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 1m31_8_A DATA FIRST_RESID 1 DATA SEQUENCE MACPLEKALD VMVSTFHKYS GKEGDKFKLN KSELKELLTR ELPSFLGKRT DATA SEQUENCE DEAAFQKLMS NLDSNRDNEV DFQEYCVFLS CIAMMCNEFF EGFPDKQPRK DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.481 4.480 0.001 0.000 0.227 1 M C 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 A N 2.483 125.304 122.820 0.002 0.000 2.477 2 A HA 0.086 4.408 4.320 0.002 0.000 0.246 2 A C -0.903 176.683 177.584 0.003 0.000 1.078 2 A CA 0.388 52.426 52.037 0.002 0.000 0.770 2 A CB -0.091 18.910 19.000 0.003 0.000 1.011 2 A HN 0.100 8.251 8.150 0.002 0.000 0.494 3 C N 1.372 120.674 119.300 0.004 0.000 3.498 3 C HA 0.218 4.681 4.460 0.005 0.000 0.218 3 C C -1.192 173.801 174.990 0.006 0.000 1.284 3 C CA -2.929 56.092 59.018 0.005 0.000 1.343 3 C CB 0.858 28.600 27.740 0.004 0.000 1.825 3 C HN -0.092 8.140 8.230 0.004 0.000 0.518 4 P HA -0.169 4.256 4.420 0.007 0.000 0.220 4 P C 0.747 178.054 177.300 0.010 0.000 1.148 4 P CA 1.572 64.676 63.100 0.007 0.000 0.803 4 P CB -0.395 31.308 31.700 0.004 0.000 0.782 5 L N -1.802 119.427 121.223 0.011 0.000 2.131 5 L HA -0.226 4.123 4.340 0.016 0.000 0.210 5 L C 1.665 178.548 176.870 0.022 0.000 1.092 5 L CA 2.822 57.671 54.840 0.016 0.000 0.759 5 L CB -0.440 41.627 42.059 0.014 0.000 0.903 5 L HN -0.111 8.091 8.230 0.008 0.034 0.435 6 E N -1.186 119.024 120.200 0.017 0.000 2.085 6 E HA -0.429 3.933 4.350 0.021 0.000 0.194 6 E C 2.132 178.746 176.600 0.024 0.000 0.994 6 E CA 3.576 59.987 56.400 0.019 0.000 0.801 6 E CB -0.390 29.317 29.700 0.011 0.000 0.743 6 E HN -0.234 8.013 8.360 0.013 0.121 0.453 7 K N -1.030 119.382 120.400 0.021 0.000 2.031 7 K HA -0.300 4.035 4.320 0.025 0.000 0.205 7 K C 2.332 178.954 176.600 0.037 0.000 1.049 7 K CA 3.088 59.390 56.287 0.025 0.000 0.939 7 K CB -0.243 32.267 32.500 0.018 0.000 0.717 7 K HN -0.723 7.450 8.250 0.017 0.087 0.438 8 A N 0.073 122.913 122.820 0.033 0.000 1.902 8 A HA -0.196 4.150 4.320 0.043 0.000 0.217 8 A C 2.084 179.707 177.584 0.066 0.000 1.181 8 A CA 2.984 55.046 52.037 0.042 0.000 0.623 8 A CB -0.758 18.258 19.000 0.028 0.000 0.818 8 A HN -0.098 8.067 8.150 0.025 0.000 0.443 9 L N -1.811 119.449 121.223 0.063 0.000 2.042 9 L HA -0.339 4.066 4.340 0.108 0.000 0.210 9 L C 1.511 178.444 176.870 0.105 0.000 1.076 9 L CA 3.078 57.971 54.840 0.087 0.000 0.749 9 L CB -0.450 41.647 42.059 0.063 0.000 0.893 9 L HN 0.717 8.769 8.230 0.047 0.206 0.432 10 D N -0.845 119.601 120.400 0.076 0.000 2.178 10 D HA -0.220 4.469 4.640 0.080 0.000 0.202 10 D C 2.496 178.860 176.300 0.107 0.000 0.974 10 D CA 3.110 57.157 54.000 0.078 0.000 0.841 10 D CB -0.181 40.647 40.800 0.046 0.000 0.953 10 D HN -0.064 8.123 8.370 0.058 0.217 0.478 11 V N 1.450 121.423 119.914 0.099 0.000 2.343 11 V HA -0.585 3.595 4.120 0.101 0.000 0.247 11 V C 1.782 177.978 176.094 0.169 0.000 1.051 11 V CA 4.304 66.670 62.300 0.111 0.000 1.036 11 V CB -0.099 31.773 31.823 0.082 0.000 0.654 11 V HN 0.518 8.518 8.190 0.081 0.239 0.451 12 M N 0.136 119.853 119.600 0.195 0.000 2.117 12 M HA -0.427 4.228 4.480 0.291 0.000 0.262 12 M C 1.830 178.343 176.300 0.354 0.000 1.065 12 M CA 3.940 59.408 55.300 0.281 0.000 1.114 12 M CB -0.023 32.749 32.600 0.288 0.000 1.361 12 M HN -0.298 8.086 8.290 0.164 0.005 0.408 13 V N -0.592 119.517 119.914 0.326 0.000 2.407 13 V HA -0.422 3.980 4.120 0.470 0.000 0.245 13 V C 1.721 178.004 176.094 0.315 0.000 1.041 13 V CA 3.835 66.338 62.300 0.338 0.000 1.040 13 V CB -0.516 31.415 31.823 