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 1qk9_5_A DATA FIRST_RESID 1 DATA SEQUENCE ASASPKQRRS IIRDRGPMYD DPTLPEGWTR KLKQRKSGRS AGKYDVYLIN DATA SEQUENCE PQGKAFRSKV ELIAYFEKVG DTSLDPNDFD FTVTGRGSGS GC 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 A HA 0.000 4.320 4.320 0.001 0.000 0.244 1 A C 0.000 177.584 177.584 0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 0.000 0.000 0.831 2 S N 3.123 118.824 115.700 0.001 0.000 3.551 2 S HA -0.208 4.263 4.470 0.001 0.000 0.547 2 S C -0.488 174.112 174.600 0.001 0.000 0.699 2 S CA 0.015 58.216 58.200 0.001 0.000 1.399 2 S CB 0.339 63.539 63.200 0.001 0.000 0.922 2 S HN 0.208 8.519 8.310 0.001 0.000 0.818 3 A N 3.710 126.531 122.820 0.001 0.000 2.381 3 A HA -0.123 4.198 4.320 0.001 0.000 0.283 3 A C -1.138 176.446 177.584 0.000 0.000 1.419 3 A CA 0.420 52.457 52.037 0.001 0.000 0.727 3 A CB -0.364 18.636 19.000 0.000 0.000 1.152 3 A HN 0.239 8.389 8.150 0.001 0.000 0.366 4 S N 0.275 115.975 115.700 0.000 0.000 2.336 4 S HA -0.169 4.301 4.470 0.000 0.000 0.216 4 S C -0.293 174.307 174.600 0.000 0.000 1.032 4 S CA 0.966 59.166 58.200 0.000 0.000 0.973 4 S CB 0.014 63.214 63.200 0.000 0.000 0.888 4 S HN 0.335 8.645 8.310 0.001 0.000 0.455 5 P HA 0.068 4.488 4.420 -0.000 0.000 0.230 5 P C -0.741 176.559 177.300 -0.000 0.000 1.168 5 P CA 0.768 63.868 63.100 0.000 0.000 0.793 5 P CB 0.236 31.936 31.700 0.000 0.000 0.851 6 K N 1.228 121.628 120.400 -0.000 0.000 2.307 6 K HA 0.032 4.352 4.320 -0.000 0.000 0.240 6 K C -1.038 175.562 176.600 -0.001 0.000 1.214 6 K CA 0.324 56.611 56.287 -0.000 0.000 1.149 6 K CB -1.555 30.945 32.500 0.000 0.000 1.668 6 K HN 0.120 8.335 8.250 0.000 0.035 0.314 7 Q N -0.620 119.179 119.800 -0.001 0.000 3.214 7 Q HA 0.115 4.455 4.340 -0.001 0.000 0.277 7 Q C -1.166 174.833 176.000 -0.002 0.000 0.737 7 Q CA -0.326 55.476 55.803 -0.001 0.000 0.971 7 Q CB -0.203 28.535 28.738 -0.001 0.000 1.528 7 Q HN -0.331 7.890 8.270 -0.001 0.049 0.375 8 R N 0.367 120.865 120.500 -0.002 0.000 2.536 8 R HA 0.238 4.576 4.340 -0.002 0.000 0.279 8 R C -0.465 175.834 176.300 -0.003 0.000 1.001 8 R CA -0.186 55.912 56.100 -0.002 0.000 1.027 8 R CB 1.187 31.486 30.300 -0.003 0.000 1.096 8 R HN 0.093 8.362 8.270 -0.002 0.000 0.502 9 R N 1.093 121.592 120.500 -0.003 0.000 2.869 9 R HA 0.189 4.527 4.340 -0.003 0.000 0.263 9 R C -1.251 175.047 176.300 -0.003 0.000 1.066 9 R CA -0.825 55.273 56.100 -0.003 0.000 0.960 9 R CB 1.239 31.537 30.300 -0.003 0.000 1.221 9 R HN 0.224 8.492 8.270 -0.003 0.000 0.474 10 S N -0.297 115.401 115.700 -0.004 0.000 3.367 10 S HA -0.243 4.225 4.470 -0.004 0.000 0.479 10 S C -1.104 173.493 174.600 -0.004 0.000 0.735 10 S CA 0.295 58.493 58.200 -0.004 0.000 1.365 10 S CB 0.003 63.200 63.200 -0.004 0.000 1.037 10 S HN -0.003 8.305 8.310 -0.003 0.000 0.752 11 I N 2.959 123.527 120.570 -0.004 0.000 2.519 11 I HA 0.002 4.169 4.170 -0.005 0.000 0.287 11 I C 0.303 176.418 176.117 -0.004 0.000 1.047 11 I CA -0.694 60.603 61.300 -0.005 0.000 1.381 11 I CB 0.856 38.852 38.000 -0.005 0.000 1.417 11 I HN -0.283 7.924 8.210 -0.004 0.000 0.540 12 I N 9.681 130.248 120.570 -0.004 0.000 2.664 12 I HA 0.047 4.214 4.170 -0.004 0.000 