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 1gh8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGDVVATIKV MPESPDVDLE ALKKEIQERI PEGTELHKID EEPIAFGLVA DATA SEQUENCE LNVMVVVGDA EGGTEAAEES LSGIEGVSNI EVTDVRRLM 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 4.481 4.480 0.001 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 G N 2.133 110.932 108.800 -0.002 0.000 4.491 2 G HA2 -0.077 3.996 3.960 -0.004 0.000 0.216 2 G HA3 -0.077 3.883 3.960 0.000 0.000 0.216 2 G C -1.835 173.062 174.900 -0.005 0.000 0.705 2 G CA 0.749 45.847 45.100 -0.003 0.000 0.832 2 G HN 0.259 8.547 8.290 -0.003 0.000 0.602 3 D N -0.198 120.198 120.400 -0.006 0.000 2.225 3 D HA 0.016 4.652 4.640 -0.005 0.000 0.249 3 D C -0.900 175.384 176.300 -0.027 0.000 1.052 3 D CA -1.116 52.878 54.000 -0.010 0.000 0.909 3 D CB 1.559 42.358 40.800 -0.001 0.000 1.186 3 D HN -0.940 7.427 8.370 -0.005 0.000 0.431 4 V N -0.699 119.198 119.914 -0.028 0.000 2.348 4 V HA 0.054 4.150 4.120 -0.041 0.000 0.270 4 V C -1.204 174.853 176.094 -0.062 0.000 1.037 4 V CA -0.495 61.782 62.300 -0.039 0.000 0.872 4 V CB -0.646 31.162 31.823 -0.025 0.000 1.002 4 V HN 0.077 8.256 8.190 -0.018 0.000 0.464 5 V N 9.128 128.984 119.914 -0.097 0.000 2.384 5 V HA 0.836 5.164 4.120 -0.141 -0.293 0.287 5 V C -1.540 174.489 176.094 -0.108 0.000 1.020 5 V CA -1.897 60.310 62.300 -0.155 0.000 0.850 5 V CB 2.490 34.127 31.823 -0.311 0.000 0.987 5 V HN 0.321 8.459 8.190 -0.088 0.000 0.436 6 A N 7.466 130.240 122.820 -0.077 0.000 2.256 6 A HA 0.445 4.739 4.320 -0.044 0.000 0.318 6 A C -1.644 175.916 177.584 -0.040 0.000 1.103 6 A CA -1.570 50.440 52.037 -0.046 0.000 0.860 6 A CB 2.235 21.220 19.000 -0.024 0.000 1.182 6 A HN 0.287 8.393 8.150 -0.072 0.000 0.501 7 T N 0.554 115.095 114.554 -0.021 0.000 2.991 7 T HA 0.229 4.579 4.350 -0.001 0.000 0.303 7 T C -1.997 172.704 174.700 0.001 0.000 1.015 7 T CA -0.267 61.829 62.100 -0.008 0.000 1.007 7 T CB 2.378 71.240 68.868 -0.010 0.000 1.034 7 T HN -0.047 8.182 8.240 -0.019 0.000 0.446 8 I N 5.327 125.902 120.570 0.009 0.000 2.420 8 I HA 0.241 4.415 4.170 0.006 0.000 0.282 8 I C -1.676 174.448 176.117 0.012 0.000 1.019 8 I CA -2.341 58.965 61.300 0.009 0.000 1.130 8 I CB 0.702 38.709 38.000 0.010 0.000 1.262 8 I HN 0.157 8.260 8.210 0.014 0.115 0.454 9 K N 8.290 128.697 120.400 0.011 0.000 2.257 9 K HA 0.336 4.785 4.320 0.015 -0.120 0.270 9 K C -0.365 176.242 176.600 0.012 0.000 1.098 9 K CA -1.779 54.515 56.287 0.013 0.000 0.943 9 K CB -0.470 32.037 32.500 0.012 0.000 1.316 9 K HN -0.101 8.154 8.250 0.009 0.000 0.447 10 V N 3.958 123.880 119.914 0.012 0.000 2.509 10 V HA 0.229 4.355 4.120 0.010 0.000 0.284 10 V C -2.370 173.731 176.094 0.012 0.000 1.047 10 V CA -1.871 60.435 62.300 0.011 0.000 0.952 10 V CB 0.913 32.743 31.823 0.010 0.000 0.988 10 V HN 0.123 8.321 8.190 0.013 0.000 0.469 11 M N 4.435 124.043 119.600 0.012 0.000 2.277 11 M HA 0.614 5.102 4.480 0.014 0.000 0.282 11 M C -2.639 173.668 176.300 0.012 0.000 1.074 11 M CA -2.093 53.215 55.300 0.014 0.000 0.954 11 M CB 2.821 35.431 32.600 0.017 