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 2wdi_1_X DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EGL 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 3 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 3 T C 0.000 174.640 174.700 -0.100 0.000 1.109 3 T CA 0.000 62.066 62.100 -0.057 0.000 1.349 3 T CB 0.000 68.834 68.868 -0.056 0.000 0.612 4 A N 0.192 122.929 122.820 -0.138 0.000 1.372 4 A HA -0.190 4.130 4.320 -0.000 0.000 0.212 4 A C 0.913 178.325 177.584 -0.287 0.000 0.540 4 A CA 1.137 53.010 52.037 -0.274 0.000 1.116 4 A CB -2.377 16.354 19.000 -0.448 0.000 1.461 4 A HN 1.338 9.488 8.150 -0.000 0.000 0.720 5 Y N 1.329 121.628 120.300 -0.002 0.000 2.461 5 Y HA 0.173 4.723 4.550 -0.000 0.000 0.277 5 Y C 1.502 177.406 175.900 0.007 0.000 1.182 5 Y CA 0.406 58.514 58.100 0.013 0.000 1.276 5 Y CB 0.354 38.821 38.460 0.012 0.000 1.087 5 Y HN 0.460 8.740 8.280 -0.000 0.000 0.519 6 D N -0.860 119.583 120.400 0.071 0.000 2.354 6 D HA -0.029 4.611 4.640 -0.000 0.000 0.209 6 D C 1.985 178.284 176.300 -0.001 0.000 1.015 6 D CA 0.578 54.588 54.000 0.016 0.000 0.867 6 D CB 0.515 41.281 40.800 -0.056 0.000 0.933 6 D HN 0.213 8.583 8.370 -0.000 0.000 0.520 7 V N 1.084 121.008 119.914 0.017 0.000 2.407 7 V HA -0.058 4.062 4.120 -0.000 0.000 0.245 7 V C 1.432 177.571 176.094 0.074 0.000 1.041 7 V CA 0.859 63.186 62.300 0.046 0.000 1.040 7 V CB 0.092 31.920 31.823 0.008 0.000 0.671 7 V HN 0.095 8.285 8.190 -0.000 0.000 0.455 8 I N 1.107 121.708 120.570 0.051 0.000 2.276 8 I HA 0.145 4.315 4.170 -0.000 0.000 0.290 8 I C 0.961 177.168 176.117 0.149 0.000 1.109 8 I CA -0.122 61.201 61.300 0.038 0.000 1.229 8 I CB 0.720 38.621 38.000 -0.165 0.000 1.452 8 I HN 0.199 8.409 8.210 -0.000 0.000 0.497 9 L N 4.756 126.099 121.223 0.201 0.000 1.921 9 L HA -0.057 4.283 4.340 -0.000 0.000 0.219 9 L C 1.305 178.331 176.870 0.259 0.000 1.081 9 L CA 1.373 56.342 54.840 0.215 0.000 0.771 9 L CB -0.482 41.710 42.059 0.223 0.000 0.888 9 L HN 0.672 8.902 8.230 -0.000 0.000 0.433 10 A N -1.601 121.435 122.820 0.360 0.000 2.548 10 A HA 0.826 5.146 4.320 -0.000 0.000 0.282 10 A C -2.582 175.276 177.584 0.456 0.000 1.288 10 A CA -0.941 51.324 52.037 0.379 0.000 0.748 10 A CB 1.096 20.316 19.000 0.366 0.000 1.339 10 A HN 0.089 8.239 8.150 -0.000 0.000 0.475 11 P HA 0.479 4.899 4.420 -0.000 0.000 0.294 11 P C 0.952 178.225 177.300 -0.045 0.000 1.297 11 P CA 0.490 63.702 63.100 0.187 0.000 1.025 11 P CB 1.510 33.349 31.700 0.230 0.000 1.457 12 V N -0.825 118.930 119.914 -0.265 0.000 2.313 12 V HA -0.343 3.777 4.120 -0.000 0.000 0.243 12 V C 1.337 177.259 176.094 -0.287 0.000 0.999 12 V CA 1.966 64.041 62.300 -0.374 0.000 1.083 12 V CB -2.599 29.051 31.823 -0.288 0.000 0.738 12 V HN 0.600 8.790 8.190 -0.000 0.000 0.510 13 L N 1.008 122.125 121.223 -0.177 0.000 3.573 13 L HA -0.100 4.240 4.340 -0.000 0.000 0.578 13 L C -0.040 176.660 176.870 -0.283 0.000 1.299 13 L CA 0.466 55.257 54.840 -0.081 0.000 0.914 13 L CB -2.144 40.002 42.059 0.146 0.000 1.563 13 L HN 1.326 9.556 8.230 -0.000 0.000 0.860 14 S N -3.071 112.140 115.700 -0.815 0.000 2.565 14 S HA 0.442 4.912 4.470 -0.000 0.000 0.274 14 S C 0.368 174.492 174.600 -0.793 0.000 1.144 14 S CA -0.397 57.474 58.200 -0.548 0.000 0.849 