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 1h9c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEKKHIYLFX SAGMSTSLLV SKMRAQAEKY EVPVIIEAFP ETLAGEKGQN DATA SEQUENCE ADVVLLGPQI AYMLPEIQRL LPNKPVEVID SLLYGKVDGL GVLKAAVAAI DATA SEQUENCE KKAAAN 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 4.479 4.480 -0.002 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 E N 4.455 124.649 120.200 -0.009 0.000 2.341 2 E HA -0.096 4.249 4.350 -0.009 0.000 0.256 2 E C -1.413 175.166 176.600 -0.035 0.000 1.125 2 E CA 0.426 56.817 56.400 -0.015 0.000 0.939 2 E CB 0.309 30.004 29.700 -0.009 0.000 0.991 2 E HN 0.092 8.447 8.360 -0.007 0.000 0.458 3 K N 3.814 124.178 120.400 -0.059 0.000 2.427 3 K HA 0.314 4.806 4.320 -0.093 -0.227 0.252 3 K C -0.931 175.560 176.600 -0.182 0.000 0.931 3 K CA -1.472 54.742 56.287 -0.122 0.000 0.793 3 K CB 2.577 34.980 32.500 -0.163 0.000 1.211 3 K HN -0.097 8.125 8.250 -0.047 0.000 0.426 4 K N 2.226 122.519 120.400 -0.178 0.000 2.123 4 K HA 0.257 4.615 4.320 -0.105 -0.101 0.259 4 K C -0.856 175.586 176.600 -0.264 0.000 0.960 4 K CA -1.868 54.325 56.287 -0.157 0.000 0.872 4 K CB 2.271 34.731 32.500 -0.066 0.000 1.079 4 K HN -0.009 8.157 8.250 -0.140 0.000 0.440 5 H N 2.766 121.750 119.070 -0.143 0.000 2.541 5 H HA 0.359 4.937 4.556 -0.207 -0.146 0.316 5 H C -0.857 174.264 175.328 -0.343 0.000 1.043 5 H CA -0.480 55.379 56.048 -0.314 0.000 1.232 5 H CB 1.030 30.469 29.762 -0.539 0.000 1.406 5 H HN 0.499 9.174 8.280 0.022 -0.382 0.469 6 I N 5.443 125.950 120.570 -0.104 0.000 2.405 6 I HA 0.262 4.595 4.170 -0.001 -0.164 0.280 6 I C -1.729 174.504 176.117 0.194 0.000 1.027 6 I CA -1.006 60.302 61.300 0.014 0.000 1.161 6 I CB 0.679 38.706 38.000 0.046 0.000 1.300 6 I HN 0.746 8.936 8.210 -0.033 0.000 0.463 7 Y N 6.211 126.615 120.300 0.174 0.000 2.331 7 Y HA 0.693 5.499 4.550 0.103 -0.194 0.338 7 Y C -0.959 175.004 175.900 0.104 0.000 0.992 7 Y CA -3.554 54.635 58.100 0.148 0.000 1.121 7 Y CB 1.325 39.923 38.460 0.230 0.000 1.184 7 Y HN 0.176 8.560 8.280 0.174 0.000 0.469 8 L N 1.710 122.985 121.223 0.088 0.000 2.309 8 L HA 0.775 5.491 4.340 0.228 -0.239 0.282 8 L C -1.022 175.743 176.870 -0.174 0.000 1.036 8 L CA -0.403 54.473 54.840 0.060 0.000 0.806 8 L CB 1.689 43.782 42.059 0.058 0.000 1.220 8 L HN 0.715 8.963 8.230 0.029 0.000 0.429 12 A N 0.993 123.859 122.820 0.078 0.000 2.055 12 A HA 0.208 4.565 4.320 0.062 0.000 0.205 12 A C 0.351 177.965 177.584 0.052 0.000 1.235 12 A CA 0.565 52.639 52.037 0.061 0.000 0.822 12 A CB 0.464 19.492 19.000 0.047 0.000 0.903 12 A HN -0.224 7.972 8.150 0.077 0.000 0.473 13 G N -2.773 106.057 108.800 0.049 0.000 2.176 13 G HA2 -0.214 3.737 3.960 -0.015 0.000 0.232 13 G HA3 -0.214 3.749 3.960 0.005 0.000 0.232 13 G C -0.123 174.762 174.900 -0.024 0.000 0.986 13 G CA 0.346 45.448 45.100 0.003 0.000 0.643 13 G HN 0.065 8.397 8.290 0.071 0.000 0.522 14 M N -4.755 114.847 119.600 0.003 0.000 2.657 14 M HA 0.287 4.745 4.480 -0.037 0.000 0.262 14 M C 0.921 177.221 176.300 -0.000 0.000 1.213 14 M CA 1.540 56.834 55.300 -0.010 0.000 1.182 14 M CB 0.526 33.123 32.600 -0.005 0.000 1.303 14 M HN -0.419 7.886 8.290 0.026 0.000 0.501 15 S N 0.643 116.364 115.700 0.035 0.000 2.402 15 S HA -0.193 4.286 4.470 0.016 0.000 0.229 15 S C 1.579 176.188 174.600 0.015 0.000 1.021 15 S CA 2.381 60.607 58.200 0.045 0.000 0.974 15 S CB -0.374 62.892 63.200 0.111 0.000 0.800 15 S HN 0.043 8.385 8.310 0.053 0.000 0.484 16 T N -0.907 113.677 114.554 0.050 0.000 2.977 16 T HA -0.220 4.108 4.350 -0.037 0.000 0.271 16 T C 1.103 175.766 174.700 -0.061 0.000 1.105 16 T CA 2.308 64.415 62.100 0.010 0.000 1.116 16 T CB -0.776 68.135 68.868 0.070 0.000 0.878 16 T HN -0.043 8.244 8.240 0.079 0.000 0.509 17 S N 2.857 118.519 115.700 -0.063 0.000 2.374 17 S HA -0.383 4.032 4.470 -0.091 0.000 0.227 17 S C 1.484 176.036 174.600 -0.080 0.000 1.037 17 S CA 3.293 61.446 58.200 -0.078 0.000 1.024 17 S CB -0.338 62.819 63.200 -0.071 0.000 0.861 17 S HN -0.534 7.588 8.310 -0.045 0.161 0.456 18 L N 1.890 123.061 121.223 -0.087 0.000 2.056 18 L HA -0.190 4.107 4.340 -0.073 0.000 0.207 18 L C 1.151 177.960 176.870 -0.102 0.000 1.078 18 L CA 2.752 57.538 54.840 -0.090 0.000 0.749 18 L CB -0.385 41.619 42.059 -0.091 0.000 0.901 18 L HN -0.749 7.430 8.230 -0.084 0.000 0.433 19 L N -1.445 119.694 121.223 -0.141 0.000 2.012 19 L HA -0.371 3.896 4.340 -0.122 0.000 0.210 19 L C 1.432 178.260 176.870 -0.071 0.000 1.073 19 L CA 3.397 58.159 54.840 -0.131 0.000 0.748 19 L CB -0.573 41.367 42.059 -0.199 0.000 0.891 19 L HN -0.328 7.793 8.230 -0.182 0.000 0.431 20 V N -0.652 119.224 119.914 -0.063 0.000 2.255 20 V HA -0.565 3.540 4.120 -0.026 0.000 0.247 20 V C 1.939 178.006 176.094 -0.045 0.000 1.051 20 V CA 4.839 67.112 62.300 -0.046 0.000 1.018 20 V CB -0.617 31.168 31.823 -0.064 0.000 0.641 20 V HN 0.012 8.156 8.190 -0.076 0.000 0.445 21 S N -0.346 115.321 115.700 -0.055 0.000 2.365 21 S HA -0.535 3.906 4.470 -0.049 0.000 0.225 21 S C 1.903 176.476 174.600 -0.043 0.000 1.039 21 S CA 3.803 61.973 58.200 -0.050 0.000 1.033 21 S CB -0.412 62.755 63.200 -0.054 0.000 0.887 21 S HN 0.373 8.531 8.310 -0.065 0.112 0.447 22 K N 0.829 121.203 120.400 -0.044 0.000 2.057 22 K HA -0.330 3.969 4.320 -0.036 0.000 0.206 22 K C 2.637 179.225 176.600 -0.019 0.000 1.050 22 K CA 3.135 59.401 56.287 -0.034 0.000 0.935 22 K CB -0.034 32.445 32.500 -0.036 0.000 0.715 22 K HN -0.184 8.034 8.250 -0.053 0.000 0.439 23 M N -0.629 118.963 119.600 -0.014 0.000 2.108 23 M HA -0.460 4.033 4.480 0.023 0.000 0.261 23 M C 2.284 178.586 176.300 0.002 0.000 1.066 23 M CA 4.166 59.470 55.300 0.006 0.000 1.107 23 M CB -0.195 32.411 32.600 0.010 0.000 1.356 23 M HN 0.309 8.585 8.290 -0.023 0.000 0.406 24 R N -1.604 118.888 120.500 -0.014 0.000 2.073 24 R HA -0.426 3.907 4.340 -0.013 0.000 0.234 24 R C 2.341 178.619 176.300 -0.036 0.000 1.134 24 R CA 3.876 59.963 56.100 -0.021 0.000 0.952 24 R CB -0.203 30.080 30.300 -0.028 0.000 0.850 24 R HN 0.413 8.565 8.270 -0.020 0.106 0.433 25 A N -1.439 121.354 122.820 -0.046 0.000 1.933 25 A HA -0.231 4.046 4.320 -0.071 0.000 0.218 25 A C 2.767 180.284 177.584 -0.112 0.000 1.175 25 A CA 3.121 55.116 52.037 -0.070 0.000 0.628 25 A CB -0.879 18.084 19.000 -0.063 0.000 0.814 25 A HN 0.262 8.388 8.150 -0.041 0.000 0.444 26 Q N -2.156 117.593 119.800 -0.084 0.000 2.187 26 Q HA -0.187 3.955 4.340 -0.331 0.000 0.199 26 Q C 2.413 178.371 176.000 -0.071 0.000 0.957 26 Q CA 2.034 57.763 55.803 -0.122 0.000 0.857 26 Q CB -0.268 28.510 28.738 0.067 0.000 0.929 26 Q HN -0.096 8.150 8.270 -0.040 0.000 0.453 27 A N 0.737 123.557 122.820 -0.000 0.000 1.933 27 A HA -0.312 4.059 4.320 0.086 0.000 0.218 27 A C 2.298 179.870 177.584 -0.021 0.000 1.175 27 A CA 3.495 55.547 52.037 0.024 0.000 0.628 27 A CB -0.949 18.060 19.000 0.015 0.000 0.814 27 A HN 0.446 8.514 8.150 -0.003 0.081 0.444 28 E N -2.051 118.110 120.200 -0.066 0.000 2.047 28 E HA -0.261 4.059 4.350 -0.049 0.000 0.191 28 E C 2.902 179.427 176.600 -0.125 0.000 0.987 28 E CA 2.831 59.185 56.400 -0.078 0.000 0.799 28 E CB -0.334 29.320 29.700 -0.077 0.000 0.752 28 E HN 0.143 8.463 8.360 -0.068 0.000 0.449 