0.291 12 I C -1.077 175.038 176.117 -0.003 0.000 1.120 12 I CA -1.293 60.005 61.300 -0.004 0.000 1.503 12 I CB -2.695 35.302 38.000 -0.005 0.000 1.506 12 I HN 0.243 8.450 8.210 -0.005 0.000 0.621 13 R N -0.270 120.229 120.500 -0.003 0.000 3.322 13 R HA -0.367 3.971 4.340 -0.003 0.000 0.253 13 R C -1.130 175.169 176.300 -0.001 0.000 0.987 13 R CA 0.839 56.938 56.100 -0.001 0.000 0.666 13 R CB -1.350 28.951 30.300 0.002 0.000 1.072 13 R HN -0.204 7.993 8.270 -0.003 0.071 0.447 14 D N -1.899 118.499 120.400 -0.004 0.000 2.539 14 D HA 0.065 4.705 4.640 -0.001 0.000 0.280 14 D C 0.465 176.759 176.300 -0.010 0.000 1.208 14 D CA -0.303 53.694 54.000 -0.004 0.000 1.088 14 D CB 0.638 41.435 40.800 -0.005 0.000 1.149 14 D HN -0.465 7.900 8.370 -0.005 0.002 0.596 15 R N -3.388 117.103 120.500 -0.014 0.000 3.577 15 R HA -0.349 3.974 4.340 -0.028 0.000 0.589 15 R C -0.918 175.362 176.300 -0.035 0.000 0.309 15 R CA 1.091 57.175 56.100 -0.025 0.000 1.817 15 R CB 0.074 30.359 30.300 -0.024 0.000 1.018 15 R HN 0.291 8.555 8.270 -0.011 0.000 0.587 16 G N -1.131 107.634 108.800 -0.058 0.000 2.562 16 G HA2 0.123 4.038 3.960 -0.075 0.000 0.190 16 G HA3 0.123 4.042 3.960 -0.068 0.000 0.190 16 G C -2.357 172.471 174.900 -0.120 0.000 1.196 16 G CA -0.285 44.767 45.100 -0.079 0.000 0.986 16 G HN -0.255 7.998 8.290 -0.063 0.000 0.512 17 P HA 0.240 4.789 4.420 -0.109 -0.195 0.282 17 P C -1.340 175.906 177.300 -0.090 0.000 1.286 17 P CA -0.513 62.510 63.100 -0.128 0.000 0.777 17 P CB 1.191 32.817 31.700 -0.124 0.000 1.184 18 M N -1.610 118.017 119.600 0.045 0.000 2.150 18 M HA 0.260 4.660 4.480 -0.133 0.000 0.255 18 M C -1.236 175.218 176.300 0.256 0.000 0.963 18 M CA -0.045 55.272 55.300 0.029 0.000 1.033 18 M CB 1.476 34.102 32.600 0.043 0.000 2.007 18 M HN 0.094 8.488 8.290 0.173 0.000 0.462 19 Y N 1.144 121.498 120.300 0.090 0.000 2.134 19 Y HA -0.177 4.519 4.550 0.114 -0.078 0.283 19 Y C 0.333 176.277 175.900 0.073 0.000 1.108 19 Y CA -0.243 57.910 58.100 0.088 0.000 1.096 19 Y CB -0.239 38.259 38.460 0.063 0.000 1.005 19 Y HN 0.100 8.242 8.280 -0.230 0.000 0.487 20 D N 1.078 121.604 120.400 0.211 0.000 2.479 20 D HA -0.145 4.573 4.640 0.131 0.000 0.253 20 D C -0.812 175.554 176.300 0.111 0.000 1.278 20 D CA 1.218 55.295 54.000 0.129 0.000 1.145 20 D CB -1.794 39.055 40.800 0.081 0.000 1.118 20 D HN -0.043 8.439 8.370 0.187 0.000 0.513 21 D N 1.771 122.253 120.400 0.136 0.000 2.458 21 D HA 0.321 5.022 4.640 0.102 0.000 0.258 21 D C -1.323 175.059 176.300 0.137 0.000 1.134 21 D CA -2.876 51.202 54.000 0.130 0.000 0.915 21 D CB 1.372 42.265 40.800 0.154 0.000 1.028 21 D HN -0.288 8.159 8.370 0.155 0.017 0.508 22 P HA 0.249 4.754 4.420 0.141 0.000 0.266 22 P C -0.360 177.007 177.300 0.113 0.000 1.381 22 P CA -0.054 63.115 63.100 0.116 0.000 0.940 22 P CB 0.559 32.309 31.700 0.084 0.000 1.435 23 T N 0.164 114.780 114.554 0.103 0.000 3.607 23 T HA 0.021 4.415 4.350 0.073 0.000 0.225 23 T C -0.935 173.821 174.700 0.092 0.000 0.904 23 T CA -0.383 61.766 62.100 0.082 0.000 0.962 23 T CB -1.889 67.015 68.868 0.059 0.000 1.221 23 T HN -0.175 8.042 8.240 0.105 0.087 0.641 24 L N -0.742 120.562 121.223 0.134 0.000 2.250 24 L HA 0.475 