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 1sfd_1_A DATA FIRST_RESID 1 DATA SEQUENCE DKATIPSESP FAAAEVADGA IVVDIAKMKY ETPELHVKVG DTVTWINREA DATA SEQUENCE MPHNVHFVAG VLGEAALKGP MMKKEQAYSL TFTEAGTYDY HCTFHPFMRG DATA SEQUENCE KVVVE 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 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1 D C 0.000 176.233 176.300 -0.112 0.000 2.045 1 D CA 0.000 53.949 54.000 -0.085 0.000 0.868 1 D CB 0.000 40.736 40.800 -0.107 0.000 0.688 2 K N -0.296 120.003 120.400 -0.168 0.000 2.358 2 K HA 0.651 4.968 4.320 -0.005 0.000 0.197 2 K C -0.120 176.288 176.600 -0.319 0.000 1.025 2 K CA -0.030 56.133 56.287 -0.206 0.000 1.104 2 K CB 1.081 33.433 32.500 -0.246 0.000 0.855 2 K HN 0.325 8.575 8.250 -0.000 0.000 0.531 3 A N 0.976 123.576 122.820 -0.368 0.000 2.594 3 A HA 0.505 4.822 4.320 -0.005 0.000 0.295 3 A C -0.504 176.873 177.584 -0.345 0.000 1.071 3 A CA -0.728 51.013 52.037 -0.493 0.000 0.685 3 A CB 1.294 19.774 19.000 -0.866 0.000 1.285 3 A HN 0.092 8.242 8.150 -0.000 0.000 0.405 4 T N -1.252 113.114 114.554 -0.314 0.000 2.942 4 T HA 0.794 5.141 4.350 -0.005 0.000 0.289 4 T C -0.489 174.062 174.700 -0.248 0.000 1.044 4 T CA -0.592 61.372 62.100 -0.227 0.000 1.023 4 T CB 1.101 69.873 68.868 -0.161 0.000 1.123 4 T HN 0.552 8.792 8.240 -0.000 0.000 0.512 5 I N 2.376 122.834 120.570 -0.187 0.000 2.466 5 I HA 0.295 4.462 4.170 -0.005 0.000 0.279 5 I C -1.877 174.150 176.117 -0.150 0.000 1.033 5 I CA -2.434 58.751 61.300 -0.192 0.000 1.123 5 I CB 2.213 40.142 38.000 -0.119 0.000 1.237 5 I HN 0.502 8.712 8.210 -0.000 0.000 0.460 6 P HA -0.036 4.384 4.420 -0.000 0.000 0.225 6 P C 0.430 177.648 177.300 -0.137 0.000 1.156 6 P CA 0.785 63.798 63.100 -0.146 0.000 0.787 6 P CB 0.394 31.998 31.700 -0.160 0.000 0.802 7 S N -0.206 115.434 115.700 -0.101 0.000 2.789 7 S HA 0.218 4.685 4.470 -0.005 0.000 0.286 7 S C 0.876 175.562 174.600 0.144 0.000 1.153 7 S CA -0.507 57.694 58.200 0.001 0.000 1.084 7 S CB 0.541 63.772 63.200 0.053 0.000 1.036 7 S HN -0.240 8.070 8.310 -0.000 0.000 0.484 8 E N 2.133 122.407 120.200 0.123 0.000 2.110 8 E HA 0.012 4.359 4.350 -0.005 0.000 0.193 8 E C 0.537 177.284 176.600 0.244 0.000 0.988 8 E CA 0.909 57.415 56.400 0.175 0.000 0.804 8 E CB -0.112 29.637 29.700 0.081 0.000 0.745 8 E HN 0.551 8.911 8.360 -0.000 0.000 0.458 9 S N 1.091 116.915 115.700 0.207 0.000 2.687 9 S HA 0.409 4.876 4.470 -0.005 0.000 0.283 9 S C -2.455 172.321 174.600 0.294 0.000 1.170 9 S CA -1.354 56.956 58.200 0.183 0.000 1.008 9 S CB 1.415 64.691 63.200 0.126 0.000 1.026 9 S HN -0.092 8.218 8.310 -0.000 0.000 0.541 10 P HA 0.290 4.710 4.420 -0.000 0.000 0.269 10 P C -0.874 176.581 177.300 0.258 0.000 1.215 10 P CA -0.155 63.069 63.100 0.208 0.000 0.780 10 P CB 0.182 31.927 31.700 0.075 0.000 0.898 11 F N -0.634 119.390 119.950 0.123 0.000 2.640 11 F HA 0.836 5.360 4.527 -0.005 0.000 0.324 11 F C -0.638 175.209 175.800 0.079 0.000 1.077 11 F CA -2.120 55.931 58.000 0.084 0.000 0.965 11 F CB 0.459 39.503 39.000 0.072 0.000 1.351 11 F HN 0.293 8.593 8.300 -0.000 0.000 0.487 12 A N 0.853 123.792 122.820 0.198 0.000 2.477 12 A HA 0.521 4.838 4.320 -0.005 0.000 0.246 12 A C 1.241 178.837 177.584 0.021 0.000 1.078 12 A CA 0.069 52.154 52.037 0.079 0.000 0.770 12 A CB -0.128 18.946 19.000 0.123 0.000 1.011 12 A HN 1.523 9.673 8.150 -0.000 0.000 0.494 13 A N 2.751 125.540 122.820 -0.051 0.000 1.978 13 A HA 0.089 4.406 4.320 -0.005 0.000 0.220 13 A C 2.256 179.871 177.584 0.052 0.000 1.170 13 A CA 2.178 54.192 52.037 -0.038 0.000 0.636 13 A CB -0.797 18.189 19.000 -0.023 0.000 0.810 13 A HN 1.759 9.909 8.150 -0.000 0.000 0.448 14 A N -0.484 122.376 122.820 0.068 0.000 2.125 14 A HA -0.101 4.216 4.320 -0.005 0.000 0.219 14 A C 1.622 179.271 177.584 0.110 0.000 1.156 14 A CA 1.433 53.516 52.037 0.076 0.000 0.671 14 A CB -0.339 18.698 19.000 0.061 0.000 0.794 14 A HN 0.649 8.799 8.150 -0.000 0.000 0.459 15 E N -0.464 119.845 120.200 0.182 0.000 2.465 15 E HA 0.186 4.533 4.350 -0.005 0.000 0.195 15 E C -0.668 176.106 176.600 0.291 0.000 1.028 15 E CA -0.414 56.114 56.400 0.212 0.000 0.899 15 E CB 0.537 30.374 29.700 0.228 0.000 1.032 15 E HN 0.309 8.669 8.360 -0.000 0.000 0.468 16 V N 2.186 122.278 119.914 0.296 0.000 2.572 16 V HA 0.141 4.258 4.120 -0.005 0.000 0.291 16 V C 0.655 176.832 176.094 0.139 0.000 1.039 16 V CA -0.347 62.117 62.300 0.274 0.000 1.055 16 V CB 0.856 32.784 31.823 0.175 0.000 0.969 16 V HN 0.211 8.401 8.190 -0.000 0.000 0.482 17 A N 3.412 126.294 122.820 0.103 0.000 2.425 17 A HA 0.138 4.455 4.320 -0.005 0.000 0.242 17 A C 1.102 178.713 177.584 0.044 0.000 1.077 17 A CA -0.109 51.960 52.037 0.053 0.000 0.781 17 A CB -0.111 18.905 19.000 0.027 0.000 1.020 17 A HN 0.952 9.102 8.150 -0.000 0.000 0.494 18 D N 1.529 121.948 120.400 0.031 0.000 2.149 18 D HA -0.083 4.554 4.640 -0.005 0.000 0.198 18 D C 2.005 178.316 176.300 0.017 0.000 0.990 18 D CA 2.200 56.214 54.000 0.024 0.000 0.839 18 D CB -0.063 40.748 40.800 0.018 0.000 0.948 18 D HN 0.689 9.059 8.370 -0.000 0.000 0.460 19 G N -0.018 108.790 108.800 0.014 0.000 2.484 19 G HA2 0.035 3.992 3.960 -0.005 0.000 0.218 19 G HA3 0.035 3.992 3.960 -0.005 0.000 0.218 19 G C 0.637 175.541 174.900 0.006 0.000 1.130 19 G CA 0.472 45.578 45.100 0.008 0.000 0.784 19 G HN 0.433 8.723 8.290 -0.000 0.000 0.543 20 A N 0.079 122.906 122.820 0.012 0.000 2.483 20 A HA 0.440 4.757 4.320 -0.005 0.000 0.238 20 A C 0.224 177.801 177.584 -0.011 0.000 1.070 20 A CA -0.241 51.801 52.037 0.008 0.000 0.770 20 A CB 0.107 19.125 19.000 0.030 0.000 1.008 20 A HN 0.283 8.433 8.150 -0.000 0.000 0.497 21 I N 2.629 123.181 120.570 -0.029 0.000 2.406 21 I HA 0.148 4.315 4.170 -0.005 0.000 0.293 21 I C -0.424 175.626 176.117 -0.111 0.000 1.101 21 I CA 0.112 61.376 61.300 -0.061 0.000 1.334 21 I CB 0.259 38.219 38.000 -0.067 0.000 1.421 21 I HN 0.227 8.437 8.210 -0.000 0.000 0.513 22 V N 7.601 127.456 119.914 -0.098 0.000 2.459 22 V HA 0.371 4.488 4.120 -0.005 0.000 0.295 22 V C 0.016 176.025 176.094 -0.141 0.000 1.029 22 V CA -0.694 61.539 62.300 -0.112 0.000 0.874 22 V CB 2.196 33.997 31.823 -0.036 0.000 0.985 22 V HN 0.344 8.534 8.190 -0.000 0.000 0.438 23 V N 4.057 123.834 119.914 -0.228 0.000 2.357 23 V HA 0.392 4.509 4.120 -0.005 0.000 0.284 23 V C -0.289 175.847 176.094 0.071 0.000 1.018 23 V CA -0.776 61.450 62.300 -0.124 0.000 0.841 23 V CB 1.509 33.136 31.823 -0.327 0.000 0.991 23 V HN 0.814 9.004 8.190 -0.000 0.000 0.437 24 D N 4.601 125.067 120.400 0.111 0.000 2.304 24 D HA 0.460 5.097 4.640 -0.005 0.000 0.247 24 D C -0.208 176.213 176.300 0.200 0.000 1.089 24 D CA 0.094 54.177 54.000 0.139 0.000 0.910 24 D CB 2.190 43.042 40.800 0.086 0.000 1.199 24 D HN 0.356 8.726 8.370 -0.000 0.000 0.426 25 I N 0.932 121.602 120.570 0.166 0.000 2.389 25 I HA 0.587 4.754 4.170 -0.005 0.000 0.288 25 I C -0.128 175.988 176.117 -0.001 0.000 0.999 25 I CA -0.603 60.725 61.300 0.047 0.000 1.129 25 I CB 1.582 39.593 38.000 0.017 0.000 1.288 25 I HN 0.267 8.477 8.210 -0.000 0.000 0.444 26 A N 4.879 127.667 122.820 -0.053 0.000 2.589 26 A HA 0.675 4.993 4.320 -0.005 0.000 0.296 26 A C -0.452 177.117 177.584 -0.024 0.000 1.062 26 A CA -0.725 51.309 52.037 -0.004 0.000 0.686 26 A CB 1.291 20.306 19.000 0.026 0.000 1.282 26 A HN 0.556 8.706 8.150 -0.000 0.000 0.404 27 K N 