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 2af8_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 4.478 4.480 -0.003 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 A N 3.492 126.311 122.820 -0.000 0.000 2.797 2 A HA 0.246 4.565 4.320 -0.001 0.000 0.296 2 A C -0.957 176.628 177.584 0.003 0.000 1.580 2 A CA 0.014 52.051 52.037 0.001 0.000 1.277 2 A CB -0.606 18.395 19.000 0.002 0.000 1.101 2 A HN 0.123 8.274 8.150 0.000 0.000 0.562 3 T N 4.207 118.761 114.554 0.000 0.000 2.963 3 T HA 0.255 4.610 4.350 0.008 0.000 0.328 3 T C -0.456 174.245 174.700 0.000 0.000 1.048 3 T CA 0.125 62.227 62.100 0.003 0.000 1.033 3 T CB 0.666 69.534 68.868 0.000 0.000 1.010 3 T HN -0.047 8.191 8.240 -0.003 0.000 0.469 4 L N 4.999 126.228 121.223 0.011 0.000 2.194 4 L HA 0.127 4.468 4.340 0.001 0.000 0.197 4 L C -0.545 176.345 176.870 0.033 0.000 1.106 4 L CA 0.360 55.209 54.840 0.016 0.000 0.785 4 L CB 0.792 42.868 42.059 0.029 0.000 0.960 4 L HN 0.325 8.565 8.230 0.016 0.000 0.465 5 L N -3.324 117.932 121.223 0.056 0.000 2.409 5 L HA 0.219 4.615 4.340 0.093 0.000 0.262 5 L C -0.888 176.025 176.870 0.071 0.000 0.992 5 L CA -0.778 54.115 54.840 0.088 0.000 0.817 5 L CB 2.540 44.677 42.059 0.130 0.000 1.350 5 L HN -0.186 8.072 8.230 0.047 0.000 0.411 6 T N -2.875 111.727 114.554 0.080 0.000 2.887 6 T HA 0.261 4.649 4.350 0.062 0.000 0.292 6 T C 0.381 175.139 174.700 0.096 0.000 1.087 6 T CA -2.036 60.108 62.100 0.073 0.000 1.009 6 T CB 2.639 71.544 68.868 0.061 0.000 1.203 6 T HN -0.191 8.106 8.240 0.094 0.000 0.518 7 T N 2.774 117.393 114.554 0.107 0.000 2.720 7 T HA -0.339 4.110 4.350 0.165 0.000 0.268 7 T C 1.746 176.562 174.700 0.194 0.000 1.037 7 T CA 4.605 66.806 62.100 0.168 0.000 1.144 7 T CB -0.345 68.628 68.868 0.175 0.000 0.864 7 T HN 0.320 8.613 8.240 0.087 0.000 0.444 8 D N -0.330 120.159 120.400 0.149 0.000 2.218 8 D HA -0.191 4.506 4.640 0.095 0.000 0.204 8 D C 1.941 178.275 176.300 0.057 0.000 0.976 8 D CA 3.599 57.657 54.000 0.096 0.000 0.853 8 D CB -0.623 40.220 40.800 0.072 0.000 0.939 8 D HN 0.302 8.750 8.370 0.129 0.000 0.481 9 D N 0.103 120.551 120.400 0.080 0.000 2.084 9 D HA -0.209 4.477 4.640 0.076 0.000 0.196 9 D C 1.856 178.208 176.300 0.087 0.000 0.985 9 D CA 3.022 57.078 54.000 0.092 0.000 0.826 9 D CB 0.419 41.297 40.800 0.131 0.000 0.978 9 D HN -0.820 7.457 8.370 0.092 0.148 0.456 10 L N -2.676 118.601 121.223 0.090 0.000 2.127 10 L HA -0.291 4.077 4.340 0.045 0.000 0.211 10 L C 1.971 178.846 176.870 0.007 0.000 1.089 10 L CA 3.033 57.911 54.840 0.063 0.000 0.757 10 L CB -0.871 41.248 42.059 0.101 0.000 0.899 10 L HN -0.577 7.718 8.230 0.108 0.000 0.434 11 R N -1.190 119.295 120.500 -0.024 0.000 2.073 11 R HA -0.454 3.763 4.340 -0.205 0.000 0.234 11 R C 2.259 178.479 176.300 -0.133 0.000 1.134 11 R CA 3.895 59.895 56.100 -0.167 0.000 0.952 11 R CB -0.053 30.052 30.300 -0.325 0.000 0.850 11 R HN -0.374 7.889 8.270 0.024 0.022 0.433 12 R N -1.916 118.542 120.500 -0.070 0.000 