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 1af8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MATLLTTDDL RRALVECAGE TDGTDLSGDF LDLRFEDIGY DSLALMETAA DATA SEQUENCE RLESRYGVSI PDDVAGRVDT PRELLDLING ALAEAA 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 0.002 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 A N -0.147 122.677 122.820 0.007 0.000 2.539 2 A HA 0.256 4.583 4.320 0.012 0.000 0.296 2 A C -1.457 176.136 177.584 0.015 0.000 1.073 2 A CA 0.459 52.503 52.037 0.011 0.000 0.700 2 A CB 1.289 20.296 19.000 0.011 0.000 1.296 2 A HN -0.221 7.932 8.150 0.006 0.000 0.405 3 T N 1.172 115.738 114.554 0.020 0.000 4.143 3 T HA 0.100 4.465 4.350 0.024 0.000 0.306 3 T C -0.231 174.486 174.700 0.029 0.000 0.925 3 T CA 0.266 62.380 62.100 0.023 0.000 1.014 3 T CB -0.315 68.564 68.868 0.018 0.000 1.115 3 T HN 0.026 8.278 8.240 0.020 0.000 0.464 4 L N 0.274 121.518 121.223 0.035 0.000 2.062 4 L HA 0.014 4.376 4.340 0.037 0.000 0.202 4 L C -0.011 176.894 176.870 0.058 0.000 1.079 4 L CA 1.733 56.599 54.840 0.044 0.000 0.755 4 L CB 0.641 42.732 42.059 0.052 0.000 0.913 4 L HN -0.175 8.287 8.230 0.034 -0.212 0.445 5 L N -2.993 118.274 121.223 0.074 0.000 2.454 5 L HA 0.125 4.525 4.340 0.100 0.000 0.256 5 L C -1.209 175.706 176.870 0.076 0.000 1.136 5 L CA -0.287 54.611 54.840 0.096 0.000 0.804 5 L CB 1.811 43.950 42.059 0.133 0.000 1.181 5 L HN -0.798 7.704 8.230 0.068 -0.231 0.469 6 T N -5.856 108.750 114.554 0.087 0.000 2.901 6 T HA 0.200 4.591 4.350 0.069 0.000 0.293 6 T C 0.344 175.108 174.700 0.108 0.000 1.084 6 T CA -2.509 59.639 62.100 0.079 0.000 1.008 6 T CB 2.622 71.528 68.868 0.062 0.000 1.170 6 T HN -0.443 7.859 8.240 0.103 0.000 0.509 7 T N 2.890 117.517 114.554 0.123 0.000 2.720 7 T HA -0.359 4.120 4.350 0.216 0.000 0.268 7 T C 1.328 176.163 174.700 0.225 0.000 1.037 7 T CA 4.533 66.760 62.100 0.212 0.000 1.144 7 T CB -0.409 68.606 68.868 0.246 0.000 0.864 7 T HN 0.274 8.574 8.240 0.101 0.000 0.444 8 D N -2.177 118.285 120.400 0.105 0.000 2.218 8 D HA -0.242 4.359 4.640 -0.066 0.000 0.204 8 D C 1.982 178.311 176.300 0.048 0.000 0.976 8 D CA 3.139 57.149 54.000 0.018 0.000 0.853 8 D CB -0.807 39.989 40.800 -0.008 0.000 0.939 8 D HN 0.197 8.621 8.370 0.090 0.000 0.481 9 D N -0.212 120.242 120.400 0.090 0.000 2.097 9 D HA -0.216 4.473 4.640 0.082 0.000 0.195 9 D C 1.900 178.290 176.300 0.151 0.000 0.989 9 D CA 3.141 57.208 54.000 0.111 0.000 0.827 9 D CB 0.127 41.007 40.800 0.134 0.000 0.966 9 D HN -0.814 7.468 8.370 0.096 0.146 0.456 10 L N -2.491 118.841 121.223 0.181 0.000 2.131 10 L HA -0.240 4.211 4.340 0.184 0.000 0.210 10 L C 1.737 178.739 176.870 0.221 0.000 1.092 10 L CA 3.091 58.054 54.840 0.205 0.000 0.759 10 L CB -0.675 41.510 42.059 0.210 0.000 0.903 10 L HN -0.666 7.673 8.230 0.181 0.000 0.435 11 R N -0.945 119.674 120.500 0.200 0.000 2.080 11 R HA -0.480 3.979 4.340 0.198 0.000 0.236 11 R C 2.320 178.645 176.300 0.042 0.000 1.137 11 R CA 3.957 60.104 56.100 0.080 0.000 0.943 11 R CB -0.123 