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 1d1o_1_A DATA FIRST_RESID 1 DATA SEQUENCE KSPEELKGIF EKYAAKEGDP NQLSKEELKL LLQTEFPSLL KGMSTLDELF DATA SEQUENCE EELDKAGDGE VSFEEFQVLV KKISQ 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 K HA 0.000 4.350 4.320 0.051 0.000 0.000 1 K C 0.000 176.647 176.600 0.079 0.000 0.000 1 K CA 0.000 56.321 56.287 0.056 0.000 0.000 1 K CB 0.000 32.530 32.500 0.050 0.000 0.000 2 S N 2.608 118.359 115.700 0.086 0.000 2.368 2 S HA -0.234 4.313 4.470 0.129 0.000 0.226 2 S C -0.748 173.945 174.600 0.155 0.000 1.044 2 S CA 4.969 63.239 58.200 0.117 0.000 1.062 2 S CB -1.991 61.268 63.200 0.098 0.000 0.931 2 S HN 0.228 8.581 8.310 0.071 0.000 0.440 3 P HA -0.301 4.281 4.420 0.269 0.000 0.215 3 P C 1.565 178.988 177.300 0.205 0.000 1.157 3 P CA 3.191 66.417 63.100 0.209 0.000 0.874 3 P CB -0.383 31.416 31.700 0.164 0.000 0.790 4 E N -1.961 118.310 120.200 0.118 0.000 2.047 4 E HA -0.363 4.000 4.350 0.021 0.000 0.191 4 E C 2.339 178.982 176.600 0.073 0.000 0.987 4 E CA 3.153 59.590 56.400 0.061 0.000 0.799 4 E CB -0.543 29.182 29.700 0.042 0.000 0.752 4 E HN -0.448 7.965 8.360 0.104 0.009 0.449 5 E N 0.637 120.901 120.200 0.106 0.000 2.038 5 E HA -0.276 4.126 4.350 0.086 0.000 0.195 5 E C 2.347 179.051 176.600 0.174 0.000 1.000 5 E CA 2.679 59.151 56.400 0.120 0.000 0.803 5 E CB -0.399 29.378 29.700 0.128 0.000 0.750 5 E HN -0.087 8.338 8.360 0.109 0.000 0.448 6 L N -1.567 119.813 121.223 0.262 0.000 2.093 6 L HA -0.367 4.217 4.340 0.406 0.000 0.208 6 L C 2.116 179.212 176.870 0.377 0.000 1.085 6 L CA 3.076 58.162 54.840 0.410 0.000 0.755 6 L CB -0.428 41.964 42.059 0.554 0.000 0.904 6 L HN 0.491 8.764 8.230 0.249 0.106 0.435 7 K N -0.191 120.332 120.400 0.204 0.000 2.026 7 K HA -0.371 3.698 4.320 -0.418 0.000 0.208 7 K C 2.389 178.959 176.600 -0.049 0.000 1.048 7 K CA 3.924 60.075 56.287 -0.227 0.000 0.929 7 K CB -0.313 31.827 32.500 -0.600 0.000 0.713 7 K HN 0.345 8.614 8.250 0.210 0.108 0.439 8 G N -1.244 107.556 108.800 -0.000 0.000 2.480 8 G HA2 -0.341 3.603 3.960 -0.026 0.000 0.216 8 G HA3 -0.341 3.628 3.960 0.015 0.000 0.216 8 G C 1.258 176.183 174.900 0.042 0.000 1.200 8 G CA 2.085 47.190 45.100 0.008 0.000 0.782 8 G HN 0.148 8.341 8.290 0.016 0.107 0.554 9 I N 2.925 123.560 120.570 0.109 0.000 2.068 9 I HA -0.597 3.654 4.170 0.136 0.000 0.238 9 I C 1.142 177.373 176.117 0.190 0.000 1.046 9 I CA 4.162 65.570 61.300 0.180 0.000 1.306 9 I CB -0.144 38.001 38.000 0.241 0.000 1.023 9 I HN 0.223 8.511 8.210 0.129 0.000 0.399 10 F N -0.268 119.660 119.950 -0.036 0.000 2.045 10 F HA -0.657 3.683 4.527 -0.312 0.000 