0.000 1.672 11 M HN -0.016 8.280 8.290 0.011 0.000 0.471 12 P HA -0.038 4.386 4.420 0.007 0.000 0.276 12 P C -1.163 176.142 177.300 0.008 0.000 1.243 12 P CA -0.290 62.815 63.100 0.009 0.000 0.768 12 P CB 0.001 31.706 31.700 0.009 0.000 0.856 13 E N 3.488 123.691 120.200 0.004 0.000 2.118 13 E HA -0.322 4.029 4.350 0.002 0.000 0.195 13 E C -0.227 176.372 176.600 -0.001 0.000 0.992 13 E CA 2.452 58.853 56.400 0.001 0.000 0.804 13 E CB 0.259 29.957 29.700 -0.003 0.000 0.741 13 E HN 0.226 8.458 8.360 0.003 0.129 0.458 14 S N -2.747 112.953 115.700 0.000 0.000 2.592 14 S HA 0.170 4.637 4.470 -0.005 0.000 0.271 14 S C -1.226 173.377 174.600 0.005 0.000 1.326 14 S CA -1.316 56.883 58.200 -0.001 0.000 1.024 14 S CB 1.131 64.331 63.200 -0.000 0.000 0.921 14 S HN -0.382 7.909 8.310 0.001 0.019 0.527 15 P HA 0.034 4.465 4.420 0.019 0.000 0.239 15 P C -0.860 176.448 177.300 0.013 0.000 1.184 15 P CA 0.813 63.920 63.100 0.012 0.000 0.760 15 P CB 0.322 32.029 31.700 0.011 0.000 0.884 16 D N -0.144 120.262 120.400 0.009 0.000 2.881 16 D HA 0.079 4.725 4.640 0.009 0.000 0.240 16 D C -0.804 175.501 176.300 0.009 0.000 1.249 16 D CA -1.473 52.532 54.000 0.008 0.000 0.839 16 D CB -1.536 39.267 40.800 0.006 0.000 1.042 16 D HN 0.262 8.536 8.370 0.006 0.101 0.475 17 V N 2.575 122.496 119.914 0.012 0.000 2.278 17 V HA -0.243 3.883 4.120 0.011 0.000 0.235 17 V C -0.995 175.105 176.094 0.011 0.000 1.281 17 V CA 0.638 62.945 62.300 0.012 0.000 1.351 17 V CB -1.310 30.522 31.823 0.016 0.000 1.411 17 V HN -0.753 7.332 8.190 0.014 0.114 0.491 18 D N 5.410 125.816 120.400 0.009 0.000 2.357 18 D HA -0.106 4.539 4.640 0.008 0.000 0.265 18 D C 0.545 176.849 176.300 0.008 0.000 1.334 18 D CA -0.482 53.522 54.000 0.007 0.000 0.984 18 D CB -1.039 39.764 40.800 0.006 0.000 1.077 18 D HN 0.025 8.376 8.370 0.008 0.024 0.514 19 L N 2.131 123.359 121.223 0.008 0.000 2.046 19 L HA -0.296 4.049 4.340 0.009 0.000 0.208 19 L C 1.075 177.949 176.870 0.007 0.000 1.077 19 L CA 3.922 58.767 54.840 0.008 0.000 0.747 19 L CB 0.163 42.227 42.059 0.008 0.000 0.896 19 L HN -0.631 7.604 8.230 0.008 0.000 0.432 20 E N -0.338 119.865 120.200 0.005 0.000 2.107 20 E HA -0.291 4.062 4.350 0.004 0.000 0.191 20 E C 1.547 178.150 176.600 0.004 0.000 0.982 20 E CA 2.762 59.164 56.400 0.004 0.000 0.809 20 E CB -0.347 29.355 29.700 0.003 0.000 0.756 20 E HN 0.105 8.468 8.360 0.006 0.000 0.459 21 A N -0.845 121.977 122.820 0.004 0.000 1.930 21 A HA -0.143 4.179 4.320 0.004 0.000 0.217 21 A C 2.308 179.895 177.584 0.005 0.000 1.175 21 A CA 2.597 54.637 52.037 0.004 0.000 0.627 21 A CB -0.922 18.081 19.000 0.004 0.000 0.815 21 A HN 0.054 8.207 8.150 0.005 0.000 0.443 22 L N -1.772 119.455 121.223 0.006 0.000 2.201 22 L HA -0.257 4.086 4.340 0.006 0.000 0.212 22 L C 1.931 178.805 176.870 0.007 0.000 1.105 22 L CA 1.488 56.331 54.840 0.006 0.000 0.775 22 L CB -1.208 40.855 42.059 0.008 0.000 0.913 22 L HN 0.130 8.162 8.230 0.006 0.201 0.440 23 K N -1.188 119.215 120.400 0.006 0.000 2.032 23 K HA -0.418 3.906 4.320 0.007 0.000 0.209 23 K C 2.080 178.683 176.600 