30.053 30.300 -0.207 0.000 0.846 11 R HN -0.460 7.813 8.270 0.190 0.111 0.431 12 R N -1.949 118.572 120.500 0.036 0.000 2.081 12 R HA -0.305 4.039 4.340 0.006 0.000 0.235 12 R C 2.234 178.572 176.300 0.063 0.000 1.131 12 R CA 3.111 59.230 56.100 0.032 0.000 0.960 12 R CB -0.164 30.154 30.300 0.030 0.000 0.856 12 R HN -0.519 7.774 8.270 0.038 0.000 0.436 13 A N -1.569 121.315 122.820 0.106 0.000 1.972 13 A HA -0.185 4.210 4.320 0.125 0.000 0.219 13 A C 1.568 179.212 177.584 0.100 0.000 1.169 13 A CA 2.695 54.809 52.037 0.129 0.000 0.635 13 A CB -0.388 18.721 19.000 0.181 0.000 0.810 13 A HN -0.531 7.693 8.150 0.123 0.000 0.446 14 L N -3.709 117.568 121.223 0.089 0.000 2.375 14 L HA -0.143 4.223 4.340 0.043 0.000 0.215 14 L C 1.626 178.503 176.870 0.012 0.000 1.108 14 L CA 1.994 56.861 54.840 0.046 0.000 0.830 14 L CB 0.328 42.419 42.059 0.053 0.000 0.959 14 L HN -0.540 7.619 8.230 0.104 0.134 0.457 15 V N -0.424 119.501 119.914 0.019 0.000 2.667 15 V HA -0.380 3.733 4.120 -0.013 0.000 0.252 15 V C 1.315 177.416 176.094 0.013 0.000 1.065 15 V CA 2.825 65.126 62.300 0.002 0.000 1.083 15 V CB -0.487 31.332 31.823 -0.007 0.000 0.692 15 V HN -0.390 7.663 8.190 0.033 0.157 0.468 16 E N -1.518 118.699 120.200 0.030 0.000 2.160 16 E HA -0.269 4.097 4.350 0.026 0.000 0.195 16 E C 1.520 178.143 176.600 0.038 0.000 0.991 16 E CA 2.604 59.025 56.400 0.035 0.000 0.810 16 E CB -0.149 29.581 29.700 0.049 0.000 0.742 16 E HN -0.476 7.883 8.360 0.039 0.024 0.466 17 C N -2.412 116.916 119.300 0.046 0.000 2.486 17 C HA -0.124 4.375 4.460 0.064 0.000 0.279 17 C C -0.112 174.906 174.990 0.047 0.000 1.302 17 C CA 1.695 60.752 59.018 0.064 0.000 1.720 17 C CB 1.248 29.057 27.740 0.116 0.000 2.030 17 C HN -0.776 7.454 8.230 0.042 0.025 0.490 18 A N 0.164 122.996 122.820 0.019 0.000 2.815 18 A HA 0.334 4.664 4.320 0.017 0.000 0.318 18 A C -0.030 177.551 177.584 -0.005 0.000 1.186 18 A CA -0.671 51.370 52.037 0.007 0.000 0.754 18 A CB -0.013 18.982 19.000 -0.010 0.000 1.151 18 A HN -0.795 7.282 8.150 0.008 0.078 0.452 19 G N 1.102 109.903 108.800 0.001 0.000 2.434 19 G HA2 -0.220 3.788 3.960 -0.008 0.000 0.214 19 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.214 19 G C -0.490 174.404 174.900 -0.009 0.000 1.202 19 G CA 0.734 45.831 45.100 -0.004 0.000 0.788 19 G HN 0.275 8.569 8.290 0.007 0.000 0.539 20 E N -0.031 120.166 120.200 -0.005 0.000 2.313 20 E HA 0.101 4.446 4.350 -0.009 0.000 0.276 20 E C -0.630 175.965 176.600 -0.007 0.000 1.031 20 E CA 0.548 56.945 56.400 -0.006 0.000 0.857 20 E CB 0.187 29.885 29.700 -0.003 0.000 1.040 20 E HN -0.426 7.933 8.360 -0.001 0.000 0.408 21 T N 3.938 118.486 114.554 -0.010 0.000 4.252 21 T HA 0.028 4.374 4.350 -0.006 0.000 0.395 21 T C -0.977 173.717 174.700 -0.009 0.000 1.131 21 T CA 0.079 62.173 62.100 -0.010 0.000 1.087 21 T CB 0.372 69.231 68.868 -0.015 0.000 1.218 21 T HN -0.043 8.191 8.240 -0.010 0.000 0.470 22 D N 7.423 127.820 120.400 -0.006 0.000 2.561 22 D HA 0.179 4.815 4.640 -0.007 0.000 