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 1x5u_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPIS ERNQDATVYV GGLDEKVSEP LLWELFLQAG PVVNTHMPKD DATA SEQUENCE RVTGQHQGYG FVEFLSEEDA DYAIKIMDMI KLYGKPIRVN KASAHNKNLS DATA SEQUENCE GPSSG 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 3.941 3.960 -0.032 0.000 0.244 1 G C 0.000 174.885 174.900 -0.024 0.000 0.946 1 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 2 S N 4.134 119.824 115.700 -0.017 0.000 2.946 2 S HA 0.001 4.466 4.470 -0.009 0.000 0.349 2 S C -0.662 173.932 174.600 -0.009 0.000 1.189 2 S CA 1.268 59.461 58.200 -0.011 0.000 1.285 2 S CB -0.144 63.051 63.200 -0.009 0.000 1.010 2 S HN -0.026 8.274 8.310 -0.017 0.000 0.538 3 S N 3.886 119.582 115.700 -0.006 0.000 2.643 3 S HA 0.080 4.548 4.470 -0.003 0.000 0.270 3 S C -0.800 173.802 174.600 0.005 0.000 1.166 3 S CA -0.124 58.074 58.200 -0.003 0.000 0.815 3 S CB 2.029 65.224 63.200 -0.008 0.000 1.139 3 S HN -0.282 8.025 8.310 -0.005 0.000 0.472 4 G N 0.688 109.492 108.800 0.007 0.000 2.441 4 G HA2 -0.001 3.969 3.960 0.018 0.000 0.233 4 G HA3 -0.001 3.970 3.960 0.019 0.000 0.233 4 G C -1.204 173.703 174.900 0.011 0.000 1.703 4 G CA -0.364 44.745 45.100 0.014 0.000 1.020 4 G HN 0.302 8.595 8.290 0.004 0.000 0.600 5 S N 0.221 115.926 115.700 0.008 0.000 2.527 5 S HA 0.221 4.695 4.470 0.006 0.000 0.225 5 S C 0.536 175.139 174.600 0.005 0.000 1.046 5 S CA 0.544 58.747 58.200 0.005 0.000 0.929 5 S CB 0.494 63.695 63.200 0.002 0.000 0.851 5 S HN -0.046 8.268 8.310 0.007 0.000 0.565 6 S N 2.962 118.665 115.700 0.004 0.000 2.669 6 S HA 0.243 4.714 4.470 0.001 0.000 0.315 6 S C -1.156 173.446 174.600 0.005 0.000 1.106 6 S CA -0.015 58.187 58.200 0.002 0.000 1.107 6 S CB 0.345 63.545 63.200 0.000 0.000 0.990 6 S HN -0.239 8.074 8.310 0.004 0.000 0.471 7 G N 4.417 113.219 108.800 0.004 0.000 2.742 7 G HA2 0.235 4.199 3.960 0.006 0.000 0.296 7 G HA3 0.235 4.203 3.960 0.014 0.000 0.296 7 G C -2.919 171.977 174.900 -0.006 0.000 1.436 7 G CA -0.030 45.073 45.100 0.006 0.000 0.928 7 G HN -0.127 8.163 8.290 0.001 0.000 0.520 8 P HA 0.348 4.748 4.420 -0.032 0.000 0.275 8 P C -0.317 176.954 177.300 -0.048 0.000 1.270 8 P CA -0.707 62.376 63.100 -0.028 0.000 0.791 8 P CB 1.797 33.483 31.700 -0.024 0.000 1.089 9 I N -6.191 114.332 120.570 -0.079 0.000 4.032 9 I HA 0.156 4.249 4.170 -0.128 0.000 0.313 9 I C -0.711 175.324 176.117 -0.137 0.000 1.272 9 I CA -0.161 61.060 61.300 -0.132 0.000 1.307 9 I CB 0.565 38.453 38.000 -0.186 0.000 1.155 9 I HN -0.487 7.680 8.210 -0.072 0.000 0.431 10 S N 0.258 115.898 115.700 -0.100 0.000 3.350 10 S HA -0.272 4.155 4.470 -0.072 0.000 0.386 10 S C -0.153 174.378 174.600 -0.114 0.000 0.994 10 S CA 0.501 58.649 58.200 -0.088 0.000 1.164 10 S CB -0.297 62.863 63.200 -0.067 0.000 0.898 10 S HN -0.265 7.996 8.310 -0.082 0.000 0.468 11 E N -1.712 118.395 120.200 -0.154 0.000 2.320 11 E HA -0.065 4.187 4.350 -0.164 0.000 0.234 11 E C 0.399 176.917 176.600 -0.137 0.000 1.290 11 E CA -0.412 55.877 56.400 -0.185 0.000 1.545 11 E CB -0.313 29.198 29.700 -0.315 0.000 1.379 11 E HN -0.013 8.219 8.360 -0.161 0.031 0.437 12 R N -1.225 119.220 120.500 -0.091 0.000 2.075 12 R HA -0.037 4.261 4.340 -0.070 0.000 0.220 12 R C 0.375 176.649 176.300 -0.042 0.000 1.118 12 R CA 0.480 56.542 56.100 -0.063 0.000 0.986 12 R CB 0.215 30.487 30.300 -0.046 0.000 0.884 12 R HN 0.296 8.417 8.270 -0.085 0.098 0.439 13 N N 1.166 119.847 118.700 -0.031 0.000 2.498 13 N HA -0.058 4.682 4.740 0.001 0.000 0.277 13 N C 0.519 176.033 175.510 0.006 0.000 1.208 13 N CA -0.670 52.377 53.050 -0.005 0.000 1.029 13 N CB -1.550 36.941 38.487 0.007 0.000 