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 1fu0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKKEFHIVA ETGIHARPAT LLVQTASKFN SDINLEYKGK SVNLKXIMGV DATA SEQUENCE MSLGVGQGSD VTITVDGADE AEGMAAIVET LQKEGLA 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 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.294 176.300 -0.009 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 E N 3.046 123.240 120.200 -0.010 0.000 2.256 2 E HA 0.621 4.976 4.350 0.008 0.000 0.267 2 E C -1.640 174.958 176.600 -0.004 0.000 0.892 2 E CA -0.961 55.431 56.400 -0.013 0.000 0.775 2 E CB 3.301 32.989 29.700 -0.020 0.000 1.207 2 E HN 0.499 8.859 8.360 -0.000 0.000 0.420 3 K N 2.049 122.442 120.400 -0.012 0.000 2.502 3 K HA 0.500 4.825 4.320 0.008 0.000 0.257 3 K C -1.714 174.855 176.600 -0.052 0.000 0.938 3 K CA -0.758 55.523 56.287 -0.010 0.000 0.819 3 K CB 1.777 34.271 32.500 -0.011 0.000 1.333 3 K HN 0.259 8.509 8.250 -0.000 0.000 0.434 4 K N 1.942 122.298 120.400 -0.074 0.000 2.550 4 K HA 0.216 4.541 4.320 0.008 0.000 0.252 4 K C -1.895 174.479 176.600 -0.377 0.000 0.943 4 K CA -0.477 55.636 56.287 -0.290 0.000 0.806 4 K CB 1.907 34.145 32.500 -0.436 0.000 1.289 4 K HN 0.596 8.846 8.250 -0.000 0.000 0.435 5 E N 4.054 124.010 120.200 -0.407 0.000 2.156 5 E HA 0.400 4.755 4.350 0.008 0.000 0.279 5 E C -1.091 175.277 176.600 -0.387 0.000 0.965 5 E CA -0.562 55.700 56.400 -0.229 0.000 0.789 5 E CB 0.562 30.203 29.700 -0.098 0.000 1.098 5 E HN 0.421 8.781 8.360 -0.000 0.000 0.397 6 F N 1.439 121.415 119.950 0.045 0.000 2.579 6 F HA 0.322 4.852 4.527 0.005 0.000 0.324 6 F C -0.134 175.718 175.800 0.088 0.000 1.058 6 F CA -0.993 57.039 58.000 0.054 0.000 0.944 6 F CB 1.432 40.444 39.000 0.021 0.000 1.245 6 F HN 0.493 8.793 8.300 -0.000 0.000 0.477 7 H N 2.063 121.259 119.070 0.210 0.000 2.587 7 H HA 0.470 5.031 4.556 0.008 0.000 0.325 7 H C -0.899 174.490 175.328 0.101 0.000 1.012 7 H CA -0.711 55.411 56.048 0.123 0.000 1.213 7 H CB 0.610 30.420 29.762 0.080 0.000 1.431 7 H HN 0.328 8.608 8.280 -0.000 0.000 0.492 8 I N 7.366 127.741 120.570 -0.326 0.000 2.517 8 I HA -0.059 4.116 4.170 0.008 0.000 0.285 8 I C 1.389 177.379 176.117 -0.210 0.000 1.106 8 I CA 0.128 61.297 61.300 -0.217 0.000 1.402 8 I CB 0.646 38.517 38.000 -0.215 0.000 1.399 8 I HN 0.686 8.896 8.210 -0.000 0.000 0.535 9 V N 3.428 123.316 119.914 -0.043 0.000 3.635 9 V HA 0.422 4.547 4.120 0.008 0.000 0.266 9 V C 1.053 177.149 176.094 0.005 0.000 1.316 9 V CA -0.082 62.232 62.300 0.025 0.000 1.060 9 V CB -0.123 31.753 31.823 0.089 0.000 0.820 9 V HN 0.653 8.843 8.190 -0.000 0.000 0.447 10 A N 1.065 123.874 122.820 -0.018 0.000 2.531 10 A HA 0.160 4.485 4.320 0.008 0.000 0.236 10 A C 1.412 178.992 177.584 -0.006 0.000 1.062 10 A CA 0.700 52.730 52.037 -0.013 0.000 0.760 10 A CB 0.146 19.131 19.000 -0.025 0.000 0.995 10 A HN 0.591 8.741 8.150 -0.000 0.000 0.501 11 E N 1.084 121.285 120.200 0.002 0.000 2.085 11 E HA -0.216 4.139 4.350 0.008 0.000 0.194 11 E C 1.650 178.255 176.600 0.008 0.000 0.994 11 E CA 1.963 58.366 56.400 0.005 0.000 0.801 11 E CB -0.063 29.639 29.700 0.004 0.000 0.743 11 E HN 0.899 9.259 8.360 -0.000 0.000 0.453 12 T N -2.420 112.144 114.554 0.017 0.000 3.129 12 T HA 0.317 4.671 4.350 0.008 0.000 0.251 12 T C 1.092 175.871 174.700 0.132 0.000 1.117 12 T CA 0.450 62.577 62.100 0.046 0.000 1.034 12 T CB 0.147 69.044 68.868 0.048 0.000 0.968 12 T HN 0.433 8.673 8.240 -0.000 0.000 0.526 13 G N 2.199 111.031 108.800 0.052 0.000 2.552 13 G HA2 -0.233 3.732 3.960 0.008 0.000 0.265 13 G HA3 -0.233 3.732 3.960 0.008 0.000 0.265 13 G C -0.211 174.655 174.900 -0.055 0.000 1.234 13 G CA -0.176 44.927 45.100 0.004 0.000 0.944 13 G HN 0.653 8.943 8.290 -0.000 0.000 0.568 14 I N 2.282 122.717 120.570 -0.224 0.000 2.224 14 I HA 0.464 4.639 4.170 0.008 0.000 0.293 14 I C 0.355 176.129 176.117 -0.571 0.000 1.155 14 I CA -0.065 61.044 61.300 -0.319 0.000 1.297 14 I CB -0.241 37.560 38.000 -0.332 0.000 1.487 14 I HN 0.477 8.687 8.210 -0.000 0.000 0.564 15 H N 2.675 121.703 119.070 -0.071 0.000 2.960 15 H HA 0.758 5.320 4.556 0.009 0.000 0.323 15 H C 0.427 175.729 175.328 -0.044 0.000 1.326 15 H CA 0.115 56.131 56.048 -0.054 0.000 1.124 15 H CB 1.255 30.988 29.762 -0.049 0.000 1.853 15 H HN 0.500 8.780 8.280 -0.000 0.000 0.536 16 A N 0.351 123.240 122.820 0.115 0.000 5.700 16 A HA -0.348 3.977 4.320 0.008 0.000 0.288 16 A C 1.775 179.367 177.584 0.014 0.000 2.009 16 A CA 1.718 53.784 52.037 0.047 0.000 0.716 16 A CB -1.365 17.657 19.000 0.037 0.000 1.208 16 A HN 0.890 9.040 8.150 -0.000 0.000 0.371 17 R N 0.423 120.925 120.500 0.004 0.000 2.073 17 R HA -0.071 4.274 4.340 0.008 0.000 0.234 17 R C -0.646 175.643 176.300 -0.018 0.000 1.134 17 R CA 1.995 58.091 56.100 -0.007 0.000 0.952 17 R CB -1.162 29.134 30.300 -0.007 0.000 0.850 17 R HN 0.586 8.856 8.270 -0.000 0.000 0.433 18 P HA -0.138 4.282 4.420 -0.000 0.000 0.216 18 P C 0.715 177.982 177.300 -0.055 0.000 1.153 18 P CA 2.019 65.096 63.100 -0.039 0.000 0.858 18 P CB -0.034 31.642 31.700 -0.041 0.000 0.789 19 A N -1.000 121.784 122.820 -0.059 0.000 1.877 19 A HA -0.177 4.148 4.320 0.008 0.000 0.216 19 A C 2.244 179.794 177.584 -0.056 0.000 1.186 19 A CA 2.442 54.430 52.037 -0.080 0.000 0.620 19 A CB -1.873 17.067 19.000 -0.100 0.000 0.822 19 A HN 0.146 8.296 8.150 -0.000 0.000 0.443 20 T N 0.552 115.084 114.554 -0.037 0.000 2.720 20 T HA -0.109 4.245 4.350 0.008 0.000 0.268 20 T C 1.785 176.467 174.700 -0.030 0.000 1.037 20 T CA 1.293 63.376 62.100 -0.029 0.000 1.144 20 T CB -0.256 68.600 68.868 -0.019 0.000 0.864 20 T HN 0.204 8.444 8.240 -0.000 0.000 0.444 21 L N 0.529 121.734 121.223 -0.031 0.000 2.056 21 L HA 0.044 4.388 4.340 0.008 0.000 0.207 21 L C 2.381 179.233 176.870 -0.031 0.000 1.078 21 L CA 1.397 56.220 54.840 -0.029 0.000 0.749 21 L CB -1.089 40.954 42.059 -0.027 0.000 0.901 21 L HN 0.333 8.563 8.230 -0.000 0.000 