29 K N 0.130 120.383 120.400 -0.245 0.000 2.057 29 K HA -0.237 3.928 4.320 -0.260 0.000 0.207 29 K C 1.817 178.185 176.600 -0.387 0.000 1.049 29 K CA 2.676 58.721 56.287 -0.403 0.000 0.931 29 K CB 0.290 32.374 32.500 -0.692 0.000 0.714 29 K HN -0.594 7.504 8.250 -0.253 0.000 0.440 30 Y N -4.058 116.236 120.300 -0.009 0.000 2.625 30 Y HA 0.131 4.676 4.550 -0.008 0.000 0.285 30 Y C -1.848 174.046 175.900 -0.010 0.000 1.168 30 Y CA -1.929 56.166 58.100 -0.009 0.000 1.250 30 Y CB -1.340 37.115 38.460 -0.008 0.000 1.130 30 Y HN -0.295 7.793 8.280 -0.319 0.000 0.526 31 E N -3.321 116.917 120.200 0.064 0.000 2.103 31 E HA -0.440 3.960 4.350 0.010 -0.044 0.186 31 E C -0.614 176.011 176.600 0.042 0.000 1.392 31 E CA 0.961 57.382 56.400 0.035 0.000 0.691 31 E CB -2.554 27.161 29.700 0.026 0.000 1.068 31 E HN -0.479 7.707 8.360 0.001 0.174 0.328 32 V N 0.520 120.462 119.914 0.046 0.000 2.334 32 V HA 0.376 4.514 4.120 0.030 0.000 0.267 32 V C -1.520 174.579 176.094 0.007 0.000 1.040 32 V CA -3.109 59.212 62.300 0.034 0.000 0.866 32 V CB 0.728 32.584 31.823 0.054 0.000 1.019 32 V HN 0.288 8.398 8.190 0.048 0.110 0.468 33 P HA 0.077 4.482 4.420 -0.024 0.000 0.260 33 P C -1.918 175.353 177.300 -0.048 0.000 1.651 33 P CA -0.663 62.422 63.100 -0.025 0.000 1.139 33 P CB -1.502 30.184 31.700 -0.024 0.000 1.756 34 V N -2.108 117.776 119.914 -0.049 0.000 2.925 34 V HA 0.702 4.900 4.120 -0.122 -0.151 0.311 34 V C -1.284 174.772 176.094 -0.064 0.000 1.104 34 V CA -2.694 59.562 62.300 -0.072 0.000 0.954 34 V CB 3.904 35.703 31.823 -0.040 0.000 1.022 34 V HN -0.283 7.857 8.190 -0.031 0.031 0.427 35 I N 5.203 125.716 120.570 -0.096 0.000 2.330 35 I HA 0.253 4.428 4.170 0.009 0.000 0.289 35 I C -1.270 174.898 176.117 0.084 0.000 1.001 35 I CA -0.453 60.843 61.300 -0.007 0.000 1.193 35 I CB 1.429 39.426 38.000 -0.004 0.000 1.345 35 I HN 0.749 8.857 8.210 -0.170 0.000 0.461 36 I N 8.436 129.056 120.570 0.084 0.000 2.382 36 I HA 0.749 5.275 4.170 0.155 -0.263 0.285 36 I C -1.223 174.933 176.117 0.064 0.000 1.007 36 I CA -1.221 60.137 61.300 0.096 0.000 1.142 36 I CB 1.365 39.390 38.000 0.041 0.000 1.289 36 I HN 0.551 8.789 8.210 0.047 0.000 0.453 37 E N 5.517 125.775 120.200 0.097 0.000 2.340 37 E HA 0.295 4.512 4.350 -0.220 0.000 0.273 37 E C -2.060 174.342 176.600 -0.331 0.000 0.891 37 E CA -2.048 54.248 56.400 -0.174 0.000 0.757 37 E CB 4.905 34.432 29.700 -0.289 0.000 1.231 37 E HN -0.118 8.394 8.360 0.254 0.000 0.439 38 A N 1.642 124.130 122.820 -0.554 0.000 2.330 38 A HA 0.849 5.150 4.320 -0.367 -0.201 0.327 38 A C -0.954 176.165 177.584 -0.775 0.000 1.155 38 A CA -1.151 50.592 52.037 -0.491 0.000 0.803 38 A CB 2.238 21.089 19.000 -0.249 0.000 1.208 38 A HN 0.334 8.137 8.150 -0.578 0.000 0.477 39 F N 0.815 120.509 119.950 -0.427 0.000 2.599 39 F HA 0.377 4.778 4.527 -0.210 0.000 0.311 39 F C -2.617 173.111 175.800 -0.120 0.000 1.076 39 F CA -2.219 55.573 58.000 -0.346 0.000 0.937 39 F CB 3.354 42.020 39.000 -0.556 0.000 1.282 39 F HN 0.716 8.789 8.300 -0.378 0.000 0.460 40 P HA 0.057 4.601 4.420 0.206 0.000 0.274 40 P C 0.246 177.777 177.300 0.385 0.000 1.231 40 P CA -0.935 62.310 63.100 0.242 0.000 0.790 40 P CB 0.321 32.112 31.700 0.152 0.000 0.951 41 E N 2.685 123.056 120.200 0.285 0.000 2.209 41 E HA -0.371 4.113 4.350 0.224 0.000 0.196 41 E C 1.573 178.202 176.600 0.047 0.000 0.993 41 E CA 3.494 59.995 56.400 0.169 0.000 0.819 41 E CB -1.380 28.359 29.700 0.065 0.000 0.745 41 E HN 0.705 9.183 8.360 0.198 0.000 0.477 42 T N -0.696 113.902 114.554 0.073 0.000 2.803 42 T HA -0.283 4.066 4.350 -0.001 