1.965 122.372 120.400 0.010 0.000 3.077 27 K HA -0.171 4.146 4.320 -0.005 0.000 0.264 27 K C 0.343 176.937 176.600 -0.010 0.000 1.008 27 K CA 1.129 57.421 56.287 0.008 0.000 0.740 27 K CB -1.813 30.693 32.500 0.009 0.000 1.273 27 K HN 1.595 9.845 8.250 -0.000 0.000 0.477 28 M N -3.092 116.486 119.600 -0.036 0.000 2.751 28 M HA -0.254 4.223 4.480 -0.005 0.000 0.199 28 M C -0.326 175.885 176.300 -0.150 0.000 0.550 28 M CA 1.544 56.799 55.300 -0.074 0.000 0.640 28 M CB -2.063 30.579 32.600 0.070 0.000 2.351 28 M HN 0.404 8.694 8.290 -0.000 0.000 0.613 29 K N -0.785 119.475 120.400 -0.232 0.000 2.502 29 K HA 0.612 4.929 4.320 -0.005 0.000 0.257 29 K C -0.981 175.464 176.600 -0.258 0.000 0.938 29 K CA -0.748 55.421 56.287 -0.197 0.000 0.819 29 K CB 1.801 34.284 32.500 -0.028 0.000 1.333 29 K HN -0.102 8.148 8.250 -0.000 0.000 0.434 30 Y N 1.647 121.969 120.300 0.036 0.000 2.402 30 Y HA 0.035 4.581 4.550 -0.006 0.000 0.333 30 Y C 1.227 177.188 175.900 0.102 0.000 1.076 30 Y CA 0.029 58.206 58.100 0.128 0.000 1.299 30 Y CB 0.634 39.239 38.460 0.241 0.000 1.197 30 Y HN 0.612 8.892 8.280 -0.000 0.000 0.517 31 E N 1.211 121.550 120.200 0.231 0.000 2.489 31 E HA 0.025 4.372 4.350 -0.005 0.000 0.193 31 E C -0.217 176.461 176.600 0.131 0.000 1.057 31 E CA 0.453 56.937 56.400 0.139 0.000 0.866 31 E CB 0.258 30.016 29.700 0.095 0.000 0.916 31 E HN 0.546 8.906 8.360 -0.000 0.000 0.500 32 T N 2.252 116.907 114.554 0.168 0.000 3.317 32 T HA 0.137 4.484 4.350 -0.005 0.000 0.361 32 T C -2.067 172.734 174.700 0.168 0.000 1.499 32 T CA -1.125 61.052 62.100 0.128 0.000 1.529 32 T CB 1.317 70.233 68.868 0.079 0.000 0.997 32 T HN 0.021 8.261 8.240 -0.000 0.000 0.624 33 P HA 0.066 4.486 4.420 -0.000 0.000 0.236 33 P C 0.222 177.565 177.300 0.071 0.000 1.177 33 P CA 0.568 63.744 63.100 0.127 0.000 0.773 33 P CB 0.654 32.421 31.700 0.110 0.000 0.878 34 E N 0.525 120.781 120.200 0.093 0.000 2.795 34 E HA 0.290 4.637 4.350 -0.005 0.000 0.226 34 E C -1.307 175.390 176.600 0.161 0.000 1.088 34 E CA -0.858 55.602 56.400 0.099 0.000 0.812 34 E CB 0.254 30.023 29.700 0.115 0.000 1.328 34 E HN -0.084 8.276 8.360 -0.000 0.000 0.410 35 L N 4.243 125.529 121.223 0.105 0.000 2.276 35 L HA 0.318 4.655 4.340 -0.005 0.000 0.286 35 L C -0.993 175.887 176.870 0.018 0.000 1.061 35 L CA -0.272 54.621 54.840 0.089 0.000 0.807 35 L CB 0.800 42.874 42.059 0.024 0.000 1.177 35 L HN 0.452 8.682 8.230 -0.000 0.000 0.429 36 H N 5.072 124.124 119.070 -0.030 0.000 2.488 36 H HA 0.608 5.165 4.556 0.001 0.000 0.322 36 H C -0.407 174.894 175.328 -0.044 0.000 1.078 36 H CA -0.412 55.615 56.048 -0.036 0.000 1.260 36 H CB 1.724 31.472 29.762 -0.023 0.000 1.425 36 H HN 0.620 8.900 8.280 -0.000 0.000 0.471 37 V N 0.582 120.496 119.914 -0.000 0.000 3.119 37 V HA 0.604 4.721 4.120 -0.005 0.000 0.311 37 V C -0.617 175.482 176.094 0.010 0.000 1.259 37 V CA -1.084 61.213 62.300 -0.005 0.000 1.067 37 V CB 2.609 34.404 31.823 -0.047 0.000 1.123 37 V HN 0.561 8.751 8.190 -0.000 0.000 0.463 38 K N 0.158 120.572 120.400 0.025 0.000 2.295 38 K HA 0.716 5.033 4.320 -0.005 0.000 0.239 38 K C -1.114 175.521 176.600 0.057 0.000 0.991 38 K CA -0.973 55.337 56.287 0.037 0.000 0.845 38 K CB 2.264 34.784 32.500 0.034 0.000 1.197 38 K HN 0.602 8.852 8.250 -0.000 0.000 0.441 39 V N 1.841 121.794 119.914 0.065 0.000 2.644 39 V HA -0.005 4.112 4.120 -0.005 0.000 0.305 39 V C 1.356 177.488 176.094 0.064 0.000 1.053 39 V CA 2.027 64.375 62.300 0.081 0.000 1.186 39 V CB 0.100 31.963 31.823 0.067 0.000 0.895 39 V HN 1.171 9.361 8.190 -0.000 0.000 0.490 40 G N 3.597 112.440 108.800 0.072 0.000 2.232 40 G HA2 -0.180 3.777 3.960 -0.005 0.000 0.226 40 