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 1p3b_1_B DATA FIRST_RESID 25 DATA SEQUENCE NIQGITKPAI RRLARRGGVK AISGLIYEET RGVLKVFLEN VIRDAVTYTE DATA SEQUENCE HAKRKTVTAM DVVYALKRQG RTLYGFGG 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 25 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 25 N C 0.000 175.520 175.510 0.017 0.000 0.000 25 N CA 0.000 53.058 53.050 0.014 0.000 0.000 25 N CB 0.000 38.496 38.487 0.014 0.000 0.000 26 I N 3.203 123.785 120.570 0.020 0.000 2.423 26 I HA -0.106 4.064 4.170 0.000 0.000 0.254 26 I C 1.821 177.953 176.117 0.025 0.000 1.151 26 I CA 1.735 63.050 61.300 0.025 0.000 1.421 26 I CB -0.110 37.906 38.000 0.027 0.000 1.079 26 I HN 0.133 8.343 8.210 -0.000 0.000 0.431 27 Q N 0.030 119.842 119.800 0.020 0.000 2.436 27 Q HA 0.071 4.412 4.340 0.000 0.000 0.209 27 Q C 2.138 178.145 176.000 0.012 0.000 0.965 27 Q CA 0.995 56.808 55.803 0.017 0.000 0.910 27 Q CB -0.538 28.206 28.738 0.011 0.000 0.980 27 Q HN 0.617 8.887 8.270 -0.000 0.000 0.491 28 G N 0.433 109.241 108.800 0.013 0.000 2.509 28 G HA2 -0.093 3.867 3.960 0.000 0.000 0.218 28 G HA3 -0.093 3.867 3.960 0.000 0.000 0.218 28 G C 0.790 175.697 174.900 0.012 0.000 1.124 28 G CA -0.099 45.007 45.100 0.010 0.000 0.776 28 G HN 0.188 8.478 8.290 -0.000 0.000 0.547 29 I N 3.459 124.041 120.570 0.020 0.000 2.293 29 I HA 0.108 4.279 4.170 0.000 0.000 0.299 29 I C 1.144 177.278 176.117 0.028 0.000 1.153 29 I CA -0.311 61.005 61.300 0.026 0.000 1.302 29 I CB -0.942 37.078 38.000 0.034 0.000 1.460 29 I HN 0.013 8.223 8.210 -0.000 0.000 0.552 30 T N 1.977 116.539 114.554 0.014 0.000 2.868 30 T HA 0.150 4.500 4.350 0.000 0.000 0.292 30 T C 1.265 175.964 174.700 -0.001 0.000 1.028 30 T CA -0.559 61.537 62.100 -0.006 0.000 1.059 30 T CB 1.769 70.624 68.868 -0.022 0.000 0.991 30 T HN 0.641 8.881 8.240 -0.000 0.000 0.531 31 K N 1.242 121.588 120.400 -0.090 0.000 2.032 31 K HA -0.064 4.256 4.320 0.000 0.000 0.209 31 K C -0.867 175.692 176.600 -0.067 0.000 1.048 31 K CA 1.294 57.449 56.287 -0.221 0.000 0.927 31 K CB -1.300 30.822 32.500 -0.630 0.000 0.712 31 K HN 0.432 8.682 8.250 -0.000 0.000 0.441 32 P HA -0.171 4.249 4.420 -0.000 0.000 0.216 32 P C 0.887 178.199 177.300 0.020 0.000 1.153 32 P CA 2.083 65.171 63.100 -0.020 0.000 0.858 32 P CB -0.042 31.641 31.700 -0.028 0.000 0.789 33 A N -0.986 121.848 122.820 0.023 0.000 1.897 33 A HA -0.118 4.202 4.320 0.000 0.000 0.215 33 A C 2.203 179.819 177.584 0.054 0.000 1.181 33 A CA 1.178 53.234 52.037 0.031 0.000 0.620 33 A CB -1.511 17.503 19.000 0.023 0.000 0.821 33 A HN 0.084 8.234 8.150 -0.000 0.000 0.443 34 I N -0.846 119.782 120.570 0.096 0.000 2.286 34 I HA -0.253 3.917 4.170 0.000 0.000 0.248 34 I C 2.714 178.910 176.117 0.131 0.000 