14 S CB 2.086 65.081 63.200 -0.342 0.000 1.103 14 S HN 0.218 8.528 8.310 -0.000 0.000 0.455 15 E N 1.917 121.913 120.200 -0.339 0.000 2.082 15 E HA -0.269 4.081 4.350 -0.000 0.000 0.215 15 E C 1.720 178.151 176.600 -0.282 0.000 1.048 15 E CA 2.557 58.848 56.400 -0.182 0.000 0.869 15 E CB -0.266 29.384 29.700 -0.084 0.000 0.773 15 E HN 0.709 9.069 8.360 -0.000 0.000 0.466 16 K N -0.618 119.608 120.400 -0.290 0.000 2.009 16 K HA -0.208 4.112 4.320 -0.000 0.000 0.210 16 K C 2.073 178.427 176.600 -0.409 0.000 1.049 16 K CA 1.519 57.638 56.287 -0.280 0.000 0.929 16 K CB -0.435 31.929 32.500 -0.227 0.000 0.714 16 K HN 0.206 8.456 8.250 -0.000 0.000 0.440 17 A N 0.811 123.294 122.820 -0.562 0.000 1.894 17 A HA -0.257 4.063 4.320 -0.000 0.000 0.220 17 A C 2.069 179.116 177.584 -0.895 0.000 1.237 17 A CA 2.232 53.852 52.037 -0.696 0.000 0.660 17 A CB -1.365 17.140 19.000 -0.824 0.000 0.835 17 A HN 0.505 8.655 8.150 -0.000 0.000 0.461 18 Y N -0.387 119.428 120.300 -0.809 0.000 2.181 18 Y HA -0.024 4.526 4.550 -0.000 0.000 0.288 18 Y C 2.946 178.377 175.900 -0.781 0.000 1.146 18 Y CA 0.237 57.644 58.100 -1.155 0.000 1.164 18 Y CB -1.396 36.770 38.460 -0.489 0.000 0.982 18 Y HN 0.330 8.610 8.280 -0.000 0.000 0.515 19 A N 0.380 123.020 122.820 -0.299 0.000 2.084 19 A HA -0.157 4.163 4.320 -0.000 0.000 0.221 19 A C 2.535 179.996 177.584 -0.206 0.000 1.161 19 A CA 1.801 53.725 52.037 -0.188 0.000 0.653 19 A CB -1.386 17.524 19.000 -0.149 0.000 0.802 19 A HN 0.499 8.649 8.150 -0.000 0.000 0.457 20 G N -2.266 106.339 108.800 -0.326 0.000 2.712 20 G HA2 0.060 4.020 3.960 -0.000 0.000 0.212 20 G HA3 0.060 4.020 3.960 -0.000 0.000 0.212 20 G C 1.217 176.015 174.900 -0.169 0.000 1.142 20 G CA 0.288 45.245 45.100 -0.238 0.000 0.789 20 G HN 0.563 8.853 8.290 -0.000 0.000 0.535 21 F N 1.373 121.154 119.950 -0.282 0.000 2.333 21 F HA -0.075 4.452 4.527 -0.000 0.000 0.300 21 F C 2.953 178.607 175.800 -0.243 0.000 1.083 21 F CA 0.012 57.769 58.000 -0.406 0.000 1.395 21 F CB 0.147 39.006 39.000 -0.236 0.000 1.056 21 F HN 0.268 8.568 8.300 -0.000 0.000 0.529 22 A N 0.440 123.280 122.820 0.034 0.000 1.829 22 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 22 A C 1.096 178.683 177.584 0.005 0.000 1.207 22 A CA 1.190 53.238 52.037 0.019 0.000 0.622 22 A CB -0.739 18.261 19.000 -0.001 0.000 0.846 22 A HN 0.232 8.382 8.150 -0.000 0.000 0.447 23 E N -1.193 118.998 120.200 -0.015 0.000 2.421 23 E HA 0.414 4.764 4.350 -0.000 0.000 0.253 23 E C 1.043 177.644 176.600 0.001 0.000 1.277 23 E CA 0.453 56.852 56.400 -0.000 0.000 0.968 23 E CB -0.038 29.657 29.700 -0.007 0.000 1.040 23 E HN 0.312 8.672 8.360 -0.000 0.000 0.512 24 G N 0.395 109.229 108.800 0.057 0.000 3.375 24 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.247 24 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.247 24 G C -0.394 174.596 174.900 0.150 0.000 1.343 24 G CA -0.072 45.120 45.100 0.153 0.000 1.368 24 G HN 0.081 8.371 8.290 -0.000 0.000 0.549 25 K N 1.049 121.430 120.400 -0.031 0.000 2.299 25 K HA 0.340 4.660 4.320 -0.000 0.000 0.268 25 K C -1.323 175.197 176.600 -0.133 0.000 1.075 25 K CA -0.404 55.865 56.287 -0.029 0.000 0.936 25 K CB 0.942 33.403 32.500 -0.064 0.000 1.228 25 K HN 0.234 8.484 8.250 -0.000 0.000 0.454 