 0.000 1.090 43 L CA 1.226 56.047 54.840 -0.031 0.000 0.802 43 L CB 0.866 42.915 42.059 -0.017 0.000 0.947 43 L HN -0.351 7.693 8.230 -0.027 0.171 0.453 44 G N -1.453 107.326 108.800 -0.034 0.000 3.223 44 G HA2 0.106 4.042 3.960 -0.040 0.000 0.198 44 G HA3 0.106 4.043 3.960 -0.039 0.000 0.198 44 G C -0.959 173.923 174.900 -0.029 0.000 1.980 44 G CA 0.176 45.254 45.100 -0.036 0.000 0.828 44 G HN -0.296 7.884 8.290 -0.032 0.091 0.680 45 A N -0.354 122.450 122.820 -0.028 0.000 1.761 45 A HA 0.100 4.408 4.320 -0.019 0.000 0.168 45 A C -2.024 175.548 177.584 -0.021 0.000 1.884 45 A CA 0.176 52.200 52.037 -0.022 0.000 1.217 45 A CB 1.135 20.123 19.000 -0.020 0.000 0.934 45 A HN -0.210 7.921 8.150 -0.031 0.000 0.682 46 N N -0.300 118.386 118.700 -0.023 0.000 3.286 46 N HA 0.231 4.956 4.740 -0.026 0.000 0.169 46 N C -2.527 172.969 175.510 -0.023 0.000 1.375 46 N CA -0.657 52.380 53.050 -0.022 0.000 1.093 46 N CB 0.793 39.271 38.487 -0.015 0.000 1.659 46 N HN -0.112 8.254 8.380 -0.024 0.000 0.629 47 P HA 0.156 4.561 4.420 -0.025 0.000 0.275 47 P C -1.116 176.168 177.300 -0.027 0.000 1.270 47 P CA -0.584 62.498 63.100 -0.029 0.000 0.791 47 P CB 0.625 32.303 31.700 -0.038 0.000 1.089 48 T N -0.997 113.543 114.554 -0.024 0.000 2.922 48 T HA 0.122 4.461 4.350 -0.018 0.000 0.285 48 T C 1.035 175.721 174.700 -0.023 0.000 1.005 48 T CA -1.378 60.710 62.100 -0.020 0.000 1.061 48 T CB 1.637 70.497 68.868 -0.014 0.000 1.007 48 T HN -0.163 8.063 8.240 -0.023 0.000 0.502 49 K N 2.710 123.098 120.400 -0.020 0.000 2.097 49 K HA -0.405 3.897 4.320 -0.030 0.000 0.206 49 K C 2.423 179.013 176.600 -0.016 0.000 1.049 49 K CA 4.253 60.527 56.287 -0.021 0.000 0.933 49 K CB -0.368 32.123 32.500 -0.014 0.000 0.717 49 K HN 0.585 8.826 8.250 -0.016 0.000 0.442 50 Q N -0.997 118.797 119.800 -0.010 0.000 2.119 50 Q HA -0.231 4.108 4.340 -0.002 0.000 0.201 50 Q C 1.977 177.973 176.000 -0.007 0.000 0.972 50 Q CA 3.453 59.253 55.803 -0.005 0.000 0.847 50 Q CB -0.258 28.479 28.738 -0.003 0.000 0.903 50 Q HN 0.375 8.623 8.270 -0.010 0.016 0.433 51 K N -1.634 118.758 120.400 -0.012 0.000 2.031 51 K HA -0.242 4.073 4.320 -0.009 0.000 0.205 51 K C 2.481 179.069 176.600 -0.020 0.000 1.049 51 K CA 2.377 58.656 56.287 -0.015 0.000 0.939 51 K CB -0.762 31.727 32.500 -0.019 0.000 0.717 51 K HN -0.135 7.997 8.250 -0.014 0.109 0.438 52 I N -0.462 120.088 120.570 -0.032 0.000 2.315 52 I HA -0.344 3.792 4.170 -0.056 0.000 0.248 52 I C 1.104 177.203 176.117 -0.030 0.000 1.117 52 I CA 1.455 62.726 61.300 -0.049 0.000 1.404 52 I CB -0.119 37.837 38.000 -0.073 0.000 1.071 52 I HN -0.171 8.019 8.210 -0.033 0.000 0.419 53 S N -0.237 115.454 115.700 -0.016 0.000 2.399 53 S HA -0.414 4.059 4.470 0.006 0.000 0.231 53 S C 2.193 176.805 174.600 0.021 0.000 1.022 53 S CA 3.458 61.660 58.200 0.004 0.000 0.983 53 S CB -0.515 62.688 63.200 0.005 0.000 0.803 53 S HN -0.008 8.277 8.310 -0.018 0.014 0.480 54 E N 2.407 122.616 120.200 0.015 0.000 2.152 54 E HA -0.204 