2.127 12 R HA -0.301 4.001 4.340 -0.065 0.000 0.238 12 R C 2.297 178.575 176.300 -0.037 0.000 1.134 12 R CA 3.052 59.125 56.100 -0.045 0.000 0.975 12 R CB -0.214 30.084 30.300 -0.003 0.000 0.865 12 R HN -0.515 7.731 8.270 -0.041 0.000 0.447 13 A N -1.301 121.501 122.820 -0.029 0.000 1.968 13 A HA -0.124 4.185 4.320 -0.017 0.000 0.217 13 A C 1.819 179.340 177.584 -0.104 0.000 1.169 13 A CA 2.564 54.576 52.037 -0.043 0.000 0.638 13 A CB -0.443 18.528 19.000 -0.048 0.000 0.812 13 A HN -0.503 7.523 8.150 -0.016 0.115 0.446 14 L N -2.759 118.375 121.223 -0.149 0.000 2.240 14 L HA -0.215 3.918 4.340 -0.345 0.000 0.211 14 L C 1.600 178.368 176.870 -0.170 0.000 1.106 14 L CA 2.413 57.104 54.840 -0.248 0.000 0.793 14 L CB 0.277 42.162 42.059 -0.289 0.000 0.927 14 L HN -0.539 7.486 8.230 -0.124 0.131 0.446 15 V N -1.738 118.105 119.914 -0.118 0.000 2.878 15 V HA -0.300 3.775 4.120 -0.074 0.000 0.250 15 V C 1.555 177.623 176.094 -0.044 0.000 1.075 15 V CA 2.571 64.824 62.300 -0.079 0.000 1.096 15 V CB -0.819 30.954 31.823 -0.083 0.000 0.724 15 V HN -0.366 7.625 8.190 -0.116 0.129 0.467 16 E N -0.035 120.142 120.200 -0.039 0.000 2.160 16 E HA -0.340 4.003 4.350 -0.013 0.000 0.195 16 E C 2.122 178.720 176.600 -0.003 0.000 0.991 16 E CA 3.449 59.840 56.400 -0.016 0.000 0.810 16 E CB -0.447 29.248 29.700 -0.008 0.000 0.742 16 E HN -0.494 7.835 8.360 -0.052 0.000 0.466 17 C N -2.580 116.723 119.300 0.004 0.000 2.467 17 C HA -0.210 4.272 4.460 0.037 0.000 0.279 17 C C 1.591 176.605 174.990 0.041 0.000 1.347 17 C CA 1.569 60.614 59.018 0.046 0.000 1.748 17 C CB 0.263 28.084 27.740 0.135 0.000 1.977 17 C HN -0.359 7.833 8.230 -0.020 0.026 0.501 18 A N 0.026 122.863 122.820 0.028 0.000 1.835 18 A HA -0.107 4.227 4.320 0.024 0.000 0.215 18 A C 0.762 178.346 177.584 0.001 0.000 1.199 18 A CA 2.009 54.055 52.037 0.015 0.000 0.615 18 A CB 0.229 19.229 19.000 0.001 0.000 0.838 18 A HN -0.514 7.535 8.150 0.013 0.108 0.444 19 G N -1.604 107.193 108.800 -0.005 0.000 2.083 19 G HA2 -0.144 3.814 3.960 -0.004 0.000 0.199 19 G HA3 -0.144 3.813 3.960 -0.006 0.000 0.199 19 G C -1.362 173.533 174.900 -0.009 0.000 2.367 19 G CA -0.461 44.636 45.100 -0.006 0.000 1.555 19 G HN -0.215 8.070 8.290 -0.008 0.000 0.490 20 E N 0.869 121.063 120.200 -0.010 0.000 2.321 20 E HA 0.283 4.625 4.350 -0.014 0.000 0.281 20 E C -1.403 175.190 176.600 -0.012 0.000 0.910 20 E CA -0.264 56.129 56.400 -0.012 0.000 0.770 20 E CB 1.545 31.240 29.700 -0.009 0.000 1.225 20 E HN 0.175 8.530 8.360 -0.010 0.000 0.417 21 T N 2.338 116.883 114.554 -0.015 0.000 4.242 21 T HA 0.007 4.351 4.350 -0.011 0.000 0.422 21 T C -1.520 173.171 174.700 -0.016 0.000 1.136 21 T CA -0.020 62.071 62.100 -0.014 0.000 1.071 21 T CB 0.569 69.428 68.868 -0.014 0.000 1.260 21 T HN 0.041 8.271 8.240 -0.016 0.000 0.453 22 D N 5.022 125.415 120.400 -0.012 0.000 2.561 22 D HA 0.170 4.801 4.640 -0.015 0.000 0.232 22 D C 0.063 176.358 176.300 -0.009 0.000 1.198 22 D CA -0.515 53.478 54.000 -0.012 