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 2kpq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEVQSMLLND VKWEKPVTIS LQNGAPRIFN GVYEAFDFLQ HEWPARGDRA DATA SEQUENCE HEQALRLCRA SLMGDVAGEI ARTAFVAASR QAHCLMEDKA EAPNTIASGS 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 4.477 4.480 -0.005 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 E N 4.489 124.686 120.200 -0.006 0.000 2.159 2 E HA 0.176 4.521 4.350 -0.008 0.000 0.272 2 E C -0.619 175.978 176.600 -0.005 0.000 1.138 2 E CA 0.012 56.408 56.400 -0.006 0.000 0.915 2 E CB -0.215 29.483 29.700 -0.004 0.000 1.028 2 E HN 0.082 8.439 8.360 -0.005 0.000 0.423 3 V N 2.656 122.566 119.914 -0.007 0.000 3.003 3 V HA 0.059 4.177 4.120 -0.004 0.000 0.305 3 V C 0.125 176.218 176.094 -0.002 0.000 1.078 3 V CA -0.886 61.410 62.300 -0.006 0.000 1.083 3 V CB 0.887 32.704 31.823 -0.011 0.000 1.039 3 V HN 0.094 8.278 8.190 -0.010 0.000 0.481 4 Q N 0.840 120.642 119.800 0.003 0.000 2.472 4 Q HA -0.088 4.257 4.340 0.008 0.000 0.208 4 Q C -0.092 175.915 176.000 0.012 0.000 0.958 4 Q CA 0.673 56.481 55.803 0.009 0.000 0.932 4 Q CB 0.247 28.993 28.738 0.013 0.000 1.007 4 Q HN 0.493 8.764 8.270 0.002 0.000 0.508 5 S N -1.425 114.277 115.700 0.004 0.000 2.646 5 S HA -0.024 4.455 4.470 0.014 0.000 0.273 5 S C -0.494 174.102 174.600 -0.007 0.000 1.168 5 S CA -0.503 57.698 58.200 0.001 0.000 1.013 5 S CB 0.624 63.817 63.200 -0.011 0.000 1.098 5 S HN -0.588 7.666 8.310 -0.000 0.056 0.544 6 M N -1.681 117.909 119.600 -0.017 0.000 2.796 6 M HA 0.291 4.760 4.480 -0.018 0.000 0.303 6 M C -0.363 175.906 176.300 -0.053 0.000 1.240 6 M CA -1.808 53.477 55.300 -0.026 0.000 0.831 6 M CB 1.544 34.134 32.600 -0.016 0.000 1.750 6 M HN -0.082 8.196 8.290 -0.021 0.000 0.484 7 L N 0.013 121.203 121.223 -0.056 0.000 2.202 7 L HA -0.008 4.285 4.340 -0.077 0.000 0.205 7 L C 0.875 177.673 176.870 -0.120 0.000 1.083 7 L CA 2.013 56.808 54.840 -0.075 0.000 0.790 7 L CB -0.088 41.939 42.059 -0.053 0.000 0.942 7 L HN 0.211 8.416 8.230 -0.041 0.000 0.452 8 L N -3.398 117.759 121.223 -0.111 0.000 2.418 8 L HA -0.034 4.190 4.340 -0.194 0.000 0.218 8 L C -0.074 176.628 176.870 -0.280 0.000 1.125 8 L CA 0.794 55.537 54.840 -0.162 0.000 0.835 8 L CB -0.090 41.929 42.059 -0.068 0.000 0.953 8 L HN -0.392 7.796 8.230 -0.071 0.000 0.454 9 N N -0.765 117.828 118.700 -0.180 0.000 2.696 9 N HA 0.113 4.682 4.740 -0.286 0.000 0.246 9 N C -0.639 174.793 175.510 -0.129 0.000 1.057 9 N CA -0.572 52.389 53.050 -0.149 0.000 0.867 9 N CB 0.467 38.961 38.487 0.012 0.000 1.141 9 N HN -0.390 7.779 8.380 -0.115 0.141 0.517 10 D N 3.085 123.365 120.400 -0.200 0.000 2.133 10 D HA -0.278 4.287 4.640 -0.125 0.000 0.192 10 D C -0.203 176.047 176.300 -0.084 0.000 1.001 10 D CA 3.090 57.010 54.000 -0.134 0.000 0.844 10 D CB 0.294 41.011 40.800 -0.138 0.000 0.944 10 D HN 0.284 8.440 8.370 -0.357 0.000 0.447 11 V N -0.759 119.112 119.914 -0.072 0.000 2.376 11 V HA 0.080 4.161 4.120 -0.065 0.000 0.287 11 V C -2.371 173.688 176.094 -0.058 0.000 1.015 11 V CA -1.386 60.866 62.300 -0.080 0.000 0.834 11 V CB 0.888 32.631 31.823 -0.134 0.000 1.001 11 V HN -0.356 7.797 8.190 -0.056 0.004 0.428 12 K N 8.715 129.107 120.400 -0.013 0.000 2.144 12 K HA -0.019 4.344 4.320 0.072 0.000 0.270 12 K C -1.007 175.659 176.600 0.109 0.000 1.005 12 K CA 0.061 56.380 56.287 0.054 0.000 0.932 12 K CB 0.974 33.510 32.500 0.061 0.000 1.021 12 K HN 0.276 8.517 8.250 -0.015 0.000 0.462 13 W N 5.680 126.982 121.300 0.004 0.000 2.181 13 W HA 