1.403 13 N HN -0.016 8.340 8.380 -0.039 0.000 0.500 14 Q N 1.913 121.719 119.800 0.010 0.000 2.046 14 Q HA -0.316 4.032 4.340 0.012 0.000 0.200 14 Q C 1.128 177.177 176.000 0.083 0.000 0.975 14 Q CA 2.897 58.720 55.803 0.032 0.000 0.836 14 Q CB -0.496 28.260 28.738 0.031 0.000 0.896 14 Q HN -0.206 8.067 8.270 0.003 0.000 0.428 15 D N 0.103 120.548 120.400 0.075 0.000 2.103 15 D HA -0.318 4.384 4.640 0.105 0.000 0.190 15 D C 1.665 178.030 176.300 0.107 0.000 0.997 15 D CA 2.738 56.791 54.000 0.089 0.000 0.833 15 D CB -1.784 39.054 40.800 0.063 0.000 0.961 15 D HN 0.380 8.783 8.370 0.055 0.000 0.447 16 A N 0.664 123.543 122.820 0.097 0.000 2.076 16 A HA -0.159 4.236 4.320 0.126 0.000 0.220 16 A C -0.100 177.607 177.584 0.205 0.000 1.160 16 A CA 1.616 53.733 52.037 0.133 0.000 0.653 16 A CB -0.389 18.675 19.000 0.107 0.000 0.801 16 A HN 0.216 8.410 8.150 0.073 0.000 0.455 17 T N 0.310 114.962 114.554 0.163 0.000 2.922 17 T HA 0.326 5.017 4.350 0.189 -0.228 0.285 17 T C -0.996 173.864 174.700 0.266 0.000 1.005 17 T CA 0.418 62.630 62.100 0.186 0.000 1.061 17 T CB 1.810 70.744 68.868 0.110 0.000 1.007 17 T HN -0.556 7.571 8.240 0.122 0.186 0.502 18 V N -0.842 119.251 119.914 0.297 0.000 2.667 18 V HA 0.351 4.671 4.120 0.333 0.000 0.308 18 V C -2.292 173.998 176.094 0.327 0.000 1.048 18 V CA -2.373 60.125 62.300 0.330 0.000 0.928 18 V CB 2.964 35.020 31.823 0.389 0.000 1.004 18 V HN -0.020 8.202 8.190 0.232 0.107 0.444 19 Y N 7.062 127.484 120.300 0.203 0.000 2.518 19 Y HA 0.229 4.651 4.550 -0.214 0.000 0.344 19 Y C -1.397 174.441 175.900 -0.104 0.000 0.982 19 Y CA -2.080 56.032 58.100 0.020 0.000 1.234 19 Y CB 0.368 38.975 38.460 0.246 0.000 1.114 19 Y HN 0.535 9.081 8.280 0.443 0.000 0.515 20 V N 9.913 129.638 119.914 -0.316 0.000 2.432 20 V HA 0.731 5.152 4.120 0.119 -0.230 0.275 20 V C -0.282 175.776 176.094 -0.061 0.000 1.043 20 V CA -2.199 60.048 62.300 -0.089 0.000 0.925 20 V CB 0.156 31.901 31.823 -0.130 0.000 0.985 20 V HN 0.049 7.638 8.190 -0.852 0.090 0.466 21 G N 5.128 114.021 108.800 0.155 0.000 2.643 21 G HA2 0.386 4.481 3.960 0.224 0.000 0.305 21 G HA3 0.386 4.524 3.960 0.296 0.000 0.305 21 G C -1.758 173.232 174.900 0.150 0.000 1.387 21 G CA -0.860 44.367 45.100 0.212 0.000 0.982 21 G HN 0.576 8.969 8.290 0.171 0.000 0.501 22 G N 2.560 111.450 108.800 0.150 0.000 2.600 22 G HA2 -0.366 3.671 3.960 0.127 0.000 0.251 22 G HA3 -0.366 3.657 3.960 0.105 0.000 0.251 22 G C -1.049 173.916 174.900 0.108 0.000 1.142 22 G CA -0.269 44.904 45.100 0.121 0.000 0.994 22 G HN 0.172 8.573 8.290 0.185 0.000 0.511 23 L N -0.580 120.711 121.223 0.114 0.000 2.295 23 L HA 0.223 4.620 4.340 0.095 0.000 0.285 23 L C -0.645 176.312 176.870 0.144 0.000 1.035 23 L CA -1.473 53.423 54.840 0.094 0.000 0.806 23 L CB 1.198 43.258 42.059 0.003 0.000 1.214 23 L HN -0.039 8.144 8.230 0.133 0.127 0.426 24 D N 2.436 122.929 120.400 0.155 0.000 2.360 24 D HA -0.089 4.647 4.640 0.160 0.000 0.242 24 D C 0.579 176.964 176.300 0.141 0.000 1.184 24 D CA -0.084 54.016 54.000 0.166 0.000 0.930 24 D CB 2.337 43.257 40.800 0.199 0.000 1.161 24 D HN 0.183 8.656 8.370 0.171 0.000 0.447 25 E N 2.097 122.385 120.200 0.147 0.000 2.097 25 E HA -0.378 4.255 4.350 0.472 0.000 0.196 25 E C 0.975 177.578 176.600 0.005 0.000 1.000 25 E CA 2.662 59.168 56.400 0.177 0.000 0.804 25 E CB -0.410 29.341 29.700 0.085 0.000 0.740 25 E HN 0.451 8.881 8.360 0.117 0.000 0.454 26 K N -1.999 118.311 120.400 -0.150 0.000 2.044 26 K HA -0.288 3.861 4.320 -0.284 0.000 0.210 26 K C 0.679 177.148 176.600 -0.218 0.000 1.049 26 K CA 1.676 57.742 56.287 -0.370 0.000 0.927 26 K CB 0.062 31.909 32.500 -1.089 0.000 