0.000 0.826 22 D CB 0.053 40.848 40.800 -0.008 0.000 0.992 22 D HN 0.109 8.474 8.370 -0.010 0.000 0.490 23 G N 1.542 110.336 108.800 -0.010 0.000 3.348 23 G HA2 0.057 4.016 3.960 -0.002 0.000 0.180 23 G HA3 0.057 4.014 3.960 -0.004 0.000 0.180 23 G C -0.789 174.108 174.900 -0.006 0.000 1.915 23 G CA 0.052 45.149 45.100 -0.005 0.000 0.937 23 G HN -0.585 7.598 8.290 -0.013 0.099 0.564 24 T N -0.242 114.310 114.554 -0.004 0.000 0.543 24 T HA -0.243 4.109 4.350 0.004 0.000 0.774 24 T C -1.517 173.191 174.700 0.013 0.000 0.992 24 T CA 0.504 62.604 62.100 -0.001 0.000 4.075 24 T CB 0.111 68.966 68.868 -0.021 0.000 2.302 24 T HN -0.022 8.216 8.240 -0.002 0.000 0.398 25 D N 4.552 124.968 120.400 0.027 0.000 2.441 25 D HA 0.215 4.874 4.640 0.031 0.000 0.287 25 D C -0.509 175.825 176.300 0.057 0.000 1.198 25 D CA -0.223 53.798 54.000 0.036 0.000 0.894 25 D CB -0.369 40.448 40.800 0.029 0.000 1.070 25 D HN 0.253 8.641 8.370 0.030 0.000 0.499 26 L N 1.321 122.590 121.223 0.077 0.000 2.315 26 L HA 0.281 4.695 4.340 0.123 0.000 0.278 26 L C 0.216 177.143 176.870 0.095 0.000 1.088 26 L CA -0.057 54.858 54.840 0.124 0.000 0.899 26 L CB -0.741 41.455 42.059 0.227 0.000 1.277 26 L HN 0.154 8.422 8.230 0.064 0.000 0.431 27 S N 2.773 118.512 115.700 0.064 0.000 2.552 27 S HA 0.145 4.642 4.470 0.046 0.000 0.246 27 S C 0.257 174.876 174.600 0.031 0.000 1.019 27 S CA 0.080 58.306 58.200 0.044 0.000 1.045 27 S CB 0.490 63.709 63.200 0.031 0.000 0.784 27 S HN 0.541 8.887 8.310 0.061 0.000 0.453 28 G N 0.237 109.057 108.800 0.032 0.000 4.103 28 G HA2 -0.011 3.945 3.960 -0.007 0.000 0.123 28 G HA3 -0.011 3.946 3.960 -0.005 0.000 0.123 28 G C -1.614 173.258 174.900 -0.046 0.000 1.189 28 G CA 0.828 45.926 45.100 -0.003 0.000 1.111 28 G HN -0.262 7.969 8.290 0.059 0.094 0.399 29 D N -0.449 119.914 120.400 -0.061 0.000 2.602 29 D HA 0.262 4.673 4.640 -0.380 0.000 0.236 29 D C -1.297 174.937 176.300 -0.110 0.000 1.209 29 D CA -0.546 53.323 54.000 -0.219 0.000 0.831 29 D CB 3.214 43.880 40.800 -0.223 0.000 1.478 29 D HN -0.589 7.772 8.370 -0.015 0.000 0.438 30 F N -2.417 117.544 119.950 0.020 0.000 2.815 30 F HA 0.322 4.864 4.527 0.026 0.000 0.323 30 F C -1.414 174.408 175.800 0.037 0.000 1.151 30 F CA -0.683 57.332 58.000 0.025 0.000 1.191 30 F CB 1.068 40.080 39.000 0.020 0.000 1.069 30 F HN -0.073 7.479 8.300 -1.246 0.000 0.514 31 L N 1.937 123.126 121.223 -0.057 0.000 2.784 31 L HA 0.273 4.720 4.340 0.177 0.000 0.241 31 L C -0.954 175.923 176.870 0.012 0.000 1.352 31 L CA 0.376 55.234 54.840 0.030 0.000 0.911 31 L CB -0.090 41.922 42.059 -0.078 0.000 1.227 31 L HN -0.396 7.697 8.230 -0.227 0.000 0.501 32 D N 0.395 120.829 120.400 0.058 0.000 2.559 32 D HA 0.078 4.725 4.640 0.013 0.000 0.296 32 D C 0.173 176.511 176.300 0.064 0.000 1.118 32 D CA 1.337 55.360 54.000 0.037 0.000 0.967 32 D CB 2.013 42.828 40.800 0.026 0.000 1.607 32 D HN -0.038 8.396 8.370 0.107 0.000 0.493 33 L N -1.795 119.490 121.223 0.103 0.000 3.293 33 L HA 0.220 