0.180 0.000 0.671 13 V HN -0.543 7.718 8.190 0.258 0.084 0.455 14 S N 1.538 117.370 115.700 0.219 0.000 2.356 14 S HA -0.397 4.182 4.470 0.180 0.000 0.223 14 S C 1.905 176.642 174.600 0.229 0.000 1.032 14 S CA 4.237 62.550 58.200 0.188 0.000 1.005 14 S CB -0.232 63.035 63.200 0.111 0.000 0.867 14 S HN 0.830 9.113 8.310 0.181 0.136 0.449 15 T N 3.041 117.727 114.554 0.220 0.000 2.788 15 T HA -0.330 4.091 4.350 0.118 0.000 0.268 15 T C 1.382 176.254 174.700 0.286 0.000 1.044 15 T CA 4.154 66.376 62.100 0.204 0.000 1.139 15 T CB -0.066 68.932 68.868 0.216 0.000 0.867 15 T HN 0.023 8.280 8.240 0.215 0.112 0.454 16 F N 1.990 122.046 119.950 0.178 0.000 2.171 16 F HA -0.423 4.175 4.527 0.118 0.000 0.300 16 F C 1.181 177.084 175.800 0.171 0.000 1.090 16 F CA 3.443 61.533 58.000 0.150 0.000 1.293 16 F CB 0.128 39.215 39.000 0.144 0.000 1.013 16 F HN -0.694 7.789 8.300 0.444 0.084 0.486 17 H N 0.726 119.997 119.070 0.335 0.000 2.423 17 H HA -0.305 4.378 4.556 0.212 0.000 0.297 17 H C 1.739 177.069 175.328 0.004 0.000 1.075 17 H CA 3.607 59.757 56.048 0.169 0.000 1.342 17 H CB 0.209 30.048 29.762 0.128 0.000 1.395 17 H HN 0.081 8.577 8.280 0.529 0.101 0.530 18 K N -1.142 119.218 120.400 -0.067 0.000 2.063 18 K HA -0.279 3.911 4.320 -0.217 0.000 0.208 18 K C 1.151 177.482 176.600 -0.448 0.000 1.048 18 K CA 2.951 59.071 56.287 -0.278 0.000 0.928 18 K CB -0.121 32.180 32.500 -0.332 0.000 0.713 18 K HN -0.395 7.784 8.250 0.090 0.126 0.442 19 Y N -4.295 115.834 120.300 -0.286 0.000 2.286 19 Y HA -0.125 4.269 4.550 -0.260 0.000 0.293 19 Y C 0.474 176.142 175.900 -0.387 0.000 1.124 19 Y CA 1.461 59.355 58.100 -0.342 0.000 1.178 19 Y CB 0.158 38.347 38.460 -0.451 0.000 1.010 19 Y HN -0.892 7.200 8.280 -0.168 0.086 0.536 20 S N -2.716 112.804 115.700 -0.300 0.000 3.179 20 S HA -0.397 3.939 4.470 -0.225 0.000 0.318 20 S C -0.076 174.379 174.600 -0.241 0.000 1.261 20 S CA 1.490 59.508 58.200 -0.304 0.000 1.003 20 S CB -0.587 62.382 63.200 -0.386 0.000 1.094 20 S HN -0.073 7.874 8.310 -0.279 0.196 0.661 21 G N -1.703 106.928 108.800 -0.281 0.000 2.462 21 G HA2 -0.482 3.331 3.960 -0.245 0.000 0.283 21 G HA3 -0.482 3.621 3.960 -0.149 -0.232 0.283 21 G C 0.521 175.350 174.900 -0.119 0.000 1.043 21 G CA 0.236 45.215 45.100 -0.201 0.000 1.300 21 G HN 0.107 8.096 8.290 -0.334 0.101 0.518 22 K N -0.017 120.326 120.400 -0.095 0.000 2.063 22 K HA -0.338 3.936 4.320 -0.077 0.000 0.208 22 K C -0.328 176.244 176.600 -0.048 0.000 1.048 22 K CA 2.128 58.375 56.287 -0.066 0.000 0.928 22 K CB 0.123 32.596 32.500 -0.043 0.000 0.713 22 K HN -0.170 8.029 8.250 -0.084 0.000 0.442 23 E N -2.986 117.186 120.200 -0.046 0.000 2.166 23 E HA 0.096 4.433 4.350 -0.021 0.000 0.275 23 E C -0.436 176.154 176.600 -0.017 0.000 0.941 23 E CA -1.265 55.118 56.400 -0.029 0.000 0.784 23 E CB 1.394 31.076 29.700 -0.030 0.000 1.115 23 E HN -0.606 7.709 8.360 -0.061 0.008 0.399 24 G N 3.485 112.287 108.800 0.003 0.000 2.632 24 G HA2 -0.464 3.515 3.960 0.032 0.000 0.224 24 G HA3 -0.464 3.514 3.960 0.030 0.000 0.224 24 G C -0.977 173.952 174.900 0.048 0.000 1.341 24 G CA -0.717 44.399 45.100 0.028 0.000 0.880 24 G HN 0.175 8.467 8.290 0.002 0.000 0.566 25 D N 0.367 120.822 120.400 0.092 0.000 2.488 25 D HA -0.065 4.666 4.640 0.152 0.000 0.238 25 D C 1.105 177.479 176.300 0.124 0.000 1.138 25 D CA -0.055 54.039 54.000 0.157 0.000 0.873 25 D CB 0.551 41.493 40.800 0.236 0.000 1.183 25 D HN -0.258 8.319 8.370 0.093 -0.151 0.458 26 K N 1.137 121.570 120.400 0.055 0.000 2.365 26 K HA -0.160 