1.115 34 I CA 1.593 62.968 61.300 0.126 0.000 1.392 34 I CB -0.286 37.862 38.000 0.245 0.000 1.065 34 I HN 0.391 8.601 8.210 -0.000 0.000 0.418 35 R N 1.135 121.746 120.500 0.184 0.000 2.066 35 R HA -0.144 4.196 4.340 0.000 0.000 0.232 35 R C 2.505 178.847 176.300 0.070 0.000 1.131 35 R CA 1.329 57.523 56.100 0.157 0.000 0.955 35 R CB -0.129 30.265 30.300 0.158 0.000 0.851 35 R HN 0.211 8.481 8.270 -0.000 0.000 0.432 36 R N 0.314 120.844 120.500 0.051 0.000 2.103 36 R HA -0.170 4.170 4.340 0.000 0.000 0.242 36 R C 2.418 178.727 176.300 0.016 0.000 1.142 36 R CA 1.822 57.938 56.100 0.027 0.000 0.960 36 R CB -0.481 29.831 30.300 0.020 0.000 0.858 36 R HN 0.288 8.558 8.270 -0.000 0.000 0.439 37 L N -0.089 121.143 121.223 0.015 0.000 1.989 37 L HA -0.210 4.130 4.340 0.000 0.000 0.211 37 L C 2.727 179.590 176.870 -0.011 0.000 1.071 37 L CA 1.432 56.269 54.840 -0.004 0.000 0.749 37 L CB -0.632 41.420 42.059 -0.012 0.000 0.890 37 L HN 0.257 8.487 8.230 -0.000 0.000 0.431 38 A N -0.276 122.540 122.820 -0.006 0.000 1.892 38 A HA -0.239 4.081 4.320 0.000 0.000 0.218 38 A C 2.369 179.947 177.584 -0.010 0.000 1.188 38 A CA 1.600 53.627 52.037 -0.017 0.000 0.631 38 A CB -0.510 18.479 19.000 -0.018 0.000 0.822 38 A HN 0.269 8.419 8.150 -0.000 0.000 0.447 39 R N -0.693 119.808 120.500 0.002 0.000 2.103 39 R HA -0.157 4.183 4.340 0.000 0.000 0.242 39 R C 2.326 178.624 176.300 -0.003 0.000 1.142 39 R CA 1.815 57.916 56.100 0.003 0.000 0.960 39 R CB -0.726 29.580 30.300 0.010 0.000 0.858 39 R HN 0.699 8.969 8.270 -0.000 0.000 0.439 40 R N 0.096 120.593 120.500 -0.005 0.000 2.152 40 R HA -0.070 4.270 4.340 0.000 0.000 0.232 40 R C 1.924 178.215 176.300 -0.014 0.000 1.117 40 R CA 1.474 57.569 56.100 -0.009 0.000 0.981 40 R CB -0.407 29.887 30.300 -0.010 0.000 0.870 40 R HN 0.292 8.562 8.270 -0.000 0.000 0.451 41 G N -1.004 107.785 108.800 -0.018 0.000 2.848 41 G HA2 0.081 4.041 3.960 0.000 0.000 0.208 41 G HA3 0.081 4.041 3.960 0.000 0.000 0.208 41 G C 0.751 175.640 174.900 -0.019 0.000 1.152 41 G CA 0.342 45.428 45.100 -0.023 0.000 0.789 41 G HN 0.540 8.830 8.290 -0.000 0.000 0.531 42 G N -1.191 107.601 108.800 -0.013 0.000 2.160 42 G HA2 -0.210 3.750 3.960 0.000 0.000 0.244 42 G HA3 -0.210 3.750 3.960 0.000 0.000 0.244 42 G C 0.069 174.962 174.900 -0.011 0.000 1.022 42 G CA 0.053 45.147 45.100 -0.011 0.000 0.741 42 G HN 0.657 8.947 8.290 -0.000 0.000 0.508 43 V N 0.461 120.367 119.914 -0.012 0.000 2.432 43 V HA 0.408 4.528 4.120 0.000 0.000 0.275 43 V C 1.477 177.568 176.094 -0.006 0.000 1.043 43 V CA 0.592 62.884 62.300 -0.014 0.000 0.925 43 V CB 1.607 33.417 31.823 -0.022 0.000 0.985 43 V HN 0.429 8.619 8.190 -0.000 0.000 0.466 44 K N 3.823 124.220 120.400 -0.005 0.000 2.202 44 K