4.635 4.340 0.126 0.000 0.345 33 L C -0.480 176.494 176.870 0.174 0.000 1.311 33 L CA -0.327 54.589 54.840 0.125 0.000 0.846 33 L CB 0.368 42.481 42.059 0.090 0.000 1.293 33 L HN -0.517 7.781 8.230 0.114 0.000 0.601 34 R N -0.215 120.422 120.500 0.227 0.000 2.096 34 R HA -0.205 4.218 4.340 0.138 0.000 0.235 34 R C 1.013 177.417 176.300 0.174 0.000 1.127 34 R CA 2.383 58.604 56.100 0.202 0.000 0.968 34 R CB -0.211 30.228 30.300 0.231 0.000 0.861 34 R HN 0.005 8.416 8.270 0.235 0.000 0.440 35 F N -3.223 116.748 119.950 0.035 0.000 2.293 35 F HA -0.147 4.415 4.527 0.058 0.000 0.297 35 F C 0.634 176.513 175.800 0.131 0.000 1.089 35 F CA 2.462 60.504 58.000 0.070 0.000 1.377 35 F CB 0.093 39.115 39.000 0.038 0.000 1.051 35 F HN -0.155 8.521 8.300 0.648 0.013 0.511 36 E N -4.025 116.337 120.200 0.270 0.000 2.280 36 E HA -0.004 4.447 4.350 0.169 0.000 0.279 36 E C -1.695 174.979 176.600 0.123 0.000 1.325 36 E CA 0.251 56.753 56.400 0.170 0.000 1.486 36 E CB -1.502 28.275 29.700 0.128 0.000 1.466 36 E HN 0.012 8.439 8.360 0.276 0.099 0.473 37 D N 0.499 120.971 120.400 0.120 0.000 3.118 37 D HA -0.026 4.657 4.640 0.071 0.000 0.222 37 D C 0.817 177.153 176.300 0.061 0.000 1.470 37 D CA 0.672 54.723 54.000 0.084 0.000 1.347 37 D CB 1.407 42.257 40.800 0.084 0.000 1.221 37 D HN -0.285 8.114 8.370 0.149 0.061 0.326 38 I N -2.855 117.755 120.570 0.068 0.000 2.703 38 I HA 0.372 4.546 4.170 0.007 0.000 0.259 38 I C 1.126 177.225 176.117 -0.030 0.000 1.151 38 I CA 0.717 62.026 61.300 0.014 0.000 1.470 38 I CB 1.619 39.622 38.000 0.005 0.000 1.112 38 I HN 0.068 8.346 8.210 0.112 0.000 0.437 39 G N -0.293 108.498 108.800 -0.014 0.000 2.398 39 G HA2 -0.213 3.753 3.960 0.010 0.000 0.221 39 G HA3 -0.213 3.697 3.960 -0.083 0.000 0.221 39 G C -1.205 173.632 174.900 -0.104 0.000 1.112 39 G CA -0.460 44.613 45.100 -0.046 0.000 0.823 39 G HN -0.527 7.799 8.290 0.061 0.000 0.487 40 Y N 3.431 123.726 120.300 -0.007 0.000 2.667 40 Y HA -0.031 4.499 4.550 -0.033 0.000 0.340 40 Y C -0.730 175.226 175.900 0.094 0.000 1.303 40 Y CA -1.675 56.417 58.100 -0.014 0.000 1.769 40 Y CB -1.358 37.000 38.460 -0.169 0.000 1.804 40 Y HN -0.453 7.946 8.280 0.198 0.000 0.451 41 D N -0.765 119.726 120.400 0.152 0.000 2.097 41 D HA -0.277 4.457 4.640 0.156 0.000 0.197 41 D C 0.289 176.695 176.300 0.176 0.000 0.984 41 D CA 2.255 56.340 54.000 0.142 0.000 0.826 41 D CB 0.973 41.813 40.800 0.066 0.000 0.973 41 D HN -0.421 7.929 8.370 0.044 0.046 0.460 42 S N -5.076 110.723 115.700 0.165 0.000 3.556 42 S HA -0.042 4.565 4.470 0.228 0.000 0.136 42 S C 0.476 175.153 174.600 0.128 0.000 0.816 42 S CA 0.787 59.085 58.200 0.164 0.000 1.420 42 S CB 0.268 63.529 63.200 0.103 0.000 1.235 42 S HN -0.563 7.822 8.310 0.125 0.000 0.338 43 L N 3.103 124.368 121.223 0.070 0.000 2.079 43 L HA -0.381 3.984 4.340 0.043 0.000 0.210 43 L C 1.411 178.304 176.870 0.038 0.000 1.081 43 L CA 3.530 58.393 54.840 0.039 0.000 0.752 43 L CB -0.096 41.967 42.059 0.006 0.000 0.896 43 L HN -0.371 8.150 8.230 0.056 -0.258 0.433 44 A N -1.875 120.952 122.820 0.011 0.000 1.877 44 A HA -0.271 4.002 4.320 -0.077 0.000 0.216 44 A C 1.231 178.958 177.584 0.238 0.000 1.186 44 A CA 2.786 54.795 52.037 -0.046 0.000 0.620 44 A CB -0.508 18.154 19.000 -0.563 0.000 0.822 44 A HN 0.232 8.370 8.150 -0.003 0.011 0.443 45 L N -7.843 113.620 121.223 0.401 0.000 2.612 45 L HA 0.099 4.588 4.340 0.249 0.000 0.230 45 L C 1.206 178.164 176.870 0.145 0.000 1.140 45 L CA 1.215 56.218 54.840 0.272 0.000 0.896 45 L CB -0.978 41.179 42.059 0.164 0.000 1.065 45 L HN -0.361 8.118 8.230 0.415 0.000 0.447 46 M N 2.880 122.553 119.600 0.121 0.000 2.081 46 M HA -0.403 4.120 4.480 0.073 0.000 0.261 46 M C 1.600 177.929 176.300 0.048 0.000 1.075 46 M CA 4.882 60.226 55.300 0.073 0.000 1.133 46 M CB 0.012 32.647 32.600 0.057 0.000 1.330 46 M HN -0.146 8.004 8.290 0.129 0.218 0.414 47 E N -2.011 118.215 120.200 0.044 0.000 2.110 47 E HA -0.399 3.965 4.350 0.023 0.000 0.193 47 E C 2.365 178.980 176.600 0.024 0.000 0.988 47 E CA 3.041 59.458 56.400 0.029 0.000 0.804 47 E CB -0.346 29.369 29.700 0.025 0.000 0.745 47 E HN -0.218 8.171 8.360 0.050 0.000 0.458 48 T N 0.858 115.432 114.554 0.033 0.000 2.708 48 T HA -0.334 4.022 4.350 0.010 0.000 0.266 48 T C 1.538 176.227 174.700 -0.018 0.000 1.037 48 T CA 4.074 66.181 62.100 0.012 0.000 1.146 48 T CB -0.436 68.441 68.868 0.015 0.000 0.865 48 T HN -0.375 7.889 8.240 0.056 0.010 0.435 49 A N -0.157 122.656 122.820 -0.011 0.000 2.067 49 A HA -0.142 4.124 4.320 -0.090 0.000 0.219 49 A C 1.553 179.114 177.584 -0.037 0.000 1.158 49 A CA 2.395 54.408 52.037 -0.041 0.000 0.661 49 A CB -0.948 18.047 19.000 -0.007 0.000 0.801 49 A HN -0.469 7.691 8.150 0.018 0.000 0.452 50 A N -0.123 122.691 122.820 -0.009 0.000 1.832 50 A HA -0.350 3.969 4.320 -0.001 0.000 0.214 50 A C 1.873 179.458 177.584 0.002 0.000 1.200 50 A CA 2.571 54.608 52.037 -0.000 0.000 0.610 50 A CB -0.693 18.313 19.000 0.010 0.000 0.842 50 A HN -0.427 7.576 8.150 0.003 0.149 0.444 51 R N -2.252 118.253 120.500 0.008 0.000 2.096 51 R HA -0.277 4.080 4.340 0.028 0.000 0.235 51 R C 2.572 178.893 176.300 0.034 0.000 1.127 51 R CA 3.082 59.196 56.100 0.023 0.000 0.968 51 R CB -0.080 30.235 30.300 0.025 0.000 0.861 51 R HN -0.575 7.700 8.270 0.007 0.000 0.440 52 L N -1.938 119.278 121.223 -0.011 0.000 2.201 52 L HA -0.258 4.132 4.340 0.083 0.000 0.212 52 L C 2.027 178.850 176.870 -0.079 0.000 1.105 52 L CA 3.012 57.810 54.840 -0.069 0.000 0.775 52 L CB -0.313 41.581 42.059 -0.275 0.000 0.913 52 L HN -0.289 7.909 8.230 -0.031 0.014 0.440 53 E N -1.194 118.975 120.200 -0.051 0.000 2.208 53 E HA -0.311 4.016 4.350 -0.038 0.000 0.193 53 E C 2.069 178.712 176.600 0.073 0.000 0.988 53 E CA 3.189 59.584 56.400 -0.007 0.000 0.828 53 E CB -0.369 29.325 29.700 -0.011 0.000 0.763 53 E HN -0.296 7.888 8.360 -0.044 0.149 0.478 54 S N -0.283 115.463 115.700 0.077 0.000 2.356 54 S HA -0.231 4.278 4.470 0.066 0.000 0.219 54 S C 1.497 176.166 174.600 