4.860 4.340 0.075 0.000 0.252 24 L C -2.212 174.762 176.870 0.174 0.000 1.054 24 L CA -3.382 51.547 54.840 0.149 0.000 0.856 24 L CB -0.390 41.820 42.059 0.252 0.000 1.443 24 L HN -0.820 7.406 8.230 0.152 0.094 0.427 25 P HA -0.074 4.408 4.420 0.104 0.000 0.271 25 P C -1.328 176.145 177.300 0.289 0.000 1.228 25 P CA -0.183 63.032 63.100 0.191 0.000 0.797 25 P CB 0.498 32.301 31.700 0.172 0.000 0.914 26 E N 1.686 122.013 120.200 0.211 0.000 2.765 26 E HA -0.340 4.083 4.350 0.123 0.000 0.256 26 E C 1.283 177.987 176.600 0.174 0.000 0.935 26 E CA 1.574 58.069 56.400 0.159 0.000 0.954 26 E CB -0.147 29.618 29.700 0.108 0.000 0.908 26 E HN 0.143 8.602 8.360 0.165 0.000 0.500 27 G N 5.668 114.531 108.800 0.104 0.000 2.990 27 G HA2 -0.466 3.465 3.960 -0.049 0.000 0.225 27 G HA3 -0.466 3.497 3.960 0.004 0.000 0.225 27 G C -0.404 174.526 174.900 0.050 0.000 1.304 27 G CA 0.134 45.247 45.100 0.021 0.000 0.816 27 G HN 0.535 8.880 8.290 0.093 0.000 0.528 28 W N 4.050 125.411 121.300 0.103 0.000 2.477 28 W HA -0.228 4.730 4.660 0.126 -0.222 0.339 28 W C -0.055 176.537 176.519 0.122 0.000 1.195 28 W CA 1.663 59.096 57.345 0.146 0.000 1.324 28 W CB 0.210 29.828 29.460 0.262 0.000 1.170 28 W HN -0.230 8.042 8.180 0.310 0.094 0.570 29 T N 0.566 115.368 114.554 0.413 0.000 2.618 29 T HA 0.483 5.085 4.350 0.266 -0.093 0.286 29 T C -1.301 173.592 174.700 0.322 0.000 1.027 29 T CA -1.725 60.544 62.100 0.282 0.000 1.063 29 T CB 3.531 72.489 68.868 0.151 0.000 1.440 29 T HN 0.805 9.211 8.240 0.478 0.121 0.505 30 R N -0.431 120.215 120.500 0.245 0.000 2.716 30 R HA 0.730 5.456 4.340 0.305 -0.203 0.271 30 R C -2.294 174.140 176.300 0.224 0.000 1.028 30 R CA -0.718 55.542 56.100 0.266 0.000 0.883 30 R CB 3.945 34.408 30.300 0.272 0.000 1.250 30 R HN -0.180 8.208 8.270 0.197 0.000 0.465 31 K N 0.560 121.115 120.400 0.257 0.000 2.642 31 K HA 0.369 4.962 4.320 0.248 -0.124 0.290 31 K C -2.966 173.781 176.600 0.245 0.000 1.006 31 K CA -0.067 56.337 56.287 0.194 0.000 0.869 31 K CB 4.461 36.977 32.500 0.028 0.000 1.499 31 K HN 0.596 8.941 8.250 0.326 0.100 0.403 32 L N -1.562 119.716 121.223 0.091 0.000 2.327 32 L HA 0.962 5.800 4.340 0.515 -0.190 0.258 32 L C -1.088 175.589 176.870 -0.323 0.000 1.024 32 L CA -2.254 52.677 54.840 0.152 0.000 0.825 32 L CB 3.344 45.645 42.059 0.404 0.000 1.386 32 L HN 0.044 8.273 8.230 -0.002 0.000 0.417 33 K N 0.010 120.372 120.400 -0.065 0.000 2.578 33 K HA 0.294 4.308 4.320 -0.512 0.000 0.250 33 K C -1.423 174.969 176.600 -0.345 0.000 0.955 33 K CA -1.025 55.090 56.287 -0.286 0.000 0.825 33 K CB 3.060 35.447 32.500 -0.189 0.000 1.151 33 K HN 0.055 8.478 8.250 0.289 0.000 0.432 34 Q N 5.595 125.008 119.800 -0.646 0.000 2.471 34 Q HA -0.186 3.405 4.340 -1.432 -0.111 0.223 34 Q C -0.634 175.131 176.000 -0.393 0.000 1.045 34 Q CA 1.167 56.427 55.803 -0.906 0.000 0.956 34 Q CB 1.256 29.487 28.738 -0.845 0.000 1.249 34 Q HN 0.382 8.305 8.270 -0.578 0.000 0.549 35 R N 1.343 121.671 120.500 -0.287 0.000 2.535 35 R HA 0.197 4.463 4.340 -0.123 0.000 0.274 35 R C -1.304 174.950 176.300 -0.077 0.000 1.090 35 R CA -0.536 55.484 56.100 -0.133 0.000 0.930 35 R CB 1.426 31.677 30.300 -0.082 0.000 1.223 35 R HN 