4.394 4.320 -0.100 -0.295 0.199 26 K C 0.565 177.080 176.600 -0.142 0.000 1.045 26 K CA 1.782 57.985 56.287 -0.140 0.000 0.962 26 K CB 0.145 32.458 32.500 -0.313 0.000 0.759 26 K HN 0.492 8.803 8.250 0.101 0.000 0.469 27 F N -5.352 114.716 119.950 0.197 0.000 2.765 27 F HA -0.117 4.624 4.527 0.355 0.000 0.302 27 F C -0.576 175.454 175.800 0.384 0.000 1.111 27 F CA 0.319 58.484 58.000 0.274 0.000 1.359 27 F CB -0.188 38.898 39.000 0.144 0.000 1.097 27 F HN -0.532 7.950 8.300 0.395 0.055 0.577 28 K N -3.633 117.040 120.400 0.455 0.000 2.495 28 K HA 0.391 5.046 4.320 0.560 0.000 0.268 28 K C -2.100 174.613 176.600 0.188 0.000 1.008 28 K CA -1.723 54.800 56.287 0.394 0.000 0.882 28 K CB 4.565 37.223 32.500 0.265 0.000 1.443 28 K HN -0.619 7.628 8.250 0.320 0.196 0.447 29 L N -2.945 118.347 121.223 0.115 0.000 2.286 29 L HA 0.456 4.730 4.340 -0.111 0.000 0.265 29 L C -1.150 175.711 176.870 -0.015 0.000 1.012 29 L CA -1.849 52.953 54.840 -0.062 0.000 0.818 29 L CB 2.768 44.698 42.059 -0.214 0.000 1.337 29 L HN 0.143 8.490 8.230 0.195 0.000 0.438 30 N N -0.902 117.764 118.700 -0.057 0.000 2.456 30 N HA 0.283 5.024 4.740 0.002 0.000 0.288 30 N C 1.358 176.833 175.510 -0.058 0.000 1.059 30 N CA -0.141 52.890 53.050 -0.032 0.000 0.946 30 N CB 1.874 40.340 38.487 -0.036 0.000 1.150 30 N HN 0.232 8.551 8.380 -0.102 0.000 0.479 31 K N 6.173 126.550 120.400 -0.038 0.000 2.242 31 K HA -0.435 3.817 4.320 -0.113 0.000 0.206 31 K C 1.360 177.883 176.600 -0.127 0.000 1.045 31 K CA 3.704 59.936 56.287 -0.091 0.000 0.930 31 K CB -0.703 31.755 32.500 -0.070 0.000 0.726 31 K HN -0.076 8.171 8.250 -0.005 0.000 0.462 32 S N 1.622 117.266 115.700 -0.093 0.000 2.382 32 S HA -0.274 4.142 4.470 -0.091 0.000 0.228 32 S C 1.741 176.272 174.600 -0.115 0.000 1.027 32 S CA 3.385 61.531 58.200 -0.091 0.000 0.991 32 S CB -1.123 62.039 63.200 -0.063 0.000 0.823 32 S HN 0.023 8.240 8.310 -0.070 0.051 0.469 33 E N 0.729 120.843 120.200 -0.143 0.000 2.267 33 E HA -0.269 3.966 4.350 -0.192 0.000 0.197 33 E C 2.224 178.698 176.600 -0.210 0.000 0.998 33 E CA 2.075 58.346 56.400 -0.214 0.000 0.830 33 E CB -0.691 28.820 29.700 -0.315 0.000 0.751 33 E HN 0.727 8.874 8.360 -0.128 0.136 0.491 34 L N -0.247 120.863 121.223 -0.188 0.000 2.083 34 L HA -0.287 3.968 4.340 -0.143 0.000 0.209 34 L C 1.495 178.277 176.870 -0.148 0.000 1.083 34 L CA 3.443 58.163 54.840 -0.201 0.000 0.752 34 L CB 0.089 41.922 42.059 -0.377 0.000 0.899 34 L HN 0.111 8.036 8.230 -0.180 0.197 0.433 35 K N -1.329 118.993 120.400 -0.130 0.000 2.007 35 K HA -0.355 3.936 4.320 -0.049 0.000 0.206 35 K C 1.941 178.525 176.600 -0.027 0.000 1.047 35 K CA 3.413 59.661 56.287 -0.064 0.000 0.937 35 K CB -0.268 32.199 32.500 -0.056 0.000 0.718 35 K HN -0.203 7.847 8.250 -0.142 0.115 0.438 36 E N 0.390 120.562 120.200 -0.047 0.000 2.106 36 E HA -0.218 4.140 4.350 0.013 0.000 0.192 36 E C 2.577 179.171 176.600 -0.011 0.000 0.984 36 E CA 2.375 58.766 56.400 -0.015 0.000 0.806 36 E CB -0.294 29.396 29.700 -0.017 0.000 0.750 36 E HN -0.228 8.089 8.360 -0.071 0.000 0.458 37 L N -0.773 120.385 121.223 -0.108 0.000 2.093 37 L HA -0.184 4.131 4.340 -0.041 0.000 0.208 37 L C 1.782 178.666 176.870 0.022 0.000 1.085 37 L CA 2.724 57.484 54.840 -0.133 0.000 0.755 37 L CB 0.025 41.844 42.059 -0.399 0.000 0.904 37 L HN 0.664 8.646 8.230 -0.162 0.152 0.435 38 L N -2.885 118.355 121.223 0.028 0.000 2.072 38 L HA -0.293 4.111 4.340 0.108 0.000 0.205 38 L C 2.263 179.194 176.870 0.102 0.000 1.079 38 L CA 3.081 57.973 54.840 0.087 