0.297 10 F C 1.553 177.304 175.800 -0.082 0.000 1.114 10 F CA 3.982 61.847 58.000 -0.226 0.000 1.207 10 F CB -0.064 38.687 39.000 -0.416 0.000 0.964 10 F HN 0.219 8.547 8.300 0.231 0.110 0.486 11 E N -0.201 119.961 120.200 -0.062 0.000 2.058 11 E HA -0.479 3.913 4.350 -0.165 -0.141 0.194 11 E C 2.509 179.009 176.600 -0.168 0.000 0.997 11 E CA 3.193 59.529 56.400 -0.107 0.000 0.801 11 E CB 0.016 29.713 29.700 -0.005 0.000 0.746 11 E HN 0.335 8.680 8.360 0.159 0.110 0.450 12 K N -1.243 119.076 120.400 -0.135 0.000 2.026 12 K HA -0.354 3.867 4.320 -0.166 0.000 0.208 12 K C 3.048 179.485 176.600 -0.272 0.000 1.048 12 K CA 3.230 59.399 56.287 -0.197 0.000 0.929 12 K CB -0.030 32.337 32.500 -0.222 0.000 0.713 12 K HN -0.080 8.121 8.250 -0.082 0.000 0.439 13 Y N -0.892 119.284 120.300 -0.207 0.000 2.070 13 Y HA -0.375 4.089 4.550 -0.143 0.000 0.280 13 Y C 2.826 178.580 175.900 -0.244 0.000 1.148 13 Y CA 3.577 61.552 58.100 -0.209 0.000 1.125 13 Y CB -0.327 37.999 38.460 -0.222 0.000 0.975 13 Y HN -0.019 8.230 8.280 -0.052 0.000 0.492 14 A N -0.424 122.249 122.820 -0.244 0.000 1.896 14 A HA -0.461 3.838 4.320 -0.225 -0.114 0.220 14 A C 2.047 179.546 177.584 -0.141 0.000 1.206 14 A CA 2.847 54.717 52.037 -0.278 0.000 0.647 14 A CB -0.909 17.792 19.000 -0.498 0.000 0.828 14 A HN 0.562 8.373 8.150 -0.391 0.105 0.455 15 A N -3.009 119.730 122.820 -0.135 0.000 1.997 15 A HA -0.338 3.940 4.320 -0.070 0.000 0.221 15 A C 2.357 179.895 177.584 -0.076 0.000 1.172 15 A CA 2.755 54.736 52.037 -0.092 0.000 0.645 15 A CB -0.698 18.244 19.000 -0.097 0.000 0.813 15 A HN 0.293 8.341 8.150 -0.169 0.000 0.454 16 K N -1.684 118.666 120.400 -0.084 0.000 2.152 16 K HA -0.244 4.038 4.320 -0.064 0.000 0.206 16 K C 1.714 178.292 176.600 -0.036 0.000 1.048 16 K CA 1.951 58.202 56.287 -0.061 0.000 0.933 16 K CB -0.532 31.935 32.500 -0.055 0.000 0.721 16 K HN -0.189 7.846 8.250 -0.102 0.154 0.447 17 E N -3.171 117.010 120.200 -0.032 0.000 2.403 17 E HA 0.089 4.432 4.350 -0.012 0.000 0.187 17 E C 0.890 177.481 176.600 -0.015 0.000 1.073 17 E CA -1.038 55.352 56.400 -0.017 0.000 0.888 17 E CB -0.632 29.063 29.700 -0.007 0.000 1.035 17 E HN -0.181 8.014 8.360 -0.044 0.138 0.471 18 G N 0.647 109.433 108.800 -0.023 0.000 4.148 18 G HA2 -0.497 3.451 3.960 -0.022 0.000 0.221 18 G HA3 -0.497 3.457 3.960 -0.010 0.000 0.221 18 G C -0.215 174.676 174.900 -0.014 0.000 1.373 18 G CA 0.674 45.763 45.100 -0.017 0.000 0.940 18 G HN 0.371 8.442 8.290 -0.033 0.199 0.610 19 D N 4.150 124.547 120.400 -0.004 0.000 2.426 19 D HA 0.089 4.737 4.640 0.015 0.000 0.261 19 D C -0.077 176.218 176.300 -0.008 0.000 