0.265 8.332 8.270 -0.338 0.000 0.441 36 K N 5.394 125.762 120.400 -0.053 0.000 2.128 36 K HA -0.015 4.294 4.320 -0.018 0.000 0.202 36 K C 0.815 177.407 176.600 -0.014 0.000 1.050 36 K CA 1.282 57.553 56.287 -0.026 0.000 0.966 36 K CB -0.401 32.085 32.500 -0.022 0.000 0.759 36 K HN 0.569 8.784 8.250 -0.058 0.000 0.454 37 S N -3.192 112.497 115.700 -0.018 0.000 4.158 37 S HA -0.340 4.122 4.470 -0.013 0.000 0.535 37 S C 0.907 175.503 174.600 -0.006 0.000 1.843 37 S CA 2.710 60.903 58.200 -0.011 0.000 4.225 37 S CB -0.575 62.622 63.200 -0.005 0.000 0.460 37 S HN -0.008 8.286 8.310 -0.026 0.000 0.454 38 G N -0.288 108.512 108.800 -0.001 0.000 3.655 38 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.219 38 G HA3 -0.124 3.836 3.960 0.001 0.000 0.219 38 G C -0.915 173.988 174.900 0.005 0.000 0.933 38 G CA 0.418 45.519 45.100 0.001 0.000 0.856 38 G HN 0.311 8.587 8.290 0.002 0.015 0.523 39 R N -1.830 118.674 120.500 0.007 0.000 2.302 39 R HA 0.331 4.677 4.340 0.010 0.000 0.187 39 R C -0.005 176.305 176.300 0.015 0.000 0.904 39 R CA 0.352 56.459 56.100 0.010 0.000 1.105 39 R CB 0.510 30.815 30.300 0.008 0.000 1.239 39 R HN -0.057 8.216 8.270 0.006 0.000 0.620 40 S N 2.059 117.769 115.700 0.017 0.000 2.489 40 S HA 0.074 4.561 4.470 0.029 0.000 0.237 40 S C -1.125 173.493 174.600 0.030 0.000 1.220 40 S CA -0.947 57.268 58.200 0.025 0.000 1.231 40 S CB -0.429 62.786 63.200 0.025 0.000 0.900 40 S HN -0.274 8.043 8.310 0.012 0.000 0.492 41 A N 0.383 123.219 122.820 0.026 0.000 2.454 41 A HA -0.135 4.331 4.320 0.009 -0.141 0.256 41 A C 1.105 178.718 177.584 0.049 0.000 1.132 41 A CA 1.028 53.080 52.037 0.024 0.000 0.810 41 A CB 0.273 19.285 19.000 0.020 0.000 1.083 41 A HN -0.559 7.525 8.150 0.023 0.080 0.516 42 G N -3.550 105.275 108.800 0.042 0.000 2.269 42 G HA2 -0.406 3.649 3.960 0.157 0.000 0.277 42 G HA3 -0.406 3.590 3.960 0.060 0.000 0.277 42 G C -0.463 174.552 174.900 0.193 0.000 1.008 42 G CA 0.768 45.934 45.100 0.110 0.000 0.774 42 G HN -0.164 8.133 8.290 0.011 0.000 0.511 43 K N -0.117 120.334 120.400 0.085 0.000 2.234 43 K HA 0.099 4.569 4.320 0.250 0.000 0.282 43 K C -0.914 175.735 176.600 0.082 0.000 1.039 43 K CA -0.483 55.889 56.287 0.142 0.000 0.928 43 K CB 0.921 33.462 32.500 0.069 0.000 1.039 43 K HN -0.378 7.841 8.250 0.019 0.043 0.470 44 Y N 2.830 123.163 120.300 0.055 0.000 2.488 44 Y HA 0.215 5.032 4.550 0.068 -0.226 0.325 44 Y C 0.011 175.949 175.900 0.064 0.000 1.204 44 Y CA -0.704 57.441 58.100 0.074 0.000 1.229 44 Y CB 2.751 41.276 38.460 0.108 0.000 1.274 44 Y HN 0.136 8.713 8.280 0.494 0.000 0.493 45 D N -1.799 118.748 120.400 0.245 0.000 2.738 45 D HA 0.237 4.891 4.640 0.024 0.000 0.237 45 D C -1.999 174.402 176.300 0.168 0.000 1.123 45 D CA -0.983 53.085 54.000 0.114 0.000 0.856 45 D CB 3.973 44.800 40.800 0.044 0.000 1.552 45 D HN -0.123 8.495 8.370 0.290 -0.074 0.480 46 V N 2.714 122.579 119.914 -0.081 0.000 2.644 46 V HA 0.167 4.476 4.120 0.316 0.000 0.295 46 V C -1.917 174.052 176.094 -0.209 0.000 1.053 46 V CA -0.908 61.433 62.300 0.069 0.000 0.987 46 V CB 1.883 33.808 31.823 0.170 0.000 1.006 46 V HN 0.452 8.531 8.190 -0.184 0.000 0.472 47 Y N 4.071 124.467 120.300 0.160 0.000 