0.067 4.716 4.660 -0.018 0.000 0.415 13 W C 0.204 176.721 176.519 -0.003 0.000 1.689 13 W CA -1.802 55.537 57.345 -0.010 0.000 1.859 13 W CB 0.701 30.148 29.460 -0.023 0.000 1.425 13 W HN 0.559 8.806 8.180 0.302 0.114 0.713 14 E N -0.323 120.060 120.200 0.305 0.000 2.204 14 E HA -0.196 4.220 4.350 0.109 0.000 0.194 14 E C 0.150 176.766 176.600 0.026 0.000 0.989 14 E CA 2.394 58.847 56.400 0.089 0.000 0.824 14 E CB 0.243 29.940 29.700 -0.006 0.000 0.756 14 E HN 0.101 8.694 8.360 0.387 0.000 0.477 15 K N -4.798 115.600 120.400 -0.004 0.000 3.750 15 K HA -0.142 4.322 4.320 0.053 -0.113 0.449 15 K C -2.226 174.319 176.600 -0.092 0.000 0.345 15 K CA 1.434 57.717 56.287 -0.008 0.000 1.972 15 K CB -1.836 30.670 32.500 0.010 0.000 0.513 15 K HN -0.226 7.979 8.250 -0.037 0.023 0.456 16 P HA 0.035 4.394 4.420 -0.101 0.000 0.232 16 P C -1.921 175.258 177.300 -0.201 0.000 1.738 16 P CA 0.186 63.208 63.100 -0.129 0.000 0.948 16 P CB -1.804 29.839 31.700 -0.096 0.000 1.943 17 V N 3.712 123.471 119.914 -0.260 0.000 2.313 17 V HA 0.157 4.088 4.120 -0.316 0.000 0.278 17 V C -1.492 174.520 176.094 -0.137 0.000 1.017 17 V CA -0.935 61.161 62.300 -0.340 0.000 0.823 17 V CB 1.244 32.577 31.823 -0.816 0.000 1.010 17 V HN 0.323 8.301 8.190 -0.209 0.086 0.443 18 T N 9.460 123.964 114.554 -0.083 0.000 2.758 18 T HA 0.259 4.715 4.350 -0.082 -0.156 0.285 18 T C -1.006 173.725 174.700 0.052 0.000 0.981 18 T CA -0.256 61.820 62.100 -0.040 0.000 0.965 18 T CB 0.866 69.703 68.868 -0.052 0.000 0.927 18 T HN 0.400 8.583 8.240 -0.094 0.000 0.448 19 I N 8.102 128.724 120.570 0.088 0.000 2.312 19 I HA 0.179 4.484 4.170 0.226 0.000 0.290 19 I C -1.000 175.155 176.117 0.064 0.000 1.008 19 I CA -2.547 58.861 61.300 0.181 0.000 1.226 19 I CB 0.684 38.911 38.000 0.379 0.000 1.371 19 I HN 0.810 8.903 8.210 -0.007 0.112 0.468 20 S N 7.839 123.578 115.700 0.065 0.000 2.405 20 S HA 0.119 4.590 4.470 0.001 0.000 0.291 20 S C -1.194 173.418 174.600 0.020 0.000 1.137 20 S CA -1.343 56.871 58.200 0.024 0.000 1.061 20 S CB -0.164 63.050 63.200 0.022 0.000 1.001 20 S HN 0.523 8.889 8.310 0.095 0.000 0.507 21 L N 7.728 128.959 121.223 0.014 0.000 2.290 21 L HA 0.214 4.564 4.340 0.018 0.000 0.284 21 L C 1.709 178.580 176.870 0.002 0.000 1.078 21 L CA -0.175 54.677 54.840 0.021 0.000 0.815 21 L CB 0.427 42.515 42.059 0.049 0.000 1.162 21 L HN -0.300 7.827 8.230 -0.002 0.102 0.435 22 Q N 5.699 125.492 119.800 -0.011 0.000 2.050 22 Q HA -0.249 4.085 4.340 -0.010 0.000 0.202 22 Q C 0.532 176.528 176.000 -0.005 0.000 0.980 22 Q CA 2.823 58.619 55.803 -0.012 0.000 0.840 22 Q CB 0.170 28.895 28.738 -0.022 0.000 0.898 22 Q HN 0.580 8.835 8.270 -0.026 0.000 0.424 23 N N -2.942 115.757 118.700 -0.001 0.000 2.276 23 N HA 0.161 4.902 4.740 0.001 0.000 0.212 23 N C -1.261 174.257 175.510 0.013 0.000 1.127 23 N CA -0.016 53.037 53.050 0.005 0.000 0.834 23 N CB -0.508 37.983 38.487 0.006 0.000 1.014 23 N HN -0.191 8.188 8.380 -0.002 0.000 0.491 24 G N -0.423 108.385 108.800 0.012 0.000 3.324 24 G HA2 0.100 4.066 3.960 0.011 0.000 0.188 24 G HA3 0.100 4.073 3.960 0.023 0.000 0.188 24 G C -2.524 172.372 174.900 -0.006 0.000 1.384 24 G CA 0.418 45.525 45.100 0.011 0.000 0.841 24 G HN -0.681 7.400 8.290 0.008 0.214 0.758 25 A N -1.454 121.355 122.820 -0.018 0.000 2.610 25 A HA 0.305 4.609 4.320 -0.026 0.000 0.291 25 A C -3.159 174.392 177.584 -0.055 0.000 1.086 25 A CA -1.709 50.307 52.037 -0.035 0.000 0.677 25 A CB 1.032 20.007 19.000 -0.042 0.000 1.278 25 A HN -0.275 7.866 