0.000 0.269 42 T C 1.474 176.181 174.700 0.012 0.000 1.052 42 T CA 2.966 65.084 62.100 0.030 0.000 1.136 42 T CB -0.548 68.346 68.868 0.043 0.000 0.864 42 T HN 0.177 8.460 8.240 0.098 0.016 0.467 43 L N -0.236 121.030 121.223 0.072 0.000 2.685 43 L HA 0.248 4.576 4.340 -0.020 0.000 0.233 43 L C 0.418 177.286 176.870 -0.003 0.000 1.173 43 L CA -0.998 53.864 54.840 0.038 0.000 0.961 43 L CB -1.188 40.888 42.059 0.029 0.000 1.217 43 L HN -0.449 7.852 8.230 0.164 0.027 0.478 44 A N 0.717 123.403 122.820 -0.224 0.000 1.902 44 A HA -0.308 3.202 4.320 -1.351 0.000 0.217 44 A C 1.401 178.783 177.584 -0.336 0.000 1.181 44 A CA 3.741 55.379 52.037 -0.666 0.000 0.623 44 A CB -0.798 17.806 19.000 -0.660 0.000 0.818 44 A HN 0.030 7.898 8.150 -0.158 0.187 0.443 45 G N -2.955 105.730 108.800 -0.192 0.000 2.464 45 G HA2 -0.436 3.466 3.960 -0.096 0.000 0.214 45 G HA3 -0.436 3.451 3.960 -0.121 0.000 0.214 45 G C 0.828 175.676 174.900 -0.086 0.000 1.218 45 G CA 1.786 46.815 45.100 -0.120 0.000 0.794 45 G HN 0.023 8.213 8.290 -0.168 0.000 0.542 46 E N 0.733 120.885 120.200 -0.079 0.000 2.058 46 E HA -0.319 3.997 4.350 -0.056 0.000 0.194 46 E C 1.745 178.301 176.600 -0.074 0.000 0.997 46 E CA 2.529 58.887 56.400 -0.070 0.000 0.801 46 E CB -0.136 29.520 29.700 -0.074 0.000 0.746 46 E HN 0.248 8.558 8.360 -0.083 0.000 0.450 47 K N -3.776 116.565 120.400 -0.099 0.000 2.242 47 K HA 0.036 4.289 4.320 -0.111 0.000 0.200 47 K C 2.245 178.927 176.600 0.137 0.000 1.050 47 K CA 0.963 57.181 56.287 -0.115 0.000 0.981 47 K CB 0.317 32.493 32.500 -0.540 0.000 0.795 47 K HN -0.113 8.077 8.250 -0.100 0.000 0.477 48 G N 0.044 108.925 108.800 0.135 0.000 2.470 48 G HA2 -0.252 3.861 3.960 -0.001 0.000 0.220 48 G HA3 -0.252 3.917 3.960 0.349 0.000 0.220 48 G C 1.633 176.575 174.900 0.069 0.000 1.121 48 G CA 1.833 47.020 45.100 0.146 0.000 0.766 48 G HN -0.394 7.908 8.290 0.021 0.000 0.553 49 Q N 0.337 120.151 119.800 0.024 0.000 2.234 49 Q HA -0.402 3.932 4.340 -0.010 0.000 0.206 49 Q C 1.250 177.248 176.000 -0.003 0.000 0.980 49 Q CA 3.205 59.008 55.803 -0.001 0.000 0.869 49 Q CB 0.080 28.809 28.738 -0.015 0.000 0.912 49 Q HN -0.398 7.850 8.270 0.007 0.026 0.436 50 N N -4.213 114.496 118.700 0.014 0.000 2.205 50 N HA -0.000 4.698 4.740 -0.069 0.000 0.201 50 N C -1.038 174.372 175.510 -0.168 0.000 1.128 50 N CA -0.188 52.825 53.050 -0.062 0.000 0.867 50 N CB 1.265 39.705 38.487 -0.079 0.000 0.996 50 N HN -0.370 7.919 8.380 0.072 0.134 0.503 51 A N 0.336 123.101 122.820 -0.092 0.000 2.354 51 A HA -0.061 3.926 4.320 -0.555 0.000 0.269 51 A C -1.109 176.420 177.584 -0.092 0.000 1.109 51 A CA 0.088 51.993 52.037 -0.221 0.000 0.800 51 A CB 1.387 20.379 19.000 -0.012 0.000 1.045 51 A HN -0.440 7.539 8.150 0.030 0.189 0.489 52 D N 1.658 122.009 120.400 -0.083 0.000 2.271 52 D HA 0.084 4.716 4.640 -0.014 0.000 0.206 52 D C -0.874 175.421 176.300 -0.008 0.000 0.967 52 D CA 2.733 56.719 54.000 -0.023 0.000 0.867 52 D CB 2.214 43.010 40.800 -0.005 0.000 0.960 52 D HN 0.021 8.315 8.370 -0.126 0.000 0.509 53 V N -2.048 117.863 119.914 -0.005 0.000 2.932 53 V HA 0.413 4.703 4.120 0.034 -0.149 0.307 53 V C -2.775 173.374 176.094 0.091 0.000 1.147 53 V CA -2.254 60.068 62.300 0.036 0.000 0.951 53 V CB 3.319 35.164 31.823 0.037 0.000 1.031 53 V HN -0.564 7.606 8.190 -0.034 0.000 0.426 54 V N 7.477 127.466 119.914 0.126 0.000 2.370 54 V HA 0.568 5.093 4.120 0.359 -0.190 0.283 54 V C -1.474 174.735 176.094 0.193 0.000 1.023 54 V CA -1.739 60.699 62.300 0.230 0.000 0.857 54 V CB 0.818 32.738 31.823 0.162 0.000 0.985 54 V HN 0.506 8.747 