0.232 22 D C -0.531 175.767 176.300 -0.003 0.000 1.198 22 D CA 0.079 54.076 54.000 -0.005 0.000 0.826 22 D CB -0.381 40.417 40.800 -0.003 0.000 0.992 22 D HN 0.282 8.650 8.370 -0.004 0.000 0.490 23 G N 0.401 109.199 108.800 -0.004 0.000 3.598 23 G HA2 0.261 4.222 3.960 0.002 0.000 0.320 23 G HA3 0.261 4.222 3.960 0.000 0.000 0.320 23 G C -1.696 173.205 174.900 0.001 0.000 1.560 23 G CA 0.520 45.620 45.100 -0.000 0.000 0.904 23 G HN -0.604 7.582 8.290 -0.006 0.100 0.489 24 T N 1.935 116.492 114.554 0.004 0.000 3.435 24 T HA 0.192 4.555 4.350 0.021 0.000 0.344 24 T C -1.246 173.465 174.700 0.017 0.000 1.211 24 T CA -0.212 61.895 62.100 0.013 0.000 1.104 24 T CB 2.349 71.219 68.868 0.003 0.000 1.196 24 T HN -0.635 7.607 8.240 0.003 0.000 0.471 25 D N 8.152 128.574 120.400 0.036 0.000 2.563 25 D HA 0.175 4.829 4.640 0.023 0.000 0.222 25 D C -0.436 175.894 176.300 0.050 0.000 1.145 25 D CA 0.463 54.485 54.000 0.038 0.000 1.001 25 D CB -0.562 40.264 40.800 0.044 0.000 1.049 25 D HN 0.434 8.832 8.370 0.047 0.000 0.515 26 L N 1.008 122.241 121.223 0.016 0.000 2.928 26 L HA 0.276 4.622 4.340 0.011 0.000 0.236 26 L C -0.023 176.841 176.870 -0.009 0.000 1.290 26 L CA -0.415 54.418 54.840 -0.012 0.000 1.099 26 L CB -1.168 40.849 42.059 -0.070 0.000 1.437 26 L HN -0.366 7.830 8.230 0.004 0.036 0.493 27 S N -1.597 114.112 115.700 0.015 0.000 2.809 27 S HA 0.145 4.616 4.470 0.003 0.000 0.248 27 S C 0.053 174.669 174.600 0.026 0.000 1.071 27 S CA -0.046 58.161 58.200 0.012 0.000 1.059 27 S CB 0.172 63.377 63.200 0.008 0.000 0.923 27 S HN -0.163 8.066 8.310 0.030 0.099 0.516 28 G N 0.986 109.813 108.800 0.045 0.000 4.073 28 G HA2 0.013 3.999 3.960 0.043 0.000 0.183 28 G HA3 0.013 4.000 3.960 0.046 0.000 0.183 28 G C -1.151 173.802 174.900 0.089 0.000 0.873 28 G CA 0.352 45.484 45.100 0.053 0.000 0.937 28 G HN 0.150 8.413 8.290 0.055 0.060 0.344 29 D N -1.377 119.102 120.400 0.131 0.000 2.798 29 D HA 0.217 5.040 4.640 0.304 0.000 0.265 29 D C -2.282 174.205 176.300 0.311 0.000 1.223 29 D CA 0.053 54.182 54.000 0.215 0.000 0.743 29 D CB 2.666 43.528 40.800 0.104 0.000 1.276 29 D HN -0.756 7.683 8.370 0.115 0.000 0.421 30 F N -3.083 116.874 119.950 0.011 0.000 2.875 30 F HA 0.357 4.891 4.527 0.012 0.000 0.334 30 F C -2.194 173.624 175.800 0.030 0.000 1.228 30 F CA -1.031 56.979 58.000 0.015 0.000 1.094 30 F CB 0.554 39.561 39.000 0.011 0.000 1.239 30 F HN -0.084 8.407 8.300 0.318 0.000 0.509 31 L N -1.466 119.510 121.223 -0.412 0.000 2.685 31 L HA 0.145 4.217 4.340 -0.447 0.000 0.235 31 L C 1.414 178.179 176.870 -0.175 0.000 1.070 31 L CA 0.703 55.294 54.840 -0.417 0.000 0.888 31 L CB 1.146 42.913 42.059 -0.487 0.000 1.203 31 L HN -0.692 7.657 8.230 -0.222 -0.252 0.499 32 D N 0.475 120.814 120.400 -0.102 0.000 2.182 32 D HA -0.235 4.369 4.640 -0.061 0.000 0.201 32 D C 0.053 176.337 176.300 -0.026 0.000 0.986 32 D CA 2.987 56.956 54.000 -0.052 0.000 0.847 32 D CB 0.232 41.019 40.800 -0.022 0.000 0.942 32 D HN -0.647 7.834 8.370 -0.092 -0.166 0.467 