0.713 26 K HN -0.900 7.457 8.250 -0.134 -0.188 0.443 27 V N 0.296 120.177 119.914 -0.055 0.000 2.832 27 V HA -0.321 3.928 4.120 0.214 0.000 0.299 27 V C -0.829 175.175 176.094 -0.150 0.000 1.201 27 V CA 1.576 63.881 62.300 0.009 0.000 1.325 27 V CB 0.414 32.204 31.823 -0.054 0.000 0.871 27 V HN -0.590 7.526 8.190 0.013 0.081 0.509 28 S N 4.196 119.859 115.700 -0.061 0.000 2.661 28 S HA 0.295 4.687 4.470 -0.131 0.000 0.285 28 S C 0.201 174.779 174.600 -0.036 0.000 1.138 28 S CA -1.430 56.729 58.200 -0.070 0.000 0.855 28 S CB 3.137 66.325 63.200 -0.020 0.000 1.136 28 S HN -0.263 8.061 8.310 0.022 0.000 0.484 29 E N 2.002 122.188 120.200 -0.022 0.000 2.017 29 E HA -0.192 4.143 4.350 -0.026 0.000 0.193 29 E C 0.135 176.785 176.600 0.084 0.000 0.997 29 E CA 5.172 61.579 56.400 0.012 0.000 0.804 29 E CB -1.172 28.547 29.700 0.032 0.000 0.757 29 E HN 0.376 8.721 8.360 -0.025 0.000 0.448 30 P HA -0.039 4.503 4.420 0.203 0.000 0.239 30 P C -0.363 177.008 177.300 0.118 0.000 1.184 30 P CA 1.054 64.224 63.100 0.116 0.000 0.760 30 P CB -0.475 31.246 31.700 0.035 0.000 0.884 31 L N -0.273 121.016 121.223 0.109 0.000 2.200 31 L HA -0.052 4.360 4.340 0.119 0.000 0.200 31 L C 0.796 177.773 176.870 0.179 0.000 1.072 31 L CA 2.482 57.399 54.840 0.128 0.000 0.787 31 L CB 0.332 42.463 42.059 0.120 0.000 0.957 31 L HN -0.757 7.287 8.230 0.082 0.236 0.459 32 L N -1.929 119.385 121.223 0.152 0.000 2.042 32 L HA -0.454 4.104 4.340 0.364 0.000 0.210 32 L C 1.961 178.977 176.870 0.243 0.000 1.076 32 L CA 3.189 58.140 54.840 0.185 0.000 0.749 32 L CB -0.926 41.064 42.059 -0.116 0.000 0.893 32 L HN -0.733 7.552 8.230 0.092 0.000 0.432 33 W N -1.337 119.942 121.300 -0.035 0.000 2.274 33 W HA -0.553 4.023 4.660 -0.141 0.000 0.333 33 W C 1.733 178.283 176.519 0.051 0.000 1.290 33 W CA 3.493 60.808 57.345 -0.049 0.000 1.208 33 W CB -0.499 28.926 29.460 -0.058 0.000 1.155 33 W HN -0.677 7.649 8.180 0.255 0.007 0.462 34 E N -1.508 118.929 120.200 0.396 0.000 2.085 34 E HA -0.426 4.077 4.350 0.255 0.000 0.194 34 E C 2.601 179.343 176.600 0.237 0.000 0.994 34 E CA 2.809 59.356 56.400 0.244 0.000 0.801 34 E CB -0.371 29.398 29.700 0.115 0.000 0.743 34 E HN -0.397 8.168 8.360 0.340 0.000 0.453 35 L N -1.342 120.030 121.223 0.249 0.000 2.187 35 L HA -0.283 4.130 4.340 0.121 0.000 0.213 35 L C 1.060 178.057 176.870 0.211 0.000 1.100 35 L CA 2.790 57.752 54.840 0.204 0.000 0.765 35 L CB -0.156 42.032 42.059 0.215 0.000 0.904 35 L HN -0.251 8.132 8.230 0.256 0.000 0.437 36 F N -4.186 115.838 119.950 0.124 0.000 2.530 36 F HA -0.041 4.615 4.527 0.216 0.000 0.292 36 F C 1.727 177.671 175.800 0.240 0.000 1.109 36 F CA 1.870 59.979 58.000 0.181 0.000 1.450 36 F CB 0.816 39.862 39.000 0.077 0.000 1.114 36 F HN -0.188 8.196 8.300 0.535 0.237 0.560 37 L N -0.430 121.008 121.223 0.359 0.000 2.171 37 L HA -0.466 4.291 4.340 0.317 -0.227 0.216 37 L C 1.429 178.439 176.870 0.234 0.000 1.084 37 L CA 2.876 57.895 54.840 0.298 0.000 0.771 37 L CB -0.659 41.551 42.059 0.252 0.000 0.890 37 L HN 0.220 8.467 8.230 0.369 0.204 0.437 38 Q N -4.368 115.539 119.800 0.179 0.000 2.061 38 Q HA -0.302 4.087 4.340 0.083 0.000 0.204 38 Q C 2.201 178.257 176.000 0.093 0.000 0.984 38 Q CA 2.077 57.944 55.803 0.107 0.000 0.846 38 Q CB -0.293 28.488 28.738 0.072 0.000 0.902 38 Q HN -0.547 7.801 8.270 0.180 0.030 0.421 39 A N -0.622 122.296 122.820 0.164 0.000 1.898 39 A HA -0.155 4.213 4.320 0.079 0.000 0.216 39 A C -0.385 177.186 177.584 -0.022 0.000 1.181 39 A CA 1.522 53.623 52.037 0.106 0.000 0.620 39 A CB 0.778 19.877 19.000 0.165 0.000 0.819 39 A HN 0.134 8.315 8.150 0.218 0.100 0.442 40 G N -5.200 103.798 108.800 