0.114 0.000 1.036 54 S CA 2.866 61.113 58.200 0.079 0.000 0.965 54 S CB 0.180 63.413 63.200 0.055 0.000 0.864 54 S HN -0.766 7.451 8.310 0.059 0.128 0.471 55 R N 0.553 121.147 120.500 0.156 0.000 2.159 55 R HA -0.290 4.099 4.340 0.082 0.000 0.237 55 R C 1.901 178.298 176.300 0.161 0.000 1.131 55 R CA 2.803 58.995 56.100 0.154 0.000 0.982 55 R CB 0.042 30.453 30.300 0.185 0.000 0.868 55 R HN -0.663 7.698 8.270 0.151 0.000 0.453 56 Y N -3.840 116.464 120.300 0.008 0.000 2.365 56 Y HA -0.064 4.490 4.550 0.007 0.000 0.293 56 Y C 0.469 176.374 175.900 0.007 0.000 1.119 56 Y CA 1.077 59.181 58.100 0.008 0.000 1.203 56 Y CB 0.529 38.994 38.460 0.010 0.000 1.026 56 Y HN -0.555 7.993 8.280 0.490 0.026 0.549 57 G N -1.752 107.148 108.800 0.166 0.000 2.132 57 G HA2 -0.379 3.623 3.960 0.071 0.000 0.228 57 G HA3 -0.379 3.619 3.960 0.065 0.000 0.228 57 G C -0.803 174.148 174.900 0.085 0.000 1.000 57 G CA -0.102 45.052 45.100 0.090 0.000 0.693 57 G HN -0.518 7.784 8.290 0.188 0.100 0.515 58 V N -0.430 119.547 119.914 0.104 0.000 2.997 58 V HA 0.259 4.416 4.120 0.062 0.000 0.311 58 V C -0.492 175.627 176.094 0.041 0.000 1.066 58 V CA -1.929 60.413 62.300 0.070 0.000 1.039 58 V CB 1.849 33.714 31.823 0.070 0.000 1.081 58 V HN -0.624 7.649 8.190 0.138 0.000 0.467 59 S N 4.987 120.704 115.700 0.028 0.000 2.695 59 S HA -0.133 4.348 4.470 0.020 0.000 0.250 59 S C -0.500 174.108 174.600 0.013 0.000 1.355 59 S CA 1.187 59.398 58.200 0.018 0.000 0.965 59 S CB 0.660 63.867 63.200 0.013 0.000 0.987 59 S HN 0.085 8.412 8.310 0.028 0.000 0.576 60 I N 1.596 122.172 120.570 0.009 0.000 2.479 60 I HA 0.390 4.781 4.170 0.004 -0.219 0.279 60 I C -1.801 174.318 176.117 0.003 0.000 1.102 60 I CA -4.265 57.039 61.300 0.006 0.000 1.196 60 I CB 1.170 39.175 38.000 0.008 0.000 1.427 60 I HN -0.037 8.179 8.210 0.009 0.000 0.503 61 P HA 0.155 4.574 4.420 -0.002 0.000 0.284 61 P C -1.137 176.163 177.300 -0.000 0.000 1.343 61 P CA -0.558 62.540 63.100 -0.003 0.000 0.826 61 P CB -0.313 31.381 31.700 -0.009 0.000 0.956 62 D N 2.708 123.110 120.400 0.003 0.000 2.388 62 D HA -0.071 4.575 4.640 0.010 0.000 0.208 62 D C 0.550 176.854 176.300 0.006 0.000 1.035 62 D CA 1.528 55.532 54.000 0.007 0.000 0.875 62 D CB 1.377 42.182 40.800 0.008 0.000 0.984 62 D HN 0.128 8.499 8.370 0.002 0.000 0.508 63 D N 0.301 120.701 120.400 0.001 0.000 2.121 63 D HA -0.171 4.470 4.640 0.001 0.000 0.209 63 D C 2.323 178.618 176.300 -0.007 0.000 0.981 63 D CA 3.052 57.051 54.000 -0.002 0.000 0.875 63 D CB -0.242 40.556 40.800 -0.004 0.000 1.016 63 D HN -0.215 8.154 8.370 -0.000 0.000 0.452 64 V N -0.125 119.780 119.914 -0.014 0.000 2.343 64 V HA -0.320 3.783 4.120 -0.029 0.000 0.247 64 V C 0.305 176.380 176.094 -0.032 0.000 1.051 64 V CA 3.153 65.437 62.300 -0.027 0.000 1.036 64 V CB -0.055 31.749 31.823 -0.031 0.000 0.654 64 V HN -0.266 7.917 8.190 -0.012 0.000 0.451 65 A N -2.449 120.359 122.820 -0.020 0.000 1.897 65 A HA -0.219 4.082 4.320 -0.031 0.000 0.215 65 A C 