0.005 0.000 1.048 23 K CA 3.975 60.265 56.287 0.005 0.000 0.927 23 K CB -0.516 31.986 32.500 0.004 0.000 0.712 23 K HN -0.255 7.844 8.250 0.006 0.154 0.441 24 K N -2.270 118.132 120.400 0.004 0.000 2.057 24 K HA -0.304 4.018 4.320 0.003 0.000 0.206 24 K C 2.542 179.145 176.600 0.004 0.000 1.050 24 K CA 3.056 59.345 56.287 0.004 0.000 0.935 24 K CB -0.360 32.142 32.500 0.003 0.000 0.715 24 K HN -0.611 7.642 8.250 0.004 0.000 0.439 25 E N -1.144 119.059 120.200 0.005 0.000 2.150 25 E HA -0.224 4.312 4.350 0.005 -0.184 0.193 25 E C 2.614 179.218 176.600 0.006 0.000 0.985 25 E CA 2.362 58.766 56.400 0.005 0.000 0.814 25 E CB -0.291 29.412 29.700 0.005 0.000 0.752 25 E HN -0.848 7.440 8.360 0.005 0.075 0.466 26 I N 0.186 120.761 120.570 0.007 0.000 2.226 26 I HA -0.580 3.595 4.170 0.010 0.000 0.245 26 I C 1.674 177.796 176.117 0.009 0.000 1.100 26 I CA 4.221 65.526 61.300 0.009 0.000 1.374 26 I CB -0.100 37.906 38.000 0.011 0.000 1.057 26 I HN 0.333 8.324 8.210 0.007 0.224 0.413 27 Q N -2.665 117.140 119.800 0.008 0.000 2.124 27 Q HA -0.301 4.044 4.340 0.009 0.000 0.202 27 Q C 2.324 178.329 176.000 0.007 0.000 0.977 27 Q CA 3.022 58.829 55.803 0.007 0.000 0.850 27 Q CB -0.392 28.349 28.738 0.005 0.000 0.901 27 Q HN -0.540 7.734 8.270 0.007 0.000 0.429 28 E N -2.838 117.366 120.200 0.006 0.000 2.285 28 E HA -0.177 4.176 4.350 0.005 0.000 0.194 28 E C 0.855 177.458 176.600 0.006 0.000 0.997 28 E CA 1.809 58.212 56.400 0.005 0.000 0.845 28 E CB 0.003 29.706 29.700 0.004 0.000 0.782 28 E HN -0.686 7.578 8.360 0.006 0.099 0.491 29 R N -3.284 117.220 120.500 0.007 0.000 2.280 29 R HA 0.064 4.408 4.340 0.006 0.000 0.195 29 R C 0.713 177.018 176.300 0.008 0.000 0.935 29 R CA 0.424 56.528 56.100 0.007 0.000 1.033 29 R CB 0.431 30.736 30.300 0.007 0.000 0.964 29 R HN -0.662 7.457 8.270 0.007 0.155 0.489 30 I N 2.076 122.652 120.570 0.010 0.000 2.710 30 I HA -0.099 4.078 4.170 0.013 0.000 0.286 30 I C -1.695 174.427 176.117 0.010 0.000 1.181 30 I CA -2.653 58.654 61.300 0.012 0.000 1.430 30 I CB -0.790 37.219 38.000 0.014 0.000 1.367 30 I HN -0.728 7.324 8.210 0.009 0.163 0.577 31 P HA -0.039 4.452 4.420 0.006 -0.066 0.257 31 P C 0.542 177.847 177.300 0.008 0.000 1.189 31 P CA -0.138 62.967 63.100 0.008 0.000 0.780 31 P CB 0.437 32.142 31.700 0.007 0.000 0.772 32 E N 2.666 122.870 120.200 0.006 0.000 2.501 32 E HA -0.334 4.020 4.350 0.007 0.000 0.203 32 E C 0.889 177.493 176.600 0.006 0.000 1.072 32 E CA 1.733 58.137 56.400 0.006 0.000 0.885 32 E CB -0.439 29.264 29.700 0.005 0.000 0.813 32 E HN 0.378 8.742 8.360 0.006 0.000 0.556 33 G N -1.804 106.999 108.800 0.006 0.000 2.411 33 G HA2 -0.019 3.944 3.960 0.005 0.000 0.213 33 G HA3 -0.019 4.011 3.960 0.005 -0.067 0.213 33 G C -0.058 174.846 174.900 0.007 0.000 1.166 33 G CA 0.678 45.782 45.100 0.006 0.000 0.802 33 G HN 0.041 8.204 8.290 0.006 0.130 0.533 34 T N -0.019 114.541 114.554 0.010 0.000 2.512 34 T HA 0.408 4.765 4.350 0.011 0.000 0.211 34 T C -1.803 172.906 174.700 0.016 0.000 0.767 34 T CA -0.922 61.185 62.100 0.013 0.000 1.287 34 T CB 1.906 70.782 