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 2kzc_1_A DATA FIRST_RESID 1 DATA SEQUENCE GMQFKAEARR NKLMGLWVAE VLGKSGDEAN AYAAEVVKAD FEEAGHEDVM DATA SEQUENCE RKVLGDLDGK RPEAEVRAKY EGLMAVAKAQ LMDEL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.929 3.960 -0.052 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 2 M N 0.412 120.019 119.600 0.011 0.000 2.441 2 M HA 0.146 4.651 4.480 0.041 0.000 0.244 2 M C 1.178 177.514 176.300 0.061 0.000 1.122 2 M CA 0.436 55.756 55.300 0.032 0.000 1.041 2 M CB 1.093 33.704 32.600 0.017 0.000 1.438 2 M HN 0.148 8.440 8.290 0.002 0.000 0.484 3 Q N 0.323 120.162 119.800 0.065 0.000 2.096 3 Q HA -0.326 4.050 4.340 0.060 0.000 0.208 3 Q C 2.311 178.425 176.000 0.189 0.000 0.993 3 Q CA 3.696 59.559 55.803 0.102 0.000 0.862 3 Q CB -0.343 28.451 28.738 0.093 0.000 0.915 3 Q HN 0.284 8.531 8.270 0.030 0.041 0.416 4 F N -2.840 117.097 119.950 -0.021 0.000 2.274 4 F HA 0.005 4.634 4.527 -0.028 -0.119 0.288 4 F C 1.845 177.640 175.800 -0.008 0.000 1.069 4 F CA 2.352 60.342 58.000 -0.017 0.000 1.343 4 F CB 0.111 39.108 39.000 -0.005 0.000 1.089 4 F HN -0.071 8.337 8.300 0.279 0.059 0.517 5 K N 0.151 120.662 120.400 0.186 0.000 2.020 5 K HA -0.499 3.858 4.320 0.062 0.000 0.212 5 K C 2.116 178.738 176.600 0.037 0.000 1.050 5 K CA 3.986 60.323 56.287 0.082 0.000 0.929 5 K CB -0.354 32.191 32.500 0.076 0.000 0.714 5 K HN -0.006 8.385 8.250 0.235 0.000 0.443 6 A N -2.069 120.775 122.820 0.040 0.000 1.933 6 A HA -0.330 3.990 4.320 -0.001 0.000 0.218 6 A C 1.909 179.482 177.584 -0.018 0.000 1.175 6 A CA 3.185 55.226 52.037 0.007 0.000 0.628 6 A CB -0.639 18.364 19.000 0.005 0.000 0.814 6 A HN 0.264 8.453 8.150 0.064 0.000 0.444 7 E N -0.099 120.091 120.200 -0.016 0.000 2.007 7 E HA -0.394 3.913 4.350 -0.071 0.000 0.194 7 E C 2.257 178.813 176.600 -0.074 0.000 0.999 7 E CA 3.294 59.657 56.400 -0.063 0.000 0.811 7 E CB -0.066 29.581 29.700 -0.088 0.000 0.762 7 E HN -0.065 8.116 8.360 0.029 0.197 0.450 8 A N -1.315 121.447 122.820 -0.097 0.000 1.927 8 A HA -0.406 3.862 4.320 -0.085 0.000 0.220 8 A C 2.108 179.680 177.584 -0.021 0.000 1.185 8 A CA 3.428 55.421 52.037 -0.074 0.000 0.639 8 A CB -0.643 18.309 19.000 -0.080 0.000 0.820 8 A HN 0.388 8.463 8.150 -0.125 0.000 0.451 9 R N -1.613 118.879 120.500 -0.013 0.000 2.066 9 R HA -0.293 4.055 4.340 0.014 0.000 0.232 9 R C 2.086 178.390 176.300 0.007 0.000 1.131 9 R CA 2.550 58.652 56.100 0.004 0.000 0.955 9 R CB -0.548 29.753 30.300 0.003 0.000 0.851 9 R HN -0.365 7.885 8.270 -0.018 0.009 0.432 10 R N -0.905 119.582 120.500 -0.021 0.000 2.080 10 R HA -0.350 3.966 4.340 -0.040 0.000 0.236 10 R C 2.094 178.417 176.300 0.037 0.000 1.137 10 R CA 3.204 59.275 56.100 -0.048 0.000 0.943 10 R CB -0.565 29.644 30.300 -0.151 0.000 0.846 10 R HN 0.031 8.279 8.270 -0.035 0.000 0.431 11 N N -1.172 117.570 118.700 0.069 0.000 2.084 11 N HA -0.271 4.711 4.740 0.403 0.000 0.190 11 N C 1.973 177.574 175.510 0.153 0.000 1.030 11 N CA 2.857 56.019 