HA 0.367 4.687 4.320 0.000 0.000 0.201 44 K C 0.589 177.192 176.600 0.005 0.000 1.051 44 K CA 0.846 57.134 56.287 0.001 0.000 0.977 44 K CB 0.392 32.892 32.500 -0.000 0.000 0.792 44 K HN 0.771 9.021 8.250 -0.000 0.000 0.469 45 A N 1.182 124.002 122.820 0.000 0.000 2.393 45 A HA 0.633 4.953 4.320 0.000 0.000 0.306 45 A C -1.169 176.411 177.584 -0.007 0.000 1.050 45 A CA -0.808 51.232 52.037 0.005 0.000 0.724 45 A CB 0.994 19.996 19.000 0.003 0.000 1.248 45 A HN 0.222 8.372 8.150 -0.000 0.000 0.424 46 I N 1.789 122.363 120.570 0.006 0.000 2.478 46 I HA 0.282 4.452 4.170 0.000 0.000 0.287 46 I C 0.535 176.642 176.117 -0.017 0.000 1.042 46 I CA -0.577 60.703 61.300 -0.033 0.000 1.067 46 I CB 2.128 40.094 38.000 -0.057 0.000 1.233 46 I HN 0.649 8.859 8.210 -0.000 0.000 0.431 47 S N 4.104 119.772 115.700 -0.053 0.000 2.537 47 S HA 0.121 4.591 4.470 0.000 0.000 0.286 47 S C 1.526 176.118 174.600 -0.015 0.000 1.299 47 S CA 0.272 58.459 58.200 -0.023 0.000 1.067 47 S CB 1.201 64.379 63.200 -0.037 0.000 0.864 47 S HN 0.868 9.178 8.310 -0.000 0.000 0.494 48 G N 4.142 112.999 108.800 0.096 0.000 2.503 48 G HA2 -0.186 3.774 3.960 0.000 0.000 0.221 48 G HA3 -0.186 3.774 3.960 0.000 0.000 0.221 48 G C 1.178 176.179 174.900 0.167 0.000 1.131 48 G CA 0.957 46.194 45.100 0.227 0.000 0.756 48 G HN 0.772 9.062 8.290 -0.000 0.000 0.572 49 L N 0.615 121.866 121.223 0.047 0.000 2.549 49 L HA 0.008 4.348 4.340 0.000 0.000 0.230 49 L C 2.394 179.236 176.870 -0.047 0.000 1.162 49 L CA -0.130 54.722 54.840 0.019 0.000 0.834 49 L CB -0.180 41.880 42.059 0.002 0.000 0.947 49 L HN 0.166 8.396 8.230 -0.000 0.000 0.452 50 I N -1.137 119.322 120.570 -0.184 0.000 2.439 50 I HA -0.243 3.927 4.170 0.000 0.000 0.251 50 I C 2.304 178.210 176.117 -0.352 0.000 1.139 50 I CA 1.511 62.616 61.300 -0.324 0.000 1.438 50 I CB -0.805 36.891 38.000 -0.507 0.000 1.085 50 I HN 0.247 8.457 8.210 -0.000 0.000 0.427 51 Y N 1.196 121.494 120.300 -0.003 0.000 2.242 51 Y HA -0.147 4.403 4.550 0.000 0.000 0.291 51 Y C 2.632 178.531 175.900 -0.001 0.000 1.137 51 Y CA 0.924 59.022 58.100 -0.003 0.000 1.181 51 Y CB -0.505 37.954 38.460 -0.003 0.000 0.989 51 Y HN 0.146 8.426 8.280 -0.000 0.000 0.527 52 E N 0.139 120.410 120.200 0.118 0.000 2.072 52 E HA -0.180 4.170 4.350 0.000 0.000 0.190 52 E C 2.043 178.661 176.600 0.030 0.000 0.982 52 E CA 1.025 57.467 56.400 0.070 0.000 0.803 52 E CB -0.107 29.630 29.700 0.061 0.000 0.755 52 E HN 0.429 8.789 8.360 -0.000 0.000 0.453 53 E N 0.564 120.765 120.200 0.002 0.000 2.153 53 E HA -0.119 4.231 4.350 0.000 0.000 0.194 53 E C 1.854 178.446 176.600 -0.014 0.000 0.988 53 E CA 1.567 57.960 56.400 -0.013 0.000 0.811 53 E CB -0.146 29.533 29.700 -0.035 0.000 0.746 53 E HN 0.078 8.438 8.360 -0.000 0.000 0.466 54 T N 0.289 114.828 114.554 -0.025 0.000 2.737 54 T HA -0.086 4.264 4.350 0.000 0.000 0.265 54 T C 1.782 176.487 174.700 0.008 0.000 1.038 54 T CA 1.355 63.442 62.100 -0.022 0.000 1.144 54 T CB -0.179 68.669 68.868 -0.035 0.000 0.866 54 T HN 0.199 8.439 8.240 -0.000 0.000 0.434 55 R N 0.668 121.186 120.500 0.029 0.000 2.081 55 R HA -0.027 4.313 4.340 0.000 0.000 0.235 55 R C 2.923 179.244 176.300 0.035 0.000 1.131 55 R CA 1.336 57.458 56.100 0.037 0.000 0.960 55 R CB -0.894 29.433 30.300 0.045 0.000 0.856 55 R HN 0.438 8.708 8.270 -0.000 0.000 0.436 56 G N 0.891 109.708 108.800 0.029 0.000 2.469 56 G HA2 -0.251 3.709 3.960 0.000 0.000 0.219 56 G HA3 -0.251 3.709 3.960 0.000 0.000 0.219 56 G C 1.509 176.432 174.900 0.038 0.000 1.150 56 G CA 0.947 46.064 45.100 0.030 0.000 0.763 56 G HN 0.137 8.427 8.290 -0.000 0.000 0.561 57 V N 0.712 120.646 119.914 0.033 0.000 2.261 57 V HA -0.142 3.978 4.120 0.000 0.000 0.246 57 V C 2.684 178.827 176.094 0.082 0.000 1.047 57 V CA 1.720 64.048 62.300 0.046 0.000 1.015 57 V CB -0.521 31.313 31.823 0.019 0.000 0.642 57 V HN 0.370 8.560 8.190 -0.000 0.000 0.446 58 L N 0.481 121.740 121.223 0.060 0.000 2.079 58 L HA -0.190 4.150 4.340 0.000 0.000 0.210 58 L C 2.383 179.331 176.870 0.130 0.000 1.081 58 L CA 2.322 57.214 54.840 0.087 0.000 0.752 58 L CB -0.830 41.254 42.059 0.041 0.000 0.896 58 L HN 0.329 8.559 8.230 -0.000 0.000 0.433 59 K N -0.982 119.469 120.400 0.085 0.000 1.985 59 K HA -0.149 4.171 4.320 0.000 0.000 0.210 59 K C 1.869 178.514 176.600 0.075 0.000 1.047 59 K CA 2.157 58.486 56.287 0.070 0.000 0.932 59 K CB -0.282 32.245 32.500 0.045 0.000 0.716 59 K HN 0.252 8.502 8.250 -0.000 0.000 0.439 60 V N 1.172 121.131 119.914 0.074 0.000 2.392 60 V HA -0.240 3.880 4.120 0.000 0.000 0.249 60 V C 2.113 178.246 176.094 0.066 0.000 1.059 60 V CA 1.984 64.319 62.300 0.057 0.000 1.051 60 V CB -0.706 31.151 31.823 0.056 0.000 0.658 60 V HN 0.349 8.539 8.190 -0.000 0.000 0.455 61 F N 0.400 120.348 119.950 -0.003 0.000 2.075 61 F HA -0.156 4.371 4.527 0.000 0.000 0.297 61 F C 2.074 177.872 175.800 -0.004 0.000 1.113 61 F CA 1.723 59.721 58.000 -0.004 0.000 1.218 61 F CB -0.210 38.786 39.000 -0.006 0.000 0.984 61 F HN 0.014 8.314 8.300 -0.000 0.000 0.472 62 L N -0.009 121.283 121.223 0.116 0.000 2.046 62 L HA -0.198 4.142 4.340 0.000 0.000 0.208 62 L C 2.379 179.209 176.870 -0.066 0.000 1.077 62 L CA 1.637 56.491 54.840 0.023 0.000 0.747 62 L CB -0.942 41.175 42.059 0.095 0.000 0.896 62 L HN 0.189 8.419 8.230 -0.000 0.000 0.432 63 E N 0.329 120.507 120.200 -0.038 0.000 2.033 63 E HA -0.253 4.097 4.350 0.000 0.000 0.199 63 E C 1.948 178.496 176.600 -0.087 0.000 1.011 63 E CA 1.661 58.034 56.400 -0.045 0.000 0.815 63 