1.245 19 D CA -1.754 52.251 54.000 0.008 0.000 0.917 19 D CB 0.173 40.989 40.800 0.028 0.000 1.123 19 D HN -0.204 8.087 8.370 -0.001 0.079 0.508 20 P HA -0.063 4.327 4.420 -0.051 0.000 0.233 20 P C -1.203 176.104 177.300 0.012 0.000 1.167 20 P CA 0.984 64.073 63.100 -0.017 0.000 0.770 20 P CB 0.757 32.454 31.700 -0.005 0.000 0.837 21 N N -4.809 113.942 118.700 0.084 0.000 2.291 21 N HA 0.068 5.052 4.740 0.406 0.000 0.244 21 N C -1.807 173.927 175.510 0.374 0.000 1.216 21 N CA -1.248 51.960 53.050 0.263 0.000 0.879 21 N CB 1.702 40.312 38.487 0.204 0.000 1.167 21 N HN 0.126 8.834 8.380 0.069 -0.286 0.515 22 Q N -1.297 118.588 119.800 0.141 0.000 2.386 22 Q HA 0.450 5.235 4.340 0.451 -0.175 0.274 22 Q C -2.462 173.538 176.000 0.001 0.000 1.011 22 Q CA -0.280 55.636 55.803 0.189 0.000 0.867 22 Q CB 4.811 33.654 28.738 0.175 0.000 1.409 22 Q HN -0.827 7.437 8.270 -0.011 0.000 0.395 23 L N 3.876 125.148 121.223 0.083 0.000 2.294 23 L HA 0.391 4.721 4.340 -0.016 0.000 0.283 23 L C -0.749 176.268 176.870 0.245 0.000 1.015 23 L CA -1.213 53.674 54.840 0.078 0.000 0.831 23 L CB 1.322 43.436 42.059 0.093 0.000 1.217 23 L HN 0.874 9.136 8.230 0.252 0.119 0.420 24 S N 4.179 119.975 115.700 0.160 0.000 2.576 24 S HA -0.109 4.572 4.470 0.216 -0.081 0.272 24 S C 1.355 175.997 174.600 0.071 0.000 1.352 24 S CA 1.392 59.673 58.200 0.135 0.000 1.021 24 S CB 0.776 63.996 63.200 0.033 0.000 0.887 24 S HN 0.631 8.992 8.310 0.086 0.000 0.542 25 K N 3.091 123.289 120.400 -0.337 0.000 2.071 25 K HA -0.498 3.237 4.320 -0.974 0.000 0.217 25 K C 2.357 178.854 176.600 -0.172 0.000 1.054 25 K CA 4.522 60.416 56.287 -0.655 0.000 0.937 25 K CB -0.548 31.459 32.500 -0.822 0.000 0.719 25 K HN 0.332 8.306 8.250 -0.460 0.000 0.454 26 E N -1.800 118.333 120.200 -0.112 0.000 2.077 26 E HA -0.338 3.986 4.350 -0.044 0.000 0.193 26 E C 2.617 179.223 176.600 0.010 0.000 0.989 26 E CA 3.019 59.394 56.400 -0.041 0.000 0.800 26 E CB -0.540 29.139 29.700 -0.035 0.000 0.746 26 E HN 0.208 8.482 8.360 -0.138 0.004 0.452 27 E N 0.349 120.568 120.200 0.032 0.000 2.072 27 E HA -0.215 4.177 4.350 0.071 0.000 0.191 27 E C 2.196 178.819 176.600 0.039 0.000 0.985 27 E CA 2.465 58.897 56.400 0.054 0.000 0.801 27 E CB -0.381 29.348 29.700 0.049 0.000 0.750 27 E HN -0.348 7.896 8.360 0.027 0.132 0.452 28 L N 0.123 121.425 121.223 0.132 0.000 1.989 28 L HA -0.350 4.106 4.340 0.194 0.000 0.211 28 L C 1.536 178.485 176.870 0.132 0.000 1.071 28 L CA 3.443 58.416 54.840 0.221 0.000 0.749 28 L CB -0.603 41.748 42.059 0.487 0.000 0.890 28 L HN 0.459 8.684 8.230 0.170 0.106 0.431 29 K N -0.662 119.802 120.400 0.106 