0.000 0.752 38 L CB -0.264 41.850 42.059 0.092 0.000 0.906 38 L HN -0.347 7.764 8.230 -0.015 0.110 0.436 39 T N -4.197 110.409 114.554 0.087 0.000 2.951 39 T HA -0.190 4.215 4.350 0.091 0.000 0.268 39 T C 1.500 176.245 174.700 0.074 0.000 1.073 39 T CA 2.576 64.725 62.100 0.083 0.000 1.134 39 T CB -0.141 68.768 68.868 0.069 0.000 0.884 39 T HN 0.090 8.370 8.240 0.067 0.000 0.479 40 R N -0.562 119.988 120.500 0.083 0.000 2.161 40 R HA 0.024 4.404 4.340 0.067 0.000 0.213 40 R C 1.399 177.754 176.300 0.092 0.000 1.055 40 R CA 1.355 57.508 56.100 0.089 0.000 0.996 40 R CB 0.267 30.645 30.300 0.130 0.000 0.901 40 R HN -0.394 7.808 8.270 0.082 0.118 0.456 41 E N -3.580 116.683 120.200 0.106 0.000 2.465 41 E HA 0.066 4.462 4.350 0.076 0.000 0.209 41 E C -0.298 176.348 176.600 0.076 0.000 0.951 41 E CA 0.694 57.151 56.400 0.095 0.000 0.997 41 E CB 1.936 31.716 29.700 0.133 0.000 1.025 41 E HN -0.439 7.888 8.360 0.110 0.099 0.500 42 L N -0.250 121.032 121.223 0.098 0.000 2.470 42 L HA 0.401 4.807 4.340 0.110 0.000 0.256 42 L C -1.814 175.134 176.870 0.130 0.000 1.357 42 L CA -2.259 52.658 54.840 0.128 0.000 0.902 42 L CB 0.844 43.007 42.059 0.173 0.000 1.121 42 L HN 0.099 8.269 8.230 0.103 0.121 0.507 43 P HA 0.066 4.520 4.420 0.056 0.000 0.195 43 P C 0.886 178.215 177.300 0.048 0.000 1.086 43 P CA 1.329 64.469 63.100 0.066 0.000 0.798 43 P CB 0.606 32.337 31.700 0.051 0.000 0.679 44 S N -2.051 113.680 115.700 0.051 0.000 2.355 44 S HA -0.187 4.260 4.470 -0.039 0.000 0.222 44 S C 2.053 176.677 174.600 0.041 0.000 1.031 44 S CA 2.490 60.700 58.200 0.017 0.000 0.993 44 S CB -0.142 63.075 63.200 0.027 0.000 0.859 44 S HN -0.181 8.165 8.310 0.060 0.000 0.453 45 F N -0.399 119.539 119.950 -0.020 0.000 2.380 45 F HA -0.261 4.263 4.527 -0.005 0.000 0.299 45 F C -0.277 175.516 175.800 -0.011 0.000 1.064 45 F CA 2.053 60.048 58.000 -0.009 0.000 1.432 45 F CB 0.161 39.162 39.000 0.001 0.000 1.089 45 F HN -0.095 8.359 8.300 0.258 0.000 0.562 46 L N -3.355 117.906 121.223 0.062 0.000 2.746 46 L HA 0.261 4.576 4.340 -0.041 0.000 0.230 46 L C 0.111 176.862 176.870 -0.197 0.000 1.034 46 L CA 0.856 55.703 54.840 0.011 0.000 0.922 46 L CB 2.142 44.314 42.059 0.189 0.000 1.496 46 L HN -0.701 7.352 8.230 0.084 0.228 0.498 47 G N -0.834 107.837 108.800 -0.214 0.000 3.327 47 G HA2 -0.020 3.441 3.960 -0.831 0.000 0.240 47 G HA3 -0.020 3.774 3.960 -0.305 -0.017 0.240 47 G C -0.048 174.685 174.900 -0.279 0.000 1.222 47 G CA -0.096 44.754 45.100 -0.416 0.000 0.871 47 G HN 0.283 8.406 8.290 -0.075 0.122 0.525 48 K N -0.776 119.491 120.400 -0.221 0.000 2.675 48 K HA -0.221 4.000 4.320 -0.119 0.027 0.194 48 K C -0.036 176.466 176.600 -0.163 0.000 1.029 48 K CA -0.301 55.889 56.287 -0.161 0.000 0.980 48 K CB -0.404 31.994 32.500 -0.170 0.000 0.803 48 K HN -0.336 7.682 8.250 -0.220 0.100 0.493 49 R N -5.597 114.774 120.500 -0.216 0.000 3.863 49 R HA -0.331 4.110 4.340 -0.200 -0.221 0.313 49 R C -1.039 175.186 176.300 -0.125 0.000 1.202 49 R CA 1.148 57.147 56.100 -0.168 0.000 0.852 49 R CB -2.303 27.929 30.300 -0.114 0.000 1.292 49 R HN -0.195 7.731 8.270 -0.303 0.162 0.519 50 T N -1.197 113.277 114.554 -0.133 0.000 2.867 50 T HA 0.073 4.380 4.350 -0.072 0.000 0.282 50 T C -0.548 174.130 174.700 -0.036 0.000 1.000 50 T CA -0.667 61.384 62.100 -0.083 0.000 1.042 50 T CB 1.227 70.040 68.868 -0.091 0.000 0.973 50 T HN -0.464 7.619 8.240 -0.176 0.052 0.465 51 D N 6.404 126.804 120.400 0.000 0.000 2.812 51 D HA -0.259 4.410 4.640 0.049 0.000 0.237 51 D C 0.572 176.923 