E CB -0.290 29.396 29.700 -0.024 0.000 0.755 63 E HN 0.449 8.809 8.360 -0.000 0.000 0.451 64 N N 0.461 119.084 118.700 -0.127 0.000 2.021 64 N HA -0.171 4.569 4.740 0.000 0.000 0.198 64 N C 1.969 177.371 175.510 -0.180 0.000 1.041 64 N CA 1.453 54.409 53.050 -0.156 0.000 0.862 64 N CB -0.678 37.689 38.487 -0.200 0.000 1.048 64 N HN 0.010 8.390 8.380 -0.000 0.000 0.427 65 V N 1.362 121.108 119.914 -0.281 0.000 2.237 65 V HA -0.171 3.949 4.120 0.000 0.000 0.245 65 V C 2.249 178.281 176.094 -0.104 0.000 1.046 65 V CA 1.394 63.556 62.300 -0.229 0.000 1.007 65 V CB -0.611 31.013 31.823 -0.331 0.000 0.638 65 V HN 0.256 8.446 8.190 -0.000 0.000 0.445 66 I N -0.186 120.332 120.570 -0.087 0.000 2.264 66 I HA -0.288 3.882 4.170 0.000 0.000 0.248 66 I C 2.800 178.901 176.117 -0.026 0.000 1.111 66 I CA 1.890 63.168 61.300 -0.036 0.000 1.382 66 I CB -0.492 37.493 38.000 -0.024 0.000 1.060 66 I HN 0.258 8.468 8.210 -0.000 0.000 0.418 67 R N 1.079 121.552 120.500 -0.045 0.000 2.083 67 R HA -0.220 4.120 4.340 0.000 0.000 0.237 67 R C 1.789 178.059 176.300 -0.050 0.000 1.137 67 R CA 2.339 58.412 56.100 -0.044 0.000 0.951 67 R CB -0.181 30.087 30.300 -0.054 0.000 0.851 67 R HN 0.286 8.556 8.270 -0.000 0.000 0.434 68 D N -0.084 120.282 120.400 -0.055 0.000 2.117 68 D HA -0.074 4.566 4.640 0.000 0.000 0.198 68 D C 1.719 178.028 176.300 0.015 0.000 0.982 68 D CA 1.510 55.468 54.000 -0.070 0.000 0.828 68 D CB -0.134 40.642 40.800 -0.039 0.000 0.967 68 D HN 0.386 8.756 8.370 -0.000 0.000 0.464 69 A N 0.229 123.114 122.820 0.108 0.000 1.902 69 A HA -0.126 4.194 4.320 0.000 0.000 0.217 69 A C 2.367 180.054 177.584 0.172 0.000 1.181 69 A CA 1.131 53.300 52.037 0.219 0.000 0.623 69 A CB -0.761 18.306 19.000 0.112 0.000 0.818 69 A HN 0.145 8.295 8.150 -0.000 0.000 0.443 70 V N -0.211 119.748 119.914 0.075 0.000 2.490 70 V HA -0.210 3.910 4.120 0.000 0.000 0.250 70 V C 2.671 178.794 176.094 0.049 0.000 1.061 70 V CA 2.341 64.676 62.300 0.058 0.000 1.064 70 V CB -1.238 30.599 31.823 0.024 0.000 0.670 70 V HN 0.596 8.786 8.190 -0.000 0.000 0.461 71 T N -0.986 113.563 114.554 -0.008 0.000 2.746 71 T HA -0.212 4.138 4.350 0.000 0.000 0.267 71 T C 1.723 176.416 174.700 -0.012 0.000 1.039 71 T CA 1.781 63.842 62.100 -0.065 0.000 1.142 71 T CB -0.374 68.376 68.868 -0.197 0.000 0.866 71 T HN 0.535 8.775 8.240 -0.000 0.000 0.444 72 Y N 1.306 121.641 120.300 0.058 0.000 2.274 72 Y HA -0.155 4.395 4.550 -0.000 0.000 0.290 72 Y C 2.983 178.950 175.900 0.112 0.000 1.145 72 Y CA 0.877 59.030 58.100 0.089 0.000 1.203 72 Y CB -0.428 38.100 38.460 0.113 0.000 0.984 72 Y HN 0.186 8.466 8.280 -0.000 0.000 0.533 73 T N -0.341 114.354 114.554 0.235 0.000 2.777 73 T HA -0.168 4.182 4.350 0.000 0.000 0.266 73 T C 