G HA3 -0.180 3.777 3.960 -0.005 0.000 0.226 40 G C -0.008 174.922 174.900 0.050 0.000 0.996 40 G CA 0.023 45.150 45.100 0.045 0.000 0.626 40 G HN 0.654 8.944 8.290 -0.000 0.000 0.509 41 D N 1.384 121.831 120.400 0.078 0.000 2.372 41 D HA 0.499 5.136 4.640 -0.005 0.000 0.243 41 D C 0.371 176.736 176.300 0.107 0.000 1.121 41 D CA 0.702 54.745 54.000 0.073 0.000 0.898 41 D CB 1.086 41.922 40.800 0.061 0.000 1.202 41 D HN 0.095 8.465 8.370 -0.000 0.000 0.428 42 T N 1.119 115.707 114.554 0.056 0.000 2.795 42 T HA 0.390 4.737 4.350 -0.005 0.000 0.282 42 T C 0.027 174.745 174.700 0.029 0.000 0.980 42 T CA -0.608 61.518 62.100 0.043 0.000 1.012 42 T CB 1.218 70.082 68.868 -0.006 0.000 0.936 42 T HN -0.033 8.207 8.240 -0.000 0.000 0.457 43 V N 3.609 123.547 119.914 0.039 0.000 2.483 43 V HA 0.533 4.650 4.120 -0.005 0.000 0.295 43 V C 0.236 176.208 176.094 -0.204 0.000 1.035 43 V CA -0.669 61.527 62.300 -0.173 0.000 0.896 43 V CB 1.922 33.555 31.823 -0.316 0.000 0.986 43 V HN 0.951 9.141 8.190 -0.000 0.000 0.447 44 T N 4.285 118.694 114.554 -0.242 0.000 2.809 44 T HA 0.393 4.740 4.350 -0.005 0.000 0.284 44 T C -0.687 173.940 174.700 -0.123 0.000 0.992 44 T CA -0.292 61.784 62.100 -0.041 0.000 0.957 44 T CB 0.684 69.600 68.868 0.079 0.000 0.942 44 T HN 0.558 8.798 8.240 -0.000 0.000 0.439 45 W N 3.645 125.004 121.300 0.098 0.000 2.376 45 W HA 0.573 5.231 4.660 -0.002 0.000 0.322 45 W C -0.309 176.256 176.519 0.076 0.000 1.160 45 W CA -0.871 56.544 57.345 0.117 0.000 1.218 45 W CB 0.755 30.315 29.460 0.167 0.000 1.205 45 W HN 0.413 8.593 8.180 -0.000 0.000 0.559 46 I N 3.267 123.993 120.570 0.259 0.000 2.447 46 I HA 0.060 4.227 4.170 -0.005 0.000 0.287 46 I C 0.044 176.262 176.117 0.168 0.000 1.023 46 I CA -0.863 60.521 61.300 0.139 0.000 1.083 46 I CB 1.563 39.598 38.000 0.058 0.000 1.245 46 I HN 0.238 8.448 8.210 -0.000 0.000 0.434 47 N N 5.725 124.516 118.700 0.153 0.000 2.420 47 N HA 0.137 4.874 4.740 -0.005 0.000 0.262 47 N C 0.654 176.228 175.510 0.108 0.000 1.144 47 N CA 0.008 53.157 53.050 0.165 0.000 0.952 47 N CB 0.867 39.461 38.487 0.177 0.000 1.081 47 N HN 0.383 8.763 8.380 -0.000 0.000 0.480 48 R N 1.711 122.273 120.500 0.103 0.000 2.317 48 R HA 0.099 4.436 4.340 -0.005 0.000 0.208 48 R C -0.035 176.303 176.300 0.062 0.000 0.914 48 R CA 0.220 56.361 56.100 0.069 0.000 1.060 48 R CB -0.283 30.053 30.300 0.060 0.000 1.015 48 R HN 0.776 9.046 8.270 -0.000 0.000 0.498 49 E N -1.950 118.299 120.200 0.082 0.000 2.410 49 E HA 0.593 4.940 4.350 -0.005 0.000 0.269 49 E C -0.077 176.539 176.600 0.027 0.000 0.937 49 E CA -0.491 55.945 56.400 0.059 0.000 0.793 49 E CB 1.194 30.942 29.700 0.079 0.000 1.314 49 E HN -0.187 8.173 8.360 -0.000 0.000 0.447 50 A N 1.192 124.010 122.820 -0.003 0.000 1.930 50 A HA -0.069 4.248 4.320 -0.005 0.000 0.217 50 A C 1.273 178.803 177.584 -0.090 0.000 1.175 50 A CA 1.104 53.119 52.037 -0.037 0.000 0.627 50 A CB -0.515 18.466 19.000 -0.031 0.000 0.815 50 A HN 0.645 8.795 8.150 -0.000 0.000 0.443 51 M N 1.118 120.651 119.600 -0.112 0.000 2.284 51 M HA 0.213 4.691 4.480 -0.005 0.000 0.351 51 M C -2.694 173.347 176.300 -0.433 0.000 1.443 51 M CA -2.402 52.753 55.300 -0.240 0.000 1.031 51 M CB 0.020 32.476 32.600 -0.240 0.000 1.893 51 M HN -0.090 8.200 8.290 -0.000 0.000 0.456 52 P HA 0.222 4.642 4.420 -0.000 0.000 0.272 52 P C -1.247 175.676 177.300 -0.629 0.000 1.223 52 P CA 0.198 63.008 63.100 -0.484 0.000 0.784 52 P CB 0.596 31.941 31.700 -0.591 0.000 0.923 53 H N 0.826 119.916 119.070 0.033 0.000 2.977 53 H HA 0.462 5.016 4.556 -0.004 0.000 0.350 53 H C -0.121 175.377 175.328 0.283 0.000 1.238 53 H CA -0.398 55.794 56.048 0.239 0.000 