33 L N -2.859 118.358 121.223 -0.009 0.000 2.490 33 L HA 0.132 4.488 4.340 0.027 0.000 0.261 33 L C -1.474 175.421 176.870 0.041 0.000 1.232 33 L CA -0.437 54.416 54.840 0.021 0.000 0.892 33 L CB 0.240 42.312 42.059 0.022 0.000 1.085 33 L HN -0.340 7.861 8.230 -0.016 0.020 0.491 34 R N 0.789 121.335 120.500 0.077 0.000 2.197 34 R HA 0.071 4.441 4.340 0.050 0.000 0.188 34 R C 0.972 177.346 176.300 0.123 0.000 1.015 34 R CA 1.716 57.880 56.100 0.106 0.000 1.132 34 R CB 1.450 31.840 30.300 0.151 0.000 1.134 34 R HN -0.028 8.294 8.270 0.085 0.000 0.560 35 F N -1.956 117.958 119.950 -0.060 0.000 2.293 35 F HA -0.111 4.401 4.527 -0.024 0.000 0.297 35 F C 1.622 177.436 175.800 0.023 0.000 1.089 35 F CA 2.629 60.622 58.000 -0.011 0.000 1.377 35 F CB -0.262 38.746 39.000 0.014 0.000 1.051 35 F HN 0.048 8.653 8.300 0.508 0.000 0.511 36 E N -1.383 118.933 120.200 0.193 0.000 2.112 36 E HA -0.307 4.116 4.350 0.120 0.000 0.190 36 E C 0.541 177.184 176.600 0.071 0.000 0.979 36 E CA 2.328 58.795 56.400 0.112 0.000 0.814 36 E CB -0.318 29.426 29.700 0.074 0.000 0.762 36 E HN 0.074 8.551 8.360 0.195 0.000 0.460 37 D N -1.364 119.068 120.400 0.053 0.000 2.088 37 D HA -0.178 4.479 4.640 0.030 0.000 0.191 37 D C 0.474 176.787 176.300 0.021 0.000 0.992 37 D CA 1.995 56.012 54.000 0.029 0.000 0.831 37 D CB 0.307 41.117 40.800 0.017 0.000 0.973 37 D HN -0.311 8.098 8.370 0.064 0.000 0.447 38 I N -1.705 118.860 120.570 -0.009 0.000 2.945 38 I HA 0.122 4.303 4.170 0.018 0.000 0.292 38 I C 0.237 176.410 176.117 0.094 0.000 1.093 38 I CA -0.825 60.475 61.300 0.000 0.000 1.336 38 I CB 1.719 39.634 38.000 -0.142 0.000 1.435 38 I HN -0.706 7.481 8.210 -0.038 0.000 0.593 39 G N 4.373 113.269 108.800 0.161 0.000 3.101 39 G HA2 -0.010 4.016 3.960 0.111 0.000 0.272 39 G HA3 -0.010 4.009 3.960 0.099 0.000 0.272 39 G C -1.215 173.824 174.900 0.231 0.000 0.801 39 G CA -0.011 45.180 45.100 0.151 0.000 1.978 39 G HN 0.329 8.709 8.290 0.150 0.000 0.591 40 Y N 4.531 124.789 120.300 -0.070 0.000 2.915 40 Y HA 0.094 4.587 4.550 -0.095 0.000 0.350 40 Y C -1.264 174.635 175.900 -0.001 0.000 1.061 40 Y CA -1.717 56.318 58.100 -0.110 0.000 1.179 40 Y CB -0.653 37.600 38.460 -0.345 0.000 1.180 40 Y HN -0.528 7.857 8.280 0.250 0.045 0.605 41 D N 0.316 120.751 120.400 0.058 0.000 2.361 41 D HA -0.078 4.634 4.640 0.119 0.000 0.239 41 D C 0.568 176.919 176.300 0.085 0.000 1.200 41 D CA -0.109 53.936 54.000 0.076 0.000 0.915 41 D CB 1.598 42.414 40.800 0.027 0.000 1.170 41 D HN -0.430 7.932 8.370 -0.013 0.000 0.444 42 S N -1.880 113.878 115.700 0.097 0.000 2.500 42 S HA -0.264 4.293 4.470 0.146 0.000 0.239 42 S C 0.540 175.166 174.600 0.044 0.000 0.989 42 S CA 2.320 60.575 58.200 0.092 0.000 0.951 42 S CB -0.073 63.166 63.200 0.066 0.000 0.759 42 S HN 0.447 8.810 8.310 0.088 0.000 0.523 43 L N -2.670 118.562 121.223 0.015 0.000 2.375 43 L HA -0.051 4.289 4.340 -0.001 0.000 0.215 43 L C 0.703 177.551 176.870 -0.037 0.000 1.108 43 L CA 1.587 56.422 54.840 -0.008 0.000 0.830 43 