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 1fr3_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKISGRNKLE ATVKEIVKGT VMAKIVMDYK GTELVAAITI DSVADLDLVP DATA SEQUENCE GDKVTALVKA TEMEVLK 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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 K N 1.737 122.135 120.400 -0.003 0.000 2.154 2 K HA 0.719 5.039 4.320 -0.000 0.000 0.264 2 K C -1.051 175.547 176.600 -0.005 0.000 1.008 2 K CA -0.212 56.073 56.287 -0.004 0.000 0.937 2 K CB 1.065 33.563 32.500 -0.002 0.000 1.002 2 K HN 0.457 8.707 8.250 -0.000 0.000 0.469 3 I N 1.294 121.860 120.570 -0.006 0.000 2.465 3 I HA 0.014 4.184 4.170 -0.000 0.000 0.291 3 I C 1.310 177.423 176.117 -0.006 0.000 1.014 3 I CA -0.294 61.002 61.300 -0.007 0.000 1.093 3 I CB 2.047 40.041 38.000 -0.010 0.000 1.267 3 I HN 0.729 8.939 8.210 -0.000 0.000 0.431 4 S N 3.739 119.435 115.700 -0.006 0.000 2.399 4 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 4 S C 1.332 175.928 174.600 -0.006 0.000 1.022 4 S CA 0.471 58.668 58.200 -0.005 0.000 0.983 4 S CB -0.592 62.605 63.200 -0.004 0.000 0.803 4 S HN 0.831 9.141 8.310 -0.000 0.000 0.480 5 G N 2.025 110.820 108.800 -0.009 0.000 2.138 5 G HA2 0.104 4.064 3.960 -0.000 0.000 0.263 5 G HA3 0.104 4.064 3.960 -0.000 0.000 0.263 5 G C 0.778 175.672 174.900 -0.011 0.000 1.103 5 G CA -0.472 44.622 45.100 -0.011 0.000 1.014 5 G HN 0.270 8.560 8.290 -0.000 0.000 0.418 6 R N 2.034 122.529 120.500 -0.008 0.000 2.148 6 R HA -0.016 4.324 4.340 -0.000 0.000 0.223 6 R C 0.433 176.729 176.300 -0.007 0.000 1.088 6 R CA 0.423 56.520 56.100 -0.005 0.000 0.985 6 R CB -0.089 30.211 30.300 -0.001 0.000 0.880 6 R HN 0.523 8.793 8.270 -0.000 0.000 0.451 7 N N 2.215 120.908 118.700 -0.013 0.000 2.420 7 N HA 0.110 4.850 4.740 -0.000 0.000 0.249 7 N C -0.783 174.703 175.510 -0.041 0.000 1.033 7 N CA -0.030 53.009 53.050 -0.018 0.000 0.944 7 N CB 1.398 39.875 38.487 -0.016 0.000 1.113 7 N HN -0.189 8.191 8.380 -0.000 0.000 0.502 8 K N 2.207 122.583 120.400 -0.041 0.000 2.358 8 K HA 0.495 4.815 4.320 -0.000 0.000 0.260 8 K C -0.566 175.965 176.600 -0.115 0.000 0.956 8 K CA -0.206 56.041 56.287 -0.067 0.000 0.834 8 K CB 1.615 34.093 32.500 -0.037 0.000 1.102 8 K HN 0.332 8.582 8.250 -0.000 0.000 0.431 9 L N 2.861 123.934 121.223 -0.250 0.000 2.342 9 L HA 0.399 4.739 4.340 -0.000 0.000 0.276 9 L C -0.237 176.371 176.870 -0.438 0.000 0.997 9 L CA -0.701 53.788 54.840 -0.586 0.000 0.838 9 L CB 1.599 42.975 42.059 -1.137 0.000 1.224 9 L HN 0.502 8.732 8.230 -0.000 0.000 0.416 10 E N 3.249 123.354 120.200 -0.157 0.000 2.104 10 E HA 0.465 4.815 4.350 -0.000 0.000 0.278 10 E C -0.236 176.402 176.600 0.064 0.000 1.127 10 E CA -0.164 