2.317 47 Y HA 0.296 5.151 4.550 0.157 -0.210 0.329 47 Y C -1.217 174.824 175.900 0.235 0.000 1.101 47 Y CA -2.019 56.175 58.100 0.156 0.000 1.228 47 Y CB 1.371 39.869 38.460 0.063 0.000 1.123 47 Y HN 0.224 8.792 8.280 0.480 0.000 0.457 48 L N 3.427 124.923 121.223 0.455 0.000 2.261 48 L HA 0.284 4.990 4.340 0.424 -0.111 0.289 48 L C -0.564 176.597 176.870 0.485 0.000 1.059 48 L CA -0.584 54.536 54.840 0.468 0.000 0.816 48 L CB 0.800 43.116 42.059 0.427 0.000 1.191 48 L HN 0.477 8.998 8.230 0.485 0.000 0.431 49 I N 3.923 124.718 120.570 0.374 0.000 2.371 49 I HA 0.300 4.626 4.170 -0.059 -0.192 0.290 49 I C -0.175 175.835 176.117 -0.178 0.000 1.028 49 I CA -1.056 60.293 61.300 0.082 0.000 1.345 49 I CB 0.003 38.014 38.000 0.019 0.000 1.407 49 I HN 0.707 9.084 8.210 0.369 0.055 0.501 50 N N 8.847 127.114 118.700 -0.721 0.000 2.514 50 N HA 0.309 3.097 4.740 -3.254 0.000 0.277 50 N C -0.546 174.429 175.510 -0.890 0.000 1.126 50 N CA -2.509 49.641 53.050 -1.501 0.000 0.978 50 N CB 1.097 39.033 38.487 -0.919 0.000 1.106 50 N HN 0.826 8.722 8.380 -0.612 0.116 0.461 51 P HA -0.361 3.865 4.420 -0.322 0.000 0.222 51 P C 0.656 177.767 177.300 -0.315 0.000 1.159 51 P CA 2.500 65.330 63.100 -0.449 0.000 0.920 51 P CB 0.133 31.615 31.700 -0.362 0.000 0.793 52 Q N -4.117 115.486 119.800 -0.328 0.000 2.268 52 Q HA -0.301 3.935 4.340 -0.174 0.000 0.210 52 Q C 1.504 177.371 176.000 -0.222 0.000 0.988 52 Q CA 1.577 57.235 55.803 -0.241 0.000 0.883 52 Q CB 0.509 29.085 28.738 -0.269 0.000 0.911 52 Q HN -0.514 7.762 8.270 -0.390 -0.241 0.430 53 G N -2.878 105.755 108.800 -0.279 0.000 2.151 53 G HA2 -0.298 3.562 3.960 -0.167 0.000 0.140 53 G HA3 -0.298 3.543 3.960 -0.199 0.000 0.140 53 G C -1.582 173.161 174.900 -0.263 0.000 1.020 53 G CA -0.484 44.483 45.100 -0.221 0.000 0.688 53 G HN 0.380 8.273 8.290 -0.367 0.177 0.500 54 K N 0.353 120.508 120.400 -0.409 0.000 2.110 54 K HA 0.250 4.354 4.320 -0.360 0.000 0.263 54 K C -1.981 174.264 176.600 -0.592 0.000 0.975 54 K CA -1.433 54.532 56.287 -0.535 0.000 0.895 54 K CB 2.321 34.334 32.500 -0.812 0.000 1.060 54 K HN -0.560 7.406 8.250 -0.475 0.000 0.448 55 A N 4.209 126.757 122.820 -0.453 0.000 2.277 55 A HA 0.161 4.382 4.320 -0.165 0.000 0.318 55 A C -1.452 176.026 177.584 -0.177 0.000 1.339 55 A CA -1.142 50.771 52.037 -0.208 0.000 0.875 55 A CB 0.741 19.753 19.000 0.021 0.000 1.158 55 A HN 0.241 8.165 8.150 -0.378 0.000 0.514 56 F N 4.075 124.109 119.950 0.140 0.000 2.411 56 F HA 0.100 4.652 4.527 0.042 0.000 0.355 56 F C 0.154 175.962 175.800 0.014 0.000 1.117 56 F CA -0.908 57.144 58.000 0.087 0.000 1.139 56 F CB 1.507 40.572 39.000 0.107 0.000 1.120 56 F HN 0.399 8.713 8.300 0.024 0.000 0.493 57 R N 2.514 123.017 120.500 0.005 0.000 2.300 57 R HA 0.090 4.327 4.340 -0.562 -0.234 0.199 57 R C -1.221 174.686 176.300 -0.656 0.000 0.920 57 R CA 0.670 56.520 56.100 -0.417 0.000 1.046 57 R CB 1.533 31.553 30.300 -0.466 0.000 0.984 57 R HN 0.398 8.722 8.270 0.090 0.000 0.493 58 S N -5.658 109.811 115.700 -0.384 0.000 2.688 58 S HA 0.188 3.891 4.470 -1.277 0.000 0.275 58 S C -0.750 173.980 174.600 0.218 0.000 1.175 58 S CA -0.674 57.263 58.200 -0.438 0.000 0.818 58 S CB 2.750 