0.000 2.001 29 K HA -0.425 3.946 4.320 0.086 0.000 0.214 29 K C 2.253 178.855 176.600 0.004 0.000 1.050 29 K CA 3.704 60.026 56.287 0.058 0.000 0.934 29 K CB -0.143 32.373 32.500 0.028 0.000 0.718 29 K HN 0.042 8.243 8.250 0.106 0.112 0.443 30 L N -0.567 120.646 121.223 -0.016 0.000 2.012 30 L HA -0.303 4.038 4.340 0.002 0.000 0.210 30 L C 1.535 178.310 176.870 -0.159 0.000 1.073 30 L CA 3.244 58.071 54.840 -0.022 0.000 0.748 30 L CB -0.424 41.669 42.059 0.056 0.000 0.891 30 L HN -0.023 8.027 8.230 0.004 0.183 0.431 31 L N -1.006 119.956 121.223 -0.435 0.000 1.970 31 L HA -0.438 2.897 4.340 -1.675 0.000 0.212 31 L C 1.597 178.212 176.870 -0.426 0.000 1.071 31 L CA 3.298 57.548 54.840 -0.983 0.000 0.751 31 L CB -0.339 41.057 42.059 -1.104 0.000 0.889 31 L HN 0.151 8.199 8.230 -0.288 0.010 0.432 32 L N -1.893 119.251 121.223 -0.132 0.000 2.079 32 L HA -0.448 3.930 4.340 0.063 0.000 0.210 32 L C 2.649 179.512 176.870 -0.012 0.000 1.081 32 L CA 3.482 58.340 54.840 0.031 0.000 0.752 32 L CB -0.900 41.255 42.059 0.159 0.000 0.896 32 L HN 0.281 8.470 8.230 -0.068 0.000 0.433 33 Q N -1.502 118.280 119.800 -0.031 0.000 2.020 33 Q HA -0.298 4.054 4.340 0.021 0.000 0.202 33 Q C 2.906 178.882 176.000 -0.040 0.000 0.982 33 Q CA 2.775 58.572 55.803 -0.010 0.000 0.838 33 Q CB -0.947 27.792 28.738 0.001 0.000 0.899 33 Q HN 0.465 8.506 8.270 -0.045 0.201 0.423 34 T N 1.166 115.674 114.554 -0.078 0.000 2.701 34 T HA -0.291 4.050 4.350 -0.014 0.000 0.263 34 T C 1.923 176.541 174.700 -0.137 0.000 1.040 34 T CA 3.711 65.780 62.100 -0.053 0.000 1.147 34 T CB -0.084 68.811 68.868 0.045 0.000 0.865 34 T HN -0.086 8.094 8.240 -0.100 0.000 0.426 35 E N -0.992 119.003 120.200 -0.342 0.000 2.076 35 E HA -0.069 4.046 4.350 -0.392 0.000 0.190 35 E C 0.248 176.449 176.600 -0.665 0.000 0.979 35 E CA 1.595 57.592 56.400 -0.672 0.000 0.807 35 E CB 0.851 29.830 29.700 -1.202 0.000 0.761 35 E HN 0.038 8.170 8.360 -0.380 0.000 0.454 36 F N -3.112 116.856 119.950 0.029 0.000 2.564 36 F HA 0.539 5.081 4.527 0.024 0.000 0.329 36 F C -1.857 173.952 175.800 0.014 0.000 1.458 36 F CA -3.871 54.141 58.000 0.021 0.000 1.117 36 F CB -0.788 38.220 39.000 0.014 0.000 1.383 36 F HN -0.200 7.816 8.300 -0.280 0.116 0.571 37 P HA -0.138 4.437 4.420 0.055 -0.121 0.219 37 P C 0.119 177.466 177.300 0.078 0.000 1.153 37 P CA 2.213 65.359 63.100 0.076 0.000 0.865 37 P CB 0.192 31.925 31.700 0.055 0.000 0.788 38 S N -7.113 108.640 115.700 0.090 0.000 2.503 38 S HA -0.007 4.492 4.470 0.048 0.000 0.215 38 S C 1.382 176.017 174.600 0.057 0.000 1.003 38 S CA 0.894 59.130 58.200 0.062 0.000 0.910 38 S CB 0.136 