8.150 -0.015 0.000 0.414 26 P HA -0.202 4.369 4.420 -0.057 -0.185 0.254 26 P C -1.610 175.605 177.300 -0.141 0.000 1.186 26 P CA 0.127 63.182 63.100 -0.075 0.000 0.868 26 P CB -0.758 30.907 31.700 -0.058 0.000 0.856 27 R N 6.320 126.692 120.500 -0.213 0.000 2.198 27 R HA 0.275 4.408 4.340 -0.344 0.000 0.339 27 R C -1.187 174.788 176.300 -0.542 0.000 1.020 27 R CA -1.094 54.756 56.100 -0.417 0.000 0.864 27 R CB 1.390 31.341 30.300 -0.582 0.000 1.105 27 R HN 0.775 8.847 8.270 -0.163 0.100 0.463 28 I N 7.305 127.620 120.570 -0.425 0.000 2.312 28 I HA 0.373 4.670 4.170 -0.234 -0.268 0.291 28 I C -0.395 175.502 176.117 -0.368 0.000 1.031 28 I CA -0.397 60.717 61.300 -0.310 0.000 1.293 28 I CB 0.367 38.266 38.000 -0.169 0.000 1.403 28 I HN 0.291 8.297 8.210 -0.341 0.000 0.484 29 F N 7.422 127.317 119.950 -0.092 0.000 2.377 29 F HA 0.042 4.564 4.527 -0.009 0.000 0.328 29 F C -0.274 175.552 175.800 0.044 0.000 1.094 29 F CA -0.035 57.962 58.000 -0.005 0.000 1.093 29 F CB 1.562 40.608 39.000 0.077 0.000 1.214 29 F HN 0.235 8.566 8.300 0.053 0.000 0.518 30 N N -0.409 118.463 118.700 0.287 0.000 2.407 30 N HA 0.196 5.037 4.740 0.169 0.000 0.182 30 N C -0.106 175.572 175.510 0.280 0.000 1.079 30 N CA 1.028 54.205 53.050 0.212 0.000 0.882 30 N CB 3.008 41.571 38.487 0.127 0.000 1.106 30 N HN 0.877 9.905 8.380 0.319 -0.456 0.461 31 G N -2.012 106.977 108.800 0.315 0.000 2.619 31 G HA2 0.512 4.708 3.960 0.205 0.000 0.296 31 G HA3 0.512 4.834 3.960 0.171 -0.259 0.296 31 G C -1.048 173.917 174.900 0.108 0.000 1.334 31 G CA -0.447 44.783 45.100 0.217 0.000 0.934 31 G HN -0.248 8.563 8.290 0.358 -0.307 0.476 32 V N 2.934 122.730 119.914 -0.197 0.000 2.667 32 V HA -0.280 3.284 4.120 -0.926 0.000 0.252 32 V C 0.610 176.585 176.094 -0.197 0.000 1.065 32 V CA 2.584 64.549 62.300 -0.558 0.000 1.083 32 V CB -0.047 31.319 31.823 -0.762 0.000 0.692 32 V HN 0.451 8.539 8.190 -0.170 0.000 0.468 33 Y N 0.493 120.717 120.300 -0.127 0.000 2.224 33 Y HA -0.504 4.050 4.550 0.006 0.000 0.289 33 Y C 1.192 177.143 175.900 0.085 0.000 1.146 33 Y CA 4.429 62.528 58.100 -0.003 0.000 1.182 33 Y CB -0.001 38.460 38.460 0.002 0.000 0.983 33 Y HN -0.542 7.941 8.280 0.104 -0.141 0.524 34 E N -1.495 118.786 120.200 0.135 0.000 2.047 34 E HA -0.483 3.942 4.350 0.124 0.000 0.191 34 E C 2.024 178.630 176.600 0.010 0.000 0.987 34 E CA 3.051 59.538 56.400 0.145 0.000 0.799 34 E CB -0.531 29.386 29.700 0.361 0.000 0.752 34 E HN -0.506 7.868 8.360 0.201 0.106 0.449 35 A N -0.269 122.412 122.820 -0.232 0.000 1.902 35 A HA -0.218 3.663 4.320 -0.732 0.000 0.217 35 A C 1.935 179.521 177.584 0.003 0.000 1.181 35 A CA 2.934 54.727 52.037 -0.408 0.000 0.623 35 A CB -0.733 17.899 19.000 -0.613 0.000 0.818 35 A HN -0.635 7.332 8.150 -0.185 0.072 0.443 36 F N -0.947 118.892 119.950 -0.183 0.000 2.134 36 F HA -0.380 4.076 4.527 -0.120 0.000 0.299 36 F C 1.387 177.111 175.800 -0.127 0.000 1.097 36 F CA 3.158 61.061 58.000 -0.162 0.000 1.264 36 F CB 0.233 39.099 39.000 -0.223 0.000 1.001 36 F HN 0.190 8.495 8.300 0.009 0.000 0.479 37 D N -1.076 119.222 120.400 -0.170 0.000 2.117 37 D HA -0.354 4.138 4.640 -0.246 0.000 0.198 37 D C 2.015 178.341 176.300 0.042 0.000 0.982 37 D CA 3.213 57.121 54.000 -0.152 0.000 0.828 37 D CB 0.105 40.800 40.800 -0.175 0.000 0.967 37 D HN -0.387 7.913 8.370 -0.117 0.000 0.464 38 F N 0.863 120.794 119.950 -0.033 0.000 2.161 38 F HA -0.419 4.180 4.527 0.120 0.000 0.300 38 F C 1.201 177.115 175.800 0.190 0.000 1.089 38 F CA 3.056 61.133 58.000 