0.330 0.000 2.550 40 G HA2 0.203 4.220 3.960 0.096 0.000 0.293 40 G HA3 0.203 4.297 3.960 0.225 0.000 0.293 40 G C -3.302 171.892 174.900 0.490 0.000 1.402 40 G CA -0.456 44.837 45.100 0.322 0.000 0.784 40 G HN -0.723 7.925 8.290 0.596 0.000 0.482 41 P HA 0.026 4.579 4.420 0.221 0.000 0.252 41 P C -0.994 176.389 177.300 0.139 0.000 1.694 41 P CA -0.411 62.828 63.100 0.232 0.000 1.163 41 P CB -0.955 30.845 31.700 0.167 0.000 1.934 42 V N 4.997 124.878 119.914 -0.056 0.000 2.539 42 V HA -0.492 3.009 4.120 -1.032 0.000 0.300 42 V C 0.686 176.448 176.094 -0.553 0.000 1.019 42 V CA 1.388 63.300 62.300 -0.647 0.000 1.160 42 V CB -0.586 30.705 31.823 -0.887 0.000 0.901 42 V HN -0.099 8.122 8.190 0.097 0.027 0.481 43 V N 9.486 129.053 119.914 -0.579 0.000 2.273 43 V HA -0.207 3.852 4.120 -0.101 0.000 0.242 43 V C -0.019 175.576 176.094 -0.832 0.000 1.035 43 V CA 1.821 63.888 62.300 -0.388 0.000 1.013 43 V CB 0.131 31.825 31.823 -0.216 0.000 0.652 43 V HN 0.842 8.578 8.190 -0.588 0.101 0.452 44 N N -5.309 112.756 118.700 -1.057 0.000 2.710 44 N HA 0.134 3.658 4.740 -2.027 0.000 0.257 44 N C -2.609 172.438 175.510 -0.772 0.000 1.327 44 N CA -0.251 52.150 53.050 -1.082 0.000 0.861 44 N CB 2.355 40.619 38.487 -0.371 0.000 1.532 44 N HN -0.543 7.333 8.380 -0.839 0.000 0.499 45 T N -1.900 112.378 114.554 -0.460 0.000 2.859 45 T HA 0.488 4.756 4.350 -0.337 -0.120 0.281 45 T C -1.427 173.255 174.700 -0.030 0.000 1.005 45 T CA -1.402 60.555 62.100 -0.238 0.000 1.025 45 T CB 1.922 70.724 68.868 -0.109 0.000 0.977 45 T HN 0.061 8.126 8.240 -0.291 0.000 0.458 46 H N 6.439 125.448 119.070 -0.102 0.000 2.609 46 H HA 0.289 4.818 4.556 -0.044 0.000 0.344 46 H C -2.298 173.056 175.328 0.043 0.000 1.040 46 H CA -0.805 55.226 56.048 -0.028 0.000 1.216 46 H CB 2.755 32.487 29.762 -0.051 0.000 1.529 46 H HN 0.540 8.820 8.280 -0.000 0.000 0.519 47 M N 6.048 125.479 119.600 -0.282 0.000 2.122 47 M HA 0.365 4.560 4.480 -0.474 0.000 0.269 47 M C -2.719 173.402 176.300 -0.299 0.000 0.954 47 M CA -3.375 51.711 55.300 -0.357 0.000 0.998 47 M CB 2.783 35.272 32.600 -0.185 0.000 1.755 47 M HN 0.263 8.558 8.290 0.010 0.000 0.459 48 P HA 0.065 4.473 4.420 -0.020 0.000 0.271 48 P C -1.625 175.578 177.300 -0.162 0.000 1.226 48 P CA -0.521 62.472 63.100 -0.179 0.000 0.765 48 P CB 0.892 32.512 31.700 -0.134 0.000 0.835 49 K N 2.643 123.007 120.400 -0.061 0.000 2.172 49 K HA 0.087 4.400 4.320 -0.076 -0.038 0.276 49 K C -0.301 176.276 176.600 -0.037 0.000 1.013 49 K CA -1.468 54.788 56.287 -0.051 0.000 0.913 49 K CB 1.153 33.642 32.500 -0.019 0.000 1.055 49 K HN 0.044 8.283 8.250 -0.018 0.000 0.461 50 D N 2.848 123.217 120.400 -0.052 0.000 2.335 50 D HA -0.195 4.444 4.640 -0.001 0.000 0.236 50 D C 1.128 177.422 176.300 -0.010 0.000 1.297 50 D CA 0.901 54.886 54.000 -0.024 0.000 0.906 50 D CB 1.631 42.408 40.800 -0.039 0.000 1.164 50 D HN 0.031 8.233 8.370 -0.084 0.118 0.469 51 R N 0.272 120.772 120.500 0.001 0.000 2.221 51 R HA -0.023 4.318 4.340 0.002 0.000 0.195 51 R C 0.330 176.629 176.300 -0.002 0.000 0.956 51 R CA 1.754 57.856 56.100 0.003 0.000 1.064 51 R CB -0.080 30.227 30.300 0.012 0.000 1.049 51 R HN 0.115 8.388 8.270 0.006 0.000 0.534 52 V N -2.399 117.513 119.914 -0.004 0.000 2.535 52 V HA 0.010 4.128 4.120 -0.003 0.000 0.246 52 V C 0.469 176.555 176.094 -0.014 0.000 1.045 52 V CA 2.665 64.962 62.300 -0.006 0.000 1.058 52 V CB 0.017 31.838 31.823 -0.003 0.000 0.689 52 V HN -0.022 8.167 8.190 -0.002 0.000 0.461 53 T N -0.604 113.935 114.554 -0.024 0.000 3.033 53 T HA 0.054 4.386 4.350 -0.029 0.000 0.248 53 T C 1.037 175.715 174.700 -0.038 0.000 1.040 53 T CA -0.061 62.018 62.100 -0.036 