176.300 0.084 0.000 1.162 51 D CA 1.243 55.273 54.000 0.049 0.000 0.740 51 D CB -0.698 40.144 40.800 0.069 0.000 1.000 51 D HN 0.403 8.766 8.370 -0.011 0.000 0.416 52 E N -1.262 118.978 120.200 0.067 0.000 2.110 52 E HA -0.465 3.981 4.350 0.160 0.000 0.193 52 E C 1.469 178.164 176.600 0.157 0.000 0.988 52 E CA 3.305 59.778 56.400 0.121 0.000 0.804 52 E CB -0.082 29.662 29.700 0.072 0.000 0.745 52 E HN 0.413 8.794 8.360 0.035 0.000 0.458 53 A N -0.441 122.440 122.820 0.101 0.000 1.865 53 A HA -0.258 4.106 4.320 0.073 0.000 0.217 53 A C 1.847 179.486 177.584 0.092 0.000 1.191 53 A CA 3.109 55.195 52.037 0.082 0.000 0.623 53 A CB -0.757 18.279 19.000 0.060 0.000 0.826 53 A HN 0.166 8.357 8.150 0.078 0.007 0.444 54 A N -1.487 121.397 122.820 0.106 0.000 1.877 54 A HA -0.300 4.066 4.320 0.077 0.000 0.216 54 A C 1.764 179.424 177.584 0.126 0.000 1.186 54 A CA 2.858 54.958 52.037 0.105 0.000 0.620 54 A CB -0.794 18.273 19.000 0.112 0.000 0.822 54 A HN -0.009 8.203 8.150 0.104 0.000 0.443 55 F N 0.315 120.276 119.950 0.018 0.000 2.171 55 F HA -0.407 4.128 4.527 0.014 0.000 0.300 55 F C 1.683 177.488 175.800 0.009 0.000 1.090 55 F CA 3.405 61.412 58.000 0.011 0.000 1.293 55 F CB 0.179 39.180 39.000 0.002 0.000 1.013 55 F HN 0.118 8.593 8.300 0.291 0.000 0.486 56 Q N -0.601 119.225 119.800 0.043 0.000 2.170 56 Q HA -0.398 3.855 4.340 -0.145 0.000 0.203 56 Q C 2.446 178.386 176.000 -0.101 0.000 0.976 56 Q CA 3.533 59.302 55.803 -0.058 0.000 0.858 56 Q CB -0.192 28.572 28.738 0.043 0.000 0.907 56 Q HN 0.751 8.927 8.270 0.191 0.208 0.433 57 K N -0.079 120.292 120.400 -0.049 0.000 2.103 57 K HA -0.302 4.005 4.320 -0.020 0.000 0.204 57 K C 2.617 179.183 176.600 -0.058 0.000 1.052 57 K CA 3.197 59.467 56.287 -0.028 0.000 0.945 57 K CB -0.205 32.304 32.500 0.016 0.000 0.722 57 K HN -0.141 7.951 8.250 -0.006 0.154 0.443 58 L N 0.286 121.438 121.223 -0.117 0.000 2.046 58 L HA -0.291 4.053 4.340 0.006 0.000 0.208 58 L C 1.557 178.254 176.870 -0.288 0.000 1.077 58 L CA 3.010 57.759 54.840 -0.151 0.000 0.747 58 L CB -0.129 41.808 42.059 -0.204 0.000 0.896 58 L HN -0.084 7.986 8.230 -0.124 0.086 0.432 59 M N -0.724 118.621 119.600 -0.425 0.000 2.254 59 M HA -0.493 3.758 4.480 -0.382 0.000 0.265 59 M C 1.531 177.715 176.300 -0.194 0.000 1.066 59 M CA 3.931 59.007 55.300 -0.374 0.000 1.123 59 M CB -0.117 32.225 32.600 -0.430 0.000 1.388 59 M HN 0.511 8.312 8.290 -0.507 0.185 0.425 60 S N -2.137 113.483 115.700 -0.133 0.000 2.440 60 S HA -0.368 4.068 4.470 -0.057 0.000 0.238 60 S C 0.742 175.320 174.600 -0.035 0.000 1.010 60 S CA 2.505 60.668 58.200 -0.061 0.000 0.972 60 S CB -0.172 63.010 63.200 -0.029 0.000 0.774 60 S HN 0.598 8.575 8.310 -0.149 0.243 0.501 61 N N -0.509 118.172 118.700 -0.032 0.000 2.250 61 N HA -0.141 4.643 4.740 0.075 0.000 0.181 61 N C 2.459 177.943 175.510 -0.043 0.000 1.017 61 N CA 2.175 55.249 53.050 0.041 0.000 0.866 61 N CB 0.004 38.626 38.487 0.225 0.000 0.985 61 N HN -0.695 7.475 8.380 -0.070 0.168 0.429 62 L N 0.202 121.334 121.223 -0.151 0.000 2.261 62 L HA -0.228 4.008 4.340 -0.172 0.000 0.216 62 L C -0.310 176.511 176.870 -0.082 0.000 1.114 62 L CA 2.598 57.343 54.840 -0.158 0.000 0.777 62 L CB -0.206 41.733 42.059 -0.201 0.000 0.910 62 L HN -0.657 7.353 8.230 -0.190 0.106 0.440 63 D N -3.062 117.300 120.400 -0.062 0.000 2.342 63 D HA 0.077 4.697 4.640 -0.033 0.000 0.221 63 D C -0.105 176.188 176.300 -0.011 0.000 1.101 63 D CA -0.191 53.788 54.000 -0.034 0.000 0.837 63 D CB 0.040 40.820 40.800 -0.033 0.000 0.938 63 