L CB 0.346 42.397 42.059 -0.012 0.000 0.959 43 L HN -0.705 7.612 8.230 0.016 -0.078 0.457 44 A N -0.694 122.084 122.820 -0.072 0.000 1.887 44 A HA 0.073 4.320 4.320 -0.123 0.000 0.210 44 A C 1.730 179.217 177.584 -0.162 0.000 1.221 44 A CA 2.641 54.588 52.037 -0.150 0.000 0.635 44 A CB 0.005 18.848 19.000 -0.262 0.000 0.881 44 A HN -0.475 7.665 8.150 -0.056 -0.024 0.456 45 L N -4.009 117.136 121.223 -0.130 0.000 2.551 45 L HA -0.079 4.205 4.340 -0.094 0.000 0.228 45 L C 1.603 178.501 176.870 0.047 0.000 1.153 45 L CA 1.965 56.790 54.840 -0.024 0.000 0.851 45 L CB -0.978 41.178 42.059 0.161 0.000 0.959 45 L HN -0.431 7.738 8.230 -0.102 0.000 0.451 46 M N 0.990 120.604 119.600 0.024 0.000 2.126 46 M HA -0.500 4.010 4.480 0.050 0.000 0.259 46 M C 1.594 177.905 176.300 0.019 0.000 1.073 46 M CA 4.700 60.018 55.300 0.029 0.000 1.103 46 M CB -0.326 32.282 32.600 0.014 0.000 1.284 46 M HN -0.489 7.732 8.290 0.001 0.069 0.420 47 E N -3.458 116.742 120.200 0.000 0.000 2.153 47 E HA -0.338 4.015 4.350 0.006 0.000 0.194 47 E C 2.443 179.049 176.600 0.009 0.000 0.988 47 E CA 3.289 59.689 56.400 0.001 0.000 0.811 47 E CB -0.586 29.108 29.700 -0.011 0.000 0.746 47 E HN 0.361 8.714 8.360 -0.012 0.000 0.466 48 T N 1.383 115.941 114.554 0.006 0.000 2.720 48 T HA -0.365 3.998 4.350 0.021 0.000 0.268 48 T C 1.659 176.389 174.700 0.050 0.000 1.037 48 T CA 4.502 66.618 62.100 0.026 0.000 1.144 48 T CB -0.491 68.395 68.868 0.030 0.000 0.864 48 T HN -0.632 7.583 8.240 -0.011 0.018 0.444 49 A N -0.428 122.425 122.820 0.055 0.000 2.016 49 A HA 0.001 4.353 4.320 0.053 0.000 0.217 49 A C 1.375 178.974 177.584 0.024 0.000 1.162 49 A CA 2.206 54.272 52.037 0.048 0.000 0.662 49 A CB -0.965 18.069 19.000 0.058 0.000 0.812 49 A HN -0.393 7.692 8.150 0.055 0.098 0.450 50 A N -1.256 121.578 122.820 0.023 0.000 1.940 50 A HA -0.263 4.131 4.320 0.012 -0.067 0.219 50 A C 1.770 179.370 177.584 0.027 0.000 1.176 50 A CA 2.664 54.712 52.037 0.018 0.000 0.631 50 A CB -0.500 18.509 19.000 0.015 0.000 0.814 50 A HN -0.410 7.625 8.150 0.026 0.130 0.446 51 R N -3.653 116.868 120.500 0.034 0.000 2.140 51 R HA -0.083 4.283 4.340 0.042 0.000 0.213 51 R C 2.084 178.425 176.300 0.069 0.000 1.059 51 R CA 1.954 58.081 56.100 0.045 0.000 1.000 51 R CB 0.243 30.567 30.300 0.039 0.000 0.910 51 R HN -0.633 7.641 8.270 0.032 0.015 0.455 52 L N -0.535 120.730 121.223 0.071 0.000 2.191 52 L HA -0.309 4.111 4.340 0.133 0.000 0.212 52 L C 0.420 177.380 176.870 0.150 0.000 1.103 52 L CA 3.002 57.907 54.840 0.108 0.000 0.769 52 L CB 0.247 42.354 42.059 0.080 0.000 0.908 52 L HN -0.453 7.725 8.230 0.055 0.085 0.438 53 E N -4.145 116.094 120.200 0.066 0.000 2.318 53 E HA -0.232 4.144 4.350 0.043 0.000 0.193 53 E C 2.260 178.951 176.600 0.151 0.000 0.998 53 E CA 2.024 58.463 56.400 0.064 0.000 0.859 53 E CB -0.837 28.845 29.700 -0.031 0.000 0.812 53 E HN -0.368 7.987 8.360 0.038 0.028 0.492 54 S N 0.498 116.264 115.700 0.109 0.000 2.420 54 S HA -0.326 4.188 4.470 0.073 0.000 0.237 54 S C 