8.190 0.085 0.000 0.443 55 L N 7.121 128.498 121.223 0.257 0.000 2.322 55 L HA 0.903 5.581 4.340 0.145 -0.251 0.281 55 L C -1.090 175.922 176.870 0.237 0.000 1.014 55 L CA -1.613 53.345 54.840 0.197 0.000 0.815 55 L CB 2.542 44.700 42.059 0.164 0.000 1.247 55 L HN 0.792 9.224 8.230 0.336 0.000 0.421 56 L N 0.609 121.926 121.223 0.157 0.000 2.334 56 L HA 0.807 5.451 4.340 0.195 -0.188 0.276 56 L C 0.519 177.435 176.870 0.077 0.000 1.014 56 L CA -2.369 52.548 54.840 0.129 0.000 0.815 56 L CB 2.517 44.609 42.059 0.055 0.000 1.268 56 L HN 0.708 9.008 8.230 0.116 0.000 0.428 57 G N 0.605 109.440 108.800 0.057 0.000 2.380 57 G HA2 0.120 4.039 3.960 -0.068 0.000 0.242 57 G HA3 0.120 3.983 3.960 -0.162 0.000 0.242 57 G C -1.150 173.667 174.900 -0.137 0.000 1.298 57 G CA -1.367 43.681 45.100 -0.086 0.000 0.878 57 G HN 0.402 8.757 8.290 0.108 0.000 0.542 58 P HA -0.279 4.095 4.420 -0.076 0.000 0.219 58 P C 1.097 178.357 177.300 -0.066 0.000 1.146 58 P CA 2.026 65.040 63.100 -0.144 0.000 0.808 58 P CB 0.108 31.698 31.700 -0.182 0.000 0.779 59 Q N -2.419 117.329 119.800 -0.086 0.000 2.226 59 Q HA -0.180 4.180 4.340 0.034 0.000 0.204 59 Q C 0.833 176.914 176.000 0.136 0.000 0.975 59 Q CA 2.428 58.241 55.803 0.018 0.000 0.866 59 Q CB -0.843 27.895 28.738 0.001 0.000 0.915 59 Q HN 0.575 8.720 8.270 -0.191 0.010 0.440 60 I N -7.899 112.707 120.570 0.059 0.000 3.816 60 I HA 0.438 4.636 4.170 0.046 0.000 0.334 60 I C -0.195 175.840 176.117 -0.135 0.000 1.551 60 I CA -2.036 59.243 61.300 -0.035 0.000 1.153 60 I CB -0.585 37.368 38.000 -0.078 0.000 1.197 60 I HN -0.248 7.814 8.210 -0.000 0.148 0.439 61 A N 3.183 126.008 122.820 0.008 0.000 1.969 61 A HA -0.265 4.034 4.320 -0.035 0.000 0.218 61 A C 1.504 179.091 177.584 0.004 0.000 1.169 61 A CA 3.282 55.320 52.037 0.001 0.000 0.635 61 A CB -0.865 18.157 19.000 0.037 0.000 0.810 61 A HN -0.171 7.841 8.150 0.069 0.179 0.445 62 Y N -4.689 115.603 120.300 -0.014 0.000 2.403 62 Y HA -0.247 4.296 4.550 -0.011 0.000 0.291 62 Y C 0.768 176.661 175.900 -0.012 0.000 1.143 62 Y CA 1.437 59.530 58.100 -0.012 0.000 1.257 62 Y CB -1.188 37.265 38.460 -0.011 0.000 0.984 62 Y HN -0.235 8.295 8.280 0.417 0.000 0.550 63 M N -1.962 117.239 119.600 -0.664 0.000 2.561 63 M HA -0.013 4.228 4.480 -0.398 0.000 0.238 63 M C 1.020 177.182 176.300 -0.230 0.000 1.131 63 M CA 0.940 55.950 55.300 -0.483 0.000 1.046 63 M CB 0.191 32.436 32.600 -0.590 0.000 1.532 63 M HN -0.429 7.227 8.290 -0.815 0.145 0.497 64 L N 1.911 123.042 121.223 -0.153 0.000 1.990 64 L HA -0.219 4.066 4.340 -0.091 0.000 0.213 64 L C -1.829 174.999 176.870 -0.070 0.000 1.072 64 L CA 6.086 60.874 54.840 -0.086 0.000 0.755 64 L CB -2.591 39.440 42.059 -0.046 0.000 0.889 64 L HN -0.082 7.892 8.230 -0.145 0.170 0.432 65 P HA -0.273 4.129 4.420 -0.030 0.000 0.216 65 P C 2.049 179.318 177.300 -0.052 0.000 1.150 65 P CA 3.488 66.565 63.100 -0.038 0.000 0.843 65 P CB -0.744 30.945 31.700 -0.018 0.000 0.787 66 E N -2.016 118.139 120.200 -0.074 0.000 2.112 66 E HA -0.128 4.188 4.350 -0.056 0.000 0.190 66 E C 2.536 179.080 176.600 -0.093 0.000 0.979 66 E CA 2.349 58.702 56.400 -0.078 0.000 0.814 66 E CB -0.216 29.430 29.700 -0.092 0.000 0.762 66 E HN -0.535 7.642 8.360 -0.095 0.125 0.460 67 I N 0.800 121.300 120.570 -0.117 0.000 2.500 67 I HA -0.531 3.550 4.170 -0.148 0.000 0.252 67 I C 1.592 177.647 176.117 -0.104 0.000 1.142 67 I CA 4.037 65.256 61.300 -0.136 0.000 1.451 67 I CB -0.127 37.768 38.000 -0.175 0.000 1.093 67 I HN 0.406 8.540 8.210 -0.128 0.000 0.430 68 Q N 0.476 120.229 119.800 -0.078 0.000 2.096 68 Q HA -0.356 3.953 4.340 -0.052 0.000 0.204 68 Q C 2.352 178.322 176.000 -0.049 0.000 0.982 68 Q CA 3.007 58.777 55.803 -0.054 0.000 0.850 68 Q CB -0.437 28.277 28.738 -0.040 0.000 0.901 68 Q HN 0.431 8.548 8.270 -0.078 0.106 0.422 69 R N -1.227 119.243 120.500 -0.051 0.000 2.073 69 R HA -0.222 4.097 4.340 -0.035 0.000 0.234 69 R C 2.081 178.351 176.300 -0.050 0.000 1.134 69 R CA 2.428 58.501 56.100 -0.044 0.000 0.952 69 R CB -0.344 29.931 30.300 -0.042 0.000 0.850 69 R HN -0.338 7.830 8.270 -0.054 0.070 0.433 70 L N -3.965 117.219 121.223 -0.066 0.000 2.046 70 L HA -0.200 4.102 4.340 -0.063 0.000 0.208 70 L C 0.563 177.392 176.870 -0.068 0.000 1.077 70 L CA 2.457 57.252 54.840 -0.074 0.000 0.747 70 L CB 0.834 42.830 42.059 -0.106 0.000 0.896 70 L HN -0.604 7.491 8.230 -0.077 0.089 0.432 71 L N -4.493 116.688 121.223 -0.070 0.000 2.581 71 L HA 0.487 4.797 4.340 -0.049 0.000 0.241 71 L C -1.604 175.242 176.870 -0.041 0.000 1.265 71 L CA -2.630 52.176 54.840 -0.057 0.000 0.954 71 L CB 0.204 42.222 42.059 -0.069 0.000 1.269 71 L HN -0.140 7.939 8.230 -0.077 0.104 0.475 72 P HA 0.043 4.529 4.420 -0.026 -0.082 0.241 72 P C -0.513 176.776 177.300 -0.019 0.000 1.191 72 P CA 1.198 64.283 63.100 -0.025 0.000 0.771 72 P CB 0.069 31.755 31.700 -0.023 0.000 0.929 73 N N -3.286 115.403 118.700 -0.018 0.000 2.205 73 N HA 0.119 4.852 4.740 -0.011 0.000 0.201 73 N C -0.721 174.782 175.510 -0.011 0.000 1.128 73 N CA -0.133 52.909 53.050 -0.013 0.000 0.867 73 N CB 0.762 39.241 38.487 -0.013 0.000 0.996 73 N HN 0.032 8.345 8.380 -0.022 0.054 0.503 74 K N 0.837 121.230 120.400 -0.012 0.000 2.345 74 K HA 0.417 4.734 4.320 -0.004 0.000 0.255 74 K C -2.539 174.059 176.600 -0.003 0.000 0.934 74 K CA -3.889 52.395 56.287 -0.006 0.000 0.801 74 K CB 1.166 33.662 32.500 -0.007 0.000 1.137 74 K HN -0.752 7.434 8.250 -0.016 0.054 0.424 75 P HA -0.025 4.398 4.420 0.005 0.000 0.270 75 P C -2.135 175.176 177.300 0.019 0.000 1.242 75 P CA -0.156 62.950 63.100 0.009 0.000 0.768 75 P CB 0.433 32.140 31.700 0.012 0.000 0.820 76 V N 4.822 124.743 119.914 0.012 0.000 2.376 76 V HA 0.627 4.981 4.120 0.039 -0.211 0.287 76 V C -0.540 175.565 176.094 0.019 0.000 1.015 76 V CA -1.602 60.708 62.300 0.016 0.000 0.834 76 V CB 1.167 32.983 31.823 -0.012 0.000 1.001 76 V HN 0.179 8.372 8.190 0.005 0.000 0.428 77 E N 8.171 128.394 120.200 0.038 0.000 2.312 77 E HA 0.380 4.744 4.350 0.024 0.000 0.267 77 E C -1.752 174.877 176.600 0.048 0.000 0.894 77 E CA -2.863 53.559 56.400 0.037 0.000 0.773 77 E CB 4.016 33.739 29.700 0.040 0.000 1.241 77 E HN 0.668 9.062 8.360 0.057 0.000 0.432 78 V N 2.189 122.124 119.914 0.036 0.000 2.481 78 V HA 0.176 4.454 4.120 0.043 -0.133 0.286 78 V C 0.309 176.431 176.094 0.047 0.000 1.042 78 V CA -0.832 61.490 62.300 0.035 0.000 0.928 78 V CB 0.699 32.532 31.823 0.015 0.000 0.986 78 V HN 0.346 8.552 8.190 0.028 0.000 0.462 79 I N 6.520 127.127 120.570 0.061 0.000 2.533 79 I HA -0.266 3.959 4.170 0.092 0.000 0.284 79 I C -0.837 175.316 176.117 0.060 0.000 1.109 79 I CA 0.252 61.607 61.300 0.091 0.000 1.412 79 I CB 0.359 38.464 38.000 0.175 0.000 1.396 79 I HN 0.597 8.842 8.210 0.058 0.000 0.543 80 D N 7.324 127.766 120.400 0.070 0.000 2.493 80 D HA -0.124 4.538 4.640 0.036 0.000 0.240 80 D C 1.025 177.370 176.300 0.075 0.000 1.142 80 D CA 0.637 54.672 54.000 0.057 0.000 0.872 80 D CB 1.281 42.114 40.800 0.055 0.000 1.173 80 D HN 0.102 8.516 8.370 0.073 0.000 0.467 81 S N 6.892 122.616 115.700 0.039 0.000 2.372 81 S HA -0.378 4.091 4.470 -0.001 0.000 0.227 81 S C 1.486 176.141 174.600 0.091 0.000 1.044 81 S