4.163 4.350 0.029 0.000 0.192 54 E C 2.214 178.838 176.600 0.040 0.000 0.983 54 E CA 2.567 58.982 56.400 0.025 0.000 0.818 54 E CB 0.007 29.716 29.700 0.015 0.000 0.758 54 E HN -0.740 7.504 8.360 0.005 0.118 0.467 55 I N -1.012 119.577 120.570 0.032 0.000 2.439 55 I HA -0.267 3.939 4.170 0.060 0.000 0.251 55 I C 2.331 178.521 176.117 0.121 0.000 1.139 55 I CA 2.564 63.894 61.300 0.049 0.000 1.438 55 I CB -0.806 37.189 38.000 -0.008 0.000 1.085 55 I HN -0.518 7.607 8.210 0.012 0.091 0.427 56 V N 0.777 120.758 119.914 0.112 0.000 2.453 56 V HA -0.354 4.084 4.120 0.355 -0.105 0.247 56 V C 2.125 178.333 176.094 0.190 0.000 1.048 56 V CA 4.120 66.546 62.300 0.210 0.000 1.049 56 V CB -0.442 31.466 31.823 0.142 0.000 0.672 56 V HN 0.050 8.275 8.190 0.058 0.000 0.457 57 K N -3.048 117.421 120.400 0.115 0.000 2.217 57 K HA -0.237 4.133 4.320 0.082 0.000 0.202 57 K C 0.278 176.923 176.600 0.076 0.000 1.051 57 K CA 2.657 58.994 56.287 0.083 0.000 0.952 57 K CB -0.551 31.982 32.500 0.055 0.000 0.736 57 K HN -0.604 7.700 8.250 0.091 0.000 0.453 58 D N -2.231 118.227 120.400 0.097 0.000 2.240 58 D HA -0.107 4.565 4.640 0.054 0.000 0.206 58 D C 1.058 177.430 176.300 0.120 0.000 0.963 58 D CA 2.462 56.515 54.000 0.088 0.000 0.863 58 D CB 1.768 42.619 40.800 0.084 0.000 0.973 58 D HN -0.681 7.627 8.370 0.109 0.127 0.501 59 Y N -1.532 118.785 120.300 0.028 0.000 2.448 59 Y HA -0.180 4.368 4.550 -0.003 0.000 0.289 59 Y C -0.102 175.787 175.900 -0.018 0.000 1.114 59 Y CA 2.023 60.131 58.100 0.014 0.000 1.235 59 Y CB 1.145 39.637 38.460 0.054 0.000 1.045 59 Y HN -0.288 8.052 8.280 0.271 0.104 0.554 60 D N -1.361 119.071 120.400 0.053 0.000 2.517 60 D HA 0.289 4.824 4.640 -0.174 0.000 0.301 60 D C -1.066 175.220 176.300 -0.024 0.000 1.202 60 D CA -0.355 53.619 54.000 -0.044 0.000 0.910 60 D CB -1.034 39.786 40.800 0.034 0.000 1.021 60 D HN -0.284 8.077 8.370 0.154 0.102 0.499 61 K N -1.303 119.064 120.400 -0.056 0.000 2.399 61 K HA -0.010 4.303 4.320 -0.012 0.000 0.196 61 K C 0.091 176.662 176.600 -0.049 0.000 1.103 61 K CA 0.953 57.219 56.287 -0.034 0.000 0.986 61 K CB 0.649 33.134 32.500 -0.024 0.000 0.952 61 K HN -0.295 7.894 8.250 -0.101 0.000 0.541 62 D N -1.915 118.437 120.400 -0.081 0.000 2.328 62 D HA -0.026 4.579 4.640 -0.057 0.000 0.226 62 D C -0.058 176.198 176.300 -0.073 0.000 1.066 62 D CA 1.266 55.220 54.000 -0.077 0.000 0.861 62 D CB -0.282 40.459 40.800 -0.097 0.000 0.912 62 D HN 0.166 8.469 8.370 -0.111 0.000 0.521 63 N N -2.109 116.550 118.700 -0.069 0.000 3.400 63 N HA 0.034 4.743 4.740 -0.051 0.000 0.246 63 N C -1.012 174.480 175.510 -0.030 0.000 1.034 63 N CA 0.904 53.919 53.050 -0.058 0.000 1.158 63 N CB 1.984 40.419 38.487 -0.086 0.000 1.349 63 N HN -0.340 7.905 8.380 -0.066 0.095 0.865 64 S N -4.191 111.497 115.700 -0.020 0.000 2.655 64 S HA 0.065 4.540 4.470 0.010 0.000 0.273 64 S C -1.173 173.451 174.600 0.039 0.000 1.177 64 S CA -0.181 58.025 58.200 0.010 0.000 0.918 64 S CB 0.985 64.196 