0.000 1.133 53 T CB 1.078 69.911 68.868 -0.058 0.000 0.895 53 T HN -0.496 7.883 8.240 -0.025 -0.154 0.465 54 G N 1.881 110.659 108.800 -0.037 0.000 2.137 54 G HA2 -0.267 3.880 3.960 -0.022 0.000 0.237 54 G HA3 -0.267 3.681 3.960 -0.021 0.000 0.237 54 G C -1.695 173.181 174.900 -0.040 0.000 1.002 54 G CA 0.036 45.119 45.100 -0.029 0.000 0.702 54 G HN -0.024 8.162 8.290 -0.036 0.083 0.515 55 Q N -1.995 117.758 119.800 -0.079 0.000 2.423 55 Q HA 0.329 4.648 4.340 -0.035 0.000 0.278 55 Q C -0.465 175.417 176.000 -0.197 0.000 1.097 55 Q CA -2.341 53.394 55.803 -0.114 0.000 0.809 55 Q CB 3.039 31.673 28.738 -0.174 0.000 1.391 55 Q HN -0.860 7.326 8.270 -0.091 0.029 0.428 56 H N 0.202 119.215 119.070 -0.096 0.000 3.181 56 H HA -0.287 4.352 4.556 -0.210 -0.208 0.316 56 H C 0.157 175.383 175.328 -0.170 0.000 0.995 56 H CA 0.757 56.706 56.048 -0.166 0.000 1.332 56 H CB -0.365 29.302 29.762 -0.159 0.000 1.245 56 H HN 0.440 8.794 8.280 0.123 0.000 0.592 57 Q N 3.653 123.297 119.800 -0.259 0.000 2.291 57 Q HA -0.103 4.159 4.340 -0.130 0.000 0.211 57 Q C 0.189 176.168 176.000 -0.035 0.000 0.925 57 Q CA -0.058 55.632 55.803 -0.188 0.000 0.949 57 Q CB 0.012 28.654 28.738 -0.160 0.000 1.015 57 Q HN -0.232 7.815 8.270 -0.372 0.000 0.477 58 G N -2.124 106.727 108.800 0.086 0.000 2.396 58 G HA2 -0.403 3.941 3.960 0.401 0.000 0.242 58 G HA3 -0.403 3.665 3.960 0.180 0.000 0.242 58 G C -1.838 173.136 174.900 0.124 0.000 1.069 58 G CA 0.934 46.167 45.100 0.222 0.000 0.633 58 G HN -0.366 7.903 8.290 0.181 0.129 0.517 59 Y N -0.034 120.261 120.300 -0.009 0.000 2.342 59 Y HA 0.591 5.117 4.550 -0.172 -0.079 0.334 59 Y C -2.083 173.591 175.900 -0.376 0.000 1.067 59 Y CA -2.906 55.076 58.100 -0.197 0.000 1.128 59 Y CB 0.889 39.227 38.460 -0.203 0.000 1.200 59 Y HN -0.528 7.531 8.280 -0.155 0.129 0.464 60 G N 0.633 109.118 108.800 -0.525 0.000 3.243 60 G HA2 0.715 4.416 3.960 -0.505 0.000 0.248 60 G HA3 0.715 4.440 3.960 -0.392 0.000 0.248 60 G C -2.681 171.577 174.900 -1.069 0.000 1.267 60 G CA -1.579 43.162 45.100 -0.599 0.000 0.906 60 G HN 0.323 8.235 8.290 -0.430 0.120 0.592 61 F N -5.162 114.617 119.950 -0.286 0.000 2.678 61 F HA 0.655 5.279 4.527 -0.188 -0.210 0.308 61 F C -1.500 174.113 175.800 -0.313 0.000 1.118 61 F CA -0.489 57.376 58.000 -0.225 0.000 0.959 61 F CB 5.129 44.063 39.000 -0.108 0.000 1.305 61 F HN -0.012 8.178 8.300 -0.184 0.000 0.443 62 V N 0.873 120.685 119.914 -0.170 0.000 2.419 62 V HA 0.248 4.066 4.120 -0.503 0.000 0.287 62 V C -1.327 174.589 176.094 -0.296 0.000 1.017 62 V CA -0.685 61.337 62.300 -0.462 0.000 0.844 62 V CB 2.123 33.353 31.823 -0.989 0.000 1.011 62 V HN 0.204 8.387 8.190 -0.010 0.000 0.429 63 E N 8.037 128.043 120.200 -0.323 0.000 2.070 63 E HA 0.059 4.386 4.350 -0.038 0.000 0.282 63 E C -1.455 174.969 176.600 -0.293 0.000 1.104 63 E CA -1.223 55.056 56.400 -0.200 0.000 0.876 63 E CB 0.793 30.381 29.700 -0.186 0.000 1.055 63 E HN 0.139 8.273 8.360 -0.377 0.000 0.401 64 F N 5.252 125.149 119.950 -0.088 0.000 2.370 64 F HA -0.071 4.399 4.527 -0.095 0.000 0.319 64 F C 0.368 176.143 175.800 -0.041 0.000 1.129 64 F CA 0.779 58.745 58.000 -0.057 0.000 1.109 64 F CB 1.208 40.216 39.000 0.013 0.000 1.262 64 F HN 0.223 8.573 8.300 0.259 0.106 0.534 65 L N 0.569 121.911 121.223 0.199 0.000 2.072 65 L HA -0.096 4.282 4.340 0.062 0.000 0.205 65 L C -0.557 176.377 176.870 0.107 0.000 1.079 65 L CA 2.140 57.047 54.840 0.111 0.000 0.752 65 L CB 0.812 42.934 42.059 0.104 0.000 0.906 65 L HN 0.151 8.549 8.230 0.281 0.000 0.436 66 S N -3.443 112.334 115.700 0.127 0.000 2.513 66 S HA 0.231 4.739 4.470 0.063 0.000 0.299 66 S C -0.595 174.043 174.600 