1.567 176.340 174.700 0.120 0.000 1.040 73 T CA 1.527 63.719 62.100 0.153 0.000 1.141 73 T CB -0.185 68.744 68.868 0.101 0.000 0.868 73 T HN 0.416 8.656 8.240 -0.000 0.000 0.444 74 E N 0.294 120.556 120.200 0.103 0.000 2.028 74 E HA -0.179 4.171 4.350 0.000 0.000 0.191 74 E C 2.143 178.790 176.600 0.079 0.000 0.988 74 E CA 1.157 57.599 56.400 0.070 0.000 0.799 74 E CB -0.289 29.440 29.700 0.048 0.000 0.755 74 E HN 0.555 8.915 8.360 -0.000 0.000 0.447 75 H N 0.384 119.480 119.070 0.044 0.000 2.426 75 H HA -0.097 4.459 4.556 -0.000 0.000 0.298 75 H C 1.393 176.756 175.328 0.058 0.000 1.107 75 H CA 1.645 57.721 56.048 0.047 0.000 1.298 75 H CB 0.064 29.864 29.762 0.064 0.000 1.377 75 H HN 0.139 8.419 8.280 -0.000 0.000 0.519 76 A N -0.019 122.882 122.820 0.134 0.000 2.379 76 A HA 0.159 4.479 4.320 0.000 0.000 0.236 76 A C 0.514 178.117 177.584 0.032 0.000 1.272 76 A CA 0.133 52.220 52.037 0.083 0.000 0.886 76 A CB -0.194 18.887 19.000 0.135 0.000 0.962 76 A HN 0.499 8.649 8.150 -0.000 0.000 0.504 77 K N -0.176 120.228 120.400 0.008 0.000 3.071 77 K HA -0.212 4.108 4.320 0.000 0.000 0.262 77 K C -0.213 176.397 176.600 0.017 0.000 0.977 77 K CA 0.954 57.241 56.287 0.000 0.000 0.721 77 K CB -1.322 31.165 32.500 -0.021 0.000 1.293 77 K HN 0.666 8.916 8.250 -0.000 0.000 0.475 78 R N 0.110 120.630 120.500 0.033 0.000 2.873 78 R HA 0.360 4.700 4.340 0.000 0.000 0.264 78 R C 0.579 176.897 176.300 0.031 0.000 1.026 78 R CA -0.947 55.173 56.100 0.033 0.000 1.002 78 R CB 0.938 31.265 30.300 0.045 0.000 1.174 78 R HN 0.030 8.300 8.270 -0.000 0.000 0.488 79 K N 0.152 120.567 120.400 0.026 0.000 2.387 79 K HA 0.163 4.483 4.320 0.000 0.000 0.203 79 K C -0.550 176.064 176.600 0.024 0.000 1.030 79 K CA 0.261 56.562 56.287 0.023 0.000 1.099 79 K CB 1.314 33.824 32.500 0.017 0.000 0.863 79 K HN 0.472 8.722 8.250 -0.000 0.000 0.529 80 T N 1.071 115.642 114.554 0.029 0.000 2.809 80 T HA 0.261 4.611 4.350 0.000 0.000 0.284 80 T C -0.184 174.536 174.700 0.034 0.000 0.992 80 T CA -0.613 61.504 62.100 0.027 0.000 0.957 80 T CB 2.367 71.249 68.868 0.024 0.000 0.942 80 T HN -0.256 7.984 8.240 -0.000 0.000 0.439 81 V N 4.672 124.605 119.914 0.032 0.000 2.470 81 V HA 0.341 4.461 4.120 0.000 0.000 0.276 81 V C 1.160 177.268 176.094 0.023 0.000 1.040 81 V CA -0.396 61.925 62.300 0.035 0.000 1.008 81 V CB 0.563 32.404 31.823 0.030 0.000 0.990 81 V HN 1.102 9.292 8.190 -0.000 0.000 0.477 82 T N 2.453 117.019 114.554 0.021 0.000 2.928 82 T HA 0.590 4.940 4.350 0.000 0.000 0.284 82 T C 1.303 175.985 174.700 -0.030 0.000 1.008 82 T CA -0.072 62.029 62.100 0.002 0.000 1.057 82 T CB 1.823 70.692 68.868 0.002 0.000 1.018 82 T HN 0.702 8.942 8.240 -0.000 0.000 0.493 83 A N 2.424 125.228 122.820 -0.028 0.000 