0.961 175.622 174.600 0.102 0.000 1.023 54 S CA 3.342 61.595 58.200 0.088 0.000 0.991 54 S CB -0.085 63.152 63.200 0.062 0.000 0.792 54 S HN -0.481 7.727 8.310 0.089 0.156 0.488 55 R N -2.463 118.122 120.500 0.141 0.000 2.173 55 R HA -0.089 4.283 4.340 0.054 0.000 0.208 55 R C 1.849 178.198 176.300 0.081 0.000 1.035 55 R CA 1.818 57.973 56.100 0.092 0.000 1.004 55 R CB -0.567 29.772 30.300 0.065 0.000 0.917 55 R HN -0.693 7.656 8.270 0.183 0.031 0.462 56 Y N -1.047 119.265 120.300 0.019 0.000 2.181 56 Y HA -0.318 4.243 4.550 0.018 0.000 0.288 56 Y C 1.096 177.005 175.900 0.015 0.000 1.146 56 Y CA 1.543 59.654 58.100 0.018 0.000 1.164 56 Y CB 0.020 38.493 38.460 0.022 0.000 0.982 56 Y HN -0.917 7.530 8.280 0.463 0.111 0.515 57 G N -3.814 105.090 108.800 0.173 0.000 2.258 57 G HA2 -0.422 3.583 3.960 0.074 0.000 0.233 57 G HA3 -0.422 3.582 3.960 0.072 0.000 0.233 57 G C -0.547 174.408 174.900 0.093 0.000 1.006 57 G CA -0.085 45.073 45.100 0.097 0.000 0.620 57 G HN -0.393 8.015 8.290 0.196 0.000 0.511 58 V N 0.338 120.328 119.914 0.127 0.000 3.747 58 V HA -0.173 3.988 4.120 0.069 0.000 0.299 58 V C 0.470 176.595 176.094 0.051 0.000 1.103 58 V CA 0.225 62.576 62.300 0.084 0.000 1.154 58 V CB 0.452 32.328 31.823 0.088 0.000 1.127 58 V HN -0.261 7.957 8.190 0.202 0.094 0.482 59 S N 0.724 116.442 115.700 0.030 0.000 2.695 59 S HA -0.164 4.319 4.470 0.021 0.000 0.250 59 S C -0.693 173.914 174.600 0.012 0.000 1.355 59 S CA 1.079 59.291 58.200 0.018 0.000 0.965 59 S CB 0.670 63.876 63.200 0.010 0.000 0.987 59 S HN 0.167 8.494 8.310 0.028 0.000 0.576 60 I N -5.610 114.964 120.570 0.007 0.000 2.697 60 I HA 0.458 5.060 4.170 0.001 -0.432 0.279 60 I C -1.856 174.258 176.117 -0.004 0.000 1.171 60 I CA -3.867 57.435 61.300 0.003 0.000 1.135 60 I CB 0.212 38.217 38.000 0.008 0.000 1.445 60 I HN -0.108 8.106 8.210 0.007 0.000 0.541 61 P HA 0.194 4.608 4.420 -0.011 0.000 0.238 61 P C -1.033 176.260 177.300 -0.013 0.000 1.794 61 P CA -0.638 62.453 63.100 -0.015 0.000 1.088 61 P CB -0.920 30.766 31.700 -0.024 0.000 1.923 62 D N 2.086 122.482 120.400 -0.006 0.000 2.333 62 D HA -0.181 4.459 4.640 0.000 0.000 0.208 62 D C 0.313 176.612 176.300 -0.001 0.000 0.984 62 D CA 2.398 56.398 54.000 -0.001 0.000 0.873 62 D CB 1.010 41.811 40.800 0.002 0.000 0.935 62 D HN -0.216 8.114 8.370 -0.004 0.037 0.521 63 D N -0.131 120.266 120.400 -0.004 0.000 2.113 63 D HA -0.224 4.415 4.640 -0.003 0.000 0.206 63 D C 2.048 178.343 176.300 -0.009 0.000 0.979 63 D CA 3.450 57.447 54.000 -0.005 0.000 0.862 63 D CB 0.241 41.037 40.800 -0.006 0.000 1.013 63 D HN -0.011 8.322 8.370 -0.006 0.034 0.455 64 V N -1.022 118.884 119.914 -0.014 0.000 2.343 64 V HA -0.317 3.790 4.120 -0.021 0.000 0.247 64 V C 0.312 176.391 176.094 -0.025 0.000 1.051 64 V CA 2.794 65.081 62.300 -0.021 0.000 1.036 64 V CB 0.137 31.945 31.823 -0.025 0.000 0.654 64 V HN -0.232 7.949 8.190 -0.014 0.000 0.451 65 A N -2.719 120.088 122.820 -0.022 0.000 1.968 65 A HA -0.260 4.038 4.320 -0.036 0.000 0.217 65 