53.050 0.186 0.000 0.849 11 N CB -0.616 37.936 38.487 0.108 0.000 1.012 11 N HN 0.288 8.675 8.380 0.010 0.000 0.423 12 K N 1.838 122.292 120.400 0.089 0.000 2.009 12 K HA -0.279 4.262 4.320 0.083 -0.172 0.210 12 K C 2.389 179.064 176.600 0.125 0.000 1.049 12 K CA 3.162 59.501 56.287 0.088 0.000 0.929 12 K CB -0.066 32.467 32.500 0.055 0.000 0.714 12 K HN -0.328 7.956 8.250 0.056 0.000 0.440 13 L N -1.447 119.845 121.223 0.113 0.000 2.042 13 L HA -0.424 3.988 4.340 0.120 0.000 0.210 13 L C 2.365 179.356 176.870 0.201 0.000 1.076 13 L CA 2.957 57.873 54.840 0.127 0.000 0.749 13 L CB -0.113 41.995 42.059 0.083 0.000 0.893 13 L HN 0.180 8.461 8.230 0.085 0.000 0.432 14 M N -1.005 118.742 119.600 0.244 0.000 2.117 14 M HA -0.377 4.322 4.480 0.366 0.000 0.262 14 M C 2.046 178.574 176.300 0.379 0.000 1.065 14 M CA 3.687 59.200 55.300 0.354 0.000 1.114 14 M CB -0.266 32.606 32.600 0.453 0.000 1.361 14 M HN 0.034 8.458 8.290 0.222 0.000 0.408 15 G N -0.886 108.102 108.800 0.314 0.000 2.513 15 G HA2 -0.445 3.854 3.960 0.566 0.000 0.219 15 G HA3 -0.445 3.699 3.960 0.307 0.000 0.219 15 G C 0.970 176.077 174.900 0.345 0.000 1.160 15 G CA 2.430 47.766 45.100 0.394 0.000 0.767 15 G HN -0.206 8.168 8.290 0.256 0.069 0.571 16 L N 0.661 122.028 121.223 0.239 0.000 2.083 16 L HA -0.251 4.162 4.340 0.121 0.000 0.209 16 L C 2.225 179.176 176.870 0.134 0.000 1.083 16 L CA 2.224 57.158 54.840 0.158 0.000 0.752 16 L CB -0.305 41.837 42.059 0.137 0.000 0.899 16 L HN -0.501 7.786 8.230 0.223 0.077 0.433 17 W N 0.374 121.702 121.300 0.046 0.000 2.378 17 W HA -0.286 4.377 4.660 0.005 0.000 0.313 17 W C 1.574 178.082 176.519 -0.019 0.000 1.197 17 W CA 3.992 61.347 57.345 0.018 0.000 1.304 17 W CB -0.215 29.266 29.460 0.035 0.000 1.148 17 W HN -0.536 7.782 8.180 0.382 0.091 0.494 18 V N 0.066 119.870 119.914 -0.183 0.000 2.332 18 V HA -0.659 2.877 4.120 -0.973 0.000 0.248 18 V C 2.283 178.012 176.094 -0.607 0.000 1.055 18 V CA 4.422 66.425 62.300 -0.495 0.000 1.038 18 V CB -0.745 31.044 31.823 -0.057 0.000 0.651 18 V HN 0.255 8.595 8.190 0.250 0.000 0.450 19 A N -1.142 121.365 122.820 -0.522 0.000 1.883 19 A HA -0.386 3.478 4.320 -0.760 0.000 0.217 19 A C 1.795 179.164 177.584 -0.359 0.000 1.186 19 A CA 3.485 55.210 52.037 -0.520 0.000 0.624 19 A CB -0.980 17.855 19.000 -0.275 0.000 0.822 19 A HN 0.412 8.285 8.150 -0.283 0.107 0.444 20 E N -0.520 119.501 120.200 -0.298 0.000 2.110 20 E HA -0.296 3.948 4.350 -0.177 0.000 0.193 20 E C 2.379 178.787 176.600 -0.321 0.000 0.988 20 E CA 2.498 58.752 56.400 -0.244 0.000 0.804 20 E CB 0.075 29.679 29.700 -0.159 0.000 0.745 20 E HN -0.582 7.544 8.360 -0.265 0.076 0.458 21 V N -0.321 119.281 119.914 -0.521 0.000 2.490 21 V HA -0.456 3.439 4.120 -0.374 0.000 0.250 21 V C 1.604 177.486 176.094 -0.355 0.000 1.061 21 V CA 4.056 66.054 62.300 -0.503 0.000 1.064 21 V CB -0.119 31.204 31.823 -0.834 0.000 0.670 21 V HN -0.184 7.519 8.190 -0.696 0.069 0.461 22 L N -4.362 116.640 121.223 -0.369 0.000 