0.433 22 L N -0.859 120.338 121.223 -0.043 0.000 2.046 22 L HA -0.212 4.132 4.340 0.008 0.000 0.208 22 L C 2.518 179.372 176.870 -0.027 0.000 1.077 22 L CA 1.034 55.846 54.840 -0.047 0.000 0.747 22 L CB -0.053 41.957 42.059 -0.082 0.000 0.896 22 L HN 0.042 8.272 8.230 -0.000 0.000 0.432 23 V N -0.245 119.649 119.914 -0.033 0.000 2.343 23 V HA -0.327 3.798 4.120 0.008 0.000 0.247 23 V C 2.412 178.495 176.094 -0.020 0.000 1.051 23 V CA 1.827 64.114 62.300 -0.023 0.000 1.036 23 V CB -0.585 31.221 31.823 -0.028 0.000 0.654 23 V HN 0.543 8.733 8.190 -0.000 0.000 0.451 24 Q N -0.498 119.285 119.800 -0.027 0.000 2.124 24 Q HA -0.174 4.171 4.340 0.008 0.000 0.202 24 Q C 2.367 178.336 176.000 -0.053 0.000 0.977 24 Q CA 2.015 57.794 55.803 -0.040 0.000 0.850 24 Q CB -0.372 28.343 28.738 -0.039 0.000 0.901 24 Q HN 0.630 8.900 8.270 -0.000 0.000 0.429 25 T N 0.902 115.443 114.554 -0.021 0.000 2.708 25 T HA -0.161 4.194 4.350 0.008 0.000 0.266 25 T C 1.940 176.678 174.700 0.063 0.000 1.037 25 T CA 1.261 63.370 62.100 0.014 0.000 1.146 25 T CB -0.339 68.575 68.868 0.076 0.000 0.865 25 T HN 0.407 8.647 8.240 -0.000 0.000 0.435 26 A N 1.478 124.360 122.820 0.103 0.000 1.908 26 A HA -0.124 4.201 4.320 0.008 0.000 0.218 26 A C 2.551 180.193 177.584 0.095 0.000 1.181 26 A CA 2.018 54.162 52.037 0.179 0.000 0.627 26 A CB -0.923 18.133 19.000 0.094 0.000 0.818 26 A HN 0.454 8.604 8.150 -0.000 0.000 0.445 27 S N -0.189 115.500 115.700 -0.018 0.000 2.469 27 S HA -0.126 4.349 4.470 0.008 0.000 0.238 27 S C 1.627 176.126 174.600 -0.169 0.000 0.998 27 S CA 1.466 59.628 58.200 -0.063 0.000 0.957 27 S CB -0.205 62.960 63.200 -0.058 0.000 0.764 27 S HN 0.660 8.970 8.310 -0.000 0.000 0.514 28 K N 0.116 120.289 120.400 -0.377 0.000 2.439 28 K HA 0.074 4.399 4.320 0.008 0.000 0.197 28 K C -0.391 175.762 176.600 -0.745 0.000 1.041 28 K CA 0.485 56.401 56.287 -0.618 0.000 0.970 28 K CB 0.026 31.998 32.500 -0.880 0.000 0.773 28 K HN 0.281 8.531 8.250 -0.000 0.000 0.479 29 F N 0.119 120.067 119.950 -0.003 0.000 2.470 29 F HA 0.210 4.739 4.527 0.003 0.000 0.329 29 F C 1.455 177.256 175.800 0.001 0.000 1.072 29 F CA -1.350 56.650 58.000 0.000 0.000 0.989 29 F CB 0.553 39.554 39.000 0.002 0.000 1.193 29 F HN -0.164 8.136 8.300 -0.000 0.000 0.481 30 N N 0.066 118.885 118.700 0.197 0.000 2.354 30 N HA -0.082 4.663 4.740 0.008 0.000 0.179 30 N C 0.250 175.819 175.510 0.098 0.000 1.021 30 N CA 0.324 53.438 53.050 0.106 0.000 0.887 30 N CB 0.246 38.782 38.487 0.081 0.000 0.974 30 N HN 0.524 8.904 8.380 -0.000 0.000 0.437 31 S N 1.095 116.867 115.700 0.119 0.000 2.580 31 S HA 0.020 4.495 4.470 0.008 0.000 0.266 31 S C -0.440 174.202 174.600 0.071 0.000 1.354 31 S CA -0.144 58.100 58.200 0.073 0.000 1.008 31 S CB 0.593 63.821 63.200 0.046 0.000 0.898 31 S HN 0.189 8.499 8.310 -0.000 0.000 0.555 32 D N 1.275 121.704 120.400 0.047 0.000 2.308 32 D HA 0.397 5.042 4.640 0.008 0.000 0.251 32 D C -0.352 175.974 