2.562 180.156 177.584 0.018 0.000 1.181 65 A CA 2.868 54.898 52.037 -0.010 0.000 0.620 65 A CB -0.728 18.271 19.000 -0.001 0.000 0.821 65 A HN -0.056 8.085 8.150 -0.015 0.000 0.443 66 G N -2.141 106.671 108.800 0.019 0.000 2.462 66 G HA2 -0.246 3.743 3.960 0.048 0.000 0.220 66 G HA3 -0.246 3.899 3.960 0.025 -0.170 0.220 66 G C 0.500 175.422 174.900 0.037 0.000 1.121 66 G CA 1.455 46.575 45.100 0.033 0.000 0.758 66 G HN -0.559 7.625 8.290 0.009 0.112 0.559 67 R N -1.128 119.381 120.500 0.015 0.000 2.748 67 R HA 0.250 4.609 4.340 0.032 0.000 0.395 67 R C -1.646 174.641 176.300 -0.022 0.000 1.128 67 R CA -1.345 54.761 56.100 0.011 0.000 1.042 67 R CB 0.481 30.782 30.300 0.002 0.000 1.392 67 R HN -0.584 7.555 8.270 0.002 0.132 0.582 68 V N 2.718 122.607 119.914 -0.041 0.000 2.405 68 V HA -0.175 3.845 4.120 -0.167 0.000 0.264 68 V C -1.127 174.827 176.094 -0.232 0.000 1.048 68 V CA 0.497 62.693 62.300 -0.174 0.000 0.966 68 V CB 0.567 32.237 31.823 -0.255 0.000 1.015 68 V HN -0.607 7.449 8.190 0.003 0.137 0.477 69 D N 6.315 126.590 120.400 -0.209 0.000 2.379 69 D HA 0.105 4.733 4.640 -0.019 0.000 0.218 69 D C -0.424 175.733 176.300 -0.238 0.000 1.006 69 D CA 1.128 55.051 54.000 -0.129 0.000 0.893 69 D CB 1.512 42.288 40.800 -0.039 0.000 1.019 69 D HN 0.063 8.326 8.370 -0.178 0.000 0.503 70 T N -3.165 111.203 114.554 -0.310 0.000 2.909 70 T HA 0.380 4.643 4.350 -0.145 0.000 0.289 70 T C -0.474 173.931 174.700 -0.492 0.000 1.005 70 T CA -2.943 58.998 62.100 -0.266 0.000 1.084 70 T CB 0.662 69.432 68.868 -0.162 0.000 0.975 70 T HN -0.552 7.521 8.240 -0.278 0.000 0.509 71 P HA 0.123 4.412 4.420 -0.218 0.000 0.216 71 P C 1.414 178.698 177.300 -0.026 0.000 1.154 71 P CA 1.985 65.054 63.100 -0.051 0.000 0.857 71 P CB 0.587 32.446 31.700 0.265 0.000 0.787 72 R N -1.500 118.992 120.500 -0.013 0.000 2.193 72 R HA -0.277 4.082 4.340 0.032 0.000 0.229 72 R C 2.094 178.367 176.300 -0.045 0.000 1.110 72 R CA 3.202 59.296 56.100 -0.009 0.000 0.988 72 R CB -0.373 29.913 30.300 -0.023 0.000 0.871 72 R HN 0.189 8.452 8.270 -0.011 0.000 0.458 73 E N -1.254 118.885 120.200 -0.101 0.000 2.106 73 E HA -0.214 4.092 4.350 -0.074 0.000 0.192 73 E C 1.736 178.273 176.600 -0.106 0.000 0.984 73 E CA 2.725 59.060 56.400 -0.108 0.000 0.806 73 E CB -0.838 28.774 29.700 -0.147 0.000 0.750 73 E HN 0.215 8.458 8.360 -0.134 0.036 0.458 74 L N -0.497 120.640 121.223 -0.144 0.000 2.017 74 L HA -0.315 3.963 4.340 -0.103 0.000 0.208 74 L C 1.281 178.134 176.870 -0.028 0.000 1.073 74 L CA 3.090 57.875 54.840 -0.092 0.000 0.745 74 L CB -0.149 41.881 42.059 -0.048 0.000 0.894 74 L HN -0.620 7.372 8.230 -0.205 0.115 0.432 75 L N -1.442 119.782 121.223 0.002 0.000 1.994 75 L HA -0.455 3.906 4.340 0.035 0.000 0.208 75 L C 1.215 178.095 176.870 0.016 0.000 1.071 75 L CA 3.799 58.655 54.840 0.027 0.000 0.745 75 L CB -0.233 41.857 42.059 0.052 0.000 0.892 75 L HN -0.763 7.469 8.230 0.003 0.000 0.431 76 D N -2.038 118.361 120.400 -0.000 0.000 2.350 76 D HA -0.284 