D HN -0.513 7.715 8.370 -0.072 0.098 0.508 64 S N 1.177 116.878 115.700 0.002 0.000 2.544 64 S HA -0.120 4.365 4.470 0.026 0.000 0.290 64 S C 0.325 174.938 174.600 0.021 0.000 1.276 64 S CA 0.985 59.202 58.200 0.027 0.000 1.075 64 S CB 1.119 64.358 63.200 0.065 0.000 0.849 64 S HN 0.246 8.367 8.310 -0.007 0.185 0.494 65 N N 7.412 126.123 118.700 0.019 0.000 2.220 65 N HA -0.208 4.539 4.740 0.012 0.000 0.182 65 N C 1.314 176.836 175.510 0.021 0.000 1.023 65 N CA 2.552 55.611 53.050 0.015 0.000 0.856 65 N CB 0.020 38.514 38.487 0.012 0.000 0.997 65 N HN 0.446 8.838 8.380 0.019 0.000 0.429 66 R N -2.488 118.027 120.500 0.024 0.000 2.090 66 R HA -0.195 4.158 4.340 0.022 0.000 0.228 66 R C -0.104 176.217 176.300 0.036 0.000 1.110 66 R CA 1.217 57.332 56.100 0.026 0.000 0.973 66 R CB -0.149 30.165 30.300 0.023 0.000 0.869 66 R HN -0.167 8.118 8.270 0.024 0.000 0.440 67 D N -0.333 120.096 120.400 0.048 0.000 2.365 67 D HA 0.075 4.753 4.640 0.064 0.000 0.237 67 D C -1.253 175.084 176.300 0.063 0.000 1.190 67 D CA -0.344 53.697 54.000 0.069 0.000 0.867 67 D CB 0.752 41.617 40.800 0.109 0.000 1.050 67 D HN -0.494 7.905 8.370 0.048 0.000 0.491 68 N N 4.018 122.751 118.700 0.054 0.000 2.294 68 N HA 0.059 4.816 4.740 0.029 0.000 0.186 68 N C -0.396 175.142 175.510 0.047 0.000 1.107 68 N CA 0.575 53.648 53.050 0.040 0.000 0.884 68 N CB 2.353 40.858 38.487 0.030 0.000 1.030 68 N HN 0.089 8.502 8.380 0.055 0.000 0.482 69 E N -1.345 118.897 120.200 0.070 0.000 2.299 69 E HA 0.456 4.929 4.350 0.062 -0.086 0.265 69 E C -1.711 174.966 176.600 0.129 0.000 0.911 69 E CA -1.937 54.512 56.400 0.083 0.000 0.789 69 E CB 3.874 33.624 29.700 0.084 0.000 1.246 69 E HN -0.802 7.701 8.360 0.076 -0.097 0.427 70 V N 3.067 123.068 119.914 0.145 0.000 2.313 70 V HA 0.313 4.819 4.120 0.269 -0.225 0.278 70 V C -0.878 175.356 176.094 0.232 0.000 1.017 70 V CA -2.603 59.829 62.300 0.221 0.000 0.823 70 V CB -0.283 31.669 31.823 0.216 0.000 1.010 70 V HN 1.115 9.253 8.190 0.113 0.120 0.443 71 D N 7.946 128.472 120.400 0.209 0.000 2.358 71 D HA 0.069 4.852 4.640 0.238 0.000 0.244 71 D C 0.786 177.236 176.300 0.251 0.000 1.163 71 D CA 0.427 54.557 54.000 0.216 0.000 0.945 71 D CB 1.566 42.459 40.800 0.156 0.000 1.152 71 D HN -0.683 7.972 8.370 0.185 -0.174 0.451 72 F N 2.388 122.397 119.950 0.099 0.000 2.192 72 F HA -0.492 4.082 4.527 0.078 0.000 0.301 72 F C 1.551 177.416 175.800 0.108 0.000 1.079 72 F CA 4.815 62.840 58.000 0.041 0.000 1.303 72 F CB 0.769 39.694 39.000 -0.125 0.000 1.024 72 F HN 0.665 9.166 8.300 0.335 0.000 0.494 73 Q N -1.419 118.531 119.800 0.251 0.000 2.083 73 Q HA -0.366 4.071 4.340 0.162 0.000 0.198 73 Q C 1.899 177.913 176.000 0.023 0.000 0.969 73 Q CA 3.641 59.523 55.803 0.133 0.000 0.838 73 Q CB -0.523 28.273 28.738 0.098 0.000 0.900 73 Q HN 0.447 8.857 8.270 0.263 0.018 0.436 74 E N 0.115 120.344 120.200 0.049 0.000 2.106 74 E HA -0.361 3.853 4.350 -0.226 0.000 0.192 74 E C 2.144 178.787 176.600 0.072 0.000 0.984 74 E CA 3.157 59.533 56.400 -0.039 0.000 0.806 74 E CB -0.318 29.441 29.700 0.098 0.000 0.750 74 E HN -0.643 7.684 8.360 0.109 0.099 0.458 75 Y N 1.029 121.370 120.300 0.068 0.000 2.207 75 Y HA -0.365 4.386 4.550 0.337 0.000 0.287 75 Y C 1.701 177.598 175.900 -0.006 0.000 1.156 75 Y CA 3.313 61.472 58.100 0.098 0.000 1.182 75 Y CB -0.059 38.361 38.460 -0.066 0.000 0.979 75 Y HN 0.078 8.513 8.280 0.258 0.000 0.521 76 C N -1.862 117.316 119.300 -0.203 0.000 2.457 76 C HA -0.392 3.855 4.460 -0.355 0.000 0.278 76 C C 2.038 176.906 