26 Y N 0.695 121.045 120.300 0.083 0.000 2.364 26 Y HA 0.206 4.756 4.550 -0.000 0.000 0.340 26 Y C 0.726 176.477 175.900 -0.248 0.000 0.975 26 Y CA -0.957 57.147 58.100 0.007 0.000 1.089 26 Y CB 1.959 40.403 38.460 -0.026 0.000 1.192 26 Y HN 0.439 8.719 8.280 -0.000 0.000 0.454 27 T N 0.531 114.889 114.554 -0.328 0.000 2.824 27 T HA 0.797 5.147 4.350 -0.000 0.000 0.280 27 T C -1.009 173.290 174.700 -0.670 0.000 0.995 27 T CA -0.599 61.272 62.100 -0.381 0.000 1.009 27 T CB 0.478 69.135 68.868 -0.351 0.000 0.955 27 T HN 0.282 8.522 8.240 -0.000 0.000 0.452 28 F N 0.692 120.557 119.950 -0.141 0.000 2.563 28 F HA 0.518 5.045 4.527 -0.000 0.000 0.316 28 F C -0.460 175.282 175.800 -0.096 0.000 1.076 28 F CA -1.545 56.389 58.000 -0.110 0.000 0.921 28 F CB 1.599 40.578 39.000 -0.036 0.000 1.209 28 F HN 0.631 8.931 8.300 -0.000 0.000 0.462 29 W N 3.876 125.302 121.300 0.210 0.000 2.485 29 W HA 0.519 5.179 4.660 -0.000 0.000 0.315 29 W C -0.160 176.443 176.519 0.140 0.000 1.304 29 W CA -0.661 56.758 57.345 0.123 0.000 1.345 29 W CB 0.793 30.313 29.460 0.099 0.000 1.368 29 W HN 0.357 8.537 8.180 -0.000 0.000 0.497 30 V N 0.950 121.078 119.914 0.357 0.000 3.096 30 V HA 0.422 4.542 4.120 -0.000 0.000 0.319 30 V C -0.172 176.047 176.094 0.208 0.000 1.103 30 V CA -1.280 61.157 62.300 0.229 0.000 1.016 30 V CB 1.266 33.173 31.823 0.140 0.000 1.090 30 V HN 0.440 8.630 8.190 -0.000 0.000 0.449 31 H N 4.023 123.137 119.070 0.074 0.000 3.046 31 H HA 0.278 4.834 4.556 -0.000 0.000 0.303 31 H C -1.566 173.778 175.328 0.028 0.000 1.002 31 H CA -1.113 54.964 56.048 0.048 0.000 1.460 31 H CB 1.159 30.942 29.762 0.035 0.000 1.493 31 H HN 0.526 8.806 8.280 -0.000 0.000 0.559 32 P HA -0.230 4.190 4.420 -0.000 0.000 0.218 32 P C 0.475 177.610 177.300 -0.275 0.000 1.146 32 P CA 1.395 64.326 63.100 -0.280 0.000 0.820 32 P CB 0.420 32.006 31.700 -0.191 0.000 0.778 33 K N -0.895 119.200 120.400 -0.509 0.000 2.404 33 K HA 0.259 4.579 4.320 -0.000 0.000 0.194 33 K C 1.361 177.940 176.600 -0.035 0.000 1.023 33 K CA -0.131 56.028 56.287 -0.212 0.000 1.094 33 K CB -0.092 32.301 32.500 -0.179 0.000 0.841 33 K HN 0.103 8.353 8.250 -0.000 0.000 0.523 34 A N 1.260 124.072 122.820 -0.013 0.000 2.407 34 A HA 0.186 4.506 4.320 -0.000 0.000 0.257 34 A C 0.284 177.886 177.584 0.029 0.000 1.131 34 A CA 0.469 52.544 52.037 0.064 0.000 0.803 34 A CB 0.141 19.184 19.000 0.071 0.000 1.083 34 A HN 0.176 8.326 8.150 -0.000 0.000 0.512 35 T N -0.153 114.418 114.554 0.029 0.000 2.916 35 T HA 0.360 4.710 4.350 -0.000 0.000 0.292 35 T C 0.930 175.639 174.700 0.014 0.000 1.055 35 T CA -0.834 61.279 62.100 0.022 0.000 1.009 35 T CB 1.709 70.590 68.868 0.021 0.000 1.118 35 T HN 0.580 8.820 8.240 -0.000 0.000 0.497 36 K N 0.829 121.237 120.400 0.014 0.000 2.103 36 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 36 K C 2.013 178.615 176.600 0.005 0.000 1.048 36 K CA 1.565 57.859 56.287 0.011 0.000 0.930 36 K CB -0.373 32.135 32.500 0.014 0.000 0.716 36 K HN 0.511 8.761 8.250 -0.000 0.000 0.444 37 T N 0.862 115.419 114.554 0.005 0.000 2.896 37 T HA -0.080 4.270 4.350 -0.000 0.000 0.263 37 T C 1.803 176.498 174.700 -0.008 0.000 1.050 37 T CA 0.837 62.937 62.100 -0.001 0.000 1.140 37 T CB 0.072 68.940 68.868 0.001 0.000 0.877 