68.868 0.014 0.000 1.656 34 T HN -0.715 7.531 8.240 0.010 0.000 0.479 35 E N 0.141 120.354 120.200 0.023 0.000 2.433 35 E HA 0.246 4.608 4.350 0.021 0.000 0.273 35 E C -0.890 175.734 176.600 0.040 0.000 0.950 35 E CA -1.359 55.057 56.400 0.026 0.000 0.796 35 E CB 1.999 31.713 29.700 0.024 0.000 1.330 35 E HN -0.052 8.323 8.360 0.026 0.000 0.455 36 L N -5.267 115.980 121.223 0.041 0.000 2.505 36 L HA 0.216 4.595 4.340 0.065 0.000 0.226 36 L C 0.442 177.375 176.870 0.106 0.000 1.211 36 L CA 0.094 54.971 54.840 0.061 0.000 0.828 36 L CB 0.198 42.281 42.059 0.040 0.000 1.331 36 L HN 0.223 8.470 8.230 0.029 0.000 0.513 37 H N 1.386 120.456 119.070 0.001 0.000 2.809 37 H HA 0.094 4.650 4.556 0.001 0.000 0.150 37 H C -1.331 173.998 175.328 0.001 0.000 1.073 37 H CA 0.632 56.680 56.048 0.001 0.000 1.099 37 H CB 3.028 32.790 29.762 0.001 0.000 1.078 37 H HN 0.325 8.692 8.280 0.146 0.000 0.337 38 K N -1.010 119.420 120.400 0.050 0.000 2.579 38 K HA 0.132 4.415 4.320 -0.061 0.000 0.257 38 K C -2.142 174.501 176.600 0.072 0.000 0.950 38 K CA -0.233 56.041 56.287 -0.022 0.000 0.862 38 K CB 1.710 34.126 32.500 -0.140 0.000 1.317 38 K HN -0.358 8.065 8.250 0.288 0.000 0.436 39 I N 2.926 123.515 120.570 0.031 0.000 2.677 39 I HA 0.243 4.620 4.170 0.047 -0.179 0.305 39 I C -0.732 175.402 176.117 0.028 0.000 0.988 39 I CA -0.904 60.417 61.300 0.034 0.000 1.260 39 I CB 1.086 39.099 38.000 0.021 0.000 1.410 39 I HN 0.186 8.400 8.210 0.007 0.000 0.523 40 D N 1.750 122.166 120.400 0.027 0.000 2.505 40 D HA 0.191 4.843 4.640 0.020 0.000 0.249 40 D C -1.093 175.217 176.300 0.016 0.000 1.082 40 D CA -1.530 52.483 54.000 0.022 0.000 0.839 40 D CB 3.038 43.853 40.800 0.025 0.000 1.317 40 D HN -0.054 8.316 8.370 0.028 0.017 0.497 41 E N 1.392 121.600 120.200 0.013 0.000 2.028 41 E HA 0.210 4.673 4.350 0.012 -0.105 0.275 41 E C -0.825 175.781 176.600 0.011 0.000 1.171 41 E CA -0.747 55.659 56.400 0.011 0.000 1.186 41 E CB -0.889 28.816 29.700 0.008 0.000 1.256 41 E HN 0.377 8.744 8.360 0.012 0.000 0.474 42 E N 2.838 123.046 120.200 0.012 0.000 2.214 42 E HA 0.447 4.802 4.350 0.009 0.000 0.274 42 E C -2.468 174.140 176.600 0.013 0.000 0.977 42 E CA -3.688 52.719 56.400 0.011 0.000 0.827 42 E CB 1.443 31.150 29.700 0.012 0.000 1.130 42 E HN -0.369 7.955 8.360 0.014 0.044 0.394 43 P HA 0.097 4.530 4.420 0.021 0.000 0.282 43 P C -1.499 175.814 177.300 0.023 0.000 1.259 43 P CA -0.779 62.332 63.100 0.017 0.000 0.826 43 P CB 1.430 33.137 31.700 0.011 0.000 1.064 44 I N -1.681 118.911 120.570 0.035 0.000 4.061 44 I HA 0.286 4.477 4.170 0.036 0.000 0.254 44 I C 0.597 176.759 176.117 0.075 0.000 1.038 44 I CA -1.144 60.183 61.300 0.044 0.000 1.945 44 I CB 0.003 38.027 38.000 0.039 0.000 1.592 44 I HN 0.387 8.521 8.210 0.040 0.100 0.449 45 A N 1.281 124.159 122.820 0.098 0.000 2.404 45 A HA -0.057 4.381 4.320 0.198 0.000 0.258 45 A C 0.829 178.578 177.584 0.274 0.000 1.644 45 A CA 0.540 52.684 52.037 0.178 0.000 0.847 45 A CB 0.276 19.350 19.000 0.124 0.000 1.473 45 A HN -0.676 7.519 8.150 0.075 0.000 0.602 46 F N -1.118 118.833 