65.809 63.200 -0.236 0.000 1.157 58 S HN -0.771 7.464 8.310 -0.047 0.046 0.482 59 K N 1.318 121.943 120.400 0.376 0.000 2.076 59 K HA -0.059 4.453 4.320 0.321 0.000 0.204 59 K C 1.588 178.214 176.600 0.044 0.000 1.051 59 K CA 2.752 59.213 56.287 0.290 0.000 0.949 59 K CB -0.380 32.281 32.500 0.269 0.000 0.726 59 K HN 0.359 8.789 8.250 0.301 0.000 0.443 60 V N 0.170 120.095 119.914 0.018 0.000 2.380 60 V HA -0.347 3.758 4.120 -0.025 0.000 0.251 60 V C 1.816 177.840 176.094 -0.116 0.000 1.063 60 V CA 3.500 65.778 62.300 -0.036 0.000 1.055 60 V CB -1.216 30.592 31.823 -0.026 0.000 0.657 60 V HN -0.135 8.082 8.190 0.045 0.000 0.455 61 E N -2.626 117.486 120.200 -0.147 0.000 2.208 61 E HA -0.177 4.067 4.350 -0.176 0.000 0.193 61 E C 2.485 178.609 176.600 -0.794 0.000 0.988 61 E CA 2.341 58.582 56.400 -0.266 0.000 0.828 61 E CB -1.236 28.456 29.700 -0.012 0.000 0.763 61 E HN 0.493 8.786 8.360 -0.081 0.019 0.478 62 L N 0.885 121.656 121.223 -0.753 0.000 1.961 62 L HA -0.330 2.771 4.340 -2.064 0.000 0.209 62 L C 1.694 178.025 176.870 -0.898 0.000 1.075 62 L CA 3.599 57.762 54.840 -1.128 0.000 0.749 62 L CB -0.103 41.739 42.059 -0.362 0.000 0.890 62 L HN -0.043 7.793 8.230 -0.374 0.170 0.433 63 I N -2.072 118.367 120.570 -0.218 0.000 2.208 63 I HA -0.656 3.670 4.170 0.260 0.000 0.245 63 I C 1.823 177.916 176.117 -0.041 0.000 1.097 63 I CA 4.083 65.399 61.300 0.027 0.000 1.363 63 I CB -0.836 37.196 38.000 0.054 0.000 1.051 63 I HN -0.305 7.821 8.210 -0.141 0.000 0.413 64 A N -0.134 122.601 122.820 -0.141 0.000 1.842 64 A HA -0.397 3.891 4.320 -0.052 0.000 0.217 64 A C 1.641 179.186 177.584 -0.064 0.000 1.206 64 A CA 3.287 55.261 52.037 -0.104 0.000 0.630 64 A CB -1.076 17.843 19.000 -0.135 0.000 0.839 64 A HN -0.305 7.728 8.150 -0.185 0.005 0.447 65 Y N -1.104 119.043 120.300 -0.255 0.000 2.097 65 Y HA -0.398 4.140 4.550 -0.019 0.000 0.282 65 Y C 2.264 178.178 175.900 0.023 0.000 1.152 65 Y CA 2.055 60.079 58.100 -0.126 0.000 1.136 65 Y CB -0.119 38.261 38.460 -0.132 0.000 0.975 65 Y HN -0.694 7.442 8.280 -0.241 0.000 0.498 66 F N -3.768 116.305 119.950 0.204 0.000 2.236 66 F HA -0.440 4.194 4.527 0.177 0.000 0.302 66 F C 2.669 178.546 175.800 0.129 0.000 1.073 66 F CA 1.768 59.861 58.000 0.156 0.000 1.336 66 F CB -1.289 37.781 39.000 0.117 0.000 1.040 66 F HN 0.098 8.176 8.300 -0.369 0.000 0.507 67 E N -0.640 119.721 120.200 0.268 0.000 2.006 67 E HA -0.412 4.036 4.350 0.163 0.000 0.192 67 E C 1.794 178.481 176.600 0.145 0.000 0.993 67 E CA 3.007 59.506 56.400 0.165 0.000 0.808 67 E CB -0.332 29.426 29.700 0.096 0.000 0.764 67 E HN -0.312 8.035 8.360 0.214 0.142 0.449 68 K N -2.536 117.942 120.400 0.129 0.000 2.281 68 K HA -0.206 4.161 4.320 0.078 0.000 0.203 68 K C 1.959 178.648 176.600 0.147 0.000 1.046 68 K CA 2.395 58.747 56.287 0.108 0.000 0.938 68 K CB -0.100 32.440 32.500 0.067 0.000 0.737 68 K HN -0.717 7.600 8.250 0.113 0.000 0.458 69 V N -5.081 114.962 119.914 0.216 0.000 2.825 69 V HA 0.081 4.302 4.120 0.168 0.000 0.246 69 V C 1.061 177.247 176.094 0.153 0.000 1.068 69 V CA -0.307 62.114 62.300 0.201 0.000 1.088 69 V CB 0.117 32.094 31.823 0.257 0.000 0.733 69 V HN -0.505 7.805 8.190 0.265 0.039 0.468 