63.367 63.200 0.050 0.000 0.790 38 S HN -0.267 8.083 8.310 0.114 0.029 0.514 39 L N 3.636 124.910 121.223 0.084 0.000 2.079 39 L HA -0.227 4.118 4.340 0.008 0.000 0.210 39 L C 1.074 177.968 176.870 0.040 0.000 1.081 39 L CA 2.855 57.723 54.840 0.046 0.000 0.752 39 L CB 0.098 42.189 42.059 0.054 0.000 0.896 39 L HN -0.071 8.131 8.230 0.139 0.111 0.433 40 L N -8.132 113.129 121.223 0.063 0.000 2.265 40 L HA -0.149 4.221 4.340 0.050 0.000 0.215 40 L C 0.874 177.765 176.870 0.035 0.000 1.117 40 L CA 1.216 56.087 54.840 0.052 0.000 0.782 40 L CB -1.672 40.423 42.059 0.059 0.000 0.914 40 L HN -0.357 7.916 8.230 0.087 0.009 0.441 41 K N -0.764 119.654 120.400 0.030 0.000 10.660 41 K HA -0.455 3.935 4.320 0.021 -0.057 0.523 41 K C -0.481 176.132 176.600 0.021 0.000 0.379 41 K CA 2.028 58.327 56.287 0.021 0.000 1.947 41 K CB -1.042 31.466 32.500 0.014 0.000 0.758 41 K HN 0.469 8.546 8.250 0.035 0.194 1.189 42 G N -2.467 106.345 108.800 0.021 0.000 2.753 42 G HA2 0.250 4.221 3.960 0.019 0.000 0.295 42 G HA3 0.250 4.219 3.960 0.015 0.000 0.295 42 G C 0.354 175.266 174.900 0.020 0.000 1.437 42 G CA -1.043 44.068 45.100 0.019 0.000 1.094 42 G HN -0.080 8.164 8.290 0.023 0.060 0.540 43 M N 3.638 123.250 119.600 0.019 0.000 2.190 43 M HA -0.612 3.882 4.480 0.023 0.000 0.252 43 M C 2.317 178.628 176.300 0.018 0.000 1.076 43 M CA 2.761 58.072 55.300 0.018 0.000 1.079 43 M CB -1.098 31.509 32.600 0.012 0.000 1.303 43 M HN 0.466 8.766 8.290 0.018 0.000 0.412 44 S N 0.125 115.833 115.700 0.014 0.000 2.389 44 S HA -0.376 4.099 4.470 0.009 0.000 0.231 44 S C 2.391 177.003 174.600 0.021 0.000 1.052 44 S CA 2.730 60.938 58.200 0.013 0.000 1.053 44 S CB -0.496 62.711 63.200 0.011 0.000 0.886 44 S HN 0.128 8.445 8.310 0.012 0.000 0.456 45 T N 5.012 119.581 114.554 0.025 0.000 2.822 45 T HA -0.310 4.215 4.350 0.028 -0.158 0.270 45 T C 1.500 176.229 174.700 0.049 0.000 1.064 45 T CA 3.650 65.769 62.100 0.031 0.000 1.131 45 T CB -0.384 68.501 68.868 0.027 0.000 0.858 45 T HN 0.206 8.332 8.240 0.022 0.127 0.483 46 L N 1.356 122.612 121.223 0.055 0.000 2.089 46 L HA -0.448 3.961 4.340 0.114 0.000 0.213 46 L C 1.102 178.036 176.870 0.106 0.000 1.079 46 L CA 3.502 58.392 54.840 0.085 0.000 0.758 46 L CB -0.215 41.876 42.059 0.052 0.000 0.891 46 L HN 0.241 8.326 8.230 0.040 0.169 0.433 47 D N -1.923 118.514 120.400 0.062 0.000 2.087 47 D HA -0.413 4.263 4.640 0.059 0.000 0.192 47 D C 1.935 178.295 176.300 0.100 0.000 0.993 47 D CA 4.036 58.075 54.000 0.065 0.000 0.828 47 D CB -0.056 40.764 40.800 0.033 0.000 0.968 47 D HN 0.147 8.419 8.370 0.040 0.122 0.448 48 E N 0.215 120.457 120.200 