2.141 22 L HA -0.322 3.873 4.340 -0.241 0.000 0.209 22 L C 0.757 177.506 176.870 -0.201 0.000 1.094 22 L CA 1.848 56.519 54.840 -0.281 0.000 0.763 22 L CB 0.274 42.130 42.059 -0.339 0.000 0.908 22 L HN -0.130 7.727 8.230 -0.451 0.102 0.437 23 G N -5.154 103.530 108.800 -0.193 0.000 2.134 23 G HA2 -0.360 3.528 3.960 -0.121 0.000 0.209 23 G HA3 -0.360 3.534 3.960 -0.111 0.000 0.209 23 G C -0.067 174.763 174.900 -0.118 0.000 0.993 23 G CA -0.364 44.656 45.100 -0.133 0.000 0.669 23 G HN -0.681 7.336 8.290 -0.233 0.133 0.519 24 K N 0.186 120.497 120.400 -0.148 0.000 2.230 24 K HA -0.035 4.367 4.320 -0.084 -0.133 0.253 24 K C -0.440 176.112 176.600 -0.081 0.000 1.008 24 K CA 0.811 57.031 56.287 -0.112 0.000 0.910 24 K CB 1.177 33.592 32.500 -0.142 0.000 0.994 24 K HN -0.235 7.894 8.250 -0.201 0.000 0.495 25 S N -1.821 113.849 115.700 -0.049 0.000 2.656 25 S HA 0.198 4.648 4.470 -0.034 0.000 0.273 25 S C 0.122 174.714 174.600 -0.013 0.000 1.168 25 S CA -1.172 57.010 58.200 -0.031 0.000 0.817 25 S CB 2.877 66.060 63.200 -0.028 0.000 1.146 25 S HN 0.112 8.398 8.310 -0.040 0.000 0.475 26 G N 1.256 110.053 108.800 -0.004 0.000 2.651 26 G HA2 -0.472 3.492 3.960 0.007 0.000 0.315 26 G HA3 -0.472 3.490 3.960 0.003 0.000 0.315 26 G C 0.325 175.232 174.900 0.013 0.000 1.258 26 G CA 1.324 46.426 45.100 0.005 0.000 1.002 26 G HN 0.196 8.483 8.290 -0.005 0.000 0.551 27 D N 3.066 123.475 120.400 0.014 0.000 2.277 27 D HA -0.065 4.590 4.640 0.026 0.000 0.208 27 D C 1.835 178.154 176.300 0.031 0.000 0.962 27 D CA 2.362 56.375 54.000 0.022 0.000 0.865 27 D CB 0.071 40.882 40.800 0.018 0.000 0.939 27 D HN 0.127 8.503 8.370 0.010 0.000 0.510 28 E N -0.105 120.110 120.200 0.025 0.000 2.118 28 E HA -0.367 4.010 4.350 0.046 0.000 0.195 28 E C 1.889 178.528 176.600 0.066 0.000 0.992 28 E CA 2.969 59.390 56.400 0.036 0.000 0.804 28 E CB 0.045 29.750 29.700 0.008 0.000 0.741 28 E HN -0.374 7.993 8.360 0.013 0.000 0.458 29 A N -2.156 120.690 122.820 0.043 0.000 1.930 29 A HA -0.257 4.099 4.320 0.059 0.000 0.217 29 A C 1.617 179.269 177.584 0.114 0.000 1.175 29 A CA 3.512 55.587 52.037 0.062 0.000 0.627 29 A CB -0.542 18.470 19.000 0.020 0.000 0.815 29 A HN -0.486 7.662 8.150 0.021 0.015 0.443 30 N N -1.900 116.847 118.700 0.079 0.000 2.171 30 N HA -0.276 4.510 4.740 0.076 0.000 0.184 30 N C 1.585 177.138 175.510 0.072 0.000 1.021 30 N CA 2.741 55.833 53.050 0.070 0.000 0.854 30 N CB -0.204 38.311 38.487 0.046 0.000 0.994 30 N HN -0.743 7.510 8.380 0.060 0.163 0.426 31 A N -0.689 122.175 122.820 0.072 0.000 1.902 31 A HA -0.271 4.069 4.320 0.034 0.000 0.217 31 A C 1.790 179.414 177.584 0.067 0.000 1.181 31 A CA 2.763 54.835 52.037 0.058 0.000 0.623 31 A CB -0.304 18.729 19.000 0.054 0.000 0.818 31 A HN 0.139 8.331 8.150 0.070 0.000 0.443 32 Y N 0.445 120.747 120.300 0.004 0.000 2.224 32 Y HA -0.441 4.110 4.550 0.002 0.000 0.289 32 Y C 0.846 176.757 175.900 0.018 0.000 1.146 32 Y CA 3.527 61.630 58.100 0.004 0.000 1.182 32 Y CB 0.216 38.670 