1.124 53 H CB 2.125 31.975 29.762 0.147 0.000 1.866 53 H HN 0.496 8.776 8.280 -0.000 0.000 0.550 54 N N -0.526 118.402 118.700 0.381 0.000 3.316 54 N HA 0.378 5.115 4.740 -0.005 0.000 0.300 54 N C -1.180 174.351 175.510 0.035 0.000 1.567 54 N CA -0.533 52.583 53.050 0.109 0.000 0.821 54 N CB 1.287 39.747 38.487 -0.044 0.000 1.748 54 N HN 0.361 8.741 8.380 -0.000 0.000 0.603 55 V N -3.130 116.663 119.914 -0.201 0.000 2.680 55 V HA 0.678 4.795 4.120 -0.005 0.000 0.309 55 V C -0.942 175.000 176.094 -0.254 0.000 1.052 55 V CA -0.553 61.526 62.300 -0.369 0.000 0.908 55 V CB 1.262 32.485 31.823 -1.000 0.000 1.001 55 V HN 0.986 9.176 8.190 -0.000 0.000 0.431 56 H N 3.728 122.512 119.070 -0.477 0.000 2.934 56 H HA 0.639 5.192 4.556 -0.005 0.000 0.340 56 H C -2.104 172.952 175.328 -0.453 0.000 1.008 56 H CA -0.830 54.964 56.048 -0.423 0.000 1.317 56 H CB 1.591 30.956 29.762 -0.661 0.000 1.670 56 H HN 0.681 8.961 8.280 -0.000 0.000 0.516 57 F N 5.440 125.484 119.950 0.156 0.000 2.411 57 F HA 0.231 4.754 4.527 -0.006 0.000 0.352 57 F C 0.431 176.351 175.800 0.200 0.000 1.123 57 F CA -0.777 57.316 58.000 0.155 0.000 1.044 57 F CB 1.315 40.391 39.000 0.126 0.000 1.135 57 F HN 0.290 8.590 8.300 -0.000 0.000 0.461 58 V N 1.158 121.231 119.914 0.266 0.000 3.319 58 V HA 0.703 4.820 4.120 -0.005 0.000 0.303 58 V C 0.631 176.843 176.094 0.196 0.000 1.094 58 V CA -1.219 61.204 62.300 0.205 0.000 1.106 58 V CB 0.366 32.257 31.823 0.114 0.000 1.099 58 V HN 0.945 9.135 8.190 -0.000 0.000 0.476 59 A N 1.890 124.800 122.820 0.150 0.000 2.565 59 A HA 0.473 4.790 4.320 -0.005 0.000 0.237 59 A C 1.617 179.265 177.584 0.107 0.000 1.053 59 A CA 0.673 52.777 52.037 0.111 0.000 0.755 59 A CB -0.943 18.107 19.000 0.082 0.000 0.980 59 A HN 2.840 10.990 8.150 -0.000 0.000 0.506 60 G N 0.783 109.640 108.800 0.095 0.000 2.225 60 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.254 60 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.254 60 G C 0.888 175.867 174.900 0.131 0.000 0.988 60 G CA 0.701 45.858 45.100 0.094 0.000 0.625 60 G HN 1.213 9.503 8.290 -0.000 0.000 0.527 61 V N 0.508 120.527 119.914 0.176 0.000 2.273 61 V HA 0.173 4.290 4.120 -0.005 0.000 0.242 61 V C 2.500 178.713 176.094 0.198 0.000 1.035 61 V CA 2.104 64.566 62.300 0.269 0.000 1.013 61 V CB -0.240 31.813 31.823 0.384 0.000 0.652 61 V HN 0.362 8.552 8.190 -0.000 0.000 0.452 62 L N -0.943 120.312 121.223 0.054 0.000 2.693 62 L HA 0.544 4.881 4.340 -0.005 0.000 0.235 62 L C 0.768 177.582 176.870 -0.092 0.000 1.127 62 L CA 0.559 55.313 54.840 -0.142 0.000 0.914 62 L CB 0.396 42.249 42.059 -0.342 0.000 1.193 62 L HN 0.488 8.718 8.230 -0.000 0.000 0.502 63 G N -0.851 107.939 108.800 -0.017 0.000 2.441 63 G HA2 0.130 4.087 3.960 -0.005 0.000 0.294 63 G HA3 0.130 4.087 3.960 -0.005 0.000 0.294 63 G C -0.240 174.671 174.900 0.019 0.000 1.393 63 G CA -0.496 44.596 45.100 -0.015 0.000 0.796 63 G HN -0.037 8.253 8.290 -0.000 0.000 0.494 64 E N -0.519 119.688 120.200 0.012 0.000 2.153 64 E HA 0.104 4.451 4.350 -0.005 0.000 0.194 64 E C 1.372 177.989 176.600 0.029 0.000 0.988 64 E CA 1.267 57.679 56.400 0.021 0.000 0.811 64 E CB 0.124 29.831 29.700 0.012 0.000 0.746 64 E HN 0.609 8.969 8.360 -0.000 0.000 0.466 65 A N 0.864 123.699 122.820 0.024 0.000 2.313 65 A HA 0.677 4.994 4.320 -0.005 0.000 0.323 65 A C -0.363 177.251 177.584 0.051 0.000 1.133 65 A CA -0.334 51.722 52.037 0.032 0.000 0.847 65 A CB 1.038 20.046 19.000 0.013 0.000 1.308 65 A HN 0.134 8.284 8.150 -0.000 0.000 0.475 66 A N -0.253 122.610 122.820 0.073 0.000 2.483 66 A HA 0.471 4.788 4.320 -0.005 0.000 0.238 66 A C -0.125 177.495 177.584 0.060 0.000 1.070 66 A CA 