0.128 0.000 1.282 38 F CB 0.145 39.290 39.000 0.242 0.000 1.010 38 F HN -0.014 8.235 8.300 0.205 0.173 0.485 39 L N -4.554 116.631 121.223 -0.063 0.000 2.261 39 L HA -0.446 3.739 4.340 -0.258 0.000 0.216 39 L C 1.494 178.246 176.870 -0.197 0.000 1.114 39 L CA 2.466 57.151 54.840 -0.259 0.000 0.777 39 L CB -0.569 41.228 42.059 -0.436 0.000 0.910 39 L HN 0.036 8.284 8.230 0.049 0.012 0.440 40 Q N -5.641 114.052 119.800 -0.179 0.000 2.373 40 Q HA -0.159 4.109 4.340 -0.119 0.000 0.210 40 Q C 1.435 177.393 176.000 -0.070 0.000 0.913 40 Q CA 1.442 57.160 55.803 -0.142 0.000 0.911 40 Q CB 0.904 29.503 28.738 -0.231 0.000 1.040 40 Q HN -0.642 7.365 8.270 -0.162 0.166 0.521 41 H N -0.416 118.587 119.070 -0.112 0.000 2.281 41 H HA -0.128 4.406 4.556 -0.037 0.000 0.310 41 H C 0.572 175.864 175.328 -0.060 0.000 1.052 41 H CA 3.396 59.414 56.048 -0.051 0.000 1.331 41 H CB 1.514 31.290 29.762 0.024 0.000 1.419 41 H HN -0.596 7.675 8.280 0.161 0.106 0.518 42 E N -3.683 116.535 120.200 0.030 0.000 3.666 42 E HA 0.213 4.564 4.350 0.002 0.000 0.230 42 E C -1.688 174.805 176.600 -0.179 0.000 1.235 42 E CA -1.016 55.371 56.400 -0.021 0.000 1.096 42 E CB 0.461 30.211 29.700 0.083 0.000 1.287 42 E HN -0.534 7.803 8.360 -0.038 0.000 0.406 43 W N 5.194 126.285 121.300 -0.350 0.000 2.332 43 W HA 0.335 4.755 4.660 -0.400 0.000 0.306 43 W C -1.630 174.813 176.519 -0.128 0.000 1.149 43 W CA -2.613 54.552 57.345 -0.300 0.000 1.271 43 W CB 1.166 30.509 29.460 -0.195 0.000 1.243 43 W HN 0.083 8.288 8.180 0.041 0.000 0.459 44 P HA -0.214 4.110 4.420 -0.160 0.000 0.208 44 P C -1.187 175.987 177.300 -0.210 0.000 1.180 44 P CA 1.266 64.191 63.100 -0.292 0.000 0.935 44 P CB 0.112 31.610 31.700 -0.337 0.000 0.785 45 A N -0.588 122.065 122.820 -0.280 0.000 2.277 45 A HA 0.176 4.462 4.320 -0.056 0.000 0.318 45 A C 0.164 177.829 177.584 0.135 0.000 1.339 45 A CA -1.076 50.913 52.037 -0.081 0.000 0.875 45 A CB 0.566 19.513 19.000 -0.088 0.000 1.158 45 A HN -0.149 7.683 8.150 -0.529 0.000 0.514 46 R N 4.675 125.231 120.500 0.093 0.000 2.107 46 R HA -0.295 4.100 4.340 0.091 0.000 0.223 46 R C 1.039 177.301 176.300 -0.063 0.000 1.138 46 R CA 2.887 58.929 56.100 -0.097 0.000 0.900 46 R CB 0.379 30.419 30.300 -0.434 0.000 0.814 46 R HN 0.380 8.646 8.270 -0.005 0.000 0.437 47 G N -3.668 105.073 108.800 -0.097 0.000 2.130 47 G HA2 -0.311 3.626 3.960 -0.039 0.000 0.222 47 G HA3 -0.311 3.842 3.960 0.004 -0.190 0.222 47 G C -1.631 173.244 174.900 -0.041 0.000 1.694 47 G CA -0.310 44.767 45.100 -0.038 0.000 1.432 47 G HN -0.499 7.709 8.290 -0.136 0.000 0.476 48 D N -0.960 119.434 120.400 -0.010 0.000 4.630 48 D HA 0.178 4.807 4.640 -0.018 0.000 0.339 48 D C -0.239 176.072 176.300 0.018 0.000 1.710 48 D CA -0.315 53.682 54.000 -0.004 0.000 0.986 48 D CB 0.356 41.152 40.800 -0.006 0.000 1.495 48 D HN -0.306 8.242 8.370 0.023 -0.164 0.670 49 R N -1.004 119.499 120.500 0.005 0.000 2.105 49 R HA -0.351 3.989 4.340 -0.000 0.000 0.239 49 R C 1.820 178.112 176.300 -0.013 0.000 1.135 49 R CA 3.747 59.846 56.100 -0.001 0.000 0.967 49 R CB -0.094 30.203 30.300 -0.005 0.000 0.861 49 R HN 0.342 8.612 8.270 0.001 0.000 0.442 50 A N -1.345 121.469 122.820 -0.010 0.000 1.940 50 A HA -0.168 4.371 4.320 -0.041 -0.244 0.219 50 A C 1.964 179.497 177.584 -0.084 0.000 1.176 50 A CA 2.624 54.641 52.037 -0.035 0.000 0.631 50 A CB -0.737 18.253 19.000 -0.017 0.000 0.814 50 A HN 0.048 8.182 8.150 -0.001 0.015 0.446 51 H N -0.460 118.511 119.070 -0.166 0.000 2.353 51 H HA -0.341 