38.460 -0.009 0.000 0.983 32 Y HN -0.193 8.225 8.280 0.230 0.000 0.524 33 A N -3.784 119.128 122.820 0.154 0.000 2.239 33 A HA -0.190 4.204 4.320 0.123 0.000 0.209 33 A C 0.175 177.773 177.584 0.022 0.000 1.171 33 A CA 1.480 53.577 52.037 0.101 0.000 0.768 33 A CB -1.082 17.992 19.000 0.124 0.000 0.790 33 A HN 0.203 8.296 8.150 0.205 0.181 0.478 34 A N -1.491 121.321 122.820 -0.015 0.000 1.924 34 A HA -0.102 4.215 4.320 -0.006 0.000 0.211 34 A C 2.355 179.894 177.584 -0.075 0.000 1.198 34 A CA 2.127 54.147 52.037 -0.027 0.000 0.657 34 A CB -0.179 18.811 19.000 -0.015 0.000 0.852 34 A HN -0.160 7.778 8.150 -0.018 0.202 0.454 35 E N 0.445 120.543 120.200 -0.170 0.000 2.058 35 E HA -0.364 3.903 4.350 -0.137 0.000 0.194 35 E C 2.515 178.990 176.600 -0.209 0.000 0.997 35 E CA 3.095 59.356 56.400 -0.232 0.000 0.801 35 E CB -0.069 29.378 29.700 -0.423 0.000 0.746 35 E HN -0.672 7.493 8.360 -0.188 0.082 0.450 36 V N -2.193 117.566 119.914 -0.259 0.000 2.759 36 V HA -0.299 3.733 4.120 -0.146 0.000 0.256 36 V C 1.390 177.469 176.094 -0.025 0.000 1.080 36 V CA 3.010 65.230 62.300 -0.133 0.000 1.101 36 V CB -0.839 30.944 31.823 -0.067 0.000 0.698 36 V HN -0.375 7.594 8.190 -0.369 0.000 0.477 37 V N -3.353 116.557 119.914 -0.007 0.000 3.306 37 V HA -0.159 3.968 4.120 0.012 0.000 0.264 37 V C 0.579 176.734 176.094 0.103 0.000 1.149 37 V CA 1.422 63.736 62.300 0.025 0.000 1.143 37 V CB -0.722 31.112 31.823 0.019 0.000 0.767 37 V HN -0.585 7.409 8.190 -0.037 0.173 0.476 38 K N -1.497 118.973 120.400 0.117 0.000 2.699 38 K HA 0.106 4.726 4.320 0.499 0.000 0.210 38 K C -1.191 175.550 176.600 0.234 0.000 1.076 38 K CA -0.480 55.946 56.287 0.231 0.000 1.109 38 K CB -0.133 32.406 32.500 0.064 0.000 0.862 38 K HN -0.435 7.639 8.250 0.028 0.193 0.470 39 A N -1.485 121.451 122.820 0.193 0.000 2.569 39 A HA 0.359 4.938 4.320 0.165 -0.160 0.284 39 A C -1.604 176.017 177.584 0.062 0.000 0.948 39 A CA -0.328 51.781 52.037 0.120 0.000 1.007 39 A CB 1.179 20.194 19.000 0.025 0.000 1.232 39 A HN -0.511 7.642 8.150 0.129 0.074 0.530 40 D N -3.256 117.104 120.400 -0.067 0.000 2.513 40 D HA 0.186 4.760 4.640 -0.109 0.000 0.222 40 D C -0.143 175.895 176.300 -0.437 0.000 1.210 40 D CA -0.579 53.253 54.000 -0.280 0.000 0.825 40 D CB 0.665 41.270 40.800 -0.324 0.000 1.037 40 D HN 0.013 8.348 8.370 -0.058 0.000 0.506 41 F N -0.832 119.125 119.950 0.012 0.000 2.500 41 F HA 0.041 4.588 4.527 0.033 0.000 0.285 41 F C 1.137 176.950 175.800 0.021 0.000 1.088 41 F CA 1.373 59.385 58.000 0.020 0.000 1.432 41 F CB 0.240 39.247 39.000 0.012 0.000 1.131 41 F HN -0.228 8.219 8.300 0.245 0.000 0.582 42 E N -0.147 120.176 120.200 0.205 0.000 2.150 42 E HA -0.257 4.166 4.350 0.121 0.000 0.193 42 E C -0.423 176.220 176.600 0.073 0.000 0.985 42 E CA 0.948 57.421 56.400 0.121 0.000 0.814 42 E CB -0.385 29.375 29.700 0.100 0.000 0.752 42 E HN 0.143 8.646 8.360 0.238 0.000 0.466 43 E N -0.916 119.315 120.200 0.051 0.000 2.321 43 E HA 0.195 4.562 4.350 0.028 