A C 2.306 179.894 177.584 0.007 0.000 1.169 65 A CA 2.291 54.316 52.037 -0.019 0.000 0.638 65 A CB -0.424 18.565 19.000 -0.019 0.000 0.812 65 A HN -0.618 7.520 8.150 -0.020 0.000 0.446 66 G N -2.127 106.678 108.800 0.009 0.000 2.422 66 G HA2 -0.290 3.693 3.960 0.037 0.000 0.218 66 G HA3 -0.290 3.825 3.960 0.015 -0.146 0.218 66 G C 0.011 174.927 174.900 0.026 0.000 1.146 66 G CA 1.242 46.356 45.100 0.023 0.000 0.769 66 G HN -0.672 7.409 8.290 0.001 0.210 0.547 67 R N -0.361 120.144 120.500 0.008 0.000 2.978 67 R HA 0.098 4.449 4.340 0.017 0.000 0.298 67 R C -1.047 175.245 176.300 -0.013 0.000 1.296 67 R CA -0.761 55.341 56.100 0.004 0.000 1.181 67 R CB -0.118 30.179 30.300 -0.005 0.000 1.348 67 R HN -0.658 7.597 8.270 -0.001 0.014 0.585 68 V N 1.114 121.020 119.914 -0.013 0.000 2.408 68 V HA -0.068 3.983 4.120 -0.114 0.000 0.267 68 V C -1.367 174.668 176.094 -0.099 0.000 1.047 68 V CA -0.378 61.866 62.300 -0.094 0.000 0.937 68 V CB 1.260 32.998 31.823 -0.143 0.000 0.999 68 V HN -0.674 7.432 8.190 0.022 0.097 0.472 69 D N 8.438 128.760 120.400 -0.130 0.000 2.262 69 D HA 0.148 4.806 4.640 0.030 0.000 0.212 69 D C 0.011 176.193 176.300 -0.197 0.000 0.964 69 D CA 1.686 55.641 54.000 -0.075 0.000 0.875 69 D CB 1.684 42.460 40.800 -0.040 0.000 0.996 69 D HN -0.014 8.275 8.370 -0.135 0.000 0.497 70 T N -1.768 112.586 114.554 -0.332 0.000 2.944 70 T HA 0.456 4.637 4.350 -0.283 0.000 0.284 70 T C -0.996 173.217 174.700 -0.811 0.000 1.010 70 T CA -2.996 58.863 62.100 -0.401 0.000 1.025 70 T CB 0.840 69.563 68.868 -0.242 0.000 1.079 70 T HN -0.897 7.333 8.240 -0.282 -0.158 0.516 71 P HA 0.068 3.754 4.420 -1.224 0.000 0.216 71 P C 1.053 178.133 177.300 -0.365 0.000 1.156 71 P CA 2.071 64.797 63.100 -0.623 0.000 0.855 71 P CB 0.334 31.956 31.700 -0.131 0.000 0.786 72 R N -0.575 119.744 120.500 -0.301 0.000 2.170 72 R HA -0.409 3.815 4.340 -0.193 0.000 0.242 72 R C 1.718 177.912 176.300 -0.177 0.000 1.145 72 R CA 3.279 59.251 56.100 -0.213 0.000 0.984 72 R CB -0.715 29.476 30.300 -0.182 0.000 0.869 72 R HN 0.497 8.584 8.270 -0.305 0.000 0.455 73 E N -1.447 118.617 120.200 -0.226 0.000 2.077 73 E HA -0.315 3.953 4.350 -0.136 0.000 0.193 73 E C 1.832 178.339 176.600 -0.155 0.000 0.989 73 E CA 2.776 59.066 56.400 -0.183 0.000 0.800 73 E CB -0.518 29.053 29.700 -0.214 0.000 0.746 73 E HN -0.037 8.107 8.360 -0.295 0.038 0.452 74 L N -0.725 120.384 121.223 -0.191 0.000 2.042 74 L HA -0.365 3.918 4.340 -0.096 0.000 0.210 74 L C 1.296 178.124 176.870 -0.070 0.000 1.076 74 L CA 3.214 57.989 54.840 -0.107 0.000 0.749 74 L CB -0.297 41.736 42.059 -0.043 0.000 0.893 74 L HN -0.485 7.483 8.230 -0.295 0.085 0.432 75 L N -0.885 120.305 121.223 -0.056 0.000 1.970 75 L HA -0.472 3.867 4.340 -0.002 0.000 0.212 75 L C 1.301 178.153 176.870 -0.029 0.000 1.071 75 L CA 3.811 58.639 54.840 -0.020 0.000 0.751 75 L CB -0.318 41.742 42.059 0.002 0.000 0.889 75 L HN -0.735 7.447 8.230 -0.079 0.000 0.432 76 D N -1.479 118.895 120.400 -0.043 0.000 2.309 76 D HA -0.272 