63.200 0.017 0.000 1.217 64 S HN -0.273 8.016 8.310 -0.036 0.000 0.492 65 G N 0.232 109.069 108.800 0.061 0.000 3.518 65 G HA2 0.171 4.198 3.960 0.111 0.000 0.273 65 G HA3 0.171 4.180 3.960 0.080 0.000 0.273 65 G C -1.583 173.402 174.900 0.141 0.000 1.199 65 G CA 0.246 45.404 45.100 0.097 0.000 0.899 65 G HN 0.098 8.418 8.290 0.051 0.000 0.533 66 K N -2.136 118.353 120.400 0.147 0.000 2.352 66 K HA 0.336 4.889 4.320 0.223 -0.100 0.240 66 K C -1.403 175.367 176.600 0.283 0.000 1.017 66 K CA -1.680 54.726 56.287 0.199 0.000 0.851 66 K CB 3.366 35.944 32.500 0.129 0.000 1.261 66 K HN -0.654 7.557 8.250 0.100 0.099 0.451 67 F N -0.884 119.114 119.950 0.080 0.000 2.520 67 F HA 0.167 4.741 4.527 0.077 0.000 0.322 67 F C -1.181 174.678 175.800 0.099 0.000 1.103 67 F CA -0.901 57.157 58.000 0.098 0.000 0.926 67 F CB 4.162 43.247 39.000 0.141 0.000 1.154 67 F HN 0.455 8.938 8.300 0.373 0.041 0.453 68 D N 2.546 122.983 120.400 0.061 0.000 2.256 68 D HA 0.351 5.015 4.640 0.041 0.000 0.246 68 D C 0.700 177.059 176.300 0.098 0.000 1.042 68 D CA -1.880 52.143 54.000 0.038 0.000 0.841 68 D CB 2.773 43.554 40.800 -0.031 0.000 1.223 68 D HN -0.000 8.273 8.370 -0.162 0.000 0.470 69 Q N 5.947 125.733 119.800 -0.024 0.000 2.133 69 Q HA -0.354 4.255 4.340 0.449 0.000 0.208 69 Q C 2.027 178.143 176.000 0.192 0.000 0.991 69 Q CA 3.249 59.089 55.803 0.061 0.000 0.867 69 Q CB -0.128 28.318 28.738 -0.485 0.000 0.911 69 Q HN 0.654 8.809 8.270 -0.191 0.000 0.417 70 E N -1.269 118.963 120.200 0.055 0.000 2.118 70 E HA -0.346 4.044 4.350 0.068 0.000 0.195 70 E C 2.176 178.815 176.600 0.065 0.000 0.992 70 E CA 3.179 59.611 56.400 0.052 0.000 0.804 70 E CB -0.362 29.342 29.700 0.005 0.000 0.741 70 E HN -0.508 8.152 8.360 -0.011 -0.307 0.458 71 T N 2.723 117.297 114.554 0.035 0.000 2.777 71 T HA -0.331 3.995 4.350 -0.039 0.000 0.266 71 T C 1.897 176.631 174.700 0.057 0.000 1.040 71 T CA 4.328 66.412 62.100 -0.027 0.000 1.141 71 T CB -0.177 68.561 68.868 -0.218 0.000 0.868 71 T HN -0.327 7.805 8.240 0.022 0.121 0.444 72 F N 2.474 122.460 119.950 0.061 0.000 2.186 72 F HA -0.273 4.276 4.527 0.037 0.000 0.299 72 F C 1.576 177.345 175.800 -0.053 0.000 1.090 72 F CA 3.221 61.217 58.000 -0.008 0.000 1.307 72 F CB -0.128 38.751 39.000 -0.202 0.000 1.019 72 F HN -0.586 7.840 8.300 0.336 0.076 0.489 73 L N -1.321 120.053 121.223 0.252 0.000 2.093 73 L HA -0.370 4.053 4.340 0.137 0.000 0.208 73 L C 2.118 179.061 176.870 0.121 0.000 1.085 73 L CA 3.257 58.196 54.840 0.165 0.000 0.755 73 L CB -0.139 42.018 42.059 0.163 0.000 0.904 73 L HN 0.487 8.894 8.230 0.295 0.000 0.435 74 T N 1.413 116.029 114.554 0.102 0.000 2.812 74 T HA -0.376 4.009 4.350 0.058 0.000 0.264 74 T C 1.704 176.450 174.700 0.077 0.000 1.042 74 T CA 5.133 67.273 62.100 0.066 0.000 1.140 74 T CB -0.062 68.826 68.868 0.034 0.000 0.870 74 T HN -0.190 8.101 8.240 0.108 0.014 0.445 75 I N 1.550 122.178 120.570 0.097 0.000 2.202 75 I HA -0.519 3.708 4.170 0.095 0.000 0.242 75 