119.950 0.001 0.000 2.325 46 F HA -0.163 4.364 4.527 0.001 0.000 0.299 46 F C 0.860 176.661 175.800 0.001 0.000 1.090 46 F CA 1.008 59.008 58.000 0.001 0.000 1.392 46 F CB 0.316 39.316 39.000 0.001 0.000 1.053 46 F HN -0.061 8.504 8.300 0.442 0.000 0.521 47 G N -4.702 104.209 108.800 0.185 0.000 4.250 47 G HA2 -0.072 3.931 3.960 0.071 0.000 0.242 47 G HA3 -0.072 3.946 3.960 0.096 0.000 0.242 47 G C -1.609 173.331 174.900 0.067 0.000 1.075 47 G CA -0.098 45.060 45.100 0.098 0.000 0.846 47 G HN -0.088 8.297 8.290 0.196 0.023 0.445 48 L N 0.980 122.246 121.223 0.071 0.000 2.268 48 L HA 0.209 4.572 4.340 0.038 0.000 0.289 48 L C -1.461 175.432 176.870 0.039 0.000 1.064 48 L CA -0.881 53.987 54.840 0.047 0.000 0.824 48 L CB -0.108 41.976 42.059 0.042 0.000 1.202 48 L HN -0.569 7.719 8.230 0.098 0.000 0.433 49 V N 5.366 125.297 119.914 0.029 0.000 2.432 49 V HA -0.014 4.186 4.120 0.024 -0.065 0.275 49 V C -0.845 175.261 176.094 0.020 0.000 1.043 49 V CA -0.153 62.160 62.300 0.023 0.000 0.925 49 V CB 1.083 32.917 31.823 0.018 0.000 0.985 49 V HN 0.031 8.238 8.190 0.027 0.000 0.466 50 A N 7.361 130.192 122.820 0.019 0.000 2.252 50 A HA 0.551 4.977 4.320 0.016 -0.096 0.305 50 A C -2.223 175.370 177.584 0.015 0.000 1.097 50 A CA -1.897 50.151 52.037 0.017 0.000 0.849 50 A CB 2.630 21.640 19.000 0.017 0.000 1.142 50 A HN 0.742 8.905 8.150 0.020 0.000 0.499 51 L N -2.323 118.909 121.223 0.015 0.000 2.343 51 L HA 0.772 5.495 4.340 0.016 -0.373 0.278 51 L C -1.032 175.848 176.870 0.018 0.000 0.996 51 L CA -1.271 53.579 54.840 0.016 0.000 0.831 51 L CB 2.026 44.094 42.059 0.014 0.000 1.232 51 L HN 0.312 8.551 8.230 0.015 0.000 0.413 52 N N 5.608 124.320 118.700 0.021 0.000 2.555 52 N HA 0.123 5.042 4.740 0.020 -0.167 0.244 52 N C -0.681 174.849 175.510 0.033 0.000 1.114 52 N CA -0.199 52.865 53.050 0.024 0.000 0.963 52 N CB 0.239 38.740 38.487 0.023 0.000 1.276 52 N HN 0.409 8.730 8.380 0.021 0.071 0.510 53 V N 5.541 125.473 119.914 0.031 0.000 2.356 53 V HA 0.022 4.171 4.120 0.049 0.000 0.258 53 V C -0.745 175.379 176.094 0.049 0.000 1.065 53 V CA -0.272 62.052 62.300 0.041 0.000 0.935 53 V CB -1.572 30.269 31.823 0.030 0.000 1.061 53 V HN 0.712 8.916 8.190 0.024 0.000 0.484 54 M N 8.650 128.299 119.600 0.081 0.000 2.197 54 M HA 0.493 5.172 4.480 0.021 -0.187 0.305 54 M C -0.764 175.600 176.300 0.107 0.000 1.162 54 M CA 0.414 55.755 55.300 0.069 0.000 1.099 54 M CB 2.327 34.964 32.600 0.061 0.000 1.430 54 M HN -0.149 8.205 8.290 0.106 0.000 0.481 55 V N -6.125 113.814 119.914 0.041 0.000 2.760 55 V HA 0.542 4.698 4.120 0.128 0.041 0.309 55 V C -2.570 173.535 176.094 0.017 0.000 1.077 55 V CA -2.171 60.167 62.300 0.063 0.000 0.910 55 V CB 2.957 34.799 31.823 0.031 0.000 1.008 55 V HN 0.323 8.494 8.190 -0.032 0.000 0.424 56 V N 3.404 123.371 119.914 0.087 0.000 2.364 56 V HA 0.210 4.322 4.120 -0.012 0.000 0.272 56 V C -0.578 175.537 176.094 0.035 0.000 1.036 56 V CA -0.969 61.370 62.300 0.064 0.000 0.880 56 V CB -0.373 31.556 31.823 0.177 0.000 0.991 56 V HN -0.418 7.851 8.190 0.132 0.000 0.460 57 V N -0.368 