37 T HN 0.350 8.590 8.240 -0.000 0.000 0.457 38 E N 0.496 120.694 120.200 -0.002 0.000 2.110 38 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 38 E C 1.933 178.520 176.600 -0.021 0.000 0.988 38 E CA 0.736 57.132 56.400 -0.007 0.000 0.804 38 E CB -0.000 29.707 29.700 0.012 0.000 0.745 38 E HN 0.253 8.613 8.360 -0.000 0.000 0.458 39 I N 1.802 122.362 120.570 -0.017 0.000 2.045 39 I HA -0.336 3.834 4.170 -0.000 0.000 0.233 39 I C 2.560 178.639 176.117 -0.065 0.000 1.048 39 I CA 1.678 62.955 61.300 -0.039 0.000 1.313 39 I CB -1.417 36.571 38.000 -0.021 0.000 1.043 39 I HN 0.222 8.432 8.210 -0.000 0.000 0.393 40 K N 1.351 121.725 120.400 -0.043 0.000 2.066 40 K HA -0.297 4.023 4.320 -0.000 0.000 0.221 40 K C 1.761 178.329 176.600 -0.052 0.000 1.056 40 K CA 2.653 58.914 56.287 -0.042 0.000 0.950 40 K CB -0.410 32.079 32.500 -0.019 0.000 0.726 40 K HN 0.454 8.704 8.250 -0.000 0.000 0.456 41 N N 0.136 118.810 118.700 -0.044 0.000 2.000 41 N HA -0.227 4.513 4.740 -0.000 0.000 0.198 41 N C 2.022 177.494 175.510 -0.063 0.000 1.057 41 N CA 1.331 54.353 53.050 -0.046 0.000 0.858 41 N CB -0.398 38.062 38.487 -0.045 0.000 1.057 41 N HN 0.407 8.787 8.380 -0.000 0.000 0.423 42 A N 1.207 123.979 122.820 -0.081 0.000 1.940 42 A HA -0.195 4.125 4.320 -0.000 0.000 0.221 42 A C 2.489 180.026 177.584 -0.078 0.000 1.190 42 A CA 1.710 53.689 52.037 -0.096 0.000 0.647 42 A CB -1.097 17.846 19.000 -0.094 0.000 0.821 42 A HN 0.164 8.314 8.150 -0.000 0.000 0.457 43 V N -0.083 119.739 119.914 -0.154 0.000 2.220 43 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 43 V C 2.427 178.485 176.094 -0.061 0.000 1.049 43 V CA 2.435 64.579 62.300 -0.260 0.000 1.003 43 V CB -1.040 30.606 31.823 -0.294 0.000 0.634 43 V HN 0.686 8.876 8.190 -0.000 0.000 0.444 44 E N 0.621 120.800 120.200 -0.035 0.000 2.013 44 E HA -0.243 4.107 4.350 -0.000 0.000 0.202 44 E C 1.830 178.466 176.600 0.061 0.000 1.018 44 E CA 1.963 58.373 56.400 0.017 0.000 0.834 44 E CB -0.625 29.074 29.700 -0.001 0.000 0.770 44 E HN 0.736 9.096 8.360 -0.000 0.000 0.459 45 T N -1.968 112.603 114.554 0.028 0.000 3.920 45 T HA 0.258 4.608 4.350 -0.000 0.000 0.254 45 T C 0.494 175.261 174.700 0.113 0.000 1.059 45 T CA 0.438 62.556 62.100 0.030 0.000 0.960 45 T CB -0.034 68.807 68.868 -0.045 0.000 1.120 45 T HN 0.287 8.527 8.240 -0.000 0.000 0.629 46 A N -0.043 122.912 122.820 0.225 0.000 1.626 46 A HA 0.442 4.762 4.320 -0.000 0.000 0.201 46 A C 0.855 178.542 177.584 0.172 0.000 1.920 46 A CA -0.323 51.934 52.037 0.366 0.000 1.499 46 A CB -0.124 19.241 19.000 0.609 0.000 1.498 46 A HN 0.444 8.594 8.150 -0.000 0.000 0.333 47 F N 1.445 121.386 119.950 -0.015 0.000 2.653 47 F HA 0.365 4.892 4.527 -0.000 0.000 0.304 47 F C 0.306 176.079 175.800 -0.045 0.000 1.092 47 F CA -0.285 57.686 58.000 -0.048 0.000 1.279 47 F CB -0.025 38.919 39.000 -0.093 0.000 1.044 47 F HN 0.087 8.387 8.300 -0.000 0.000 0.564 48 K N 1.258 121.740 120.400 0.136 0.000 4.444 48 K HA -0.114 4.206 4.320 -0.000 0.000 0.281 48 K C -0.709 175.924 176.600 0.054 0.000 0.817 48 K CA 0.464 56.792 56.287 0.069 0.000 0.793 48 K CB -1.390 31.130 32.500 0.033 0.000 1.784 48 K HN 0.217 8.467 8.250 -0.000 0.000 0.424 49 V N -2.530 117.417 119.914 0.054 0.000 3.182 49 V HA 0.499 4.619 