56.230 56.400 -0.010 0.000 0.897 10 E CB 1.285 31.028 29.700 0.071 0.000 1.043 10 E HN 0.692 9.052 8.360 -0.000 0.000 0.410 11 A N 3.063 125.877 122.820 -0.009 0.000 2.437 11 A HA 0.740 5.060 4.320 -0.000 0.000 0.288 11 A C -0.427 177.180 177.584 0.039 0.000 1.201 11 A CA -0.643 51.429 52.037 0.058 0.000 0.795 11 A CB 1.911 20.904 19.000 -0.012 0.000 1.359 11 A HN 0.400 8.550 8.150 -0.000 0.000 0.435 12 T N 0.575 115.157 114.554 0.048 0.000 2.848 12 T HA 0.491 4.841 4.350 -0.000 0.000 0.285 12 T C -0.550 174.164 174.700 0.022 0.000 0.995 12 T CA -0.323 61.795 62.100 0.030 0.000 0.970 12 T CB 1.320 70.209 68.868 0.034 0.000 0.976 12 T HN 0.521 8.761 8.240 -0.000 0.000 0.441 13 V N 4.546 124.467 119.914 0.012 0.000 2.529 13 V HA 0.118 4.238 4.120 -0.000 0.000 0.292 13 V C 1.209 177.309 176.094 0.011 0.000 1.028 13 V CA 0.359 62.664 62.300 0.008 0.000 1.074 13 V CB 0.653 32.478 31.823 0.003 0.000 0.958 13 V HN 0.845 9.035 8.190 -0.000 0.000 0.481 14 K N 3.032 123.439 120.400 0.012 0.000 2.287 14 K HA 0.259 4.579 4.320 -0.000 0.000 0.199 14 K C 0.531 177.136 176.600 0.008 0.000 1.061 14 K CA 0.286 56.580 56.287 0.012 0.000 0.976 14 K CB 0.888 33.396 32.500 0.014 0.000 0.898 14 K HN 0.771 9.021 8.250 -0.000 0.000 0.492 15 E N 0.577 120.781 120.200 0.007 0.000 2.375 15 E HA 0.361 4.711 4.350 -0.000 0.000 0.280 15 E C -1.710 174.892 176.600 0.003 0.000 0.972 15 E CA -0.472 55.930 56.400 0.005 0.000 0.782 15 E CB 1.824 31.527 29.700 0.005 0.000 1.229 15 E HN -0.025 8.335 8.360 -0.000 0.000 0.439 16 I N 3.015 123.587 120.570 0.002 0.000 2.499 16 I HA 0.365 4.535 4.170 -0.000 0.000 0.288 16 I C -0.993 175.124 176.117 0.001 0.000 1.048 16 I CA -1.026 60.274 61.300 0.001 0.000 1.062 16 I CB 2.124 40.123 38.000 -0.000 0.000 1.238 16 I HN 0.242 8.452 8.210 -0.000 0.000 0.426 17 V N 6.243 126.158 119.914 0.000 0.000 2.407 17 V HA 0.351 4.471 4.120 -0.000 0.000 0.291 17 V C -0.215 175.879 176.094 -0.000 0.000 1.018 17 V CA -0.836 61.464 62.300 0.000 0.000 0.842 17 V CB 1.633 33.457 31.823 0.001 0.000 0.996 17 V HN 0.617 8.807 8.190 -0.000 0.000 0.426 18 K N 3.416 123.816 120.400 -0.000 0.000 2.211 18 K HA 0.661 4.981 4.320 -0.000 0.000 0.275 18 K C 0.539 177.138 176.600 -0.001 0.000 1.024 18 K CA -0.227 56.060 56.287 -0.001 0.000 0.887 18 K CB 2.017 34.517 32.500 -0.001 0.000 1.084 18 K HN 0.817 9.067 8.250 -0.000 0.000 0.463 19 G N 0.580 109.380 108.800 -0.001 0.000 2.702 19 G HA2 0.090 4.050 3.960 -0.000 0.000 0.254 19 G HA3 0.090 4.050 3.960 -0.000 0.000 0.254 19 G C 0.586 175.486 174.900 -0.001 0.000 1.380 19 G CA -0.425 44.675 45.100 -0.001 0.000 1.042 19 G HN 0.490 8.780 8.290 -0.000 0.000 0.557 20 T N -0.758 113.796 114.554 -0.001 0.000 2.904 