70 G N 1.579 110.476 108.800 0.162 0.000 2.248 70 G HA2 -0.344 3.671 3.960 0.091 0.000 0.252 70 G HA3 -0.344 3.684 3.960 0.113 0.000 0.252 70 G C -0.845 174.114 174.900 0.098 0.000 1.085 70 G CA 0.185 45.355 45.100 0.116 0.000 0.845 70 G HN -0.127 8.085 8.290 0.200 0.198 0.494 71 D N 1.381 121.854 120.400 0.121 0.000 2.317 71 D HA 0.123 4.794 4.640 0.051 0.000 0.252 71 D C 0.001 176.286 176.300 -0.025 0.000 1.174 71 D CA 0.348 54.376 54.000 0.047 0.000 0.866 71 D CB 0.962 41.781 40.800 0.032 0.000 1.127 71 D HN -0.475 8.012 8.370 0.195 0.000 0.467 72 T N 1.502 116.044 114.554 -0.020 0.000 3.380 72 T HA 0.243 4.559 4.350 -0.057 0.000 0.289 72 T C -0.304 174.369 174.700 -0.045 0.000 1.012 72 T CA -0.414 61.664 62.100 -0.036 0.000 0.944 72 T CB 0.293 69.155 68.868 -0.010 0.000 1.172 72 T HN 0.174 8.414 8.240 0.001 0.000 0.502 73 S N 1.243 116.912 115.700 -0.051 0.000 2.941 73 S HA 0.263 4.704 4.470 -0.048 0.000 0.251 73 S C -0.590 173.978 174.600 -0.052 0.000 1.029 73 S CA 0.332 58.511 58.200 -0.036 0.000 1.062 73 S CB 0.252 63.457 63.200 0.008 0.000 0.977 73 S HN 0.061 8.274 8.310 -0.062 0.060 0.552 74 L N -5.525 115.618 121.223 -0.133 0.000 2.815 74 L HA 0.326 4.533 4.340 -0.222 0.000 0.241 74 L C -1.209 175.434 176.870 -0.378 0.000 1.047 74 L CA -0.537 54.173 54.840 -0.218 0.000 0.939 74 L CB 0.956 42.984 42.059 -0.053 0.000 1.490 74 L HN -0.742 7.392 8.230 -0.160 0.000 0.510 75 D N -1.986 118.253 120.400 -0.268 0.000 4.844 75 D HA -0.137 4.424 4.640 -0.132 0.000 0.239 75 D C -0.882 175.304 176.300 -0.189 0.000 1.115 75 D CA 0.546 54.420 54.000 -0.209 0.000 1.241 75 D CB 0.223 40.891 40.800 -0.220 0.000 0.748 75 D HN -0.156 8.066 8.370 -0.246 0.000 0.368 76 P HA -0.245 4.592 4.420 0.695 0.000 0.217 76 P C 0.974 178.309 177.300 0.059 0.000 1.148 76 P CA 2.346 65.616 63.100 0.282 0.000 0.834 76 P CB 0.026 31.891 31.700 0.276 0.000 0.783 77 N N -4.539 114.120 118.700 -0.069 0.000 2.550 77 N HA -0.213 4.474 4.740 -0.088 0.000 0.186 77 N C 0.421 175.791 175.510 -0.234 0.000 1.110 77 N CA 1.731 54.709 53.050 -0.120 0.000 0.912 77 N CB -0.534 37.896 38.487 -0.095 0.000 0.968 77 N HN 0.102 8.422 8.380 -0.058 0.025 0.448 78 D N -0.833 119.315 120.400 -0.421 0.000 2.323 78 D HA -0.044 4.350 4.640 -0.411 0.000 0.209 78 D C -0.544 175.327 176.300 -0.715 0.000 0.973 78 D CA 2.396 56.026 54.000 -0.616 0.000 0.874 78 D CB 0.848 41.136 40.800 -0.853 0.000 0.930 78 D HN 0.126 8.027 8.370 -0.434 0.208 0.521 79 F N -1.036 118.725 119.950 -0.314 0.000 2.391 79 F HA 0.058 4.386 4.527 -0.331 0.000 0.359 79 F C -0.697 174.817 175.800 -0.476 0.000 1.122 79 F CA -0.409 57.363 58.000 -0.381 0.000 1.120 79 F CB 0.548 39.305 39.000 -0.405 0.000 1.142 79 F HN -0.644 7.249 8.300 -0.424 0.153 0.483 80 D N 2.843 123.109 120.400 -0.224 0.000 2.217 80 D HA 0.076 4.517 4.640 -0.333 0.000 0.248 80 D C -0.995 175.171 176.300 -0.222 0.000 1.008 80 D CA -1.232 52.617 54.000 -0.251 0.000 0.914 80 D CB 2.865 43.607 40.800 -0.097 0.000 1.182 80 D HN 0.206 8.504 8.370 -0.119 0.000 0.451 81 F N 1.767 121.758 119.950 0.070 0.000 2.300 81 F HA 0.177 4.753 4.527 0.082 0.000 0.364 81 F C -1.000 174.832 175.800 0.054 0.000 1.090 81 F CA -1.505 56.533 