3.966 4.556 -0.415 0.000 0.300 51 H C 2.292 177.469 175.328 -0.251 0.000 1.090 51 H CA 3.995 59.874 56.048 -0.282 0.000 1.327 51 H CB 0.017 29.634 29.762 -0.243 0.000 1.383 51 H HN -0.444 7.881 8.280 0.063 -0.007 0.508 52 E N -1.064 119.076 120.200 -0.101 0.000 2.106 52 E HA -0.422 3.835 4.350 -0.156 0.000 0.192 52 E C 2.593 179.115 176.600 -0.130 0.000 0.984 52 E CA 3.011 59.343 56.400 -0.113 0.000 0.806 52 E CB -0.210 29.474 29.700 -0.027 0.000 0.750 52 E HN -0.502 7.783 8.360 0.010 0.081 0.458 53 Q N -0.701 119.032 119.800 -0.112 0.000 2.135 53 Q HA -0.338 3.967 4.340 -0.060 0.000 0.204 53 Q C 2.409 178.341 176.000 -0.114 0.000 0.981 53 Q CA 3.003 58.754 55.803 -0.087 0.000 0.856 53 Q CB -0.343 28.357 28.738 -0.062 0.000 0.902 53 Q HN 0.465 8.494 8.270 -0.095 0.184 0.425 54 A N 0.566 123.254 122.820 -0.221 0.000 1.865 54 A HA -0.339 3.904 4.320 -0.129 0.000 0.217 54 A C 2.056 179.563 177.584 -0.128 0.000 1.191 54 A CA 3.259 55.144 52.037 -0.253 0.000 0.623 54 A CB -0.598 18.033 19.000 -0.616 0.000 0.826 54 A HN -0.322 7.568 8.150 -0.276 0.095 0.444 55 L N -1.842 119.267 121.223 -0.189 0.000 2.083 55 L HA -0.394 4.104 4.340 0.263 0.000 0.209 55 L C 2.038 178.985 176.870 0.128 0.000 1.083 55 L CA 4.000 58.881 54.840 0.069 0.000 0.752 55 L CB -0.677 41.357 42.059 -0.041 0.000 0.899 55 L HN -0.504 7.511 8.230 -0.358 0.000 0.433 56 R N -0.275 120.227 120.500 0.004 0.000 2.080 56 R HA -0.344 3.991 4.340 -0.009 0.000 0.236 56 R C 2.604 178.872 176.300 -0.052 0.000 1.137 56 R CA 3.704 59.791 56.100 -0.020 0.000 0.943 56 R CB -0.107 30.174 30.300 -0.032 0.000 0.846 56 R HN 0.146 8.208 8.270 -0.049 0.178 0.431 57 L N -2.240 118.957 121.223 -0.043 0.000 2.141 57 L HA -0.268 4.037 4.340 -0.057 0.000 0.209 57 L C 2.337 179.145 176.870 -0.103 0.000 1.094 57 L CA 2.861 57.669 54.840 -0.052 0.000 0.763 57 L CB -0.234 41.819 42.059 -0.010 0.000 0.908 57 L HN 0.226 8.436 8.230 -0.034 0.000 0.437 58 C N -1.543 117.698 119.300 -0.098 0.000 2.425 58 C HA -0.336 3.970 4.460 -0.257 0.000 0.277 58 C C 1.737 176.500 174.990 -0.379 0.000 1.280 58 C CA 4.776 63.671 59.018 -0.205 0.000 1.744 58 C CB -0.742 26.985 27.740 -0.021 0.000 1.989 58 C HN -0.090 8.126 8.230 -0.024 0.000 0.491 59 R N 0.302 120.558 120.500 -0.407 0.000 2.075 59 R HA -0.333 3.611 4.340 -0.659 0.000 0.232 59 R C 1.761 177.908 176.300 -0.255 0.000 1.126 59 R CA 3.281 59.115 56.100 -0.443 0.000 0.963 59 R CB -0.124 29.992 30.300 -0.308 0.000 0.858 59 R HN -0.062 7.955 8.270 -0.261 0.096 0.435 60 A N -2.740 119.974 122.820 -0.177 0.000 1.969 60 A HA -0.152 4.100 4.320 -0.113 0.000 0.218 60 A C 1.753 179.258 177.584 -0.132 0.000 1.169 60 A CA 2.642 54.604 52.037 -0.125 0.000 0.635 60 A CB -0.518 18.430 19.000 -0.087 0.000 0.810 60 A HN -0.092 7.879 8.150 -0.162 0.082 0.445 61 S N -0.634 114.965 115.700 -0.168 0.000 2.399 61 S HA -0.282 4.105 4.470 -0.138 0.000 0.231 61 S C 1.548 176.048 174.600 -0.165 0.000 1.022 61 S CA 3.962 62.056 58.200 -0.177 0.000 0.983 61 S CB -0.219 62.826 63.200 -0.258 0.000 0.803 61 S HN -0.208 7.879 8.310 -0.190 0.110 0.480 62 L N -0.809 120.304 121.223 -0.185 0.000 2.191 62 L HA -0.294 3.966 4.340 -0.133 0.000 0.212 62 L C 1.430 178.233 176.870 -0.112 0.000 1.103 62 L CA 2.400 57.150 54.840 -0.150 0.000 0.769 62 L CB -0.193 41.760 42.059 -0.176 0.000 0.908 62 L HN -0.613 7.356 8.230 -0.226 0.125 0.438 63 M N -3.478 116.059 119.600 -0.106 0.000 2.506 63 M HA -0.061 4.376 4.480 -0.072 0.000 0.260 63 M C 0.293 176.553 176.300 -0.066 