176.300 0.043 0.000 1.127 32 D CA 0.163 54.189 54.000 0.042 0.000 0.876 32 D CB 0.542 41.360 40.800 0.030 0.000 1.176 32 D HN 0.275 8.645 8.370 -0.000 0.000 0.446 33 I N 2.544 123.144 120.570 0.049 0.000 2.447 33 I HA 0.242 4.417 4.170 0.008 0.000 0.287 33 I C -0.028 176.114 176.117 0.041 0.000 1.023 33 I CA -0.718 60.611 61.300 0.049 0.000 1.083 33 I CB 1.429 39.469 38.000 0.068 0.000 1.245 33 I HN 0.030 8.240 8.210 -0.000 0.000 0.434 34 N N 5.587 124.311 118.700 0.040 0.000 2.292 34 N HA 0.605 5.350 4.740 0.008 0.000 0.303 34 N C -1.526 174.012 175.510 0.047 0.000 1.140 34 N CA -0.707 52.366 53.050 0.038 0.000 0.788 34 N CB 3.273 41.782 38.487 0.036 0.000 1.361 34 N HN 0.280 8.660 8.380 -0.000 0.000 0.489 35 L N 0.910 122.159 121.223 0.043 0.000 2.356 35 L HA 0.434 4.779 4.340 0.008 0.000 0.277 35 L C -0.429 176.483 176.870 0.070 0.000 0.996 35 L CA -0.334 54.537 54.840 0.052 0.000 0.822 35 L CB 1.458 43.529 42.059 0.020 0.000 1.256 35 L HN 0.570 8.800 8.230 -0.000 0.000 0.413 36 E N 3.739 123.996 120.200 0.095 0.000 2.187 36 E HA 0.405 4.760 4.350 0.008 0.000 0.268 36 E C -2.155 174.555 176.600 0.183 0.000 0.896 36 E CA -0.703 55.763 56.400 0.109 0.000 0.766 36 E CB 1.538 31.283 29.700 0.076 0.000 1.142 36 E HN 0.590 8.950 8.360 -0.000 0.000 0.408 37 Y N 3.682 123.991 120.300 0.015 0.000 2.396 37 Y HA 0.251 4.805 4.550 0.008 0.000 0.332 37 Y C -0.807 175.101 175.900 0.014 0.000 1.034 37 Y CA -1.132 56.976 58.100 0.014 0.000 1.057 37 Y CB 1.162 39.624 38.460 0.003 0.000 1.220 37 Y HN 0.698 8.978 8.280 -0.000 0.000 0.440 38 K N 4.745 124.872 120.400 -0.454 0.000 3.071 38 K HA -0.216 4.109 4.320 0.008 0.000 0.262 38 K C 0.816 177.298 176.600 -0.196 0.000 0.977 38 K CA 1.125 57.155 56.287 -0.428 0.000 0.721 38 K CB -1.623 30.455 32.500 -0.703 0.000 1.293 38 K HN 1.517 9.767 8.250 -0.000 0.000 0.475 39 G N 0.309 109.052 108.800 -0.096 0.000 2.153 39 G HA2 -0.365 3.600 3.960 0.008 0.000 0.252 39 G HA3 -0.365 3.600 3.960 0.008 0.000 0.252 39 G C -0.138 174.746 174.900 -0.025 0.000 0.994 39 G CA 0.846 45.918 45.100 -0.047 0.000 0.698 39 G HN 0.398 8.688 8.290 -0.000 0.000 0.521 40 K N 0.306 120.698 120.400 -0.013 0.000 2.413 40 K HA 0.585 4.910 4.320 0.008 0.000 0.257 40 K C -0.693 175.934 176.600 0.046 0.000 0.946 40 K CA -0.340 55.957 56.287 0.017 0.000 0.823 40 K CB 1.385 33.898 32.500 0.023 0.000 1.109 40 K HN 0.117 8.367 8.250 -0.000 0.000 0.427 41 S N 3.532 119.254 115.700 0.037 0.000 2.437 41 S HA 0.530 5.004 4.470 0.008 0.000 0.305 41 S C -0.692 173.930 174.600 0.037 0.000 1.109 41 S CA -0.663 57.562 58.200 0.042 0.000 1.099 41 S CB 0.781 64.001 63.200 0.033 0.000 1.004 41 S HN 0.431 8.741 8.310 -0.000 0.000 0.475 42 V N 3.049 122.986 119.914 0.038 0.000 3.046 42 V HA 0.623 4.748 4.120 0.008 0.000 0.316 42 V C -0.073 176.035 176.094 0.024 0.000 1.104 42 V CA -1.298 61.019 62.300 0.028 0.000 1.006 42 V CB 1.646 33.484 31.823 0.025 0.000 1.058 42 V HN 0.931 9.121 8.190 -0.000 0.000 0.440 43 N N 1.102 119.813 118.700 0.019 0.000 2.420 43 N HA 0.141 4.886 4.740 0.008 0.000 0.262 43 N C 0.639 176.157 175.510 0.014 0.000 1.144 43 N CA -0.649 52.412 53.050 0.019 0.000 0.952 43 N CB 1.071 39.568 38.487 0.016 0.000 1.081 43 N HN 0.811 9.191 8.380 -0.000 0.000 0.480 44 L N 4.248 125.481 121.223 0.017 0.000 2.362 44 L HA 0.010 4.354 4.340 0.008 0.000 0.219 44 L C 0.507 177.382 176.870 0.007 0.000 1.134 44 L CA 1.408 56.252 54.840 0.008 0.000 0.807 44 L CB -0.432 41.635 42.059 0.013 0.000 0.927 44 L HN 0.546 8.776 8.230 -0.000 0.000 0.447 48 M N 0.686 120.284 119.600 -0.003 0.000 2.086 48 M HA -0.022 4.463 4.480 0.008 0.000 0.261 48 M C 1.899 178.202 176.300 0.005 0.000 1.067 48 M CA 2.597 57.899 55.300 0.004 0.000 1.116 48 M CB -0.585 32.019 32.600 0.006 0.000 1.348 48 M HN 0.410 8.700 8.290 -0.000 0.000 0.407 49 G N -0.425 108.377 108.800 0.003 0.000 2.421 49 G HA2 -0.171 3.794 3.960 0.008 0.000 0.216 49 G HA3 -0.171 3.794 3.960 0.008 0.000 0.216 49 G C 1.330 176.228 174.900 -0.003 0.000 1.171 49 G CA 1.048 46.152 45.100 0.006 0.000 0.775 49 G HN 0.404 8.694 8.290 -0.000 0.000 0.543 50 V N 1.313 121.214 119.914 -0.022 0.000 2.295 50 V HA -0.165 3.960 4.120 0.008 0.000 0.246 50 V C 2.957 179.001 176.094 -0.085 0.000 1.049 50 V CA 1.768 64.034 62.300 -0.057 0.000 1.024 50 V CB -0.364 31.416 31.823 -0.071 0.000 0.648 50 V HN 0.259 8.449 8.190 -0.000 0.000 0.447 51 M N -0.171 119.398 119.600 -0.051 0.000 2.213 51 M HA -0.107 4.378 4.480 0.008 0.000 0.263 51 M C 2.215 178.536 176.300 0.035 0.000 1.062 51 M CA 1.535 56.824 55.300 -0.018 0.000 1.105 51 M CB -1.409 31.208 32.600 0.029 0.000 1.385 51 M HN 0.348 8.638 8.290 -0.000 0.000 0.417 52 S N 0.459 116.176 115.700 0.028 0.000 2.496 52 S HA 0.026 4.501 4.470 0.008 0.000 0.224 52 S C 1.751 176.389 174.600 0.064 0.000 0.996 52 S CA 0.132 58.363 58.200 0.051 0.000 0.927 52 S CB -0.102 63.121 63.200 0.039 0.000 0.774 52 S HN 0.270 8.580 8.310 -0.000 0.000 0.524 53 L N 2.052 123.299 121.223 0.040 0.000 2.131 53 L HA 0.098 4.443 4.340 0.008 0.000 0.210 53 L C 1.462 178.403 176.870 0.119 0.000 1.092 53 L CA 1.472 56.361 54.840 0.082 0.000 0.759 53 L CB -1.158 40.922 42.059 0.034 0.000 0.903 53 L HN 0.452 8.682 8.230 -0.000 0.000 0.435 54 G N -0.583 108.255 108.800 0.062 0.000 2.256 54 G HA2 -0.207 3.758 3.960 0.008 0.000 0.272 54 G HA3 -0.207 3.758 3.960 0.008 0.000 0.272 54 G C 0.054 174.924 174.900 -0.050 0.000 1.076 54 G CA 0.177 45.359 45.100 0.135 0.000 0.882 54 G HN 0.222 8.512 8.290 -0.000 0.000 0.497 55 V N 0.674 120.384 119.914 -0.340 0.000 2.405 55 V HA 0.638 4.763 4.120 0.008 0.000 0.264 55 V C 1.268 177.224 176.094 -0.229 0.000 1.048 55 V CA 0.499 62.429 62.300 -0.617 0.000 0.966 55 V CB 0.923 32.350 31.823 -0.661 0.000 1.015 55 V HN 0.769 8.959 8.190 -0.000 0.000 0.477 56 G N 3.310 112.023 108.800 -0.145 0.000 2.820 56 G HA2 0.462 4.426 3.960 0.008 0.000 0.291 56 G HA3 0.462 4.426 3.960 