0.071 0.000 2.028 48 E HA -0.346 4.037 4.350 0.055 0.000 0.191 48 E C 2.584 179.225 176.600 0.069 0.000 0.988 48 E CA 2.527 58.962 56.400 0.058 0.000 0.799 48 E CB 0.027 29.748 29.700 0.034 0.000 0.755 48 E HN -0.740 7.654 8.360 0.057 0.000 0.447 49 L N 0.165 121.433 121.223 0.075 0.000 1.971 49 L HA -0.369 3.985 4.340 0.022 0.000 0.215 49 L C 1.406 178.331 176.870 0.091 0.000 1.072 49 L CA 3.320 58.198 54.840 0.064 0.000 0.758 49 L CB -0.352 41.749 42.059 0.070 0.000 0.889 49 L HN 0.324 8.598 8.230 0.073 0.000 0.433 50 F N -0.887 119.072 119.950 0.015 0.000 2.126 50 F HA -0.520 4.028 4.527 0.035 0.000 0.299 50 F C 1.744 177.557 175.800 0.021 0.000 1.096 50 F CA 4.221 62.237 58.000 0.027 0.000 1.255 50 F CB 0.063 39.084 39.000 0.035 0.000 0.997 50 F HN 0.405 8.763 8.300 0.297 0.120 0.479 51 E N 0.091 120.430 120.200 0.232 0.000 2.085 51 E HA -0.570 3.889 4.350 0.181 0.000 0.194 51 E C 1.729 178.346 176.600 0.029 0.000 0.994 51 E CA 3.418 59.899 56.400 0.134 0.000 0.801 51 E CB -0.234 29.529 29.700 0.105 0.000 0.743 51 E HN 0.111 8.510 8.360 0.241 0.105 0.453 52 E N -0.807 119.395 120.200 0.004 0.000 2.028 52 E HA -0.261 4.075 4.350 -0.023 0.000 0.190 52 E C 2.633 179.185 176.600 -0.080 0.000 0.984 52 E CA 2.466 58.847 56.400 -0.032 0.000 0.800 52 E CB 0.191 29.874 29.700 -0.028 0.000 0.758 52 E HN -0.316 7.970 8.360 0.030 0.091 0.448 53 L N -0.277 120.874 121.223 -0.121 0.000 1.970 53 L HA -0.293 3.953 4.340 -0.158 0.000 0.212 53 L C 1.874 178.607 176.870 -0.228 0.000 1.071 53 L CA 2.856 57.585 54.840 -0.186 0.000 0.751 53 L CB 0.353 42.279 42.059 -0.222 0.000 0.889 53 L HN 0.454 8.522 8.230 -0.092 0.107 0.432 54 D N -3.457 116.736 120.400 -0.344 0.000 3.008 54 D HA -0.013 4.456 4.640 -0.286 0.000 0.242 54 D C 0.017 176.234 176.300 -0.137 0.000 1.222 54 D CA -1.047 52.751 54.000 -0.337 0.000 0.883 54 D CB -1.630 38.766 40.800 -0.673 0.000 1.110 54 D HN 0.176 8.188 8.370 -0.409 0.113 0.455 55 K N 1.822 122.162 120.400 -0.100 0.000 2.044 55 K HA -0.283 4.016 4.320 -0.036 0.000 0.210 55 K C 1.257 177.840 176.600 -0.027 0.000 1.049 55 K CA 2.341 58.597 56.287 -0.051 0.000 0.927 55 K CB -0.320 32.149 32.500 -0.053 0.000 0.713 55 K HN -0.008 8.065 8.250 -0.122 0.104 0.443 56 A N -3.616 119.185 122.820 -0.031 0.000 1.878 56 A HA 0.104 4.421 4.320 -0.004 0.000 0.213 56 A C 1.814 179.403 177.584 0.008 0.000 1.192 56 A CA 1.690 53.721 52.037 -0.010 0.000 0.619 56 A CB 0.148 19.140 19.000 -0.014 0.000 0.837 56 A HN 0.216 8.769 8.150 -0.050 -0.433 0.446 57 G N -2.627 106.177 108.800 0.006 0.000 2.421 57 G HA2 -0.164 3.825 3.960 0.050 0.000 0.217 57 G HA3 -0.164 