4.120 -0.000 0.000 0.308 49 V C -0.485 175.621 176.094 0.021 0.000 1.240 49 V CA -1.261 61.058 62.300 0.031 0.000 1.063 49 V CB 2.206 34.042 31.823 0.021 0.000 1.076 49 V HN 0.285 8.475 8.190 -0.000 0.000 0.446 50 K N 1.015 121.427 120.400 0.021 0.000 2.265 50 K HA 0.716 5.036 4.320 -0.000 0.000 0.267 50 K C -1.291 175.323 176.600 0.023 0.000 0.994 50 K CA -0.467 55.831 56.287 0.019 0.000 0.860 50 K CB 1.665 34.178 32.500 0.021 0.000 1.099 50 K HN 0.671 8.921 8.250 -0.000 0.000 0.448 51 V N 4.688 124.612 119.914 0.016 0.000 2.481 51 V HA 0.179 4.299 4.120 -0.000 0.000 0.286 51 V C 0.746 176.855 176.094 0.024 0.000 1.042 51 V CA -0.608 61.707 62.300 0.024 0.000 0.928 51 V CB 1.483 33.312 31.823 0.010 0.000 0.986 51 V HN 0.726 8.916 8.190 -0.000 0.000 0.462 52 V N 1.958 121.892 119.914 0.033 0.000 3.612 52 V HA 0.328 4.448 4.120 -0.000 0.000 0.268 52 V C 0.341 176.450 176.094 0.025 0.000 1.365 52 V CA 0.271 62.587 62.300 0.027 0.000 1.044 52 V CB -0.086 31.755 31.823 0.029 0.000 0.820 52 V HN 0.890 9.080 8.190 -0.000 0.000 0.444 53 K N 0.741 121.160 120.400 0.031 0.000 2.542 53 K HA 0.676 4.996 4.320 -0.000 0.000 0.259 53 K C -2.291 174.328 176.600 0.032 0.000 0.932 53 K CA -0.388 55.915 56.287 0.027 0.000 0.820 53 K CB 3.190 35.705 32.500 0.026 0.000 1.345 53 K HN -0.081 8.169 8.250 -0.000 0.000 0.432 54 V N 2.999 122.928 119.914 0.025 0.000 2.623 54 V HA 0.400 4.520 4.120 -0.000 0.000 0.304 54 V C -0.961 175.146 176.094 0.021 0.000 1.054 54 V CA -0.889 61.428 62.300 0.028 0.000 0.882 54 V CB 1.830 33.666 31.823 0.021 0.000 1.002 54 V HN 0.863 9.053 8.190 -0.000 0.000 0.424 55 N N 1.982 120.693 118.700 0.019 0.000 2.314 55 N HA 0.809 5.549 4.740 -0.000 0.000 0.304 55 N C -0.665 174.849 175.510 0.007 0.000 1.073 55 N CA -0.594 52.462 53.050 0.010 0.000 0.822 55 N CB 2.787 41.275 38.487 0.001 0.000 1.280 55 N HN 0.810 9.190 8.380 -0.000 0.000 0.489 56 T N -0.858 113.701 114.554 0.008 0.000 2.887 56 T HA 0.757 5.107 4.350 -0.000 0.000 0.292 56 T C -1.219 173.488 174.700 0.011 0.000 1.087 56 T CA -0.814 61.285 62.100 -0.001 0.000 1.009 56 T CB 1.581 70.445 68.868 -0.007 0.000 1.203 56 T HN 0.342 8.582 8.240 -0.000 0.000 0.518 57 L N -1.143 120.077 121.223 -0.004 0.000 2.830 57 L HA 0.427 4.767 4.340 -0.000 0.000 0.259 57 L C -1.138 175.749 176.870 0.029 0.000 0.926 57 L CA -0.750 54.121 54.840 0.051 0.000 0.993 57 L CB 0.123 42.208 42.059 0.044 0.000 1.589 57 L HN 0.949 9.179 8.230 -0.000 0.000 0.460 58 H N 1.603 120.705 119.070 0.053 0.000 2.679 58 H HA 0.595 5.151 4.556 -0.000 0.000 0.369 58 H C -0.587 174.795 175.328 0.090 0.000 1.178 58 H CA -0.082 56.007 56.048 0.068 0.000 1.419 58 H CB 2.594 32.377 29.762 0.036 0.000 1.458 58 H HN 0.483 8.763 8.280 -0.000 0.000 0.605 59 V N 3.543 123.579 119.914 0.202 0.000 2.398 59 V HA 0.115 4.235 4.120 -0.000 0.000 0.282 59 V C 0.331 176.490 176.094 0.109 0.000 1.014 59 V CA -0.640 61.765 62.300 0.174 0.000 0.838 59 V CB 1.281 33.272 31.823 0.279 0.000 1.018 59 V HN 0.633 8.823 8.190 -0.000 0.000 0.432 60 R N 3.201 123.753 120.500 0.088 0.000 2.458 60 R HA 0.270 4.610 4.340 -0.000 0.000 0.303 60 R C 0.834 177.151 176.300 0.029 0.000 1.013 60 R CA 0.278 56.409 56.100 0.051 0.000 1.026 60 R CB 0.495 30.819 30.300 0.040 0.000 0.948 