4.361 4.640 0.008 0.000 0.216 76 D C 2.032 178.327 176.300 -0.007 0.000 0.968 76 D CA 3.047 57.045 54.000 -0.003 0.000 0.894 76 D CB 0.487 41.279 40.800 -0.013 0.000 0.909 76 D HN -0.555 7.810 8.370 -0.009 0.000 0.520 77 L N -0.059 121.154 121.223 -0.018 0.000 2.013 77 L HA -0.222 4.106 4.340 -0.020 0.000 0.204 77 L C 1.619 178.485 176.870 -0.006 0.000 1.081 77 L CA 3.050 57.877 54.840 -0.020 0.000 0.751 77 L CB 0.090 42.126 42.059 -0.038 0.000 0.901 77 L HN -0.596 7.427 8.230 -0.024 0.192 0.440 78 I N -1.369 119.197 120.570 -0.007 0.000 2.226 78 I HA -0.627 3.547 4.170 0.006 0.000 0.245 78 I C 2.088 178.233 176.117 0.046 0.000 1.100 78 I CA 4.541 65.847 61.300 0.010 0.000 1.374 78 I CB -0.504 37.483 38.000 -0.022 0.000 1.057 78 I HN -0.458 7.741 8.210 -0.018 0.000 0.413 79 N N -0.751 117.979 118.700 0.050 0.000 2.205 79 N HA -0.249 4.538 4.740 0.079 0.000 0.186 79 N C 2.389 177.921 175.510 0.037 0.000 1.015 79 N CA 3.192 56.276 53.050 0.057 0.000 0.862 79 N CB -0.329 38.189 38.487 0.051 0.000 0.986 79 N HN -0.178 8.225 8.380 0.038 0.000 0.429 80 G N -1.315 107.499 108.800 0.023 0.000 2.421 80 G HA2 -0.263 3.706 3.960 0.014 0.000 0.216 80 G HA3 -0.263 3.775 3.960 0.007 -0.073 0.216 80 G C 0.558 175.468 174.900 0.017 0.000 1.171 80 G CA 1.730 46.839 45.100 0.014 0.000 0.775 80 G HN -0.615 7.478 8.290 0.018 0.208 0.543 81 A N 1.576 124.407 122.820 0.019 0.000 1.972 81 A HA -0.201 4.128 4.320 0.015 0.000 0.219 81 A C 2.296 179.897 177.584 0.028 0.000 1.169 81 A CA 2.621 54.671 52.037 0.021 0.000 0.635 81 A CB -0.726 18.287 19.000 0.022 0.000 0.810 81 A HN -0.485 7.677 8.150 0.019 0.000 0.446 82 L N -2.860 118.386 121.223 0.038 0.000 2.156 82 L HA -0.373 3.990 4.340 0.039 0.000 0.208 82 L C 2.063 178.949 176.870 0.026 0.000 1.095 82 L CA 2.536 57.400 54.840 0.040 0.000 0.770 82 L CB -0.407 41.685 42.059 0.055 0.000 0.914 82 L HN -0.410 7.730 8.230 0.043 0.115 0.439 83 A N -0.360 122.473 122.820 0.023 0.000 1.845 83 A HA -0.342 3.987 4.320 0.015 0.000 0.215 83 A C 2.708 180.299 177.584 0.013 0.000 1.195 83 A CA 3.014 55.060 52.037 0.016 0.000 0.616 83 A CB -1.069 17.939 19.000 0.014 0.000 0.832 83 A HN -0.304 7.734 8.150 0.025 0.127 0.443 84 E N -0.799 119.408 120.200 0.012 0.000 2.153 84 E HA -0.320 4.034 4.350 0.008 0.000 0.194 84 E C 1.901 178.507 176.600 0.010 0.000 0.988 84 E CA 2.189 58.594 56.400 0.009 0.000 0.811 84 E CB -0.101 29.604 29.700 0.008 0.000 0.746 84 E HN -0.446 7.922 8.360 0.013 0.000 0.466 85 A N -1.889 120.939 122.820 0.014 0.000 1.972 85 A HA -0.140 4.187 4.320 0.012 0.000 0.219 85 A C -0.367 177.224 177.584 0.011 0.000 1.169 85 A CA 1.152 53.198 52.037 0.014 0.000 0.635 85 A CB 0.293 19.304 19.000 0.019 0.000 0.810 85 A HN -0.493 7.566 8.150 0.016 0.101 0.446 86 A N 0.000 122.826 122.820 0.011 0.000 2.254 86 A HA 0.000 4.324 4.320 0.007 0.000 0.244 86 A CA 0.000 52.042 52.037 0.008 0.000 0.836 86 A CB 0.000 19.005 19.000 0.008 0.000 0.831 86 A HN 0.000 8.027 8.150 0.012 0.130 0.486