I C 1.609 177.846 176.117 0.201 0.000 1.091 75 I CA 4.635 66.010 61.300 0.125 0.000 1.368 75 I CB -0.121 37.935 38.000 0.093 0.000 1.058 75 I HN -0.263 8.005 8.210 0.096 0.000 0.410 76 M N -1.135 118.582 119.600 0.195 0.000 2.296 76 M HA -0.268 4.338 4.480 0.211 0.000 0.265 76 M C 1.802 178.190 176.300 0.147 0.000 1.064 76 M CA 3.532 58.940 55.300 0.180 0.000 1.109 76 M CB -0.058 32.620 32.600 0.130 0.000 1.396 76 M HN -0.178 8.230 8.290 0.196 0.000 0.430 77 L N -0.193 121.099 121.223 0.116 0.000 2.131 77 L HA -0.209 4.179 4.340 0.080 0.000 0.206 77 L C 1.763 178.677 176.870 0.074 0.000 1.087 77 L CA 2.811 57.701 54.840 0.084 0.000 0.767 77 L CB -0.000 42.098 42.059 0.065 0.000 0.917 77 L HN -0.288 7.894 8.230 0.115 0.118 0.441 78 E N -1.577 118.663 120.200 0.066 0.000 2.208 78 E HA -0.274 4.078 4.350 0.005 0.000 0.193 78 E C 1.687 178.289 176.600 0.003 0.000 0.988 78 E CA 2.442 58.848 56.400 0.011 0.000 0.828 78 E CB -0.103 29.576 29.700 -0.033 0.000 0.763 78 E HN -0.322 8.003 8.360 0.079 0.083 0.478 79 Y N -1.880 118.431 120.300 0.018 0.000 2.337 79 Y HA -0.206 4.350 4.550 0.010 0.000 0.293 79 Y C 1.188 177.095 175.900 0.013 0.000 1.123 79 Y CA 1.641 59.749 58.100 0.013 0.000 1.201 79 Y CB 0.875 39.343 38.460 0.014 0.000 1.011 79 Y HN -0.494 7.894 8.280 0.217 0.023 0.545 80 G N -1.895 107.015 108.800 0.184 0.000 2.241 80 G HA2 -0.340 3.669 3.960 0.083 0.000 0.244 80 G HA3 -0.340 3.680 3.960 0.101 0.000 0.244 80 G C -0.848 174.106 174.900 0.091 0.000 0.998 80 G CA 0.715 45.881 45.100 0.111 0.000 0.621 80 G HN -0.361 8.034 8.290 0.176 0.000 0.519 81 Q N -2.570 117.291 119.800 0.101 0.000 1.700 81 Q HA -0.022 4.335 4.340 0.028 0.000 0.157 81 Q C -1.105 174.872 176.000 -0.037 0.000 0.667 81 Q CA -0.045 55.777 55.803 0.033 0.000 0.718 81 Q CB 1.312 30.064 28.738 0.023 0.000 1.160 81 Q HN 0.043 8.314 8.270 0.170 0.100 0.356 82 E N -1.843 118.294 120.200 -0.106 0.000 4.052 82 E HA -0.429 3.334 4.350 -0.978 0.000 0.197 82 E C -0.831 175.598 176.600 -0.285 0.000 1.231 82 E CA 2.334 58.462 56.400 -0.453 0.000 2.254 82 E CB -0.491 28.973 29.700 -0.394 0.000 1.844 82 E HN 0.060 8.439 8.360 0.032 0.000 0.340 83 V N 1.698 121.513 119.914 -0.166 0.000 2.607 83 V HA 0.018 4.064 4.120 -0.123 0.000 0.289 83 V C -0.902 175.153 176.094 -0.065 0.000 1.053 83 V CA 0.211 62.446 62.300 -0.109 0.000 0.996 83 V CB 0.680 32.455 31.823 -0.082 0.000 0.995 83 V HN 0.028 8.096 8.190 -0.139 0.038 0.476 84 D N 6.039 126.410 120.400 -0.049 0.000 2.380 84 D HA 0.082 4.709 4.640 -0.021 0.000 0.212 84 D C -0.374 175.914 176.300 -0.021 0.000 1.021 84 D CA 1.149 55.132 54.000 -0.027 0.000 0.884 84 D CB 0.852 41.640 40.800 -0.020 0.000 1.001 84 D HN 0.177 8.514 8.370 -0.055 0.000 0.506 85 S N 0.000 115.685 115.700 -0.026 0.000 2.498 85 S HA 0.000 4.461 4.470 -0.015 0.000 0.327 85 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 85 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 85 S HN 0.000 8.290 8.310 -0.033 0.000 0.517