20 T HA -0.016 4.334 4.350 -0.000 0.000 0.267 20 T C 1.970 176.670 174.700 -0.001 0.000 1.059 20 T CA 1.394 63.493 62.100 -0.001 0.000 1.137 20 T CB 0.011 68.878 68.868 -0.001 0.000 0.879 20 T HN 0.114 8.354 8.240 -0.000 0.000 0.467 21 V N -0.595 119.318 119.914 -0.002 0.000 3.058 21 V HA 0.315 4.435 4.120 -0.000 0.000 0.233 21 V C 0.487 176.580 176.094 -0.002 0.000 1.255 21 V CA 0.308 62.606 62.300 -0.002 0.000 1.267 21 V CB 0.306 32.127 31.823 -0.002 0.000 1.049 21 V HN 0.285 8.475 8.190 -0.000 0.000 0.486 22 M N 0.255 119.854 119.600 -0.002 0.000 2.573 22 M HA 0.738 5.218 4.480 -0.000 0.000 0.309 22 M C -0.336 175.963 176.300 -0.002 0.000 1.202 22 M CA -0.356 54.943 55.300 -0.003 0.000 0.975 22 M CB 1.267 33.866 32.600 -0.002 0.000 1.600 22 M HN 0.218 8.508 8.290 -0.000 0.000 0.479 23 A N 1.409 124.227 122.820 -0.003 0.000 2.414 23 A HA 0.617 4.937 4.320 -0.000 0.000 0.306 23 A C -0.841 176.742 177.584 -0.003 0.000 1.054 23 A CA -0.802 51.234 52.037 -0.003 0.000 0.724 23 A CB 1.472 20.470 19.000 -0.003 0.000 1.267 23 A HN 0.787 8.937 8.150 -0.000 0.000 0.418 24 K N 2.620 123.019 120.400 -0.002 0.000 2.248 24 K HA 0.499 4.819 4.320 -0.000 0.000 0.281 24 K C -1.045 175.554 176.600 -0.002 0.000 1.054 24 K CA -0.456 55.830 56.287 -0.002 0.000 0.903 24 K CB 0.418 32.918 32.500 -0.000 0.000 1.077 24 K HN 0.534 8.784 8.250 -0.000 0.000 0.474 25 I N 5.768 126.336 120.570 -0.003 0.000 2.359 25 I HA 0.189 4.359 4.170 -0.000 0.000 0.284 25 I C -0.358 175.758 176.117 -0.001 0.000 1.018 25 I CA -0.888 60.410 61.300 -0.003 0.000 1.173 25 I CB 1.092 39.087 38.000 -0.008 0.000 1.326 25 I HN 0.290 8.500 8.210 -0.000 0.000 0.462 26 V N 7.660 127.575 119.914 0.003 0.000 2.383 26 V HA 0.487 4.607 4.120 -0.000 0.000 0.275 26 V C 0.371 176.471 176.094 0.010 0.000 1.036 26 V CA -0.330 61.974 62.300 0.007 0.000 0.889 26 V CB 1.373 33.201 31.823 0.009 0.000 0.985 26 V HN 0.650 8.840 8.190 -0.000 0.000 0.459 27 M N 3.420 123.030 119.600 0.016 0.000 2.644 27 M HA 0.516 4.996 4.480 -0.000 0.000 0.304 27 M C -1.043 175.286 176.300 0.048 0.000 1.215 27 M CA -0.635 54.679 55.300 0.024 0.000 0.871 27 M CB 2.390 34.996 32.600 0.009 0.000 1.740 27 M HN 0.636 8.926 8.290 -0.000 0.000 0.464 28 D N 0.402 120.839 120.400 0.063 0.000 2.256 28 D HA 0.319 4.959 4.640 -0.000 0.000 0.240 28 D C -1.945 174.455 176.300 0.166 0.000 1.062 28 D CA -0.162 53.890 54.000 0.087 0.000 0.832 28 D CB 1.008 41.842 40.800 0.057 0.000 1.135 28 D HN 0.431 8.801 8.370 -0.000 0.000 0.484 29 Y N 4.221 124.521 120.300 -0.000 0.000 2.526 29 Y HA 0.275 4.825 4.550 -0.000 0.000 0.328 29 Y C -0.289 175.611 175.900 -0.000 0.000 0.995 29 Y CA -1.306 56.794 58.100 -0.000 0.000 1.304 29 Y CB 