60 R HN 0.886 9.156 8.270 -0.000 0.000 0.417 61 G N 4.588 113.392 108.800 0.007 0.000 2.334 61 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.261 61 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.261 61 G C -0.445 174.453 174.900 -0.003 0.000 1.257 61 G CA -0.453 44.638 45.100 -0.014 0.000 0.935 61 G HN 0.596 8.886 8.290 -0.000 0.000 0.480 62 K N 1.562 121.962 120.400 -0.001 0.000 2.485 62 K HA 0.055 4.375 4.320 -0.000 0.000 0.277 62 K C 0.635 177.236 176.600 0.002 0.000 0.990 62 K CA 0.328 56.617 56.287 0.005 0.000 0.994 62 K CB 0.686 33.191 32.500 0.007 0.000 0.906 62 K HN 0.701 8.951 8.250 -0.000 0.000 0.488 63 K N 2.558 122.961 120.400 0.005 0.000 2.234 63 K HA 0.268 4.588 4.320 -0.000 0.000 0.282 63 K C -0.530 176.075 176.600 0.008 0.000 1.039 63 K CA -0.515 55.776 56.287 0.006 0.000 0.928 63 K CB 1.319 33.823 32.500 0.007 0.000 1.039 63 K HN 0.302 8.552 8.250 -0.000 0.000 0.470 64 K N 1.495 121.901 120.400 0.010 0.000 2.331 64 K HA 0.478 4.798 4.320 -0.000 0.000 0.238 64 K C -1.106 175.507 176.600 0.022 0.000 1.058 64 K CA -1.324 54.972 56.287 0.014 0.000 0.871 64 K CB 2.005 34.512 32.500 0.012 0.000 1.292 64 K HN 0.666 8.916 8.250 -0.000 0.000 0.470 65 R N 1.232 121.748 120.500 0.026 0.000 2.561 65 R HA 0.323 4.663 4.340 -0.000 0.000 0.266 65 R C -2.077 174.252 176.300 0.048 0.000 1.091 65 R CA -0.584 55.539 56.100 0.040 0.000 0.927 65 R CB 1.061 31.378 30.300 0.029 0.000 1.240 65 R HN 0.586 8.856 8.270 -0.000 0.000 0.449 66 L N 5.925 127.195 121.223 0.078 0.000 2.324 66 L HA 0.531 4.871 4.340 -0.000 0.000 0.274 66 L C 0.429 177.378 176.870 0.132 0.000 1.012 66 L CA 0.704 55.595 54.840 0.085 0.000 0.859 66 L CB 0.953 43.056 42.059 0.074 0.000 1.224 66 L HN 1.071 9.301 8.230 -0.000 0.000 0.429 67 G N 4.714 113.564 108.800 0.083 0.000 2.531 67 G HA2 -0.434 3.526 3.960 -0.000 0.000 0.274 67 G HA3 -0.434 3.526 3.960 -0.000 0.000 0.274 67 G C 0.457 175.361 174.900 0.007 0.000 1.159 67 G CA 0.622 45.764 45.100 0.070 0.000 0.969 67 G HN 0.968 9.258 8.290 -0.000 0.000 0.554 68 R N -0.305 120.139 120.500 -0.093 0.000 2.240 68 R HA 0.300 4.640 4.340 -0.000 0.000 0.203 68 R C 0.837 176.933 176.300 -0.340 0.000 1.011 68 R CA 1.116 57.056 56.100 -0.267 0.000 1.007 68 R CB -0.364 29.692 30.300 -0.407 0.000 0.911 68 R HN 0.518 8.788 8.270 -0.000 0.000 0.468 69 Y N 1.301 121.601 120.300 -0.001 0.000 2.436 69 Y HA 0.291 4.841 4.550 -0.000 0.000 0.343 69 Y C 0.112 176.011 175.900 -0.002 0.000 1.008 69 Y CA -0.889 57.211 58.100 -0.001 0.000 1.241 69 Y CB 0.637 39.096 38.460 -0.001 0.000 1.153 69 Y HN 0.005 8.285 8.280 -0.000 0.000 0.521 70 L N 3.385 124.666 121.223 0.097 0.000 2.322 70 L HA 0.904 5.244 4.340 -0.000 0.000 0.279 70 L C 0.245 177.151 176.870 0.061 0.000 1.036 70 L CA -0.104 54.771 54.840 0.058 0.000 0.807 70 L CB 1.314 43.385 42.059 0.020 0.000 1.226 70 L HN 0.825 9.055 8.230 -0.000 0.000 0.433 71 G N 2.817 111.643 108.800 0.044 0.000 2.682 71 G HA2 0.539 4.499 3.960 -0.000 0.000 0.303 71 G HA3 0.539 4.499 3.960 -0.000 0.000 0.303 71 G C -1.985 172.926 174.900 0.018 0.000 1.341 71 G CA -0.582 44.537 45.100 0.032 0.000 0.784 71 G HN 0.397 8.687 8.290 -0.000 0.000 0.497 72 K N -0.381 120.025 120.400 0.011 0.000 2.400 72 K HA 0.696 5.016 4.320 -0.000 