0.000 0.278 43 E C -1.872 174.732 176.600 0.007 0.000 0.902 43 E CA -0.982 55.434 56.400 0.028 0.000 0.758 43 E CB 2.940 32.657 29.700 0.028 0.000 1.213 43 E HN -0.599 7.769 8.360 0.051 0.023 0.426 44 A N 2.629 125.447 122.820 -0.004 0.000 2.325 44 A HA 0.166 4.468 4.320 -0.030 0.000 0.260 44 A C 0.987 178.551 177.584 -0.035 0.000 1.133 44 A CA 0.283 52.307 52.037 -0.022 0.000 0.801 44 A CB 0.888 19.876 19.000 -0.020 0.000 1.092 44 A HN 0.027 8.178 8.150 0.002 0.000 0.504 45 G N -0.780 107.986 108.800 -0.056 0.000 2.687 45 G HA2 -0.333 3.540 3.960 -0.146 0.000 0.303 45 G HA3 -0.333 3.500 3.960 -0.212 0.000 0.303 45 G C -1.042 173.829 174.900 -0.048 0.000 1.209 45 G CA 1.387 46.403 45.100 -0.139 0.000 0.968 45 G HN 0.345 8.608 8.290 -0.045 0.000 0.549 46 H N 0.996 120.111 119.070 0.076 0.000 2.734 46 H HA 0.382 4.999 4.556 0.102 0.000 0.247 46 H C -1.499 173.853 175.328 0.040 0.000 1.415 46 H CA -1.187 54.923 56.048 0.102 0.000 1.514 46 H CB -0.879 29.016 29.762 0.221 0.000 1.841 46 H HN -0.160 8.008 8.280 -0.187 0.000 0.609 47 E N 2.378 122.663 120.200 0.141 0.000 2.625 47 E HA 0.028 4.451 4.350 0.123 0.000 0.185 47 E C 0.175 176.806 176.600 0.053 0.000 1.085 47 E CA 0.727 57.183 56.400 0.095 0.000 1.137 47 E CB 0.819 30.554 29.700 0.057 0.000 1.687 47 E HN -0.158 8.261 8.360 0.097 0.000 0.512 48 D N 0.192 120.615 120.400 0.038 0.000 2.309 48 D HA -0.167 4.486 4.640 0.021 0.000 0.212 48 D C 2.347 178.650 176.300 0.006 0.000 0.968 48 D CA 2.952 56.967 54.000 0.024 0.000 0.882 48 D CB -0.036 40.783 40.800 0.032 0.000 0.918 48 D HN -0.140 8.333 8.370 0.040 -0.079 0.503 49 V N -0.813 119.098 119.914 -0.005 0.000 2.261 49 V HA -0.485 3.603 4.120 -0.053 0.000 0.246 49 V C 1.411 177.445 176.094 -0.101 0.000 1.047 49 V CA 4.552 66.814 62.300 -0.063 0.000 1.015 49 V CB 0.083 31.850 31.823 -0.094 0.000 0.642 49 V HN -0.057 8.104 8.190 0.020 0.041 0.446 50 M N -1.386 118.160 119.600 -0.090 0.000 2.077 50 M HA -0.305 4.071 4.480 -0.173 0.000 0.261 50 M C 2.234 178.506 176.300 -0.047 0.000 1.070 50 M CA 1.506 56.744 55.300 -0.103 0.000 1.125 50 M CB -1.542 31.013 32.600 -0.076 0.000 1.339 50 M HN -0.498 7.680 8.290 -0.039 0.089 0.409 51 R N -1.942 118.547 120.500 -0.018 0.000 2.117 51 R HA -0.378 3.961 4.340 -0.002 0.000 0.243 51 R C 2.314 178.611 176.300 -0.004 0.000 1.143 51 R CA 3.305 59.402 56.100 -0.005 0.000 0.968 51 R CB -1.189 29.114 30.300 0.005 0.000 0.863 51 R HN -0.402 7.863 8.270 -0.009 0.000 0.444 52 K N 0.596 120.988 120.400 -0.012 0.000 1.985 52 K HA -0.238 4.082 4.320 0.000 0.000 0.210 52 K C 1.998 178.605 176.600 0.012 0.000 1.047 52 K CA 2.781 59.062 56.287 -0.009 0.000 0.932 52 K CB -0.158 32.325 32.500 -0.028 0.000 0.716 52 K HN -0.632 7.484 8.250 -0.022 0.121 0.439 53 V N -2.260 117.658 119.914 0.006 0.000 2.515 53 V HA -0.143 4.071 4.120 0.157 0.000 0.250 53 V C 2.726 178.851 176.094 0.051 0.000 1.058 53 V CA 2.932 65.273 62.300 0.069 0.000 1.064 53 V CB -0.243 31.612 31.823 0.053 0.000 0.675 53 V