0.347 38.807 38.460 -0.000 0.000 1.096 29 Y HN 0.585 8.865 8.280 -0.000 0.000 0.499 30 K N 4.318 124.651 120.400 -0.112 0.000 3.071 30 K HA -0.258 4.062 4.320 -0.000 0.000 0.262 30 K C 0.993 177.519 176.600 -0.124 0.000 0.977 30 K CA 1.090 57.266 56.287 -0.186 0.000 0.721 30 K CB -1.479 30.795 32.500 -0.376 0.000 1.293 30 K HN 1.252 9.502 8.250 -0.000 0.000 0.475 31 G N -1.354 107.417 108.800 -0.048 0.000 2.217 31 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.246 31 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.246 31 G C 0.192 175.085 174.900 -0.011 0.000 0.990 31 G CA 0.445 45.529 45.100 -0.027 0.000 0.627 31 G HN 0.337 8.627 8.290 -0.000 0.000 0.522 32 T N 0.949 115.500 114.554 -0.005 0.000 2.837 32 T HA 0.516 4.866 4.350 -0.000 0.000 0.285 32 T C -0.011 174.730 174.700 0.068 0.000 0.984 32 T CA -0.140 61.977 62.100 0.027 0.000 1.049 32 T CB 2.102 70.988 68.868 0.030 0.000 0.947 32 T HN 0.413 8.653 8.240 -0.000 0.000 0.472 33 E N 3.302 123.532 120.200 0.050 0.000 2.289 33 E HA 0.378 4.728 4.350 -0.000 0.000 0.278 33 E C -0.873 175.761 176.600 0.057 0.000 1.032 33 E CA -0.442 55.988 56.400 0.051 0.000 0.854 33 E CB 0.492 30.210 29.700 0.031 0.000 1.046 33 E HN 0.471 8.831 8.360 -0.000 0.000 0.409 34 L N 3.657 124.913 121.223 0.055 0.000 2.330 34 L HA 0.596 4.936 4.340 -0.000 0.000 0.271 34 L C -0.886 175.994 176.870 0.017 0.000 1.013 34 L CA -1.243 53.619 54.840 0.037 0.000 0.816 34 L CB 1.990 44.063 42.059 0.023 0.000 1.287 34 L HN 0.361 8.591 8.230 -0.000 0.000 0.435 35 V N 1.306 121.225 119.914 0.008 0.000 2.524 35 V HA 0.669 4.789 4.120 -0.000 0.000 0.297 35 V C -0.294 175.798 176.094 -0.004 0.000 1.035 35 V CA -0.504 61.797 62.300 0.003 0.000 0.867 35 V CB 1.633 33.459 31.823 0.005 0.000 1.004 35 V HN 0.858 9.048 8.190 -0.000 0.000 0.426 36 A N 3.653 126.468 122.820 -0.008 0.000 2.337 36 A HA 0.975 5.295 4.320 -0.000 0.000 0.329 36 A C -0.068 177.512 177.584 -0.008 0.000 1.146 36 A CA -0.354 51.676 52.037 -0.011 0.000 0.800 36 A CB 1.672 20.661 19.000 -0.018 0.000 1.220 36 A HN 1.455 9.605 8.150 -0.000 0.000 0.472 37 A N 2.550 125.365 122.820 -0.008 0.000 2.293 37 A HA 0.666 4.986 4.320 -0.000 0.000 0.312 37 A C -0.164 177.415 177.584 -0.007 0.000 1.309 37 A CA -0.416 51.618 52.037 -0.006 0.000 0.839 37 A CB -0.277 18.721 19.000 -0.004 0.000 1.155 37 A HN 1.399 9.549 8.150 -0.000 0.000 0.501 38 I N -0.401 120.164 120.570 -0.007 0.000 3.206 38 I HA 0.811 4.981 4.170 -0.000 0.000 0.313 38 I C 0.318 176.431 176.117 -0.006 0.000 1.103 38 I CA -0.890 60.405 61.300 -0.008 0.000 0.985 38 I CB 2.052 40.047 38.000 -0.010 0.000 1.240 38 I HN 0.458 8.668 8.210 -0.000 0.000 0.464 39 T N -0.386 114.164 114.554 -0.006 0.000 