4.104 3.960 0.046 -0.281 0.217 57 G C 0.070 175.016 174.900 0.076 0.000 1.143 57 G CA 0.174 45.300 45.100 0.043 0.000 0.784 57 G HN -0.242 8.109 8.290 -0.022 -0.074 0.541 58 D N -0.713 119.734 120.400 0.078 0.000 3.958 58 D HA -0.511 4.268 4.640 0.132 -0.059 0.210 58 D C 1.222 177.686 176.300 0.273 0.000 1.329 58 D CA 3.336 57.419 54.000 0.139 0.000 2.355 58 D CB -1.324 39.533 40.800 0.095 0.000 1.233 58 D HN 0.396 8.744 8.370 0.025 0.037 0.407 59 G N -2.554 106.383 108.800 0.229 0.000 2.447 59 G HA2 -0.107 3.973 3.960 0.200 0.000 0.211 59 G HA3 -0.107 3.945 3.960 0.155 0.000 0.211 59 G C -0.520 174.606 174.900 0.377 0.000 1.184 59 G CA 0.573 45.815 45.100 0.237 0.000 0.813 59 G HN 0.116 8.424 8.290 0.160 0.078 0.540 60 E N -0.103 120.289 120.200 0.320 0.000 2.248 60 E HA 0.473 5.264 4.350 0.495 -0.143 0.267 60 E C -1.645 175.097 176.600 0.236 0.000 0.877 60 E CA -1.760 54.842 56.400 0.336 0.000 0.759 60 E CB 3.483 33.306 29.700 0.205 0.000 1.182 60 E HN -0.698 7.796 8.360 0.223 0.000 0.418 61 V N 5.107 125.161 119.914 0.234 0.000 2.389 61 V HA 0.063 4.347 4.120 0.001 -0.164 0.264 61 V C -0.447 175.849 176.094 0.337 0.000 1.049 61 V CA -0.327 62.056 62.300 0.138 0.000 0.932 61 V CB 0.443 32.328 31.823 0.102 0.000 1.011 61 V HN 0.737 9.042 8.190 0.374 0.110 0.475 62 S N 8.166 124.008 115.700 0.235 0.000 2.624 62 S HA 0.313 5.250 4.470 0.482 -0.177 0.263 62 S C 1.038 175.670 174.600 0.052 0.000 1.287 62 S CA -1.276 57.084 58.200 0.267 0.000 0.990 62 S CB 1.602 64.887 63.200 0.141 0.000 0.950 62 S HN 0.082 8.466 8.310 0.123 0.000 0.561 63 F N 3.000 122.663 119.950 -0.478 0.000 2.202 63 F HA -0.376 3.160 4.527 -1.651 0.000 0.301 63 F C 1.132 176.745 175.800 -0.311 0.000 1.082 63 F CA 3.785 61.217 58.000 -0.948 0.000 1.313 63 F CB 0.168 38.626 39.000 -0.904 0.000 1.024 63 F HN 0.355 8.675 8.300 0.033 0.000 0.495 64 E N -1.827 118.226 120.200 -0.244 0.000 2.033 64 E HA -0.465 3.723 4.350 -0.269 0.000 0.199 64 E C 2.294 178.760 176.600 -0.224 0.000 1.011 64 E CA 3.630 59.901 56.400 -0.215 0.000 0.815 64 E CB -0.826 28.825 29.700 -0.080 0.000 0.755 64 E HN 0.258 8.547 8.360 -0.080 0.023 0.451 65 E N -1.583 118.536 120.200 -0.135 0.000 2.072 65 E HA -0.245 4.023 4.350 -0.136 0.000 0.191 65 E C 2.490 179.009 176.600 -0.135 0.000 0.985 65 E CA 1.870 58.198 56.400 -0.119 0.000 0.801 65 E CB -0.359 29.291 29.700 -0.084 0.000 0.750 65 E HN -0.896 7.329 8.360 -0.083 0.085 0.452 66 F N 2.180 121.962 119.950 -0.279 0.000 2.126 66 F HA -0.414 4.053 4.527 -0.101 0.000 0.299 66 F C 1.640 177.232 175.800 -0.347 0.000 1.096 66 F CA 3.692 61.546 58.000 -0.244 0.000 1.255 66 