0.000 0.246 72 K C -0.389 176.208 176.600 -0.006 0.000 0.995 72 K CA -0.707 55.582 56.287 0.003 0.000 0.840 72 K CB 2.081 34.582 32.500 0.002 0.000 1.293 72 K HN 0.416 8.666 8.250 -0.000 0.000 0.445 73 R N 1.693 122.185 120.500 -0.014 0.000 2.474 73 R HA 0.411 4.751 4.340 -0.000 0.000 0.295 73 R C -2.189 174.087 176.300 -0.039 0.000 0.980 73 R CA -2.004 54.079 56.100 -0.029 0.000 0.934 73 R CB 0.882 31.159 30.300 -0.037 0.000 1.101 73 R HN 0.496 8.766 8.270 -0.000 0.000 0.469 74 P HA -0.108 4.312 4.420 -0.000 0.000 0.264 74 P C -1.013 176.244 177.300 -0.071 0.000 1.179 74 P CA 0.352 63.418 63.100 -0.056 0.000 0.763 74 P CB 0.508 32.166 31.700 -0.070 0.000 0.806 75 D N 2.485 122.862 120.400 -0.039 0.000 2.302 75 D HA 0.399 5.039 4.640 -0.000 0.000 0.248 75 D C 0.437 176.713 176.300 -0.041 0.000 1.094 75 D CA 0.123 54.112 54.000 -0.018 0.000 0.897 75 D CB 0.620 41.438 40.800 0.030 0.000 1.200 75 D HN 0.238 8.608 8.370 -0.000 0.000 0.429 76 R N 0.712 121.188 120.500 -0.041 0.000 2.867 76 R HA 0.577 4.917 4.340 -0.000 0.000 0.268 76 R C -0.718 175.615 176.300 0.054 0.000 1.014 76 R CA -1.053 55.016 56.100 -0.052 0.000 0.946 76 R CB 1.491 31.610 30.300 -0.302 0.000 1.208 76 R HN 0.212 8.482 8.270 -0.000 0.000 0.477 77 K N 1.390 121.822 120.400 0.052 0.000 2.345 77 K HA 0.393 4.713 4.320 -0.000 0.000 0.255 77 K C -1.320 175.394 176.600 0.189 0.000 0.934 77 K CA -0.797 55.450 56.287 -0.066 0.000 0.801 77 K CB 1.124 33.430 32.500 -0.323 0.000 1.137 77 K HN 0.670 8.920 8.250 -0.000 0.000 0.424 78 K N 2.041 122.527 120.400 0.144 0.000 2.324 78 K HA 0.727 5.047 4.320 -0.000 0.000 0.253 78 K C -1.455 175.130 176.600 -0.025 0.000 0.932 78 K CA -0.951 55.373 56.287 0.062 0.000 0.799 78 K CB 2.112 34.444 32.500 -0.280 0.000 1.154 78 K HN 0.465 8.715 8.250 -0.000 0.000 0.425 79 A N 3.616 126.437 122.820 0.003 0.000 2.354 79 A HA 0.687 5.007 4.320 -0.000 0.000 0.321 79 A C -1.016 176.583 177.584 0.024 0.000 1.125 79 A CA -1.046 51.004 52.037 0.022 0.000 0.799 79 A CB 1.248 20.286 19.000 0.064 0.000 1.293 79 A HN 0.866 9.016 8.150 -0.000 0.000 0.452 80 I N 2.231 122.815 120.570 0.024 0.000 2.503 80 I HA 0.538 4.708 4.170 -0.000 0.000 0.282 80 I C -0.981 175.183 176.117 0.078 0.000 1.059 80 I CA -0.568 60.746 61.300 0.024 0.000 1.081 80 I CB 1.052 39.017 38.000 -0.059 0.000 1.210 80 I HN 0.550 8.760 8.210 -0.000 0.000 0.450 81 V N 4.400 124.413 119.914 0.165 0.000 2.716 81 V HA 0.594 4.714 4.120 -0.000 0.000 0.304 81 V C -0.258 175.940 176.094 0.173 0.000 1.053 81 V CA -0.609 61.783 62.300 0.154 0.000 0.984 81 V CB 1.482 33.401 31.823 0.160 0.000 1.021 81 V HN 0.877 9.067 8.190 -0.000 0.000 0.467 82 Q N 2.676 122.548 119.800 0.122 0.000 2.394 82 Q HA 0.565 4.905 4.340 -0.000 0.000 0.259 82 Q C -0.693 175.376 176.000 0.116 0.000 1.021 82 Q CA -0.566 55.310 55.803 0.121 0.000 0.805 82 Q CB 1.462 30.243 28.738 0.072 0.000 1.226 82 Q HN 1.037 9.307 8.270 -0.000 0.000 0.476 83 V N 2.016 122.027 119.914 0.161 0.000 2.614 83 V HA 0.700 4.820 4.120 -0.000 0.000 0.291 83 V C 0.585 176.734 176.094 0.091 0.000 1.049 83 V CA -0.684 61.686 62.300 0.116 0.000 1.038 83 V CB 0.412 32.316 31.823 0.135 0.000 0.980 83 V HN 0.904 9.094 8.190 -0.000 0.000 0.481 84 A N 6.638 129.495 122.820 0.061 0.000 2.609 