2.899 39 T HA 0.323 4.673 4.350 -0.000 0.000 0.295 39 T C 1.255 175.952 174.700 -0.004 0.000 1.033 39 T CA -0.286 61.811 62.100 -0.005 0.000 1.084 39 T CB 1.065 69.931 68.868 -0.004 0.000 0.979 39 T HN 0.726 8.966 8.240 -0.000 0.000 0.532 40 I N -1.286 119.282 120.570 -0.004 0.000 2.493 40 I HA -0.030 4.140 4.170 -0.000 0.000 0.254 40 I C 1.318 177.433 176.117 -0.003 0.000 1.160 40 I CA 1.184 62.482 61.300 -0.003 0.000 1.445 40 I CB -0.741 37.258 38.000 -0.002 0.000 1.086 40 I HN 0.492 8.702 8.210 -0.000 0.000 0.433 41 D N 1.687 122.085 120.400 -0.003 0.000 2.123 41 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 41 D C 2.325 178.623 176.300 -0.004 0.000 0.992 41 D CA 1.730 55.727 54.000 -0.003 0.000 0.833 41 D CB -0.175 40.623 40.800 -0.003 0.000 0.954 41 D HN 0.341 8.711 8.370 -0.000 0.000 0.455 42 S N -0.376 115.321 115.700 -0.005 0.000 2.383 42 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 42 S C 2.215 176.812 174.600 -0.006 0.000 1.026 42 S CA 0.332 58.529 58.200 -0.006 0.000 0.981 42 S CB -0.152 63.043 63.200 -0.007 0.000 0.818 42 S HN 0.090 8.400 8.310 -0.000 0.000 0.472 43 V N 2.036 121.947 119.914 -0.005 0.000 2.332 43 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 43 V C 2.614 178.706 176.094 -0.004 0.000 1.055 43 V CA 1.784 64.081 62.300 -0.005 0.000 1.038 43 V CB -1.170 30.651 31.823 -0.004 0.000 0.651 43 V HN 0.541 8.731 8.190 -0.000 0.000 0.450 44 A N -0.030 122.787 122.820 -0.003 0.000 1.873 44 A HA -0.256 4.064 4.320 -0.000 0.000 0.215 44 A C 2.091 179.673 177.584 -0.003 0.000 1.186 44 A CA 1.951 53.986 52.037 -0.003 0.000 0.616 44 A CB -0.698 18.301 19.000 -0.003 0.000 0.823 44 A HN 0.550 8.700 8.150 -0.000 0.000 0.442 45 D N -0.424 119.974 120.400 -0.004 0.000 2.123 45 D HA -0.115 4.525 4.640 -0.000 0.000 0.196 45 D C 1.464 177.761 176.300 -0.004 0.000 0.992 45 D CA 1.148 55.146 54.000 -0.004 0.000 0.833 45 D CB -0.153 40.644 40.800 -0.004 0.000 0.954 45 D HN 0.231 8.601 8.370 -0.000 0.000 0.455 46 L N 0.544 121.764 121.223 -0.005 0.000 2.554 46 L HA 0.094 4.434 4.340 -0.000 0.000 0.226 46 L C 0.155 177.022 176.870 -0.004 0.000 1.137 46 L CA 0.518 55.354 54.840 -0.005 0.000 0.863 46 L CB -0.292 41.763 42.059 -0.007 0.000 0.985 46 L HN 0.027 8.257 8.230 -0.000 0.000 0.451 47 D N 0.690 121.088 120.400 -0.004 0.000 2.689 47 D HA -0.214 4.426 4.640 -0.000 0.000 0.237 47 D C 0.025 176.323 176.300 -0.003 0.000 1.148 47 D CA 0.543 54.541 54.000 -0.003 0.000 0.656 47 D CB -0.821 39.978 40.800 -0.002 0.000 1.050 47 D HN 0.227 8.597 8.370 -0.000 0.000 0.426 48 L N 0.213 121.434 121.223 -0.003 0.000 2.410 48 L HA 0.275 4.615 4.340 -0.000 0.000 0.273 48 L C 1.012 177.881 176.870 -0.002 0.000 1.152 48 L CA -0.042 54.797 54.840 -0.003 0.000 0.855 48 L CB 1.046 43.103 42.059 -0.005 0.000 1.129 48 L HN 0.013 8.243 8.230 -0.000 0.000 0.463 49 V N 1.576 121.490 119.914 -0.001 0.000 3.147 49 V HA 0.588 4.708 4.120 -0.000 0.000 0.306 49 V C -2.743 173.352 176.094 0.002 0.000 1.209 49 V CA -2.638 59.663 62.300 0.000 0.000 1.023 49 V CB 1.796 33.620 31.823 0.001 0.000 1.059 49 V HN 0.450 8.640 8.190 -0.000 0.000 0.435 50 P HA 0.385 4.805 4.420 -0.000 0.000 0.265 50 P C 0.974 178.277 177.300 0.005 0.000 1.193 50 P CA 1.982 65.084 63.100 0.004 0.000 0.765 50 P CB 0.754 32.457 31.700 0.004 0.000 0.823 51 G N 1.938 110.742 108.800 0.007 0.000 2.232 51 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.226 51 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.226 51 G C -0.032 174.872 174.900 0.007 0.000 0.996 51 G CA -0.376 44.728 45.100 0.008 0.000 0.626 51 G HN 0.501 8.791 8.290 -0.000 0.000 0.509 52 D N 1.903 122.306 120.400 0.005 0.000 2.455 52 D HA 0.383 5.023 4.640 -0.000 0.000 0.241 52 D C 0.622 176.925 176.300 0.005 0.000 1.138 52 D CA 0.352 54.354 54.000 0.004 0.000 0.877 52 D CB 0.698 41.498 40.800 0.001 0.000 1.187 52 D HN 0.113 8.483 8.370 -0.000 0.000 0.451 53 K N 1.793 122.196 120.400 0.006 0.000 2.258 53 K HA 0.349 4.669 4.320 -0.000 0.000 0.284 53 K C 0.028 176.627 176.600 -0.000 0.000 1.051 53 K CA -0.521 55.770 56.287 0.008 0.000 0.923 53 K CB 1.082 33.588 32.500 0.011 0.000 1.046 53 K HN 0.313 8.563 8.250 -0.000 0.000 0.474 54 V N -0.810 119.100 119.914 -0.007 0.000 3.167 54 V HA 0.623 4.743 4.120 -0.000 0.000 0.310 54 V C -0.398 175.674 176.094 -0.036 0.000 1.207 54 V CA -0.866 61.422 62.300 -0.019 0.000 1.059 54 V CB 2.170 33.979 31.823 -0.023 0.000 1.079 54 V HN 0.580 8.770 8.190 -0.000 0.000 0.446 55 T N 2.063 116.589 114.554 -0.047 0.000 2.791 55 T HA 0.770 5.120 4.350 -0.000 0.000 0.288 55 T C 0.004 174.651 174.700 -0.089 0.000 0.999 55 T CA 0.257 62.313 62.100 -0.072 0.000 0.952 55 T CB 1.014 69.850 68.868 -0.053 0.000 0.938 55 T HN 1.346 9.586 8.240 -0.000 0.000 0.444 56 A N 3.524 126.260 122.820 -0.141 0.000 2.409 56 A HA 0.676 4.996 4.320 -0.000 0.000 0.262 56 A C -0.390 177.124 177.584 -0.117 0.000 1.113 56 A CA -0.423 51.536 52.037 -0.131 0.000 0.790 56 A CB 0.098 18.993 19.000 -0.175 0.000 1.046 56 A HN 0.721 8.871 8.150 -0.000 0.000 0.496 57 L N 3.601 124.778 121.223 -0.077 0.000 2.362 57 L HA 0.726 5.066 4.340 -0.000 0.000 0.275 57 L C -1.055 175.788 176.870 -0.046 0.000 0.998 57 L CA -0.239 54.565 54.840 -0.059 0.000 0.820 57 L CB 2.143 44.176 42.059 -0.043 0.000 1.270 57 L HN 0.416 8.646 8.230 -0.000 0.000 0.415 58 V N 4.587 124.477 119.914 -0.040 0.000 2.623 58 V HA 0.418 4.538 4.120 -0.000 0.000 0.304 