174.990 -0.203 0.000 1.309 76 C CA 5.440 64.312 59.018 -0.244 0.000 1.735 76 C CB -0.290 27.387 27.740 -0.105 0.000 1.992 76 C HN -0.431 7.652 8.230 -0.097 0.089 0.493 77 V N 1.675 121.456 119.914 -0.221 0.000 2.392 77 V HA -0.370 3.630 4.120 -0.199 0.000 0.249 77 V C 2.720 178.623 176.094 -0.319 0.000 1.059 77 V CA 4.798 66.921 62.300 -0.295 0.000 1.051 77 V CB -0.676 30.891 31.823 -0.427 0.000 0.658 77 V HN 0.276 8.268 8.190 -0.194 0.082 0.455 78 F N -0.916 118.952 119.950 -0.138 0.000 2.186 78 F HA -0.298 4.173 4.527 -0.093 0.000 0.299 78 F C 2.467 178.153 175.800 -0.190 0.000 1.090 78 F CA 4.442 62.356 58.000 -0.143 0.000 1.307 78 F CB -0.989 37.930 39.000 -0.134 0.000 1.019 78 F HN 0.155 8.184 8.300 -0.317 0.081 0.489 79 L N -1.398 119.736 121.223 -0.150 0.000 2.093 79 L HA -0.480 3.787 4.340 -0.121 0.000 0.208 79 L C 2.235 179.053 176.870 -0.086 0.000 1.085 79 L CA 3.245 57.978 54.840 -0.178 0.000 0.755 79 L CB -0.488 41.377 42.059 -0.324 0.000 0.904 79 L HN 0.227 8.111 8.230 -0.263 0.187 0.435 80 S N 0.378 116.020 115.700 -0.096 0.000 2.368 80 S HA -0.291 4.151 4.470 -0.048 0.000 0.224 80 S C 1.968 176.546 174.600 -0.036 0.000 1.029 80 S CA 3.610 61.773 58.200 -0.061 0.000 0.988 80 S CB -0.612 62.545 63.200 -0.071 0.000 0.838 80 S HN 0.910 9.013 8.310 -0.134 0.127 0.462 81 C N 2.380 121.658 119.300 -0.036 0.000 2.425 81 C HA -0.330 4.125 4.460 -0.008 0.000 0.277 81 C C 1.628 176.638 174.990 0.034 0.000 1.280 81 C CA 4.604 63.623 59.018 0.001 0.000 1.744 81 C CB -0.415 27.338 27.740 0.023 0.000 1.989 81 C HN 0.507 8.502 8.230 -0.064 0.196 0.491 82 I N -0.584 120.012 120.570 0.043 0.000 2.315 82 I HA -0.507 3.710 4.170 0.079 0.000 0.248 82 I C 1.402 177.546 176.117 0.045 0.000 1.117 82 I CA 3.918 65.256 61.300 0.063 0.000 1.404 82 I CB -0.113 37.934 38.000 0.078 0.000 1.071 82 I HN -0.084 8.031 8.210 0.030 0.113 0.419 83 A N 0.441 123.273 122.820 0.020 0.000 1.877 83 A HA -0.373 3.958 4.320 0.019 0.000 0.216 83 A C 1.526 179.105 177.584 -0.008 0.000 1.186 83 A CA 3.034 55.075 52.037 0.006 0.000 0.620 83 A CB -0.289 18.705 19.000 -0.010 0.000 0.822 83 A HN -0.059 8.011 8.150 0.006 0.084 0.443 84 M N -3.331 116.266 119.600 -0.005 0.000 2.229 84 M HA -0.378 4.086 4.480 -0.027 0.000 0.264 84 M C 2.665 178.966 176.300 0.002 0.000 1.063 84 M CA 3.418 58.713 55.300 -0.008 0.000 1.114 84 M CB 0.125 32.728 32.600 0.004 0.000 1.387 84 M HN -0.017 8.271 8.290 -0.003 0.000 0.420 85 M N -0.669 118.945 119.600 0.024 0.000 2.202 85 M HA -0.205 4.309 4.480 0.058 0.000 0.262 85 M C -0.371 175.942 176.300 0.022 0.000 1.063 85 M CA 2.991 58.318 55.300 0.043 0.000 1.097 85 M CB 1.249 33.887 32.600 0.064 0.000 1.382 85 M HN -0.351 7.860 8.290 0.027 0.095 0.413 86 C N -7.215 112.084 119.300 -0.002 0.000 2.818 86 C HA 0.183 4.608 4.460 -0.059 0.000 0.319 86 C C -0.932 174.032 174.990 -0.043 0.000 0.841 86 C CA -1.166 57.835 59.018 -0.029 0.000 1.039 86 C CB -0.169 27.567 27.740 -0.008 0.000 1.580 86 C HN -0.390 7.705 8.230 0.004 0.138 0.663 87 N N 2.616 121.276 118.700 -0.066 0.000 2.062 87 N HA -0.224 4.468 4.740 -0.035 0.028 0.191 87 N C -0.101 175.347 175.510 -0.103 0.000 1.042 87 N CA 1.924 54.936 53.050 -0.064 0.000 0.845 87 N CB 0.615 39.061 38.487 -0.067 0.000 1.024 87 N HN 0.075 8.404 8.380 -0.086 0.000 0.424 88 E N -0.591 119.541 120.200 -0.112 0.000 2.046 88 E HA 0.109 4.325 4.350 -0.224 0.000 0.279 88 E C -0.476 176.103 176.600 -0.035 0.000 0.989 88 E CA -1.233 55.108 56.400 -0.099 0.000 0.798 88 E CB -0.111 29.597 29.700 0.015 