4.356 4.640 -0.020 0.000 0.212 76 D C 2.746 179.022 176.300 -0.040 0.000 0.968 76 D CA 3.242 57.220 54.000 -0.036 0.000 0.882 76 D CB -0.235 40.538 40.800 -0.045 0.000 0.918 76 D HN -0.471 7.863 8.370 -0.060 0.000 0.503 77 L N 0.817 122.007 121.223 -0.055 0.000 1.982 77 L HA -0.190 4.121 4.340 -0.048 0.000 0.206 77 L C 1.695 178.531 176.870 -0.057 0.000 1.078 77 L CA 3.065 57.871 54.840 -0.057 0.000 0.749 77 L CB -0.410 41.608 42.059 -0.068 0.000 0.894 77 L HN -0.433 7.577 8.230 -0.064 0.181 0.436 78 I N -1.510 119.009 120.570 -0.087 0.000 2.264 78 I HA -0.663 3.440 4.170 -0.112 0.000 0.248 78 I C 2.139 178.237 176.117 -0.031 0.000 1.111 78 I CA 4.046 65.278 61.300 -0.112 0.000 1.382 78 I CB -0.575 37.266 38.000 -0.266 0.000 1.060 78 I HN -0.407 7.744 8.210 -0.097 0.000 0.418 79 N N -0.360 118.334 118.700 -0.010 0.000 2.025 79 N HA -0.296 4.473 4.740 0.048 0.000 0.194 79 N C 2.408 177.927 175.510 0.015 0.000 1.044 79 N CA 3.734 56.796 53.050 0.021 0.000 0.851 79 N CB -0.176 38.321 38.487 0.017 0.000 1.036 79 N HN -0.269 8.079 8.380 -0.024 0.018 0.422 80 G N -2.004 106.797 108.800 0.000 0.000 2.448 80 G HA2 -0.228 3.735 3.960 0.005 0.000 0.219 80 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.219 80 G C 0.654 175.556 174.900 0.003 0.000 1.127 80 G CA 1.709 46.809 45.100 0.000 0.000 0.766 80 G HN -0.477 7.807 8.290 -0.009 0.000 0.552 81 A N 1.397 124.216 122.820 -0.001 0.000 2.014 81 A HA -0.224 4.097 4.320 0.001 0.000 0.218 81 A C 1.492 179.088 177.584 0.021 0.000 1.163 81 A CA 2.429 54.468 52.037 0.003 0.000 0.652 81 A CB -0.404 18.590 19.000 -0.010 0.000 0.808 81 A HN -0.312 7.705 8.150 -0.009 0.128 0.449 82 L N -1.352 119.892 121.223 0.035 0.000 2.131 82 L HA -0.301 4.072 4.340 0.056 0.000 0.206 82 L C 1.378 178.270 176.870 0.036 0.000 1.087 82 L CA 2.742 57.613 54.840 0.051 0.000 0.767 82 L CB -0.003 42.103 42.059 0.079 0.000 0.917 82 L HN -0.440 7.676 8.230 0.031 0.132 0.441 83 A N -1.280 121.557 122.820 0.028 0.000 1.902 83 A HA -0.315 4.018 4.320 0.022 0.000 0.217 83 A C 1.872 179.465 177.584 0.016 0.000 1.181 83 A CA 2.890 54.940 52.037 0.021 0.000 0.623 83 A CB -0.830 18.180 19.000 0.016 0.000 0.818 83 A HN -0.460 7.707 8.150 0.027 0.000 0.443 84 E N -2.154 118.054 120.200 0.014 0.000 2.158 84 E HA -0.158 4.198 4.350 0.009 0.000 0.191 84 E C 1.507 178.115 176.600 0.013 0.000 0.982 84 E CA 1.302 57.709 56.400 0.011 0.000 0.823 84 E CB 0.293 29.997 29.700 0.007 0.000 0.766 84 E HN -0.436 7.932 8.360 0.014 0.000 0.468 85 A N -1.406 121.425 122.820 0.018 0.000 1.978 85 A HA -0.243 4.088 4.320 0.018 0.000 0.220 85 A C 0.243 177.839 177.584 0.019 0.000 1.170 85 A CA 1.499 53.549 52.037 0.021 0.000 0.636 85 A CB 0.255 19.273 19.000 0.031 0.000 0.810 85 A HN -0.495 7.553 8.150 0.021 0.114 0.448 86 A N 0.000 122.831 122.820 0.019 0.000 2.254 86 A HA 0.000 4.329 4.320 0.016 0.000 0.244 86 A CA 0.000 52.047 52.037 0.016 0.000 0.836 86 A CB 0.000 19.010 19.000 0.017 0.000 0.831 86 A HN 0.000 8.142 8.150 0.020 0.020 0.486