0.017 52.125 52.037 0.119 0.000 0.770 66 A CB -0.108 18.988 19.000 0.161 0.000 1.008 66 A HN 1.163 9.313 8.150 -0.000 0.000 0.497 67 L N 2.241 123.528 121.223 0.107 0.000 2.283 67 L HA 0.344 4.681 4.340 -0.005 0.000 0.281 67 L C -0.295 176.572 176.870 -0.005 0.000 1.033 67 L CA -0.261 54.602 54.840 0.038 0.000 0.848 67 L CB 0.529 42.600 42.059 0.021 0.000 1.226 67 L HN 0.680 8.910 8.230 -0.000 0.000 0.429 68 K N 4.061 124.335 120.400 -0.212 0.000 2.292 68 K HA 0.356 4.673 4.320 -0.005 0.000 0.270 68 K C 0.352 176.767 176.600 -0.308 0.000 1.062 68 K CA -0.426 55.583 56.287 -0.463 0.000 0.916 68 K CB 1.473 33.582 32.500 -0.652 0.000 1.166 68 K HN 0.721 8.971 8.250 -0.000 0.000 0.458 69 G N 4.011 112.629 108.800 -0.304 0.000 2.636 69 G HA2 0.137 4.094 3.960 -0.005 0.000 0.246 69 G HA3 0.137 4.094 3.960 -0.005 0.000 0.246 69 G C -2.217 172.407 174.900 -0.460 0.000 1.216 69 G CA -0.846 43.961 45.100 -0.489 0.000 0.854 69 G HN 0.329 8.619 8.290 -0.000 0.000 0.572 70 P HA 0.097 4.517 4.420 -0.000 0.000 0.274 70 P C 0.109 177.310 177.300 -0.166 0.000 1.231 70 P CA -0.450 62.480 63.100 -0.283 0.000 0.790 70 P CB 0.768 32.329 31.700 -0.233 0.000 0.951 71 M N 2.786 122.384 119.600 -0.003 0.000 2.269 71 M HA 0.092 4.569 4.480 -0.005 0.000 0.350 71 M C -0.563 175.757 176.300 0.034 0.000 1.429 71 M CA 0.815 56.196 55.300 0.135 0.000 1.063 71 M CB -0.334 32.372 32.600 0.177 0.000 1.841 71 M HN 0.265 8.555 8.290 -0.000 0.000 0.455 72 M N 5.831 125.461 119.600 0.050 0.000 2.167 72 M HA 0.392 4.869 4.480 -0.005 0.000 0.333 72 M C -0.443 175.858 176.300 0.002 0.000 1.030 72 M CA -0.505 54.814 55.300 0.032 0.000 0.963 72 M CB 1.828 34.476 32.600 0.081 0.000 1.589 72 M HN 0.610 8.900 8.290 -0.000 0.000 0.431 73 K N 1.250 121.641 120.400 -0.014 0.000 2.362 73 K HA 0.373 4.690 4.320 -0.005 0.000 0.245 73 K C -0.138 176.460 176.600 -0.003 0.000 1.040 73 K CA -0.912 55.357 56.287 -0.031 0.000 0.961 73 K CB 0.717 33.197 32.500 -0.033 0.000 1.252 73 K HN 0.470 8.720 8.250 -0.000 0.000 0.503 74 K N 1.841 122.236 120.400 -0.007 0.000 2.484 74 K HA -0.133 4.184 4.320 -0.005 0.000 0.280 74 K C -0.512 176.094 176.600 0.011 0.000 1.013 74 K CA 0.638 56.931 56.287 0.011 0.000 1.029 74 K CB 0.237 32.739 32.500 0.003 0.000 0.902 74 K HN 0.455 8.705 8.250 -0.000 0.000 0.481 75 E N 1.412 121.623 120.200 0.018 0.000 2.586 75 E HA -0.257 4.091 4.350 -0.005 0.000 0.259 75 E C -1.002 175.586 176.600 -0.020 0.000 1.107 75 E CA 1.062 57.465 56.400 0.006 0.000 0.754 75 E CB -1.153 28.553 29.700 0.010 0.000 1.335 75 E HN 0.690 9.050 8.360 -0.000 0.000 0.411 76 Q N -0.766 119.020 119.800 -0.023 0.000 2.266 76 Q HA 0.744 5.082 4.340 -0.005 0.000 0.261 76 Q C -0.195 175.737 176.000 -0.114 0.000 0.985 76 Q CA -0.227 55.532 55.803 -0.073 0.000 0.873 76 Q CB 2.215 30.936 28.738 -0.027 0.000 1.306 76 Q HN 0.220 8.491 8.270 -0.000 0.000 0.447 77 A N 1.655 124.274 122.820 -0.334 0.000 2.423 77 A HA 0.771 5.088 4.320 -0.005 0.000 0.304 77 A C -1.971 175.450 177.584 -0.272 0.000 1.104 77 A CA -0.439 51.341 52.037 -0.428 0.000 0.757 77 A CB 1.398 19.842 19.000 -0.926 0.000 1.313 77 A HN 0.677 8.827 8.150 -0.000 0.000 0.423 78 Y N 0.183 120.458 120.300 -0.042 0.000 2.482 78 Y HA 0.574 5.121 4.550 -0.005 0.000 0.334 78 Y C -0.674 175.467 175.900 0.401 0.000 1.091 78 Y CA -0.447 57.783 58.100 0.217 0.000 1.027 78 Y CB 2.007 40.559 38.460 0.154 0.000 1.306 78 Y HN 0.696 8.976 8.280 -0.000 0.000 0.446 79 S N 5.316 120.902 115.700 -0.189 0.000 2.566 79 S HA 0.834 5.301 4.470 -0.005 0.000 0.298 79 S C -1.480 172.941 174.600 -0.298 0.000 1.083 79 S CA -0.815 57.352 58.200 -0.055 0.000 0.978 79 S CB 1.714 64.937 63.200 0.039 