84 A HA 0.297 4.617 4.320 -0.000 0.000 0.232 84 A C -1.267 176.349 177.584 0.055 0.000 1.041 84 A CA -0.396 51.670 52.037 0.049 0.000 0.753 84 A CB -0.845 18.176 19.000 0.036 0.000 0.966 84 A HN 0.954 9.104 8.150 -0.000 0.000 0.510 85 P HA 0.018 4.438 4.420 -0.000 0.000 0.264 85 P C 1.125 178.452 177.300 0.045 0.000 1.173 85 P CA 1.512 64.638 63.100 0.045 0.000 0.761 85 P CB 0.371 32.091 31.700 0.033 0.000 0.794 86 G N 1.665 110.494 108.800 0.048 0.000 2.708 86 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.229 86 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.229 86 G C 0.443 175.375 174.900 0.053 0.000 1.236 86 G CA 0.269 45.395 45.100 0.044 0.000 0.749 86 G HN 0.641 8.931 8.290 -0.000 0.000 0.515 87 Q N 0.954 120.788 119.800 0.057 0.000 2.841 87 Q HA 0.501 4.841 4.340 -0.000 0.000 0.198 87 Q C 0.444 176.496 176.000 0.088 0.000 1.135 87 Q CA 0.946 56.783 55.803 0.057 0.000 1.167 87 Q CB 0.236 29.003 28.738 0.049 0.000 1.288 87 Q HN 0.794 9.064 8.270 -0.000 0.000 0.670 88 K N -1.383 119.057 120.400 0.066 0.000 2.703 88 K HA 0.394 4.714 4.320 -0.000 0.000 0.285 88 K C -1.601 174.971 176.600 -0.046 0.000 1.014 88 K CA -0.648 55.694 56.287 0.092 0.000 0.858 88 K CB 0.431 33.011 32.500 0.133 0.000 1.467 88 K HN 0.420 8.670 8.250 -0.000 0.000 0.383 89 I N 2.570 122.994 120.570 -0.244 0.000 2.321 89 I HA 0.120 4.290 4.170 -0.000 0.000 0.291 89 I C 0.888 176.939 176.117 -0.109 0.000 0.998 89 I CA -0.668 60.480 61.300 -0.253 0.000 1.227 89 I CB 1.575 39.251 38.000 -0.540 0.000 1.368 89 I HN 0.669 8.879 8.210 -0.000 0.000 0.466 90 E N 4.439 124.614 120.200 -0.041 0.000 2.046 90 E HA -0.143 4.207 4.350 -0.000 0.000 0.190 90 E C 2.199 178.786 176.600 -0.021 0.000 0.982 90 E CA 1.251 57.634 56.400 -0.029 0.000 0.800 90 E CB -0.242 29.440 29.700 -0.030 0.000 0.756 90 E HN 0.800 9.160 8.360 -0.000 0.000 0.449 91 A N 1.486 124.305 122.820 -0.002 0.000 1.940 91 A HA -0.216 4.104 4.320 -0.000 0.000 0.221 91 A C 2.294 179.916 177.584 0.064 0.000 1.190 91 A CA 1.764 53.821 52.037 0.033 0.000 0.647 91 A CB -0.767 18.272 19.000 0.065 0.000 0.821 91 A HN 0.243 8.393 8.150 -0.000 0.000 0.457 92 L N -1.375 119.878 121.223 0.049 0.000 2.477 92 L HA 0.055 4.395 4.340 -0.000 0.000 0.220 92 L C 1.715 178.436 176.870 -0.249 0.000 1.106 92 L CA 0.179 55.003 54.840 -0.028 0.000 0.851 92 L CB -0.407 41.647 42.059 -0.008 0.000 0.994 92 L HN 0.237 8.467 8.230 -0.000 0.000 0.462 93 E N 0.978 121.072 120.200 -0.178 0.000 2.510 93 E HA -0.076 4.274 4.350 -0.000 0.000 0.202 93 E C 1.588 178.141 176.600 -0.079 0.000 1.072 93 E CA 0.735 57.032 56.400 -0.171 0.000 0.883 93 E CB 0.187 29.851 29.700 -0.059 0.000 0.818 93 E HN 0.528 8.888 8.360 -0.000 0.000 0.548 94 G N -0.030 108.740 108.800 -0.049 0.000 2.805 94 G HA2 0.409 4.369 3.960 -0.000 0.000 0.214 94 G HA3 0.409 4.369 3.960 -0.000 0.000 0.214 94 G C 0.538 175.425 174.900 -0.022 0.000 1.220 94 G CA 0.885 45.972 45.100 -0.021 0.000 0.854 94 G HN 0.336 8.626 8.290 -0.000 0.000 0.623 95 L N 0.000 121.228 121.223 0.008 0.000 2.949 95 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 95 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 95 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 95 L HN 0.000 8.230 8.230 -0.000 0.000 0.502