0.000 1.104 63 M CA 0.617 55.870 55.300 -0.078 0.000 1.112 63 M CB 0.806 33.364 32.600 -0.072 0.000 1.401 63 M HN -0.534 7.527 8.290 -0.122 0.156 0.473 64 G N -1.531 107.225 108.800 -0.073 0.000 2.165 64 G HA2 -0.345 3.577 3.960 -0.063 0.000 0.226 64 G HA3 -0.345 3.586 3.960 -0.049 0.000 0.226 64 G C -0.150 174.722 174.900 -0.046 0.000 1.035 64 G CA 0.297 45.363 45.100 -0.058 0.000 0.744 64 G HN -0.465 7.585 8.290 -0.091 0.186 0.501 65 D N -0.834 119.535 120.400 -0.052 0.000 2.431 65 D HA 0.100 4.722 4.640 -0.029 0.000 0.213 65 D C -0.985 175.295 176.300 -0.034 0.000 1.130 65 D CA 0.678 54.655 54.000 -0.038 0.000 0.834 65 D CB 1.264 42.041 40.800 -0.039 0.000 0.985 65 D HN -0.340 7.990 8.370 -0.066 0.000 0.504 66 V N -0.053 119.835 119.914 -0.044 0.000 2.709 66 V HA 0.063 4.175 4.120 -0.013 0.000 0.308 66 V C -1.757 174.324 176.094 -0.022 0.000 1.062 66 V CA -1.429 60.852 62.300 -0.032 0.000 0.901 66 V CB 3.619 35.411 31.823 -0.052 0.000 1.003 66 V HN -0.623 7.469 8.190 -0.057 0.064 0.425 67 A N 4.767 127.597 122.820 0.016 0.000 2.252 67 A HA 0.225 4.562 4.320 0.029 0.000 0.305 67 A C 0.028 177.677 177.584 0.108 0.000 1.097 67 A CA -0.966 51.098 52.037 0.046 0.000 0.849 67 A CB 1.705 20.736 19.000 0.051 0.000 1.142 67 A HN 0.147 8.312 8.150 0.024 0.000 0.499 68 G N -1.114 107.790 108.800 0.173 0.000 2.480 68 G HA2 -0.337 3.927 3.960 0.506 0.000 0.216 68 G HA3 -0.337 4.083 3.960 0.380 -0.233 0.216 68 G C 1.334 176.478 174.900 0.407 0.000 1.200 68 G CA 2.452 47.789 45.100 0.394 0.000 0.782 68 G HN 0.779 9.148 8.290 0.132 0.000 0.554 69 E N 1.385 121.705 120.200 0.201 0.000 2.204 69 E HA -0.138 4.277 4.350 0.108 0.000 0.194 69 E C 2.678 179.370 176.600 0.154 0.000 0.989 69 E CA 1.986 58.467 56.400 0.135 0.000 0.824 69 E CB -0.560 29.183 29.700 0.071 0.000 0.756 69 E HN 0.539 8.990 8.360 0.152 0.000 0.477 70 I N 0.282 120.940 120.570 0.147 0.000 2.113 70 I HA -0.497 3.733 4.170 0.100 0.000 0.238 70 I C 1.771 177.986 176.117 0.163 0.000 1.070 70 I CA 3.483 64.855 61.300 0.121 0.000 1.332 70 I CB -0.549 37.500 38.000 0.081 0.000 1.044 70 I HN -0.235 8.034 8.210 0.140 0.025 0.402 71 A N -1.679 121.263 122.820 0.203 0.000 1.933 71 A HA -0.316 4.106 4.320 0.171 0.000 0.218 71 A C 1.703 179.558 177.584 0.450 0.000 1.175 71 A CA 3.059 55.241 52.037 0.241 0.000 0.628 71 A CB -0.916 18.133 19.000 0.082 0.000 0.814 71 A HN -0.075 8.188 8.150 0.188 0.000 0.444 72 R N -1.796 119.022 120.500 0.529 0.000 2.080 72 R HA -0.419 4.212 4.340 0.484 0.000 0.236 72 R C 2.054 178.516 176.300 0.270 0.000 1.137 72 R CA 3.980 60.300 56.100 0.367 0.000 0.943 72 R CB -0.131 30.206 30.300 0.061 0.000 0.846 72 R HN 0.169 8.672 8.270 0.519 0.079 0.431 73 T N 1.233 115.905 114.554 0.196 0.000 2.746 73 T HA -0.383 4.044 4.350 0.129 0.000 0.267 73 T C 1.810 176.611 174.700 0.168 0.000 1.039 73 T CA 4.688 66.878 62.100 0.149 0.000 1.142 73 T CB -0.495 68.436 68.868 0.106 0.000 0.866 73 T HN 0.018 8.263 8.240 0.186 0.107 0.444 74 A N 0.955 123.886 122.820 0.185 0.000 1.968 74 A HA -0.139 4.245 4.320 0.105 0.000 0.217 74 A C 1.647 179.338 177.584 0.180 0.000 1.169 74 A CA 2.566 54.692 52.037 0.149 0.000 0.638 74 A CB -0.877 18.194 19.000 0.118 0.000 0.812 74 A HN -0.545 7.723 8.150 0.197 0.000 0.446 75 F N 0.165 120.198 119.950 0.137 0.000 2.171 75 F HA -0.387 4.193 4.527 0.089 0.000 0.300 75 F C 1.693 177.594 175.800 0.169 0.000 1.090 75 F CA 4.021 62.116 58.000 0.158 0.000 1.293 75 F CB 0.507 39.687 39.000 0.299 0.000 1.013 75 F HN 0.174 8.543 