0.063 0.000 1.087 66 S CA -1.085 57.159 58.200 0.074 0.000 1.012 66 S CB 2.082 65.310 63.200 0.046 0.000 1.044 66 S HN -0.388 8.286 8.310 0.179 -0.256 0.485 67 E N 5.278 125.506 120.200 0.048 0.000 2.065 67 E HA -0.462 3.922 4.350 0.058 0.000 0.201 67 E C 1.469 178.068 176.600 -0.002 0.000 1.016 67 E CA 3.817 60.239 56.400 0.037 0.000 0.818 67 E CB -0.100 29.621 29.700 0.034 0.000 0.749 67 E HN 0.807 9.194 8.360 0.045 0.000 0.453 68 E N -3.315 116.883 120.200 -0.004 0.000 2.108 68 E HA -0.377 3.975 4.350 0.003 0.000 0.203 68 E C 2.055 178.614 176.600 -0.069 0.000 1.022 68 E CA 2.896 59.288 56.400 -0.013 0.000 0.823 68 E CB -1.134 28.566 29.700 -0.001 0.000 0.744 68 E HN 0.450 8.815 8.360 0.009 0.000 0.456 69 D N 0.647 120.962 120.400 -0.142 0.000 2.133 69 D HA -0.336 4.120 4.640 -0.306 0.000 0.195 69 D C 1.954 177.827 176.300 -0.712 0.000 0.997 69 D CA 2.974 56.743 54.000 -0.386 0.000 0.840 69 D CB -0.624 39.993 40.800 -0.305 0.000 0.947 69 D HN -0.370 7.866 8.370 -0.075 0.090 0.452 70 A N -0.128 122.398 122.820 -0.490 0.000 1.828 70 A HA -0.393 3.605 4.320 -0.538 0.000 0.215 70 A C 1.640 179.146 177.584 -0.130 0.000 1.203 70 A CA 3.252 55.104 52.037 -0.308 0.000 0.614 70 A CB -0.572 18.431 19.000 0.005 0.000 0.844 70 A HN -0.097 7.784 8.150 -0.255 0.116 0.445 71 D N -0.758 119.614 120.400 -0.047 0.000 2.170 71 D HA -0.370 4.271 4.640 0.002 0.000 0.193 71 D C 2.002 178.290 176.300 -0.020 0.000 1.004 71 D CA 3.165 57.158 54.000 -0.012 0.000 0.860 71 D CB -0.099 40.701 40.800 0.000 0.000 0.931 71 D HN -0.690 7.656 8.370 -0.039 0.000 0.448 72 Y N -1.241 118.973 120.300 -0.144 0.000 2.274 72 Y HA -0.378 4.117 4.550 -0.091 0.000 0.290 72 Y C 1.245 177.060 175.900 -0.141 0.000 1.145 72 Y CA 3.252 61.272 58.100 -0.132 0.000 1.203 72 Y CB 0.092 38.466 38.460 -0.144 0.000 0.984 72 Y HN -0.313 7.989 8.280 0.050 0.008 0.533 73 A N -1.288 121.543 122.820 0.019 0.000 2.016 73 A HA -0.217 4.133 4.320 0.052 0.000 0.217 73 A C 1.465 179.057 177.584 0.012 0.000 1.162 73 A CA 2.383 54.426 52.037 0.011 0.000 0.662 73 A CB -0.419 18.598 19.000 0.029 0.000 0.812 73 A HN 0.145 8.097 8.150 -0.104 0.135 0.450 74 I N -2.929 117.655 120.570 0.023 0.000 3.111 74 I HA -0.377 3.846 4.170 0.087 0.000 0.272 74 I C 0.492 176.595 176.117 -0.024 0.000 1.268 74 I CA 2.804 64.129 61.300 0.040 0.000 1.467 74 I CB -0.348 37.687 38.000 0.058 0.000 1.087 74 I HN 0.264 8.249 8.210 0.002 0.226 0.467 75 K N -2.122 118.227 120.400 -0.086 0.000 2.284 75 K HA -0.076 4.188 4.320 -0.093 0.000 0.198 75 K C 0.616 177.136 176.600 -0.133 0.000 1.048 75 K CA 1.989 58.197 56.287 -0.130 0.000 0.987 75 K CB 0.772 33.140 32.500 -0.220 0.000 0.800 75 K HN -0.583 7.439 8.250 -0.099 0.169 0.486 76 I N -8.132 112.358 120.570 -0.134 0.000 3.039 76 I HA 0.165 4.269 4.170 -0.111 0.000 0.270 76 I C 0.026 176.076 176.117 -0.112 0.000 1.150 76 I CA 0.981 62.211 61.300 -0.116 0.000 1.448 76 I CB 1.671 39.614 38.000 -0.095 0.000 1.197 76 I HN -0.914 7.124 8.210 -0.127 0.096 0.450 77 M N -2.497 117.022 119.600 -0.136 0.000 2.639 77 M HA 0.019 4.375 4.480 -0.205 0.000 0.220 77 M C -0.506 175.764 176.300 -0.051 0.000 1.155 77 M CA -1.319 53.874 55.300 -0.179 0.000 1.003 77 M CB -0.835 31.526 32.600 -0.399 0.000 1.725 77 M HN -0.351 7.752 8.290 -0.119 0.116 0.489 78 D N -0.192 120.187 120.400 -0.035 0.000 2.233 78 D HA -0.008 4.649 4.640 0.028 0.000 0.240 78 D C -0.359 175.933 176.300 -0.014 0.000 1.074 78 D CA -0.139 53.859 54.000 -0.003 0.000 0.838 78 D CB 1.163 41.959 40.800 -0.008 0.000 1.124 78 D HN -0.681 7.530 8.370 -0.058 0.124 0.475 79 M N 0.317 119.919 119.600 0.002 0.000 2.653 79 M HA -0.418 4.229 4.480 0.007 -0.163 0.203 79 M C -0.871 175.421 176.300 -0.014 0.000 0.502 79 M CA 1.142 56.440 55.300 -0.003 0.000 0.601 79 M CB -1.505 31.089 32.600 -0.011 0.000 2.228 79 M HN -0.051 8.251 8.290 0.021 0.000 0.711 80 I N -0.887 119.671 120.570 -0.019 0.000 2.779 80 I HA -0.113 4.030 4.170 -0.045 0.000 0.285 80 I C -0.272 175.826 176.117 -0.031 0.000 1.134 80 I CA 0.595 61.872 61.300 -0.038 0.000 1.398 80 I CB 1.189 39.153 38.000 -0.061 0.000 1.404 80 I HN -0.272 7.909 8.210 -0.009 0.023 0.587 81 K N 3.947 124.320 120.400 -0.045 0.000 2.360 81 K HA 0.138 4.567 4.320 -0.021 -0.122 0.235 81 K C -1.094 175.459 176.600 -0.077 0.000 1.077 81 K CA -0.987 55.277 56.287 -0.040 0.000 1.035 81 K CB -0.744 31.738 32.500 -0.029 0.000 1.623 81 K HN 0.126 8.344 8.250 -0.054 0.000 0.462 82 L N 3.539 124.705 121.223 -0.094 0.000 2.343 82 L HA 0.260 4.413 4.340 -0.311 0.000 0.275 82 L C -0.791 176.006 176.870 -0.121 0.000 1.056 82 L CA -1.152 53.551 54.840 -0.228 0.000 0.804 82 L CB 2.248 44.151 42.059 -0.262 0.000 1.203 82 L HN -0.342 7.857 8.230 -0.051 0.000 0.440 83 Y N 0.063 120.373 120.300 0.017 0.000 2.952 83 Y HA -0.330 4.229 4.550 0.015 0.000 0.219 83 Y C 0.611 176.523 175.900 0.019 0.000 1.085 83 Y CA 0.057 58.167 58.100 0.017 0.000 0.872 83 Y CB -2.671 35.799 38.460 0.017 0.000 1.114 83 Y HN 0.274 8.114 8.280 -0.732 0.000 0.482 84 G N -2.015 106.848 108.800 0.105 0.000 2.370 84 G HA2 -0.394 3.594 3.960 0.046 0.000 0.293 84 G HA3 -0.394 3.614 3.960 0.079 0.000 0.293 84 G C -0.880 174.065 174.900 0.074 0.000 0.992 84 G CA 0.548 45.693 45.100 0.074 0.000 1.247 84 G HN 0.176 8.505 8.290 0.060 -0.002 0.505 85 K N 0.208 120.642 120.400 0.056 0.000 2.579 85 K HA 0.196 4.548 4.320 0.053 0.000 0.283 85 K C -2.788 173.834 176.600 0.038 0.000 1.069 85 K CA -2.008 54.313 56.287 0.057 0.000 0.977 85 K CB 2.555 35.108 32.500 0.088 0.000 1.334 85 K HN -0.698 7.573 8.250 0.034 0.000 0.462 86 P HA 0.115 4.771 4.420 0.011 -0.229 0.259 86 P C 0.434 177.755 177.300 0.035 0.000 1.635 86 P CA -0.576 62.537 63.100 0.023 0.000 1.199 86 P CB -1.457 30.255 31.700 0.019 0.000 1.850 87 I N -1.222 119.371 120.570 0.039 0.000 3.427 87 I HA -0.110 4.344 4.170 0.073 -0.241 0.272 87 I C -1.261 174.893 176.117 0.062 0.000 1.285 87 I CA 0.149 61.485 61.300 0.060 0.000 1.300 87 I CB 0.831 38.872 38.000 0.067 0.000 1.378 87 I HN -0.272 7.930 8.210 0.026 0.024 0.634 88 R N -0.407 120.147 120.500 0.090 0.000 2.564 88 R HA 0.359 4.738 4.340 0.066 0.000 0.284 88 R C -1.924 174.461 176.300 0.143 0.000 1.031 88 R CA -1.191 54.965 56.100 0.092 0.000 0.904 88 R CB 3.533 33.880 30.300 0.078 0.000 1.199 88 R HN -0.233 8.102 8.270 0.108 0.000 0.443 89 V N 5.505 125.498 119.914 0.132 0.000 2.735 89 V HA 0.847 5.381 4.120 0.245 -0.267 0.310 89 V C -0.998 175.189 176.094 0.155 0.000 1.061 89 V CA -2.324 60.090 62.300 0.189 0.000 0.913 89 V CB 3.585 35.533 31.823 0.207 0.000 1.005 89 V HN 0.245 8.489 8.190 0.090 0.000 0.428 90 N N 2.060 120.888 118.700 0.214 0.000 2.745 90 N HA 0.077 4.884 4.740 0.112 0.000 0.256 90 N C -1.398 174.259 175.510 0.245 0.000 1.268 90 N CA -1.364 51.783 53.050 0.161 0.000 0.887 90 N CB 2.373 40.893 38.487 0.055 0.000 1.575 90 N HN -0.289 8.271 8.380 0.299 0.000 0.496 91 K N 2.245 122.752 120.400 0.179 0.000 2.437 91 K HA -0.257 4.190 4.320 0.211 0.000 0.277 91 K C 1.189 177.979 176.600 0.316 0.000 1.073 91 K CA 1.457 57.867 56.287 0.204 0.000 1.105 91 K CB -0.838 31.738 32.500 0.127 0.000 0.881 91 K HN 0.268 8.586 8.250 0.115 0.000 0.475 92 A N 6.154 129.184 122.820 0.351 0.000 1.948 92 A HA -0.330 4.311 4.320 0.535 0.000 0.220 92 A C 0.377 178.150 177.584 0.314 0.000 1.177 92 A CA 3.073 55.344 