0.008 0.000 0.291 56 G C -0.533 174.325 174.900 -0.070 0.000 1.323 56 G CA -0.692 44.396 45.100 -0.020 0.000 1.055 56 G HN 0.620 8.910 8.290 -0.000 0.000 0.520 57 Q N -0.776 119.004 119.800 -0.034 0.000 2.315 57 Q HA 0.357 4.702 4.340 0.008 0.000 0.289 57 Q C 1.292 177.259 176.000 -0.056 0.000 1.044 57 Q CA 1.419 57.192 55.803 -0.050 0.000 0.920 57 Q CB 0.230 28.964 28.738 -0.007 0.000 1.214 57 Q HN 1.452 9.722 8.270 -0.000 0.000 0.392 58 G N 2.428 111.137 108.800 -0.151 0.000 2.195 58 G HA2 -0.247 3.718 3.960 0.008 0.000 0.246 58 G HA3 -0.247 3.718 3.960 0.008 0.000 0.246 58 G C -0.014 174.763 174.900 -0.206 0.000 0.984 58 G CA 0.163 45.202 45.100 -0.101 0.000 0.633 58 G HN 0.636 8.926 8.290 -0.000 0.000 0.525 59 S N 0.621 116.185 115.700 -0.227 0.000 2.576 59 S HA 0.465 4.940 4.470 0.008 0.000 0.276 59 S C -0.110 174.435 174.600 -0.092 0.000 1.339 59 S CA 0.394 58.557 58.200 -0.061 0.000 1.039 59 S CB 1.582 64.711 63.200 -0.118 0.000 0.902 59 S HN 0.582 8.892 8.310 -0.000 0.000 0.516 60 D N 1.327 121.812 120.400 0.142 0.000 2.303 60 D HA 0.474 5.118 4.640 0.008 0.000 0.236 60 D C -0.481 175.944 176.300 0.209 0.000 1.068 60 D CA -0.678 53.433 54.000 0.185 0.000 0.830 60 D CB 0.889 41.811 40.800 0.202 0.000 1.109 60 D HN 0.295 8.665 8.370 -0.000 0.000 0.496 61 V N 0.731 120.755 119.914 0.183 0.000 3.040 61 V HA 0.828 4.953 4.120 0.008 0.000 0.312 61 V C -0.385 175.831 176.094 0.203 0.000 1.115 61 V CA -0.703 61.714 62.300 0.194 0.000 0.998 61 V CB 1.880 33.780 31.823 0.129 0.000 1.042 61 V HN 0.538 8.728 8.190 -0.000 0.000 0.433 62 T N 3.856 118.512 114.554 0.171 0.000 2.824 62 T HA 0.719 5.073 4.350 0.008 0.000 0.282 62 T C -0.510 174.289 174.700 0.165 0.000 0.993 62 T CA -0.138 62.050 62.100 0.146 0.000 0.967 62 T CB 1.219 70.134 68.868 0.078 0.000 0.960 62 T HN 0.678 8.918 8.240 -0.000 0.000 0.441 63 I N 2.500 123.201 120.570 0.218 0.000 2.433 63 I HA 0.418 4.593 4.170 0.008 0.000 0.292 63 I C 0.017 176.207 176.117 0.122 0.000 1.001 63 I CA -0.624 60.788 61.300 0.186 0.000 1.119 63 I CB 2.030 40.191 38.000 0.268 0.000 1.289 63 I HN 0.494 8.704 8.210 -0.000 0.000 0.438 64 T N 5.469 120.069 114.554 0.077 0.000 2.807 64 T HA 0.560 4.915 4.350 0.008 0.000 0.279 64 T C -0.473 174.249 174.700 0.037 0.000 0.993 64 T CA -0.487 61.641 62.100 0.047 0.000 0.970 64 T CB 1.970 70.860 68.868 0.035 0.000 0.950 64 T HN 0.183 8.423 8.240 -0.000 0.000 0.441 65 V N 2.953 122.879 119.914 0.021 0.000 2.487 65 V HA 0.632 4.757 4.120 0.008 0.000 0.298 65 V C -0.879 175.215 176.094 0.001 0.000 1.028 65 V CA -0.773 61.531 62.300 0.006 0.000 0.860 65 V CB 1.923 33.732 31.823 -0.024 0.000 0.991 65 V HN 0.886 9.076 8.190 -0.000 0.000 0.427 66 D N 2.629 123.034 120.400 0.008 0.000 2.602 66 D HA 0.719 5.364 4.640 0.008 0.000 0.245 66 D C -0.128 176.180 176.300 0.013 0.000 1.325 66 D CA 0.620 54.625 54.000 0.008 0.000 0.952 66 D CB 1.647 42.454 40.800 0.012 0.000 1.317 66 D HN 0.979 9.349 8.370 -0.000 0.000 0.577 67 G N 1.143 109.948 108.800 0.008 0.000 2.341 67 G HA2 0.455 4.420 3.960 0.008 0.000 0.293 67 G HA3 0.455 4.420 3.960 0.008 0.000 0.293 67 G C 0.516 175.422 174.900 0.011 0.000 1.298 67 G CA 0.029 45.139 45.100 0.015 0.000 0.868 67 G HN 0.542 8.832 8.290 -0.000 0.000 0.540 68 A N -0.239 122.592 122.820 0.019 0.000 1.892 68 A HA 0.005 4.330 4.320 0.008 0.000 0.218 68 A C 1.726 179.318 177.584 0.013 0.000 1.188 68 A CA 2.797 54.844 52.037 0.017 0.000 0.631 68 A CB -0.589 18.426 19.000 0.024 0.000 0.822 68 A HN 1.246 9.396 8.150 -0.000 0.000 0.447 69 D N -0.156 120.259 120.400 0.024 0.000 2.395 69 D HA 0.009 4.654 4.640 0.008 0.000 0.226 69 D C 1.149 177.410 176.300 -0.065 0.000 1.146 69 D CA 0.524 54.530 54.000 0.009 0.000 0.830 69 D CB -0.699 40.151 40.800 0.082 0.000 0.958 69 D HN 0.768 9.138 8.370 -0.000 0.000 0.501 70 E N 0.721 120.889 120.200 -0.054 0.000 2.097 70 E HA -0.311 4.044 4.350 0.008 0.000 0.196 70 E C 1.857 178.383 176.600 -0.124 0.000 1.000 70 E CA 1.442 57.791 56.400 -0.086 0.000 0.804 70 E CB -0.394 29.280 29.700 -0.043 0.000 0.740 70 E HN 0.251 8.611 8.360 -0.000 0.000 0.454 71 A N 1.486 124.251 122.820 -0.091 0.000 1.902 71 A HA -0.250 4.075 4.320 0.008 0.000 0.217 71 A C 2.176 179.679 177.584 -0.134 0.000 1.181 71 A CA 1.669 53.654 52.037 -0.087 0.000 0.623 71 A CB -0.587 18.382 19.000 -0.051 0.000 0.818 71 A HN 0.461 8.611 8.150 -0.000 0.000 0.443 72 E N -0.600 119.500 120.200 -0.167 0.000 2.072 72 E HA -0.099 4.256 4.350 0.008 0.000 0.191 72 E C 2.103 178.384 176.600 -0.532 0.000 0.985 72 E CA 0.935 57.204 56.400 -0.218 0.000 0.801 72 E CB -0.392 29.242 29.700 -0.110 0.000 0.750 72 E HN 0.512 8.872 8.360 -0.000 0.000 0.452 73 G N 1.140 109.452 108.800 -0.814 0.000 2.418 73 G HA2 -0.304 3.661 3.960 0.008 0.000 0.217 73 G HA3 -0.304 3.661 3.960 0.008 0.000 0.217 73 G C 1.478 176.064 174.900 -0.524 0.000 1.158 73 G CA 1.107 45.469 45.100 -1.230 0.000 0.771 73 G HN 0.253 8.543 8.290 -0.000 0.000 0.545 74 M N 1.650 121.088 119.600 -0.270 0.000 2.117 74 M HA 0.196 4.680 4.480 0.008 0.000 0.262 74 M C 2.665 178.925 176.300 -0.066 0.000 1.065 74 M CA 1.573 56.812 55.300 -0.102 0.000 1.114 74 M CB -0.584 31.987 32.600 -0.049 0.000 1.361 74 M HN 0.223 8.513 8.290 -0.000 0.000 0.408 75 A N -0.235 122.527 122.820 -0.097 0.000 1.883 75 A HA -0.002 4.323 4.320 0.008 0.000 0.217 75 A C 2.381 179.949 177.584 -0.028 0.000 1.186 75 A CA 2.265 54.275 52.037 -0.045 0.000 0.624 75 A CB -1.491 17.481 19.000 -0.047 0.000 0.822 75 A HN 0.653 8.803 8.150 -0.000 0.000 0.444 76 A N -0.221 122.560 122.820 -0.064 0.000 1.930 76 A HA -0.021 4.304 4.320 0.008 0.000 0.217 76 A C 2.017 179.621 177.584 0.034 0.000 1.175 76 A CA 1.503 53.560 52.037 0.034 0.000 0.627 76 A CB -0.461 18.646 19.000 0.178 0.000 0.815 76 A HN 0.408 8.558 8.150 -0.000 0.000 0.443 77 I N 0.076 120.642 120.570 -0.007 0.000 2.163 77 I HA -0.191 3.984 4.170 0.008 0.000 0.243 77 I C 2.529 