F CB 0.134 38.995 39.000 -0.231 0.000 0.997 66 F HN 0.489 8.610 8.300 -0.011 0.172 0.479 67 Q N -1.740 117.789 119.800 -0.452 0.000 2.181 67 Q HA -0.420 3.679 4.340 -0.402 0.000 0.205 67 Q C 2.327 178.135 176.000 -0.319 0.000 0.980 67 Q CA 3.283 58.820 55.803 -0.444 0.000 0.862 67 Q CB -0.299 28.131 28.738 -0.514 0.000 0.905 67 Q HN 0.331 8.149 8.270 -0.582 0.103 0.429 68 V N 0.056 119.803 119.914 -0.279 0.000 2.332 68 V HA -0.493 3.511 4.120 -0.194 0.000 0.248 68 V C 1.658 177.593 176.094 -0.265 0.000 1.055 68 V CA 3.600 65.764 62.300 -0.227 0.000 1.038 68 V CB -0.504 31.210 31.823 -0.182 0.000 0.651 68 V HN -0.175 7.711 8.190 -0.274 0.139 0.450 69 L N -0.905 120.100 121.223 -0.363 0.000 2.017 69 L HA -0.374 3.778 4.340 -0.313 0.000 0.208 69 L C 1.739 178.348 176.870 -0.435 0.000 1.073 69 L CA 2.838 57.419 54.840 -0.431 0.000 0.745 69 L CB -1.020 40.661 42.059 -0.630 0.000 0.894 69 L HN -0.401 7.467 8.230 -0.400 0.122 0.432 70 V N -0.379 119.254 119.914 -0.469 0.000 2.324 70 V HA -0.613 3.311 4.120 -0.327 0.000 0.250 70 V C 2.264 178.222 176.094 -0.225 0.000 1.060 70 V CA 4.595 66.710 62.300 -0.309 0.000 1.042 70 V CB -1.115 30.595 31.823 -0.188 0.000 0.650 70 V HN 0.468 8.147 8.190 -0.567 0.170 0.450 71 K N -2.102 118.175 120.400 -0.204 0.000 2.211 71 K HA -0.324 3.919 4.320 -0.128 0.000 0.204 71 K C 1.962 178.470 176.600 -0.154 0.000 1.047 71 K CA 3.067 59.262 56.287 -0.154 0.000 0.935 71 K CB -0.514 31.904 32.500 -0.136 0.000 0.728 71 K HN 0.176 8.185 8.250 -0.229 0.103 0.452 72 K N -1.999 118.289 120.400 -0.188 0.000 2.021 72 K HA -0.214 4.022 4.320 -0.141 0.000 0.205 72 K C 2.397 178.874 176.600 -0.205 0.000 1.047 72 K CA 2.699 58.879 56.287 -0.178 0.000 0.943 72 K CB 0.455 32.846 32.500 -0.181 0.000 0.725 72 K HN -0.440 7.511 8.250 -0.226 0.163 0.439 73 I N -2.780 117.617 120.570 -0.287 0.000 2.335 73 I HA -0.529 3.425 4.170 -0.360 0.000 0.251 73 I C 1.275 177.253 176.117 -0.233 0.000 1.129 73 I CA 2.969 64.055 61.300 -0.358 0.000 1.402 73 I CB -0.070 37.567 38.000 -0.606 0.000 1.069 73 I HN 0.023 8.042 8.210 -0.318 0.000 0.424 74 S N -4.869 110.728 115.700 -0.171 0.000 1.707 74 S HA -0.457 3.954 4.470 -0.098 0.000 0.235 74 S C -0.035 174.520 174.600 -0.076 0.000 0.875 74 S CA 2.860 60.995 58.200 -0.108 0.000 1.437 74 S CB -1.710 61.435 63.200 -0.092 0.000 1.819 74 S HN 0.476 8.660 8.310 -0.186 0.014 0.531 75 Q N 0.000 119.753 119.800 -0.079 0.000 2.315 75 Q HA 0.000 4.332 4.340 -0.013 0.000 0.214 75 Q CA 0.000 55.787 55.803 -0.026 0.000 1.022 75 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 75 Q HN 0.000 8.095 8.270 -0.121 0.103 0.481