HN -0.143 8.026 8.190 -0.035 0.000 0.461 54 L N 0.039 121.273 121.223 0.019 0.000 2.044 54 L HA -0.167 4.184 4.340 0.018 0.000 0.205 54 L C 2.784 179.661 176.870 0.013 0.000 1.075 54 L CA 2.648 57.496 54.840 0.014 0.000 0.747 54 L CB -1.353 40.710 42.059 0.006 0.000 0.903 54 L HN 0.555 8.786 8.230 0.001 0.000 0.435 55 G N -1.537 107.271 108.800 0.014 0.000 2.418 55 G HA2 -0.390 3.575 3.960 0.008 0.000 0.217 55 G HA3 -0.390 3.579 3.960 0.014 0.000 0.217 55 G C 1.280 176.192 174.900 0.020 0.000 1.158 55 G CA 2.064 47.172 45.100 0.014 0.000 0.771 55 G HN 0.038 8.336 8.290 0.013 0.000 0.545 56 D N 0.928 121.353 120.400 0.042 0.000 2.144 56 D HA -0.147 4.526 4.640 0.055 0.000 0.199 56 D C 1.917 178.226 176.300 0.016 0.000 0.984 56 D CA 2.502 56.541 54.000 0.065 0.000 0.834 56 D CB -0.316 40.589 40.800 0.175 0.000 0.955 56 D HN -0.333 8.066 8.370 0.049 0.000 0.465 57 L N -2.590 118.629 121.223 -0.006 0.000 2.275 57 L HA -0.246 4.034 4.340 -0.100 0.000 0.215 57 L C 0.255 177.098 176.870 -0.045 0.000 1.119 57 L CA 1.864 56.669 54.840 -0.057 0.000 0.790 57 L CB 0.250 42.271 42.059 -0.063 0.000 0.919 57 L HN -0.262 7.790 8.230 0.015 0.187 0.443 58 D N -2.833 117.554 120.400 -0.021 0.000 3.012 58 D HA -0.331 4.303 4.640 -0.010 0.000 0.222 58 D C 0.245 176.534 176.300 -0.019 0.000 1.167 58 D CA 1.060 55.050 54.000 -0.018 0.000 0.854 58 D CB -0.981 39.805 40.800 -0.023 0.000 1.107 58 D HN -0.323 7.901 8.370 -0.009 0.141 0.421 59 G N -5.211 103.579 108.800 -0.017 0.000 2.157 59 G HA2 -0.462 3.495 3.960 -0.005 0.000 0.239 59 G HA3 -0.462 3.491 3.960 -0.011 0.000 0.239 59 G C -0.037 174.850 174.900 -0.021 0.000 0.982 59 G CA -0.107 44.985 45.100 -0.013 0.000 0.650 59 G HN 0.046 8.280 8.290 -0.017 0.047 0.527 60 K N -0.022 120.354 120.400 -0.040 0.000 2.209 60 K HA -0.208 4.083 4.320 -0.048 0.000 0.204 60 K C -0.592 175.982 176.600 -0.044 0.000 1.048 60 K CA 1.595 57.848 56.287 -0.057 0.000 0.940 60 K CB 0.423 32.863 32.500 -0.100 0.000 0.729 60 K HN 0.019 8.112 8.250 -0.048 0.128 0.451 61 R N -4.016 116.472 120.500 -0.021 0.000 2.771 61 R HA 0.397 4.753 4.340 0.026 0.000 0.274 61 R C -2.386 173.942 176.300 0.048 0.000 0.987 61 R CA -3.285 52.832 56.100 0.028 0.000 0.908 61 R CB 1.149 31.494 30.300 0.075 0.000 1.213 61 R HN -0.410 7.812 8.270 -0.019 0.037 0.468 62 P HA 0.066 4.506 4.420 0.034 0.000 0.269 62 P C 0.191 177.530 177.300 0.064 0.000 1.209 62 P CA -0.621 62.509 63.100 0.049 0.000 0.776 62 P CB 0.883 32.608 31.700 0.043 0.000 0.876 63 E N 3.617 123.842 120.200 0.043 0.000 2.118 63 E HA -0.434 3.946 4.350 0.050 0.000 0.195 63 E C 1.739 178.359 176.600 0.032 0.000 0.992 63 E CA 3.637 60.059 56.400 0.037 0.000 0.804 63 E CB -0.186 29.524 29.700 0.018 0.000 0.741 63 E HN 0.593 8.972 8.360 0.031 0.000 0.458 64 A N -2.058 120.778 122.820 0.025 0.000 1.940 64 A HA -0.212 4.109 4.320 0.001 0.000 0.219 64 A C 2.352 179.942 177.584 0.011 0.000 1.176 64 A CA 2.820 54.864 52.037 0.012 0.000 0.631 64 A CB -1.100 17.906 19.000 