58.000 0.064 0.000 1.200 81 F CB -0.346 38.679 39.000 0.042 0.000 1.493 81 F HN 0.054 8.334 8.300 -0.034 0.000 0.518 82 T N 1.141 115.838 114.554 0.238 0.000 2.912 82 T HA 0.288 4.724 4.350 0.143 0.000 0.299 82 T C -1.007 173.782 174.700 0.149 0.000 1.052 82 T CA -1.374 60.817 62.100 0.153 0.000 0.996 82 T CB 2.633 71.559 68.868 0.097 0.000 1.070 82 T HN -0.254 8.135 8.240 0.249 0.000 0.465 83 V N -0.521 119.460 119.914 0.111 0.000 3.307 83 V HA 0.158 4.364 4.120 0.143 0.000 0.244 83 V C 0.363 176.461 176.094 0.006 0.000 1.196 83 V CA 0.848 63.205 62.300 0.094 0.000 1.132 83 V CB 0.640 32.532 31.823 0.115 0.000 0.875 83 V HN 0.215 8.460 8.190 0.092 0.000 0.468 84 T N -3.125 111.425 114.554 -0.007 0.000 3.284 84 T HA 0.151 4.456 4.350 -0.076 0.000 0.249 84 T C 0.259 174.954 174.700 -0.008 0.000 0.944 84 T CA -1.013 61.066 62.100 -0.036 0.000 0.919 84 T CB -0.649 68.198 68.868 -0.035 0.000 1.089 84 T HN -0.347 7.905 8.240 0.021 0.000 0.576 85 G N 1.460 110.267 108.800 0.012 0.000 2.725 85 G HA2 -0.322 3.749 3.960 0.006 0.000 0.220 85 G HA3 -0.322 3.653 3.960 0.026 0.000 0.220 85 G C -1.648 173.266 174.900 0.022 0.000 1.357 85 G CA -0.325 44.785 45.100 0.017 0.000 0.866 85 G HN -0.438 7.763 8.290 0.025 0.104 0.548 86 R N -0.653 119.857 120.500 0.016 0.000 3.315 86 R HA 0.470 4.821 4.340 0.017 0.000 0.239 86 R C -1.355 174.948 176.300 0.005 0.000 1.532 86 R CA -1.792 54.316 56.100 0.013 0.000 1.033 86 R CB 1.830 32.136 30.300 0.010 0.000 1.586 86 R HN -0.195 8.205 8.270 0.012 -0.123 0.512 87 G N -1.480 107.320 108.800 -0.000 0.000 3.361 87 G HA2 -0.014 3.945 3.960 -0.002 0.000 0.200 87 G HA3 -0.014 3.945 3.960 -0.003 0.000 0.200 87 G C -0.931 173.964 174.900 -0.008 0.000 1.355 87 G CA 0.130 45.228 45.100 -0.003 0.000 0.798 87 G HN 0.103 8.392 8.290 -0.001 0.000 0.803 88 S N 0.106 115.800 115.700 -0.011 0.000 3.445 88 S HA -0.154 4.306 4.470 -0.018 0.000 0.319 88 S C 0.337 174.928 174.600 -0.015 0.000 1.209 88 S CA 0.303 58.493 58.200 -0.016 0.000 0.934 88 S CB -0.436 62.750 63.200 -0.023 0.000 0.999 88 S HN -0.016 8.289 8.310 -0.008 0.000 0.582 89 G N 0.523 109.317 108.800 -0.010 0.000 2.651 89 G HA2 0.027 3.982 3.960 -0.008 0.000 0.226 89 G HA3 0.027 3.980 3.960 -0.011 0.000 0.226 89 G C -0.024 174.871 174.900 -0.009 0.000 1.542 89 G CA 0.014 45.108 45.100 -0.010 0.000 0.868 89 G HN -0.278 7.966 8.290 -0.008 0.042 0.588 90 S N 3.427 119.123 115.700 -0.006 0.000 4.087 90 S HA 0.215 4.681 4.470 -0.006 0.000 0.213 90 S C 0.497 175.094 174.600 -0.005 0.000 1.415 90 S CA -0.415 57.782 58.200 -0.005 0.000 0.893 90 S CB -0.737 62.461 63.200 -0.004 0.000 1.529 90 S HN -0.118 8.188 8.310 -0.005 0.000 0.457 91 G N 3.531 112.326 108.800 -0.007 0.000 3.311 91 G HA2 0.056 4.010 3.960 -0.010 0.000 0.169 91 G HA3 0.056 4.013 3.960 -0.006 0.000 0.169 91 G C -0.742 174.154 174.900 -0.006 0.000 1.852 91 G CA -0.442 44.654 45.100 -0.007 0.000 1.010 91 G HN -0.140 8.103 8.290 -0.009 0.042 0.530 92 C N 0.000 119.295 119.300 -0.008 0.000 2.653 92 C HA 0.000 4.457 4.460 -0.005 0.000 0.325 92 C CA 0.000 59.014 59.018 -0.007 0.000 1.963 92 C CB 0.000 27.736 27.740 -0.007 0.000 2.134 92 C HN 0.000 8.224 8.230 -0.010 0.000 0.568