CA 3.376 61.598 58.200 0.037 0.000 1.050 81 S CB -0.004 63.204 63.200 0.015 0.000 0.901 81 S HN 0.458 8.781 8.310 0.023 0.000 0.447 82 L N 0.999 122.266 121.223 0.074 0.000 2.072 82 L HA -0.189 4.193 4.340 0.069 0.000 0.205 82 L C 1.253 178.175 176.870 0.086 0.000 1.079 82 L CA 2.774 57.657 54.840 0.071 0.000 0.752 82 L CB -0.098 41.990 42.059 0.047 0.000 0.906 82 L HN -0.614 7.987 8.230 0.059 -0.335 0.436 83 L N -1.788 119.490 121.223 0.093 0.000 2.079 83 L HA -0.516 3.861 4.340 0.062 0.000 0.210 83 L C 1.914 178.857 176.870 0.120 0.000 1.081 83 L CA 3.409 58.303 54.840 0.091 0.000 0.752 83 L CB -0.619 41.492 42.059 0.088 0.000 0.896 83 L HN -0.289 8.311 8.230 0.084 -0.320 0.433 84 Y N -0.436 119.877 120.300 0.023 0.000 2.163 84 Y HA -0.390 4.173 4.550 0.022 0.000 0.288 84 Y C 2.874 178.786 175.900 0.019 0.000 1.136 84 Y CA 3.588 61.702 58.100 0.023 0.000 1.147 84 Y CB 0.043 38.519 38.460 0.028 0.000 0.987 84 Y HN 0.098 8.537 8.280 0.264 0.000 0.509 85 G N -1.596 107.349 108.800 0.242 0.000 2.422 85 G HA2 -0.344 3.688 3.960 0.122 0.000 0.218 85 G HA3 -0.344 3.714 3.960 0.164 0.000 0.218 85 G C 0.644 175.579 174.900 0.059 0.000 1.146 85 G CA 1.379 46.563 45.100 0.140 0.000 0.769 85 G HN 0.263 8.700 8.290 0.245 0.000 0.547 86 K N -0.443 119.986 120.400 0.047 0.000 2.365 86 K HA -0.019 4.312 4.320 0.018 0.000 0.197 86 K C -0.441 176.154 176.600 -0.008 0.000 1.042 86 K CA -0.186 56.113 56.287 0.020 0.000 0.987 86 K CB 0.858 33.375 32.500 0.028 0.000 0.779 86 K HN -0.318 7.974 8.250 0.070 0.000 0.484 87 V N -1.084 118.809 119.914 -0.036 0.000 5.957 87 V HA -0.406 3.690 4.120 -0.130 -0.054 0.225 87 V C -1.242 174.826 176.094 -0.044 0.000 0.661 87 V CA 0.698 62.946 62.300 -0.087 0.000 0.571 87 V CB -3.064 28.686 31.823 -0.121 0.000 0.361 87 V HN -0.479 7.509 8.190 -0.025 0.188 0.495 88 D N 2.187 122.577 120.400 -0.017 0.000 2.485 88 D HA 0.134 4.776 4.640 0.003 0.000 0.221 88 D C -0.059 176.247 176.300 0.010 0.000 1.112 88 D CA -0.885 53.117 54.000 0.004 0.000 0.911 88 D CB 1.305 42.115 40.800 0.018 0.000 1.019 88 D HN -0.436 7.930 8.370 -0.006 0.000 0.516 89 G N 4.274 113.078 108.800 0.005 0.000 2.440 89 G HA2 -0.359 3.607 3.960 0.011 0.000 0.218 89 G HA3 -0.359 3.602 3.960 0.002 0.000 0.218 89 G C 0.966 175.888 174.900 0.038 0.000 1.154 89 G CA 2.506 47.614 45.100 0.013 0.000 0.767 89 G HN 0.124 8.413 8.290 -0.001 0.000 0.552 90 L N 2.318 123.573 121.223 0.053 0.000 2.056 90 L HA -0.194 4.197 4.340 0.085 0.000 0.207 90 L C 1.636 178.528 176.870 0.035 0.000 1.078 90 L CA 2.256 57.135 54.840 0.064 0.000 0.749 90 L CB -0.394 41.712 42.059 0.080 0.000 0.901 90 L HN -0.553 7.680 8.230 0.048 0.026 0.433 91 G N -1.393 107.424 108.800 0.029 0.000 2.476 91 G HA2 -0.393 3.634 3.960 0.028 0.000 0.218 91 G HA3 -0.393 3.577 3.960 0.017 0.000 0.218 91 G C 1.156 176.076 174.900 0.033 0.000 1.164 91 G CA 2.563 47.679 45.100 0.026 0.000 0.768 91 G HN 0.177 8.814 8.290 0.030 -0.328 0.560 92 V N 2.781 122.719 119.914 0.041 0.000 2.427 92 V HA -0.331 3.822 4.120 0.056 0.000 0.248 92 V C 1.626 177.748 176.094 0.046 0.000 1.051 92 V CA 3.720 66.051 62.300 0.051 0.000 1.048 92 V CB -0.166 31.692 31.823 0.059 0.000 0.666 92 V HN -0.617 7.596 8.190 0.038 0.000 0.456 93 L N 0.454 121.702 121.223 0.041 0.000 2.046 93 L HA -0.365 3.999 4.340 0.041 0.000 0.208 93 L C 1.272 178.160 176.870 0.030 0.000 1.077 93 L CA 3.644 58.508 54.840 0.040 0.000 0.747 93 L CB -0.512 41.577 42.059 0.050 0.000 0.896 93 L HN 0.243 8.497 8.230 0.041 0.000 0.432 94 K N -1.504 118.909 120.400 0.023 0.000 2.057 94 K HA -0.421 3.902 