0.000 1.073 79 S HN 0.577 8.887 8.310 -0.000 0.000 0.491 80 L N 1.467 122.653 121.223 -0.062 0.000 2.422 80 L HA 0.546 4.883 4.340 -0.005 0.000 0.264 80 L C -0.711 175.978 176.870 -0.301 0.000 0.984 80 L CA -0.629 54.037 54.840 -0.289 0.000 0.819 80 L CB 2.523 44.333 42.059 -0.415 0.000 1.330 80 L HN 0.540 8.770 8.230 -0.000 0.000 0.410 81 T N 2.042 116.368 114.554 -0.381 0.000 2.756 81 T HA 0.509 4.856 4.350 -0.005 0.000 0.290 81 T C -0.559 173.926 174.700 -0.358 0.000 0.985 81 T CA -0.210 61.748 62.100 -0.238 0.000 0.955 81 T CB 0.261 69.038 68.868 -0.152 0.000 0.930 81 T HN 0.089 8.329 8.240 -0.000 0.000 0.451 82 F N 2.649 122.548 119.950 -0.086 0.000 2.411 82 F HA 0.324 4.849 4.527 -0.003 0.000 0.355 82 F C 1.808 177.570 175.800 -0.065 0.000 1.117 82 F CA -0.673 57.265 58.000 -0.104 0.000 1.139 82 F CB 1.341 40.313 39.000 -0.047 0.000 1.120 82 F HN 0.603 8.903 8.300 -0.000 0.000 0.493 83 T N -1.496 113.080 114.554 0.037 0.000 3.044 83 T HA 0.214 4.562 4.350 -0.005 0.000 0.260 83 T C 0.030 174.767 174.700 0.061 0.000 1.019 83 T CA -0.268 61.849 62.100 0.028 0.000 0.921 83 T CB -0.073 68.775 68.868 -0.032 0.000 1.053 83 T HN 0.597 8.837 8.240 -0.000 0.000 0.533 84 E N 0.723 120.993 120.200 0.117 0.000 2.290 84 E HA 0.619 4.966 4.350 -0.005 0.000 0.274 84 E C -0.922 175.830 176.600 0.252 0.000 0.889 84 E CA -0.955 55.534 56.400 0.148 0.000 0.760 84 E CB 2.011 31.793 29.700 0.136 0.000 1.206 84 E HN 0.324 8.684 8.360 -0.000 0.000 0.419 85 A N 2.661 125.584 122.820 0.172 0.000 2.498 85 A HA 0.622 4.939 4.320 -0.005 0.000 0.239 85 A C 0.580 178.237 177.584 0.122 0.000 1.068 85 A CA 1.025 53.144 52.037 0.136 0.000 0.766 85 A CB 0.218 19.259 19.000 0.068 0.000 1.003 85 A HN 0.834 8.984 8.150 -0.000 0.000 0.497 86 G N -0.076 108.709 108.800 -0.025 0.000 2.343 86 G HA2 0.465 4.422 3.960 -0.005 0.000 0.289 86 G HA3 0.465 4.422 3.960 -0.005 0.000 0.289 86 G C -0.867 173.657 174.900 -0.626 0.000 1.295 86 G CA -0.123 44.787 45.100 -0.317 0.000 0.869 86 G HN 0.950 9.240 8.290 -0.000 0.000 0.522 87 T N 0.684 114.777 114.554 -0.768 0.000 2.812 87 T HA 0.629 4.976 4.350 -0.005 0.000 0.282 87 T C -1.581 172.713 174.700 -0.676 0.000 0.990 87 T CA -0.050 61.696 62.100 -0.590 0.000 0.960 87 T CB 0.944 69.643 68.868 -0.281 0.000 0.948 87 T HN 0.408 8.648 8.240 -0.000 0.000 0.438 88 Y N 1.777 122.150 120.300 0.122 0.000 2.376 88 Y HA 0.395 4.942 4.550 -0.005 0.000 0.326 88 Y C 0.144 176.254 175.900 0.351 0.000 0.970 88 Y CA -1.460 56.820 58.100 0.300 0.000 1.248 88 Y CB 0.675 39.399 38.460 0.440 0.000 1.117 88 Y HN 0.501 8.781 8.280 -0.000 0.000 0.476 89 D N 2.477 123.062 120.400 0.307 0.000 2.313 89 D HA 0.306 4.943 4.640 -0.005 0.000 0.247 89 D C -0.499 175.803 176.300 0.003 0.000 1.094 89 D CA 0.244 54.299 54.000 0.093 0.000 0.925 89 D CB 0.923 41.728 40.800 0.009 0.000 1.188 89 D HN 0.530 8.900 8.370 -0.000 0.000 0.430 90 Y N -2.061 118.033 120.300 -0.343 0.000 2.655 90 Y HA 0.599 5.146 4.550 -0.006 0.000 0.336 90 Y C -0.614 175.096 175.900 -0.316 0.000 1.154 90 Y CA -1.092 56.597 58.100 -0.685 0.000 1.055 90 Y CB 1.355 38.875 38.460 -1.567 0.000 1.295 90 Y HN 0.506 8.786 8.280 -0.000 0.000 0.465 91 H N -0.510 118.437 119.070 -0.205 0.000 2.942 91 H HA 0.557 5.109 4.556 -0.005 0.000 0.316 91 H C -1.435 173.952 175.328 0.099 0.000 1.323 91 H CA -1.263 54.746 56.048 -0.065 0.000 1.144 91 H CB 1.558 31.233 29.762 -0.143 0.000 1.866 91 H HN 1.060 9.340 8.280 -0.000 0.000 0.545 92 C N 2.246 121.668 119.300 0.203 0.000 2.325 92 C HA 0.247 4.704 4.460 -0.005 0.000 0.347 92 C C 1.826 176.834 174.990 0.031 0.000 1.263 92 C CA 0.346 59.436 59.018 0.121 0.000 1.806 92 C CB -0.518 27.334 