58 V C -0.185 175.898 176.094 -0.018 0.000 1.054 58 V CA -0.976 61.308 62.300 -0.027 0.000 0.882 58 V CB 1.709 33.517 31.823 -0.025 0.000 1.002 58 V HN 0.735 8.925 8.190 -0.000 0.000 0.424 59 K N 2.484 122.875 120.400 -0.014 0.000 2.382 59 K HA 0.411 4.731 4.320 -0.000 0.000 0.275 59 K C 1.357 177.953 176.600 -0.006 0.000 1.009 59 K CA 0.483 56.764 56.287 -0.010 0.000 0.970 59 K CB 1.330 33.825 32.500 -0.008 0.000 0.934 59 K HN 0.852 9.102 8.250 -0.000 0.000 0.479 60 A N 2.648 125.465 122.820 -0.004 0.000 1.940 60 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 60 A C 1.846 179.430 177.584 -0.001 0.000 1.176 60 A CA 2.282 54.318 52.037 -0.001 0.000 0.631 60 A CB -1.033 17.966 19.000 -0.000 0.000 0.814 60 A HN 0.944 9.094 8.150 -0.000 0.000 0.446 61 T N -2.380 112.173 114.554 -0.002 0.000 3.098 61 T HA 0.004 4.354 4.350 -0.000 0.000 0.266 61 T C 1.008 175.708 174.700 -0.001 0.000 1.145 61 T CA 1.398 63.497 62.100 -0.001 0.000 1.092 61 T CB -0.184 68.683 68.868 -0.001 0.000 0.908 61 T HN 0.634 8.874 8.240 -0.000 0.000 0.526 62 E N 0.128 120.327 120.200 -0.002 0.000 2.501 62 E HA 0.345 4.695 4.350 -0.000 0.000 0.200 62 E C 0.025 176.625 176.600 -0.001 0.000 1.016 62 E CA -0.283 56.116 56.400 -0.002 0.000 0.921 62 E CB 0.341 30.038 29.700 -0.005 0.000 1.034 62 E HN 0.514 8.874 8.360 -0.000 0.000 0.468 63 M N 1.792 121.393 119.600 0.001 0.000 2.167 63 M HA 0.255 4.735 4.480 -0.000 0.000 0.333 63 M C -0.828 175.475 176.300 0.005 0.000 1.030 63 M CA -0.305 54.997 55.300 0.003 0.000 0.963 63 M CB 1.077 33.679 32.600 0.005 0.000 1.589 63 M HN -0.150 8.140 8.290 -0.000 0.000 0.431 64 E N 2.547 122.750 120.200 0.005 0.000 2.280 64 E HA 0.570 4.920 4.350 -0.000 0.000 0.264 64 E C -1.250 175.354 176.600 0.008 0.000 1.064 64 E CA -0.897 55.507 56.400 0.006 0.000 0.900 64 E CB 2.255 31.958 29.700 0.005 0.000 1.123 64 E HN 0.483 8.843 8.360 -0.000 0.000 0.418 65 V N 2.398 122.316 119.914 0.007 0.000 2.540 65 V HA 0.302 4.422 4.120 -0.000 0.000 0.302 65 V C -0.986 175.112 176.094 0.007 0.000 1.035 65 V CA -0.847 61.457 62.300 0.008 0.000 0.873 65 V CB 1.335 33.163 31.823 0.007 0.000 0.992 65 V HN 0.387 8.577 8.190 -0.000 0.000 0.428 66 L N 4.600 125.828 121.223 0.007 0.000 2.346 66 L HA 0.755 5.095 4.340 -0.000 0.000 0.274 66 L C -0.204 176.669 176.870 0.005 0.000 1.007 66 L CA -0.150 54.694 54.840 0.006 0.000 0.818 66 L CB 1.583 43.646 42.059 0.006 0.000 1.284 66 L HN 0.738 8.968 8.230 -0.000 0.000 0.424 67 K N 0.000 120.403 120.400 0.004 0.000 2.780 67 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 67 K CA 0.000 56.289 56.287 0.004 0.000 0.838 67 K CB 0.000 32.502 32.500 0.003 0.000 1.064 67 K HN 0.000 8.250 8.250 -0.000 0.000 0.543