119.550 119.914 0.008 0.000 2.876 57 V HA 0.578 4.706 4.120 0.014 0.000 0.312 57 V C -1.637 174.459 176.094 0.003 0.000 1.085 57 V CA -2.315 59.989 62.300 0.007 0.000 0.945 57 V CB 3.250 35.073 31.823 0.001 0.000 1.017 57 V HN 0.046 8.230 8.190 -0.011 0.000 0.428 58 G N 2.565 111.368 108.800 0.005 0.000 4.253 58 G HA2 -0.135 3.826 3.960 0.000 0.000 0.169 58 G HA3 -0.135 3.829 3.960 0.006 0.000 0.169 58 G C -0.333 174.569 174.900 0.004 0.000 1.295 58 G CA 1.402 46.504 45.100 0.004 0.000 1.021 58 G HN 0.147 8.442 8.290 0.007 0.000 0.381 59 D N 1.410 121.814 120.400 0.006 0.000 2.355 59 D HA 0.127 4.769 4.640 0.004 0.000 0.218 59 D C 0.795 177.098 176.300 0.005 0.000 1.004 59 D CA -0.483 53.520 54.000 0.005 0.000 0.880 59 D CB 0.167 40.971 40.800 0.006 0.000 0.911 59 D HN -0.150 8.225 8.370 0.008 0.000 0.528 60 A N -0.208 122.616 122.820 0.005 0.000 2.529 60 A HA -0.106 4.217 4.320 0.005 0.000 0.243 60 A C -0.329 177.257 177.584 0.003 0.000 1.781 60 A CA 0.652 52.692 52.037 0.005 0.000 0.877 60 A CB 0.797 19.801 19.000 0.006 0.000 1.601 60 A HN -0.221 7.938 8.150 0.006 -0.005 0.674 61 E N -2.816 117.385 120.200 0.003 0.000 2.391 61 E HA 0.122 4.473 4.350 0.001 0.000 0.256 61 E C 0.881 177.482 176.600 0.001 0.000 0.975 61 E CA -1.154 55.247 56.400 0.002 0.000 0.881 61 E CB 0.668 30.369 29.700 0.002 0.000 1.728 61 E HN 0.090 8.452 8.360 0.004 0.000 0.446 62 G N -1.532 107.269 108.800 0.001 0.000 3.210 62 G HA2 0.050 4.010 3.960 -0.000 0.000 0.220 62 G HA3 0.050 4.010 3.960 0.000 0.000 0.220 62 G C 0.755 175.655 174.900 0.001 0.000 1.200 62 G CA 0.083 45.184 45.100 0.000 0.000 0.834 62 G HN 0.310 8.601 8.290 0.001 0.000 0.524 63 G N 0.112 108.913 108.800 0.002 0.000 2.776 63 G HA2 -0.226 3.736 3.960 0.002 0.000 0.209 63 G HA3 -0.226 3.736 3.960 0.003 0.000 0.209 63 G C 0.818 175.720 174.900 0.003 0.000 1.145 63 G CA 0.971 46.073 45.100 0.002 0.000 0.791 63 G HN 0.260 8.427 8.290 0.002 0.124 0.530 64 T N 0.136 114.692 114.554 0.003 0.000 3.163 64 T HA -0.206 4.147 4.350 0.004 0.000 0.260 64 T C 1.396 176.098 174.700 0.002 0.000 1.156 64 T CA 1.682 63.784 62.100 0.003 0.000 1.072 64 T CB -0.456 68.413 68.868 0.002 0.000 0.937 64 T HN -0.569 7.586 8.240 0.002 0.085 0.528 65 E N 1.663 121.864 120.200 0.002 0.000 2.267 65 E HA -0.372 3.978 4.350 0.001 0.000 0.197 65 E C 1.351 177.952 176.600 0.002 0.000 0.998 65 E CA 2.601 59.002 56.400 0.001 0.000 0.830 65 E CB -1.460 28.240 29.700 0.001 0.000 0.751 65 E HN -0.349 7.920 8.360 0.002 0.092 0.491 66 A N -0.664 122.157 122.820 0.003 0.000 2.024 66 A HA -0.214 4.303 4.320 0.003 -0.196 0.220 66 A C 1.482 179.068 177.584 0.003 0.000 1.164 66 A CA 2.494 54.533 52.037 0.003 0.000 0.643 66 A CB -0.673 18.329 19.000 0.004 0.000 0.806 66 A HN -0.630 7.477 8.150 0.003 0.044 0.451 67 A N -1.529 121.293 122.820 0.004 0.000 1.845 67 A HA -0.340 3.982 4.320 0.005 0.000 0.215 67 A C 1.926 179.512 177.584 0.003 0.000 1.195 67 A CA 2.943 54.983 52.037 0.004 0.000 0.616 67 A CB -0.747 18.256 19.000 0.004 0.000 0.832 67 A HN 0.107 8.106 8.150 0.003 0.152 0.443 68 E N -2.082 118.119 120.200 0.002 0.000 2.160 68 E HA -0.412 3.939 4.350 0.002 0.000 0.195 68 E C 2.392 178.993 176.600 0.002 0.000 0.991 68 E CA 2.846 59.247 56.400 0.002 0.000 0.810 68 E CB -0.554 29.146 29.700 0.001 0.000 0.742 68 E HN -0.280 8.081 8.360 0.002 0.000 0.466 69 E N -0.618 119.583 120.200 0.002 0.000 2.031 69 E HA -0.271 4.080 4.350 0.002 0.000 0.193 69 E C 3.041 179.643 176.600 0.002 0.000 0.994 69 E CA 2.757 59.158 56.400 0.002 0.000 0.800 69 E CB -0.005 29.696 29.700 0.002 0.000 0.752 69 E HN -0.598 7.652 8.360 0.002 0.112 0.447 70 S N 0.292 115.993 115.700 0.003 0.000 2.442 70 S HA -0.228 4.244 4.470 0.003 0.000 0.236 70 S C 2.488 177.090 174.600 0.003 0.000 1.007 70 S CA 3.042 61.244 58.200 0.003 0.000 0.965 70 S CB 0.048 63.251 63.200 0.004 0.000 0.773 70 S HN 0.087 8.399 8.310 0.003 0.000 0.504 71 L N 1.455 122.679 121.223 0.003 0.000 2.217 71 L HA -0.054 4.288 4.340 0.003 0.000 0.211 71 L C 2.152 179.023 176.870 0.002 0.000 1.107 71 L CA 0.991 55.833 54.840 0.003 0.000 0.783 71 L CB -1.584 40.477 42.059 0.003 0.000 0.919 71 L HN -0.125 7.933 8.230 0.003 0.174 0.442 72 S N -0.167 115.534 115.700 0.002 0.000 2.500 72 S HA -0.139 4.332 4.470 0.001 0.000 0.239 72 S C 0.259 174.860 174.600 0.001 0.000 0.989 72 S CA 2.303 60.504 58.200 0.001 0.000 0.951 72 S CB 0.267 63.468 63.200 0.001 0.000 0.759 72 S HN -0.314 7.853 8.310 0.002 0.145 0.523 73 G N -1.624 107.177 108.800 0.002 0.000 5.129 73 G HA2 0.173 4.134 3.960 0.001 0.000 0.253 73 G HA3 0.173 4.134 3.960 0.002 0.000 0.253 73 G C -1.238 173.663 174.900 0.002 0.000 0.912 73 G CA -0.508 44.593 45.100 0.002 0.000 0.729 73 G HN -0.677 7.428 8.290 0.002 0.187 0.373 74 I N 0.674 121.246 120.570 0.002 0.000 3.080 74 I HA -0.095 4.056 4.170 0.003 0.021 0.213 74 I C -0.706 175.413 176.117 0.003 0.000 1.298 74 I CA -0.797 60.504 61.300 0.003 0.000 0.726 74 I CB 1.686 39.688 38.000 0.004 0.000 1.751 74 I HN -0.904 7.188 8.210 0.002 0.119 0.957 75 E N 0.924 121.126 120.200 0.004 0.000 2.351 75 E HA -0.223 4.128 4.350 0.003 0.000 0.241 75 E C 0.465 177.066 176.600 0.003 0.000 1.243 75 E CA 0.926 57.328 56.400 0.003 0.000 0.963 75 E CB -1.525 28.177 29.700 0.005 0.000 1.042 75 E HN 0.307 8.670 8.360 0.004 0.000 0.468 76 G N 3.256 112.057 108.800 0.002 0.000 2.448 76 G HA2 -0.216 3.745 3.960 0.001 0.000 0.219 76 G HA3 -0.216 3.745 3.960 0.001 0.000 0.219 76 G C 0.486 175.387 174.900 0.001 0.000 1.127 76 G CA 1.337 46.438 45.100 0.001 0.000 0.766 76 G HN -0.059 8.232 8.290 0.002 0.000 0.552 77 V N -0.627 119.287 119.914 0.001 0.000 2.599 77 V HA 0.162 4.282 4.120 -0.000 0.000 0.245 77 V C -0.852 175.244 176.094 0.002 0.000 1.046 77 V CA 0.773 63.074 62.300 0.001 0.000 1.065 77 V CB 0.498 32.321 31.823 0.001 0.000 0.703 77 V HN -0.404 7.755 8.190 0.002 0.032 0.464 78 S N 0.289 115.991 115.700 0.004 0.000 2.835 78 S HA 0.129 4.746 4.470 0.006 -0.144 0.286 78 S C -1.199 173.404 174.600 0.006 0.000 1.194 78 S CA -0.526 57.678 58.200 0.006 0.000 1.031 78 S CB -1.151 62.053 63.200 0.007 0.000 1.216 78 S HN -0.292 7.949 8.310 0.004 0.071 0.502 79 N