8.300 0.455 0.204 0.486 76 V N -0.736 119.374 119.914 0.327 0.000 2.427 76 V HA -0.644 3.644 4.120 0.280 0.000 0.248 76 V C 1.514 177.694 176.094 0.143 0.000 1.051 76 V CA 4.250 66.688 62.300 0.230 0.000 1.048 76 V CB -0.440 31.490 31.823 0.179 0.000 0.666 76 V HN -0.085 8.218 8.190 0.345 0.094 0.456 77 A N -1.009 121.876 122.820 0.108 0.000 1.933 77 A HA -0.295 4.071 4.320 0.077 0.000 0.218 77 A C 1.694 179.302 177.584 0.040 0.000 1.175 77 A CA 3.093 55.172 52.037 0.070 0.000 0.628 77 A CB -1.004 18.029 19.000 0.056 0.000 0.814 77 A HN -0.403 7.730 8.150 0.127 0.093 0.444 78 A N -1.749 121.062 122.820 -0.016 0.000 1.897 78 A HA -0.341 3.951 4.320 -0.048 0.000 0.215 78 A C 1.682 179.308 177.584 0.070 0.000 1.181 78 A CA 2.772 54.762 52.037 -0.078 0.000 0.620 78 A CB -0.552 18.252 19.000 -0.327 0.000 0.821 78 A HN -0.085 7.966 8.150 -0.023 0.085 0.443 79 S N -1.344 114.442 115.700 0.144 0.000 2.423 79 S HA -0.391 4.449 4.470 0.617 0.000 0.231 79 S C 1.555 176.269 174.600 0.190 0.000 1.014 79 S CA 3.091 61.490 58.200 0.332 0.000 0.965 79 S CB -0.203 63.207 63.200 0.350 0.000 0.785 79 S HN 0.016 8.290 8.310 0.052 0.067 0.495 80 R N 0.322 120.905 120.500 0.137 0.000 2.081 80 R HA -0.356 4.073 4.340 0.148 0.000 0.235 80 R C 1.926 178.270 176.300 0.073 0.000 1.131 80 R CA 3.490 59.664 56.100 0.123 0.000 0.960 80 R CB -0.189 30.174 30.300 0.105 0.000 0.856 80 R HN -0.089 8.122 8.270 0.125 0.134 0.436 81 Q N -1.700 118.110 119.800 0.016 0.000 2.124 81 Q HA -0.221 4.049 4.340 -0.116 0.000 0.202 81 Q C 1.201 177.010 176.000 -0.319 0.000 0.977 81 Q CA 2.373 58.114 55.803 -0.103 0.000 0.850 81 Q CB -0.354 28.371 28.738 -0.022 0.000 0.901 81 Q HN -0.553 7.662 8.270 0.052 0.087 0.429 82 A N -3.682 119.089 122.820 -0.082 0.000 2.167 82 A HA -0.067 4.171 4.320 -0.137 0.000 0.214 82 A C -0.664 176.823 177.584 -0.163 0.000 1.151 82 A CA 0.524 52.506 52.037 -0.092 0.000 0.735 82 A CB 0.198 19.272 19.000 0.124 0.000 0.802 82 A HN -0.618 7.496 8.150 0.088 0.088 0.467 83 H N -6.838 112.261 119.070 0.048 0.000 2.899 83 H HA -0.414 4.225 4.556 0.035 -0.062 0.282 83 H C -0.211 175.114 175.328 -0.005 0.000 1.198 83 H CA 0.415 56.476 56.048 0.021 0.000 1.140 83 H CB -2.700 27.066 29.762 0.007 0.000 1.317 83 H HN -0.546 7.473 8.280 -0.089 0.208 0.375 84 C N -1.123 118.215 119.300 0.063 0.000 2.563 84 C HA 0.134 4.590 4.460 -0.007 0.000 0.307 84 C C -1.007 174.017 174.990 0.057 0.000 1.371 84 C CA -1.332 57.680 59.018 -0.009 0.000 1.772 84 C CB -0.304 27.315 27.740 -0.201 0.000 2.283 84 C HN -0.050 8.196 8.230 0.066 0.024 0.570 85 L N -0.407 120.872 121.223 0.093 0.000 2.490 85 L HA -0.183 4.237 4.340 0.134 0.000 0.274 85 L C -0.104 176.813 176.870 0.078 0.000 1.201 85 L CA 0.281 55.183 54.840 0.104 0.000 0.869 85 L CB 0.422 42.540 42.059 0.098 0.000 1.123 85 L HN -0.588 7.606 8.230 0.105 0.099 0.484 86 M N 3.283 122.935 119.600 0.085 0.000 2.268 86 M HA -0.100 4.409 4.480 0.048 0.000 0.349 86 M C -0.518 175.806 176.300 0.039 0.000 1.485 86 M CA 0.708 56.043 55.300 0.057 0.000 1.094 86 M CB 0.243 32.877 32.600 0.056 0.000 1.843 86 M HN 0.135 8.491 8.290 0.110 0.000 0.460 87 E N 5.897 126.113 120.200 0.026 0.000 2.265 87 E HA -0.112 4.251 4.350 0.021 0.000 0.272 87 E C -0.783 175.824 176.600 0.012 0.000 1.067 87 E CA 0.174 56.584 56.400 0.017 0.000 0.900 87 E CB 0.385 30.091 29.700 0.010 0.000 1.017 87 E HN 0.245 8.619 8.360 0.023 0.000 0.431 88 D N 3.732 124.139 120.400 0.013 0.000 2.472 88 D HA -0.128 4.516 4.640 0.006 0.000 0.237 