52.037 0.390 0.000 0.636 92 A CB -0.108 19.061 19.000 0.282 0.000 0.815 92 A HN -0.175 8.158 8.150 0.306 0.000 0.449 93 S N -3.049 112.778 115.700 0.212 0.000 2.402 93 S HA -0.231 4.317 4.470 0.130 0.000 0.229 93 S C 1.153 175.846 174.600 0.154 0.000 1.021 93 S CA 1.663 59.953 58.200 0.149 0.000 0.974 93 S CB -0.449 62.810 63.200 0.098 0.000 0.800 93 S HN -0.076 8.331 8.310 0.191 0.017 0.484 94 A N 1.532 124.448 122.820 0.159 0.000 2.958 94 A HA -0.005 4.338 4.320 0.038 0.000 0.247 94 A C -1.054 176.518 177.584 -0.019 0.000 1.679 94 A CA 0.187 52.259 52.037 0.059 0.000 1.345 94 A CB -1.666 17.340 19.000 0.010 0.000 1.013 94 A HN -0.231 7.890 8.150 0.189 0.143 0.641 95 H N -1.647 117.428 119.070 0.008 0.000 2.573 95 H HA 0.133 4.653 4.556 -0.060 0.000 0.236 95 H C -0.324 175.002 175.328 -0.003 0.000 0.907 95 H CA 0.901 56.941 56.048 -0.014 0.000 1.058 95 H CB 3.005 32.785 29.762 0.030 0.000 1.417 95 H HN 0.041 8.337 8.280 0.200 0.104 0.425 96 N N -0.307 118.476 118.700 0.137 0.000 2.225 96 N HA 0.124 4.897 4.740 0.054 0.000 0.298 96 N C -1.381 174.158 175.510 0.049 0.000 1.076 96 N CA -0.511 52.584 53.050 0.075 0.000 0.792 96 N CB 2.140 40.673 38.487 0.076 0.000 1.498 96 N HN -0.393 8.085 8.380 0.163 0.000 0.474 97 K N 1.771 122.189 120.400 0.029 0.000 2.383 97 K HA -0.020 4.312 4.320 0.020 0.000 0.286 97 K C -0.894 175.718 176.600 0.021 0.000 1.051 97 K CA 0.517 56.816 56.287 0.021 0.000 0.974 97 K CB -0.372 32.135 32.500 0.012 0.000 0.968 97 K HN 0.135 8.400 8.250 0.025 0.000 0.475 98 N N 4.829 123.541 118.700 0.021 0.000 2.745 98 N HA 0.100 4.848 4.740 0.015 0.000 0.256 98 N C -1.949 173.571 175.510 0.016 0.000 1.268 98 N CA 0.034 53.095 53.050 0.018 0.000 0.887 98 N CB 1.533 40.032 38.487 0.021 0.000 1.575 98 N HN 0.226 8.619 8.380 0.022 0.000 0.496 99 L N 1.627 122.858 121.223 0.012 0.000 2.464 99 L HA 0.407 4.754 4.340 0.013 0.000 0.266 99 L C -0.941 175.935 176.870 0.009 0.000 0.965 99 L CA 0.530 55.376 54.840 0.011 0.000 0.833 99 L CB 1.746 43.810 42.059 0.009 0.000 1.296 99 L HN 0.289 8.526 8.230 0.011 0.000 0.405 100 S N 1.546 117.251 115.700 0.009 0.000 2.543 100 S HA 0.240 4.713 4.470 0.005 0.000 0.273 100 S C -0.602 174.002 174.600 0.007 0.000 1.152 100 S CA -0.112 58.092 58.200 0.007 0.000 0.910 100 S CB 1.335 64.539 63.200 0.005 0.000 1.105 100 S HN 0.093 8.410 8.310 0.010 0.000 0.465 101 G N 2.276 111.079 108.800 0.005 0.000 4.079 101 G HA2 0.303 4.267 3.960 0.006 0.000 0.271 101 G HA3 0.303 4.267 3.960 0.006 0.000 0.271 101 G C -1.919 172.984 174.900 0.004 0.000 1.144 101 G CA -1.048 44.055 45.100 0.005 0.000 0.700 101 G HN 0.452 8.745 8.290 0.004 0.000 0.500 102 P HA 0.035 4.456 4.420 0.002 0.000 0.239 102 P C 0.223 177.524 177.300 0.002 0.000 1.184 102 P CA -0.235 62.867 63.100 0.002 0.000 0.760 102 P CB 0.581 32.282 31.700 0.001 0.000 0.884 103 S N 0.196 115.898 115.700 0.003 0.000 2.631 103 S HA -0.176 4.296 4.470 0.004 0.000 0.311 103 S C 0.734 175.336 174.600 0.003 0.000 1.254 103 S CA 0.203 58.405 58.200 0.004 0.000 1.039 103 S CB 0.875 64.078 63.200 0.005 0.000 0.753 103 S HN -0.324 7.873 8.310 0.004 0.115 0.494 104 S N 4.991 120.693 115.700 0.003 0.000 2.421 104 S HA 0.024 4.496 4.470 0.002 0.000 0.224 104 S C 0.371 174.973 174.600 0.003 0.000 1.035 104 S CA -0.069 58.133 58.200 0.003 0.000 0.953 104 S CB 0.598 63.800 63.200 0.002 0.000 0.810 104 S HN 0.245 8.557 8.310 0.003 0.000 0.497 105 G N 0.000 108.802 108.800 0.004 0.000 5.446 105 G HA2 0.000 nan 3.960 nan 0.000 0.244 105 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 105 G CA 0.000 45.102 45.100 0.004 0.000 0.502 105 G HN 0.000 8.292 8.290 0.004 0.000 0.925