1.927 83 A HA -0.098 4.222 4.320 0.000 0.000 0.220 83 A C 2.355 179.859 177.584 -0.132 0.000 1.185 83 A CA 1.648 53.654 52.037 -0.051 0.000 0.639 83 A CB -0.914 18.117 19.000 0.052 0.000 0.820 83 A HN 0.801 8.951 8.150 -0.000 0.000 0.451 84 M N -0.113 119.379 119.600 -0.180 0.000 2.159 84 M HA -0.126 4.354 4.480 0.000 0.000 0.263 84 M C 1.429 177.420 176.300 -0.516 0.000 1.063 84 M CA 1.375 56.409 55.300 -0.443 0.000 1.110 84 M CB -1.516 30.816 32.600 -0.446 0.000 1.374 84 M HN 0.380 8.670 8.290 -0.000 0.000 0.411 85 D N 0.045 120.332 120.400 -0.189 0.000 2.123 85 D HA -0.115 4.525 4.640 0.000 0.000 0.196 85 D C 2.232 178.529 176.300 -0.005 0.000 0.992 85 D CA 1.117 55.105 54.000 -0.020 0.000 0.833 85 D CB -0.260 40.597 40.800 0.096 0.000 0.954 85 D HN 0.186 8.556 8.370 -0.000 0.000 0.455 86 V N 0.755 120.629 119.914 -0.065 0.000 2.307 86 V HA -0.202 3.918 4.120 0.000 0.000 0.245 86 V C 2.726 178.773 176.094 -0.078 0.000 1.045 86 V CA 1.005 63.270 62.300 -0.058 0.000 1.024 86 V CB -0.573 31.182 31.823 -0.113 0.000 0.651 86 V HN 0.044 8.234 8.190 -0.000 0.000 0.449 87 V N -0.765 119.046 119.914 -0.172 0.000 2.252 87 V HA -0.349 3.771 4.120 0.000 0.000 0.249 87 V C 2.178 178.240 176.094 -0.053 0.000 1.056 87 V CA 2.401 64.611 62.300 -0.151 0.000 1.022 87 V CB -0.967 30.700 31.823 -0.259 0.000 0.641 87 V HN 0.536 8.726 8.190 -0.000 0.000 0.445 88 Y N 0.345 120.582 120.300 -0.106 0.000 2.128 88 Y HA -0.256 4.295 4.550 0.001 0.000 0.284 88 Y C 2.652 178.569 175.900 0.028 0.000 1.154 88 Y CA 0.943 58.945 58.100 -0.163 0.000 1.149 88 Y CB -0.549 37.536 38.460 -0.626 0.000 0.976 88 Y HN 0.250 8.530 8.280 -0.000 0.000 0.505 89 A N 0.686 123.664 122.820 0.262 0.000 1.859 89 A HA -0.234 4.086 4.320 0.000 0.000 0.217 89 A C 2.209 179.858 177.584 0.108 0.000 1.198 89 A CA 1.903 54.082 52.037 0.236 0.000 0.629 89 A CB -1.235 17.854 19.000 0.148 0.000 0.830 89 A HN 0.476 8.626 8.150 -0.000 0.000 0.446 90 L N -0.954 120.304 121.223 0.058 0.000 2.013 90 L HA -0.276 4.064 4.340 0.000 0.000 0.212 90 L C 2.657 179.566 176.870 0.066 0.000 1.073 90 L CA 2.149 57.012 54.840 0.039 0.000 0.753 90 L CB -0.491 41.591 42.059 0.037 0.000 0.890 90 L HN 0.470 8.700 8.230 -0.000 0.000 0.432 91 K N 0.175 120.633 120.400 0.098 0.000 2.020 91 K HA -0.217 4.103 4.320 0.000 0.000 0.212 91 K C 2.263 178.915 176.600 0.087 0.000 1.050 91 K CA 1.558 57.907 56.287 0.104 0.000 0.929 91 K CB -0.060 32.525 32.500 0.141 0.000 0.714 91 K HN 0.134 8.384 8.250 -0.000 0.000 0.443 92 R N -0.096 120.467 120.500 0.105 0.000 2.091 92 R HA -0.119 4.221 4.340 0.000 0.000 0.238 92 R C 2.018 178.340 176.300 0.037 0.000 1.136 92 R CA 1.347 57.493 56.100 0.076 0.000 0.959 92 R CB -0.267 30.091 30.300 0.097 0.000 0.856 92 R HN 