178.613 176.117 -0.054 0.000 1.085 77 I CA 1.271 62.557 61.300 -0.023 0.000 1.347 77 I CB -1.369 36.614 38.000 -0.028 0.000 1.044 77 I HN 0.146 8.356 8.210 -0.000 0.000 0.408 78 V N 1.087 121.012 119.914 0.018 0.000 2.343 78 V HA -0.272 3.853 4.120 0.008 0.000 0.247 78 V C 2.615 178.722 176.094 0.022 0.000 1.051 78 V CA 2.055 64.395 62.300 0.065 0.000 1.036 78 V CB -0.756 31.155 31.823 0.147 0.000 0.654 78 V HN 0.508 8.698 8.190 -0.000 0.000 0.451 79 E N 0.253 120.465 120.200 0.020 0.000 2.051 79 E HA -0.242 4.112 4.350 0.008 0.000 0.192 79 E C 2.184 178.784 176.600 -0.000 0.000 0.991 79 E CA 2.076 58.486 56.400 0.017 0.000 0.799 79 E CB -0.230 29.485 29.700 0.025 0.000 0.748 79 E HN 0.597 8.957 8.360 -0.000 0.000 0.449 80 T N 1.905 116.454 114.554 -0.009 0.000 2.746 80 T HA -0.121 4.234 4.350 0.008 0.000 0.267 80 T C 1.993 176.659 174.700 -0.058 0.000 1.039 80 T CA 1.323 63.409 62.100 -0.025 0.000 1.142 80 T CB -0.232 68.625 68.868 -0.019 0.000 0.866 80 T HN 0.163 8.403 8.240 -0.000 0.000 0.444 81 L N 0.704 121.865 121.223 -0.103 0.000 2.079 81 L HA -0.175 4.170 4.340 0.008 0.000 0.210 81 L C 2.884 179.712 176.870 -0.069 0.000 1.081 81 L CA 1.475 56.227 54.840 -0.145 0.000 0.752 81 L CB -0.503 41.381 42.059 -0.292 0.000 0.896 81 L HN 0.339 8.569 8.230 -0.000 0.000 0.433 82 Q N 0.946 120.728 119.800 -0.030 0.000 2.049 82 Q HA -0.224 4.121 4.340 0.008 0.000 0.198 82 Q C 2.207 178.204 176.000 -0.005 0.000 0.971 82 Q CA 1.717 57.519 55.803 -0.001 0.000 0.833 82 Q CB 0.058 28.807 28.738 0.019 0.000 0.896 82 Q HN 0.517 8.787 8.270 -0.000 0.000 0.434 83 K N -0.648 119.747 120.400 -0.008 0.000 2.283 83 K HA -0.095 4.230 4.320 0.008 0.000 0.202 83 K C 0.964 177.557 176.600 -0.012 0.000 1.048 83 K CA 1.206 57.490 56.287 -0.006 0.000 0.948 83 K CB 0.180 32.678 32.500 -0.002 0.000 0.742 83 K HN 0.086 8.336 8.250 -0.000 0.000 0.458 84 E N 0.589 120.776 120.200 -0.023 0.000 2.465 84 E HA 0.062 4.417 4.350 0.008 0.000 0.191 84 E C 0.688 177.273 176.600 -0.025 0.000 1.053 84 E CA 0.560 56.944 56.400 -0.026 0.000 0.869 84 E CB 0.576 30.252 29.700 -0.039 0.000 0.977 84 E HN 0.593 8.953 8.360 -0.000 0.000 0.483 85 G N 1.800 110.589 108.800 -0.019 0.000 2.249 85 G HA2 -0.309 3.656 3.960 0.008 0.000 0.273 85 G HA3 -0.309 3.656 3.960 0.008 0.000 0.273 85 G C 0.870 175.758 174.900 -0.019 0.000 1.036 85 G CA 0.694 45.787 45.100 -0.011 0.000 0.824 85 G HN 0.360 8.650 8.290 -0.000 0.000 0.504 86 L N -1.163 120.035 121.223 -0.041 0.000 2.162 86 L HA 0.468 4.813 4.340 0.008 0.000 0.205 86 L C 1.849 178.692 176.870 -0.046 0.000 1.086 86 L CA 1.441 56.243 54.840 -0.064 0.000 0.778 86 L CB -0.228 41.763 42.059 -0.113 0.000 0.928 86 L HN 0.586 8.816 8.230 -0.000 0.000 0.446 87 A N 0.000 122.808 122.820 -0.020 0.000 2.254 87 A HA 0.000 4.325 4.320 0.008 0.000 0.244 87 A CA 0.000 52.072 52.037 0.058 0.000 0.836 87 A CB 0.000 19.061 19.000 0.101 0.000 0.831 87 A HN 0.000 8.150 8.150 -0.000 0.000 0.486