27.740 0.185 0.000 2.405 92 C HN 0.866 9.096 8.230 -0.000 0.000 0.537 93 T N 4.724 119.179 114.554 -0.165 0.000 2.699 93 T HA -0.169 4.178 4.350 -0.005 0.000 0.268 93 T C 1.200 175.713 174.700 -0.312 0.000 1.036 93 T CA 2.150 64.133 62.100 -0.195 0.000 1.147 93 T CB -0.293 68.285 68.868 -0.483 0.000 0.862 93 T HN 0.810 9.050 8.240 -0.000 0.000 0.446 94 F N 0.419 120.244 119.950 -0.209 0.000 2.259 94 F HA 0.051 4.575 4.527 -0.006 0.000 0.298 94 F C 1.084 176.524 175.800 -0.599 0.000 1.088 94 F CA 0.595 58.299 58.000 -0.493 0.000 1.358 94 F CB -0.229 38.262 39.000 -0.848 0.000 1.040 94 F HN 0.294 8.594 8.300 -0.000 0.000 0.505 95 H N -1.432 117.669 119.070 0.051 0.000 2.448 95 H HA 0.221 4.774 4.556 -0.005 0.000 0.237 95 H C -2.197 172.834 175.328 -0.494 0.000 1.391 95 H CA -1.727 54.120 56.048 -0.335 0.000 1.477 95 H CB 0.463 29.907 29.762 -0.529 0.000 1.520 95 H HN -0.150 8.130 8.280 -0.000 0.000 0.502 96 P HA -0.174 4.246 4.420 -0.000 0.000 0.222 96 P C 1.208 178.448 177.300 -0.100 0.000 1.147 96 P CA 0.827 63.883 63.100 -0.075 0.000 0.790 96 P CB -0.097 31.518 31.700 -0.142 0.000 0.780 97 F N -2.319 117.672 119.950 0.068 0.000 2.408 97 F HA 0.039 4.563 4.527 -0.006 0.000 0.300 97 F C 0.911 176.747 175.800 0.060 0.000 1.090 97 F CA 0.116 58.140 58.000 0.041 0.000 1.427 97 F CB -1.678 37.344 39.000 0.037 0.000 1.070 97 F HN -0.219 8.081 8.300 -0.000 0.000 0.549 98 M N 2.512 121.927 119.600 -0.308 0.000 2.156 98 M HA 0.317 4.795 4.480 -0.005 0.000 0.345 98 M C -0.381 176.001 176.300 0.138 0.000 1.398 98 M CA 0.689 55.923 55.300 -0.110 0.000 1.148 98 M CB 0.643 33.046 32.600 -0.328 0.000 1.663 98 M HN 0.111 8.401 8.290 -0.000 0.000 0.464 99 R N 1.554 122.157 120.500 0.173 0.000 2.795 99 R HA 0.884 5.221 4.340 -0.005 0.000 0.275 99 R C -0.348 175.879 176.300 -0.121 0.000 0.981 99 R CA -0.961 55.147 56.100 0.014 0.000 0.917 99 R CB 2.411 32.682 30.300 -0.049 0.000 1.202 99 R HN 0.818 9.088 8.270 -0.000 0.000 0.469 100 G N 0.562 108.902 108.800 -0.767 0.000 2.687 100 G HA2 0.582 4.539 3.960 -0.005 0.000 0.291 100 G HA3 0.582 4.539 3.960 -0.005 0.000 0.291 100 G C -1.740 172.637 174.900 -0.872 0.000 1.420 100 G CA -0.791 43.786 45.100 -0.872 0.000 0.796 100 G HN 0.529 8.819 8.290 -0.000 0.000 0.485 101 K N -1.405 118.826 120.400 -0.282 0.000 2.532 101 K HA 0.715 5.032 4.320 -0.005 0.000 0.265 101 K C -1.802 174.927 176.600 0.215 0.000 0.948 101 K CA -0.898 55.399 56.287 0.016 0.000 0.842 101 K CB 2.422 34.901 32.500 -0.036 0.000 1.392 101 K HN 0.355 8.605 8.250 -0.000 0.000 0.436 102 V N 1.982 122.048 119.914 0.253 0.000 2.357 102 V HA 0.265 4.382 4.120 -0.005 0.000 0.284 102 V C -0.602 175.418 176.094 -0.123 0.000 1.018 102 V CA -0.886 61.423 62.300 0.015 0.000 0.841 102 V CB 1.489 33.197 31.823 -0.191 0.000 0.991 102 V HN 0.580 8.770 8.190 -0.000 0.000 0.437 103 V N 6.036 125.787 119.914 -0.273 0.000 2.334 103 V HA 0.302 4.419 4.120 -0.005 0.000 0.267 103 V C 0.067 176.006 176.094 -0.258 0.000 1.040 103 V CA -0.474 61.609 62.300 -0.361 0.000 0.866 103 V CB 1.463 32.857 31.823 -0.716 0.000 1.019 103 V HN 0.620 8.810 8.190 -0.000 0.000 0.468 104 V N 5.984 125.813 119.914 -0.141 0.000 2.334 104 V HA 0.358 4.475 4.120 -0.005 0.000 0.267 104 V C 0.413 176.504 176.094 -0.004 0.000 1.040 104 V CA -0.639 61.643 62.300 -0.030 0.000 0.866 104 V CB 0.829 32.731 31.823 0.131 0.000 1.019 104 V HN 0.855 9.045 8.190 -0.000 0.000 0.468 105 E N 0.000 120.204 120.200 0.006 0.000 2.725 105 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 105 E CA 0.000 56.414 56.400 0.023 0.000 0.976 105 E CB 0.000 29.724 29.700 0.041 0.000 0.812 105 E HN 0.000 8.360 8.360 -0.000 0.000 0.440