0.011 0.000 0.814 64 A HN 0.291 8.446 8.150 0.026 0.010 0.446 65 E N -0.703 119.522 120.200 0.041 0.000 2.028 65 E HA -0.282 4.063 4.350 -0.009 0.000 0.191 65 E C 2.233 178.840 176.600 0.012 0.000 0.988 65 E CA 2.721 59.148 56.400 0.044 0.000 0.799 65 E CB 0.001 29.782 29.700 0.136 0.000 0.755 65 E HN -0.692 7.704 8.360 0.060 0.000 0.447 66 V N -0.303 119.691 119.914 0.134 0.000 2.233 66 V HA -0.532 3.779 4.120 0.320 0.000 0.247 66 V C 1.991 178.103 176.094 0.030 0.000 1.050 66 V CA 4.599 67.014 62.300 0.193 0.000 1.010 66 V CB -0.196 31.766 31.823 0.232 0.000 0.637 66 V HN -0.401 7.882 8.190 0.154 0.000 0.444 67 R N -1.606 118.895 120.500 0.000 0.000 2.092 67 R HA -0.278 4.051 4.340 -0.019 0.000 0.231 67 R C 1.811 178.093 176.300 -0.031 0.000 1.119 67 R CA 3.172 59.252 56.100 -0.032 0.000 0.970 67 R CB -0.823 29.427 30.300 -0.083 0.000 0.864 67 R HN 0.424 8.700 8.270 0.011 0.000 0.440 68 A N 0.035 122.820 122.820 -0.060 0.000 1.902 68 A HA -0.262 4.021 4.320 -0.060 0.000 0.217 68 A C 2.005 179.510 177.584 -0.132 0.000 1.181 68 A CA 2.848 54.836 52.037 -0.082 0.000 0.623 68 A CB -0.964 17.986 19.000 -0.084 0.000 0.818 68 A HN -0.445 7.661 8.150 -0.053 0.012 0.443 69 K N -0.535 119.721 120.400 -0.239 0.000 2.020 69 K HA -0.375 3.699 4.320 -0.411 0.000 0.212 69 K C 1.942 178.451 176.600 -0.152 0.000 1.050 69 K CA 2.945 58.995 56.287 -0.395 0.000 0.929 69 K CB -0.236 31.686 32.500 -0.963 0.000 0.714 69 K HN -0.263 7.837 8.250 -0.250 0.000 0.443 70 Y N -0.002 120.191 120.300 -0.178 0.000 2.097 70 Y HA -0.454 4.062 4.550 -0.055 0.000 0.282 70 Y C 2.014 177.869 175.900 -0.075 0.000 1.152 70 Y CA 2.950 60.999 58.100 -0.085 0.000 1.136 70 Y CB -0.041 38.386 38.460 -0.055 0.000 0.975 70 Y HN -0.523 7.795 8.280 0.063 0.000 0.498 71 E N -2.830 117.360 120.200 -0.016 0.000 2.058 71 E HA -0.438 3.837 4.350 -0.125 0.000 0.194 71 E C 3.149 179.687 176.600 -0.104 0.000 0.997 71 E CA 3.106 59.457 56.400 -0.081 0.000 0.801 71 E CB -0.228 29.453 29.700 -0.031 0.000 0.746 71 E HN -0.117 8.283 8.360 0.067 0.000 0.450 72 G N -1.610 107.132 108.800 -0.097 0.000 2.443 72 G HA2 -0.191 3.722 3.960 -0.079 0.000 0.219 72 G HA3 -0.191 3.706 3.960 -0.104 0.000 0.219 72 G C 1.033 175.872 174.900 -0.103 0.000 1.131 72 G CA 1.490 46.532 45.100 -0.096 0.000 0.775 72 G HN 0.316 8.550 8.290 -0.093 0.000 0.547 73 L N 1.493 122.643 121.223 -0.121 0.000 2.376 73 L HA -0.058 4.230 4.340 -0.086 0.000 0.219 73 L C 0.828 177.631 176.870 -0.112 0.000 1.133 73 L CA 0.967 55.743 54.840 -0.106 0.000 0.816 73 L CB -0.052 41.956 42.059 -0.086 0.000 0.933 73 L HN -0.569 7.444 8.230 -0.130 0.139 0.449 74 M N 0.158 119.673 119.600 -0.141 0.000 2.149 74 M HA -0.501 3.902 4.480 -0.129 0.000 0.261 74 M C 1.187 177.443 176.300 -0.073 0.000 1.064 74 M CA 4.099 59.327 55.300 -0.120 0.000 1.102 74 M CB -0.355 32.170 32.600 -0.126 0.000 1.369 74 M HN -0.665 7.489 8.290 -0.162 0.039 0.408 75 A N -0.974 121.808 122.820 -0.064 0.000 1.858 75 A HA -0.278 4.019 4.320 -0.039 0.000 0.216 75 A C 2.030 179.591 177.584 -0.038 0.000 1.190 75 A CA 3.094 55.103 52.037 -0.045 0.000 0.617 75 A CB -0.969 18.005 19.000 -0.043 0.000 0.827 75 A HN -0.547 7.552 8.150 -0.073 0.008 0.443 76 V N -1.291 118.598 119.914 -0.042 0.000 2.287 76 V HA -0.525 3.580 4.120 -0.024 0.000 0.248 76 V C 2.041 178.121 176.094 -0.022 0.000 1.053 76 V CA 3.167 65.449 62.300 -0.030 0.000 1.027 76 V CB -1.106 30.698 31.823 -0.032 0.000 0.646 76 V HN -0.735 7.423 8.190 -0.053 0.000 0.447 77 A N -0.461 122.341 122.820 -0.030 0.000 1.892 77 A HA -0.408 3.906 4.320 -0.010 0.000 0.218 77 A C 1.935 179.510 177.584 -0.014 0.000 1.188 77 A CA 3.429 55.453 52.037 -0.022 0.000 0.631 77 A CB -0.796 18.181 19.000 -0.039 0.000 0.822 77 A HN 0.615 8.627 8.150 -0.044 0.111 0.447 78 K N -4.171 116.217 120.400 -0.019 0.000 2.296 78 K HA -0.281 4.036 4.320 -0.006 0.000 0.200 78 K C 1.873 178.468 176.600 -0.008 0.000 1.048 78 K CA 2.355 58.635 56.287 -0.012 0.000 0.966 78 K CB -0.073 32.417 32.500 -0.016 0.000 0.754 78 K HN -0.539 7.687 8.250 -0.029 0.007 0.466 79 A N 0.518 123.332 122.820 -0.010 0.000 1.851 79 A HA -0.299 4.018 4.320 -0.006 0.000 0.216 79 A C 2.102 179.685 177.584 -0.002 0.000 1.195 79 A CA 2.941 54.974 52.037 -0.007 0.000 0.622 79 A CB -0.942 18.053 19.000 -0.008 0.000 0.831 79 A HN -0.426 7.566 8.150 -0.015 0.149 0.444 80 Q N -1.409 118.391 119.800 -0.000 0.000 2.112 80 Q HA -0.354 3.989 4.340 0.006 0.000 0.206 80 Q C 2.830 178.834 176.000 0.007 0.000 0.987 80 Q CA 3.036 58.842 55.803 0.005 0.000 0.858 80 Q CB -0.066 28.677 28.738 0.008 0.000 0.905 80 Q HN -0.214 8.054 8.270 -0.003 0.000 0.420 81 L N -4.260 116.967 121.223 0.006 0.000 2.376 81 L HA -0.126 4.410 4.340 0.012 -0.189 0.219 81 L C 1.021 177.896 176.870 0.008 0.000 1.133 81 L CA 1.858 56.704 54.840 0.009 0.000 0.816 81 L CB 0.086 42.151 42.059 0.010 0.000 0.933 81 L HN -0.728 7.488 8.230 0.003 0.016 0.449 82 M N -4.277 115.326 119.600 0.005 0.000 2.516 82 M HA 0.011 4.495 4.480 0.006 0.000 0.259 82 M C 1.141 177.444 176.300 0.004 0.000 1.146 82 M CA 0.778 56.080 55.300 0.004 0.000 1.122 82 M CB 0.404 33.005 32.600 0.002 0.000 1.341 82 M HN -0.526 7.634 8.290 0.003 0.132 0.478 83 D N 0.229 120.632 120.400 0.004 0.000 2.305 83 D HA -0.038 4.605 4.640 0.004 0.000 0.206 83 D C 1.601 177.905 176.300 0.007 0.000 0.974 83 D CA 1.377 55.380 54.000 0.005 0.000 0.871 83 D CB 0.519 41.322 40.800 0.004 0.000 0.947 83 D HN -0.221 8.058 8.370 0.004 0.094 0.516 84 E N -1.792 118.413 120.200 0.008 0.000 2.427 84 E HA -0.227 4.129 4.350 0.010 0.000 0.196 84 E C 0.152 176.758 176.600 0.009 0.000 1.028 84 E CA 0.668 57.074 56.400 0.010 0.000 0.864 84 E CB 0.064 29.771 29.700 0.012 0.000 0.813 84 E HN -0.051 8.221 8.360 0.008 0.094 0.514 85 L N 0.000 121.228 121.223 0.008 0.000 2.949 85 L HA 0.000 4.346 4.340 0.009 0.000 0.249 85 L CA 0.000 54.845 54.840 0.008 0.000 0.813 85 L CB 0.000 42.063 42.059 0.007 0.000 0.961 85 L HN 0.000 8.142 8.230 0.008 0.093 0.502