4.320 0.005 0.000 0.207 94 K C 2.279 178.888 176.600 0.015 0.000 1.049 94 K CA 3.666 59.959 56.287 0.010 0.000 0.931 94 K CB -0.294 32.206 32.500 -0.001 0.000 0.714 94 K HN 0.235 8.499 8.250 0.024 0.000 0.440 95 A N -1.186 121.648 122.820 0.023 0.000 1.930 95 A HA -0.180 4.153 4.320 0.021 0.000 0.217 95 A C 1.882 179.484 177.584 0.030 0.000 1.175 95 A CA 2.870 54.924 52.037 0.027 0.000 0.627 95 A CB -0.946 18.076 19.000 0.037 0.000 0.815 95 A HN -0.166 7.918 8.150 0.028 0.083 0.443 96 A N -1.165 121.676 122.820 0.035 0.000 1.873 96 A HA -0.253 4.092 4.320 0.042 0.000 0.215 96 A C 2.042 179.640 177.584 0.024 0.000 1.186 96 A CA 3.088 55.147 52.037 0.036 0.000 0.616 96 A CB -0.699 18.327 19.000 0.043 0.000 0.823 96 A HN 0.100 8.272 8.150 0.038 0.000 0.442 97 V N -0.570 119.354 119.914 0.018 0.000 2.427 97 V HA -0.479 3.645 4.120 0.007 0.000 0.248 97 V C 1.858 177.957 176.094 0.008 0.000 1.051 97 V CA 4.153 66.459 62.300 0.010 0.000 1.048 97 V CB -0.499 31.328 31.823 0.008 0.000 0.666 97 V HN -0.139 8.063 8.190 0.020 0.000 0.456 98 A N 0.055 122.880 122.820 0.009 0.000 1.902 98 A HA -0.387 3.935 4.320 0.004 0.000 0.217 98 A C 1.611 179.201 177.584 0.009 0.000 1.181 98 A CA 3.195 55.236 52.037 0.007 0.000 0.623 98 A CB -0.858 18.147 19.000 0.008 0.000 0.818 98 A HN 0.211 8.368 8.150 0.012 0.000 0.443 99 A N -1.609 121.220 122.820 0.014 0.000 1.930 99 A HA -0.262 4.066 4.320 0.013 0.000 0.217 99 A C 1.632 179.223 177.584 0.012 0.000 1.175 99 A CA 2.656 54.703 52.037 0.015 0.000 0.627 99 A CB -0.625 18.389 19.000 0.023 0.000 0.815 99 A HN -0.106 8.055 8.150 0.018 0.000 0.443 100 I N -2.383 118.193 120.570 0.011 0.000 2.163 100 I HA -0.552 3.622 4.170 0.007 0.000 0.243 100 I C 2.095 178.215 176.117 0.004 0.000 1.085 100 I CA 3.929 65.233 61.300 0.006 0.000 1.347 100 I CB -0.026 37.976 38.000 0.004 0.000 1.044 100 I HN -0.322 7.896 8.210 0.012 0.000 0.408 101 K N -1.395 119.007 120.400 0.004 0.000 2.211 101 K HA -0.320 4.001 4.320 0.001 0.000 0.203 101 K C 1.836 178.437 176.600 0.003 0.000 1.050 101 K CA 3.183 59.471 56.287 0.002 0.000 0.945 101 K CB -0.225 32.276 32.500 0.001 0.000 0.732 101 K HN -0.144 8.109 8.250 0.004 0.000 0.451 102 K N -2.809 117.593 120.400 0.004 0.000 2.522 102 K HA -0.074 4.363 4.320 0.003 -0.115 0.194 102 K C -0.423 176.179 176.600 0.004 0.000 1.026 102 K CA 0.815 57.104 56.287 0.004 0.000 1.119 102 K CB -0.449 32.055 32.500 0.006 0.000 0.856 102 K HN -0.275 7.873 8.250 0.006 0.106 0.513 103 A N -1.649 121.173 122.820 0.003 0.000 1.995 103 A HA 0.174 4.495 4.320 0.002 0.000 0.200 103 A C 0.937 178.522 177.584 0.002 0.000 1.566 103 A CA 0.680 52.718 52.037 0.003 0.000 0.895 103 A CB 0.630 19.633 19.000 0.003 0.000 1.046 103 A HN -0.532 7.388 8.150 0.004 0.232 0.523 104 A N -1.827 120.994 122.820 0.002 0.000 2.066 104 A HA -0.045 4.276 4.320 0.002 0.000 0.218 104 A C -0.231 177.353 177.584 0.001 0.000 1.157 104 A CA 1.224 53.262 52.037 0.001 0.000 0.670 104 A CB 0.447 19.448 19.000 0.001 0.000 0.804 104 A HN 0.073 8.225 8.150 0.002 0.000 0.453 105 A N -3.929 118.892 122.820 0.001 0.000 2.588 105 A HA 0.192 4.512 4.320 0.000 0.000 0.309 105 A C -2.679 174.905 177.584 0.001 0.000 1.173 105 A CA -0.506 51.531 52.037 0.000 0.000 0.631 105 A CB 1.354 20.354 19.000 -0.000 0.000 1.364 105 A HN -0.503 7.603 8.150 0.001 0.044 0.526 106 N N 0.000 118.700 118.700 0.000 0.000 1.763 106 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 106 N CA 0.000 53.050 53.050 0.000 0.000 0.885 106 N CB 0.000 38.487 38.487 0.000 0.000 1.341 106 N HN 0.000 8.380 8.380 -0.000 0.000 0.667