88 D C -1.418 174.883 176.300 0.001 0.000 1.141 88 D CA 1.025 55.029 54.000 0.007 0.000 0.875 88 D CB 0.796 41.602 40.800 0.010 0.000 1.192 88 D HN 0.232 8.612 8.370 0.016 0.000 0.450 89 K N 3.759 124.157 120.400 -0.003 0.000 2.306 89 K HA 0.207 4.524 4.320 -0.005 0.000 0.236 89 K C -1.376 175.220 176.600 -0.006 0.000 1.013 89 K CA -0.817 55.466 56.287 -0.006 0.000 0.857 89 K CB 1.922 34.416 32.500 -0.011 0.000 1.214 89 K HN 0.098 8.345 8.250 -0.004 0.000 0.449 90 A N 1.265 124.081 122.820 -0.007 0.000 2.331 90 A HA 0.243 4.559 4.320 -0.006 0.000 0.320 90 A C -0.739 176.840 177.584 -0.008 0.000 1.138 90 A CA -0.663 51.370 52.037 -0.006 0.000 0.790 90 A CB 1.353 20.350 19.000 -0.005 0.000 1.206 90 A HN 0.261 8.407 8.150 -0.007 0.000 0.470 91 E N 2.669 122.864 120.200 -0.009 0.000 2.289 91 E HA -0.024 4.319 4.350 -0.011 0.000 0.278 91 E C -0.274 176.321 176.600 -0.008 0.000 1.032 91 E CA -0.052 56.342 56.400 -0.009 0.000 0.854 91 E CB 0.402 30.096 29.700 -0.010 0.000 1.046 91 E HN 0.308 8.663 8.360 -0.008 0.000 0.409 92 A N 4.507 127.323 122.820 -0.008 0.000 2.237 92 A HA -0.129 4.187 4.320 -0.007 0.000 0.281 92 A C -1.567 176.014 177.584 -0.006 0.000 1.414 92 A CA 0.102 52.135 52.037 -0.007 0.000 0.733 92 A CB -1.537 17.460 19.000 -0.006 0.000 1.168 92 A HN 0.495 8.640 8.150 -0.009 0.000 0.347 93 P HA 0.002 4.419 4.420 -0.004 0.000 0.251 93 P C -0.713 176.584 177.300 -0.004 0.000 1.223 93 P CA 0.068 63.165 63.100 -0.005 0.000 0.796 93 P CB 0.613 32.309 31.700 -0.006 0.000 1.068 94 N N 0.513 119.210 118.700 -0.005 0.000 2.621 94 N HA 0.157 4.895 4.740 -0.004 0.000 0.237 94 N C -0.478 175.030 175.510 -0.004 0.000 0.997 94 N CA -0.283 52.765 53.050 -0.004 0.000 0.918 94 N CB 0.874 39.358 38.487 -0.004 0.000 1.122 94 N HN -0.304 8.019 8.380 -0.005 0.054 0.510 95 T N 0.152 114.704 114.554 -0.003 0.000 2.870 95 T HA 0.280 4.628 4.350 -0.003 0.000 0.277 95 T C -0.936 173.763 174.700 -0.003 0.000 1.000 95 T CA -0.854 61.244 62.100 -0.003 0.000 0.982 95 T CB 1.296 70.162 68.868 -0.003 0.000 1.249 95 T HN 0.066 8.304 8.240 -0.003 0.000 0.589 96 I N -0.256 120.313 120.570 -0.002 0.000 2.828 96 I HA 0.224 4.393 4.170 -0.002 0.000 0.302 96 I C -0.787 175.329 176.117 -0.002 0.000 1.101 96 I CA -1.054 60.245 61.300 -0.002 0.000 1.031 96 I CB 2.081 40.080 38.000 -0.002 0.000 1.231 96 I HN -0.275 7.933 8.210 -0.002 0.000 0.427 97 A N 4.747 127.566 122.820 -0.002 0.000 1.930 97 A HA -0.005 4.314 4.320 -0.001 0.000 0.215 97 A C -0.406 177.177 177.584 -0.001 0.000 1.176 97 A CA 1.095 53.131 52.037 -0.001 0.000 0.632 97 A CB 0.054 19.053 19.000 -0.001 0.000 0.819 97 A HN 0.142 8.291 8.150 -0.002 0.000 0.445 98 S N -0.721 114.978 115.700 -0.001 0.000 2.416 98 S HA 0.035 4.505 4.470 -0.001 0.000 0.302 98 S C -0.357 174.242 174.600 -0.001 0.000 1.120 98 S CA -0.366 57.834 58.200 -0.001 0.000 1.067 98 S CB -0.180 63.020 63.200 -0.001 0.000 1.057 98 S HN -0.292 8.017 8.310 -0.001 0.000 0.518 99 G N 4.858 113.658 108.800 -0.001 0.000 2.509 99 G HA2 0.086 4.045 3.960 -0.001 0.000 0.168 99 G HA3 0.086 4.045 3.960 -0.001 0.000 0.168 99 G C -1.202 173.698 174.900 -0.001 0.000 1.415 99 G CA 0.439 45.538 45.100 -0.001 0.000 0.686 99 G HN 0.220 8.509 8.290 -0.001 0.000 0.677 100 S N 0.000 115.700 115.700 -0.001 0.000 2.498 100 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 100 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 100 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 100 S HN 0.000 8.310 8.310 -0.001 0.000 0.517