0.329 8.599 8.270 -0.000 0.000 0.437 93 Q N -0.283 119.530 119.800 0.021 0.000 2.515 93 Q HA 0.022 4.362 4.340 0.000 0.000 0.212 93 Q C 0.895 176.907 176.000 0.020 0.000 0.970 93 Q CA 0.896 56.694 55.803 -0.008 0.000 0.941 93 Q CB 0.166 28.864 28.738 -0.067 0.000 0.998 93 Q HN 0.615 8.885 8.270 -0.000 0.000 0.518 94 G N 1.695 110.516 108.800 0.035 0.000 2.198 94 G HA2 -0.305 3.655 3.960 0.000 0.000 0.257 94 G HA3 -0.305 3.655 3.960 0.000 0.000 0.257 94 G C 0.005 174.933 174.900 0.047 0.000 1.042 94 G CA 0.041 45.164 45.100 0.039 0.000 0.791 94 G HN 0.321 8.611 8.290 -0.000 0.000 0.502 95 R N 0.559 121.093 120.500 0.057 0.000 2.629 95 R HA 0.263 4.603 4.340 0.000 0.000 0.277 95 R C -0.004 176.331 176.300 0.058 0.000 1.637 95 R CA -0.480 55.662 56.100 0.070 0.000 1.663 95 R CB 0.610 30.988 30.300 0.131 0.000 1.228 95 R HN 0.208 8.478 8.270 -0.000 0.000 0.632 96 T N 2.318 116.895 114.554 0.039 0.000 2.934 96 T HA 0.071 4.421 4.350 0.000 0.000 0.306 96 T C -0.127 174.586 174.700 0.022 0.000 1.042 96 T CA 0.434 62.565 62.100 0.052 0.000 1.145 96 T CB 0.427 69.325 68.868 0.049 0.000 0.982 96 T HN 0.190 8.430 8.240 -0.000 0.000 0.544 97 L N 4.411 125.697 121.223 0.104 0.000 2.365 97 L HA 0.596 4.936 4.340 0.000 0.000 0.273 97 L C -1.637 175.456 176.870 0.371 0.000 1.000 97 L CA -0.756 54.167 54.840 0.137 0.000 0.819 97 L CB 1.225 43.344 42.059 0.099 0.000 1.284 97 L HN 0.442 8.672 8.230 -0.000 0.000 0.418 98 Y N 3.166 123.551 120.300 0.142 0.000 2.420 98 Y HA 0.681 5.231 4.550 0.000 0.000 0.334 98 Y C 1.123 177.123 175.900 0.168 0.000 1.094 98 Y CA -1.176 56.999 58.100 0.125 0.000 1.126 98 Y CB 2.035 40.534 38.460 0.064 0.000 1.217 98 Y HN 0.743 9.023 8.280 -0.000 0.000 0.462 99 G N 1.074 109.988 108.800 0.190 0.000 2.205 99 G HA2 -0.216 3.744 3.960 0.000 0.000 0.180 99 G HA3 -0.216 3.744 3.960 0.000 0.000 0.180 99 G C -0.280 174.276 174.900 -0.572 0.000 1.004 99 G CA -0.339 44.660 45.100 -0.169 0.000 0.670 99 G HN 0.420 8.710 8.290 -0.000 0.000 0.496 100 F N 1.005 120.955 119.950 -0.000 0.000 2.777 100 F HA 0.520 5.047 4.527 -0.000 0.000 0.361 100 F C 1.504 177.265 175.800 -0.064 0.000 1.254 100 F CA 0.128 58.110 58.000 -0.030 0.000 1.181 100 F CB 0.664 39.647 39.000 -0.029 0.000 1.082 100 F HN 0.854 9.154 8.300 -0.000 0.000 0.510 101 G N 0.863 109.675 108.800 0.020 0.000 2.531 101 G HA2 -0.169 3.791 3.960 0.000 0.000 0.274 101 G HA3 -0.169 3.791 3.960 0.000 0.000 0.274 101 G C 0.778 175.688 174.900 0.016 0.000 1.159 101 G CA -0.371 44.717 45.100 -0.019 0.000 0.969 101 G HN 0.746 9.036 8.290 -0.000 0.000 0.554 102 G N 0.000 108.786 108.800 -0.024 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.112 45.100 0.019 0.000 0.502 102 G HN 0.000 8.290 8.290 -0.000 0.000 0.925