0.000 1.086 88 E HN -0.236 8.052 8.360 -0.120 0.000 0.399 89 F N 1.324 121.206 119.950 -0.115 0.000 1.692 89 F HA -0.466 4.051 4.527 -0.017 0.000 0.191 89 F C -0.140 175.573 175.800 -0.145 0.000 0.146 89 F CA 2.298 60.217 58.000 -0.135 0.000 0.579 89 F CB -1.269 37.543 39.000 -0.313 0.000 2.449 89 F HN 0.255 8.075 8.300 -0.799 0.000 0.549 90 F N -2.890 117.166 119.950 0.175 0.000 2.727 90 F HA 0.122 4.652 4.527 0.004 0.000 0.302 90 F C -0.324 175.494 175.800 0.030 0.000 1.097 90 F CA -0.124 57.906 58.000 0.049 0.000 1.330 90 F CB -0.503 38.518 39.000 0.035 0.000 1.084 90 F HN -0.155 7.937 8.300 -0.348 0.000 0.578 91 E N 0.282 120.141 120.200 -0.567 0.000 2.077 91 E HA -0.250 3.925 4.350 -0.292 0.000 0.193 91 E C 1.316 177.689 176.600 -0.379 0.000 0.989 91 E CA 1.410 57.569 56.400 -0.403 0.000 0.800 91 E CB -0.107 29.352 29.700 -0.401 0.000 0.746 91 E HN -0.675 7.203 8.360 -0.689 0.069 0.452 92 G N -0.609 107.978 108.800 -0.355 0.000 2.321 92 G HA2 -0.240 3.250 3.960 -0.783 0.000 0.237 92 G HA3 -0.240 3.551 3.960 -0.281 0.000 0.237 92 G C -0.860 173.823 174.900 -0.362 0.000 1.282 92 G CA -0.186 44.627 45.100 -0.479 0.000 0.886 92 G HN -0.832 7.307 8.290 -0.251 0.000 0.528 93 F N 0.421 120.389 119.950 0.030 0.000 2.389 93 F HA 0.061 4.619 4.527 0.052 0.000 0.337 93 F C 0.244 176.068 175.800 0.040 0.000 1.112 93 F CA -4.157 53.867 58.000 0.039 0.000 1.192 93 F CB -0.512 38.505 39.000 0.029 0.000 1.185 93 F HN -0.232 7.436 8.300 -1.053 0.000 0.552 94 P HA -0.151 4.336 4.420 0.112 0.000 0.239 94 P C -1.299 176.076 177.300 0.123 0.000 1.184 94 P CA 0.619 63.802 63.100 0.139 0.000 0.760 94 P CB 0.238 32.011 31.700 0.122 0.000 0.884 95 D N -1.786 118.709 120.400 0.158 0.000 2.316 95 D HA 0.036 4.725 4.640 0.082 0.000 0.245 95 D C 0.368 176.730 176.300 0.103 0.000 1.171 95 D CA -1.193 52.875 54.000 0.113 0.000 0.856 95 D CB 1.053 41.917 40.800 0.107 0.000 1.090 95 D HN -0.409 8.007 8.370 0.236 0.095 0.476 96 K N 3.320 123.760 120.400 0.066 0.000 2.057 96 K HA -0.169 4.179 4.320 0.047 0.000 0.206 96 K C 1.032 177.658 176.600 0.043 0.000 1.050 96 K CA 1.247 57.561 56.287 0.046 0.000 0.935 96 K CB 0.090 32.604 32.500 0.023 0.000 0.715 96 K HN 0.109 8.393 8.250 0.057 0.000 0.439 97 Q N 0.067 119.890 119.800 0.039 0.000 2.431 97 Q HA 0.420 4.778 4.340 0.031 0.000 0.249 97 Q C -2.347 173.677 176.000 0.040 0.000 1.025 97 Q CA -2.836 52.986 55.803 0.032 0.000 0.835 97 Q CB 0.776 29.524 28.738 0.018 0.000 1.207 97 Q HN -0.523 7.878 8.270 0.038 -0.109 0.490 98 P HA -0.085 4.363 4.420 0.047 0.000 0.266 98 P C -0.736 176.576 177.300 0.020 0.000 1.215 98 P CA -0.115 63.014 63.100 0.047 0.000 0.763 98 P CB 0.220 31.964 31.700 0.073 0.000 0.806 99 R N 4.199 124.702 120.500 0.006 0.000 2.229 99 R HA 0.114 4.456 4.340 0.003 0.000 0.328 99 R C -0.242 176.052 176.300 -0.010 0.000 1.009 99 R CA -0.601 55.498 56.100 -0.001 0.000 0.864 99 R CB 0.753 31.051 30.300 -0.003 0.000 1.085 99 R HN 0.100 8.370 8.270 0.001 0.000 0.453 100 K N 4.443 124.839 120.400 -0.007 0.000 2.355 100 K HA 0.026 4.336 4.320 -0.016 0.000 0.270 100 K C 0.382 176.974 176.600 -0.014 0.000 1.003 100 K CA 0.085 56.365 56.287 -0.011 0.000 0.957 100 K CB 0.510 33.007 32.500 -0.005 0.000 0.939 100 K HN 0.212 8.461 8.250 -0.002 0.000 0.482 101 K N 0.000 120.389 120.400 -0.019 0.000 2.780 101 K HA 0.000 4.309 4.320 -0.018 0.000 0.191 101 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 101 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 101 K HN 0.000 8.237 8.250 -0.021 0.000 0.543