N 4.935 123.638 118.700 0.005 0.000 2.520 79 N HA -0.076 4.667 4.740 0.005 0.000 0.273 79 N C -0.566 174.949 175.510 0.007 0.000 1.155 79 N CA 0.439 53.492 53.050 0.005 0.000 0.967 79 N CB 1.493 39.983 38.487 0.005 0.000 1.092 79 N HN -0.550 7.834 8.380 0.005 0.000 0.457 80 I N 2.387 122.961 120.570 0.007 0.000 2.498 80 I HA 0.158 4.528 4.170 0.009 -0.194 0.301 80 I C 0.153 176.274 176.117 0.007 0.000 0.984 80 I CA -0.960 60.345 61.300 0.008 0.000 1.204 80 I CB 2.286 40.291 38.000 0.007 0.000 1.362 80 I HN 0.267 8.480 8.210 0.006 0.000 0.471 81 E N 6.554 126.758 120.200 0.008 0.000 1.979 81 E HA 0.035 4.389 4.350 0.006 0.000 0.285 81 E C -0.363 176.240 176.600 0.005 0.000 1.188 81 E CA -0.683 55.721 56.400 0.007 0.000 1.214 81 E CB -0.827 28.878 29.700 0.008 0.000 1.210 81 E HN 0.718 8.955 8.360 0.009 0.128 0.477 82 V N 7.468 127.384 119.914 0.004 0.000 2.743 82 V HA -0.018 4.103 4.120 0.003 0.000 0.356 82 V C -0.260 175.834 176.094 0.001 0.000 1.594 82 V CA 0.270 62.571 62.300 0.003 0.000 1.652 82 V CB -2.100 29.724 31.823 0.003 0.000 1.389 82 V HN 0.008 8.147 8.190 0.004 0.053 0.514 83 T N 0.900 115.454 114.554 0.001 0.000 3.087 83 T HA 0.089 4.438 4.350 -0.002 0.000 0.283 83 T C -0.505 174.194 174.700 -0.003 0.000 0.956 83 T CA -0.030 62.070 62.100 -0.001 0.000 0.894 83 T CB 1.561 70.429 68.868 0.000 0.000 1.160 83 T HN -0.037 8.105 8.240 0.002 0.099 0.532 84 D N 3.265 123.663 120.400 -0.003 0.000 2.255 84 D HA 0.157 4.793 4.640 -0.006 0.000 0.249 84 D C -1.600 174.692 176.300 -0.012 0.000 1.078 84 D CA 1.042 55.038 54.000 -0.006 0.000 0.896 84 D CB 1.435 42.232 40.800 -0.004 0.000 1.194 84 D HN -0.580 7.789 8.370 -0.002 0.000 0.429 85 V N 0.531 120.435 119.914 -0.017 0.000 3.147 85 V HA 0.086 4.188 4.120 -0.029 0.000 0.306 85 V C -1.351 174.724 176.094 -0.032 0.000 1.209 85 V CA -1.325 60.960 62.300 -0.025 0.000 1.023 85 V CB 3.518 35.329 31.823 -0.020 0.000 1.059 85 V HN 0.188 8.370 8.190 -0.014 0.000 0.435 86 R N 4.428 124.901 120.500 -0.045 0.000 2.855 86 R HA 0.271 4.588 4.340 -0.038 0.000 0.261 86 R C -1.561 174.707 176.300 -0.053 0.000 1.826 86 R CA -0.774 55.294 56.100 -0.052 0.000 1.435 86 R CB 1.583 31.837 30.300 -0.076 0.000 1.383 86 R HN 0.322 8.563 8.270 -0.049 0.000 0.583 87 R N 3.445 123.924 120.500 -0.036 0.000 2.609 87 R HA -0.056 4.263 4.340 -0.034 0.000 0.271 87 R C -1.012 175.271 176.300 -0.028 0.000 1.403 87 R CA -0.150 55.932 56.100 -0.030 0.000 1.138 87 R CB -0.355 29.932 30.300 -0.021 0.000 1.142 87 R HN 0.281 8.534 8.270 -0.029 0.000 0.559 88 L N 6.626 127.829 121.223 -0.034 0.000 2.395 88 L HA 0.018 4.345 4.340 -0.021 0.000 0.268 88 L C -1.359 175.501 176.870 -0.016 0.000 1.223 88 L CA -0.294 54.531 54.840 -0.026 0.000 1.093 88 L CB -1.406 40.634 42.059 -0.031 0.000 1.349 88 L HN -0.097 8.107 8.230 -0.044 0.000 0.427 89 M N 0.000 119.592 119.600 -0.013 0.000 2.572 89 M HA 0.000 4.475 4.480 -0.008 0.000 0.227 89 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 89 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 89 M HN 0.000 8.255 8.290 -0.013 0.027 0.411