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 1zzj_1_C DATA FIRST_RESID 8 DATA SEQUENCE GAMGPIITTQ VTIPKDLAGS IIGKGGQRIK QIRHESGASI KIDEPLEGSE DATA SEQUENCE DRIITITGTQ DQIQNAQYLL QNSV 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 8 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 8 G C 0.000 174.903 174.900 0.004 0.000 0.000 8 G CA 0.000 45.102 45.100 0.004 0.000 0.000 9 A N 1.164 123.987 122.820 0.005 0.000 2.023 9 A HA 0.295 4.615 4.320 -0.000 0.000 0.573 9 A C 0.680 178.267 177.584 0.006 0.000 0.147 9 A CA 0.245 52.285 52.037 0.005 0.000 0.219 9 A CB -1.089 17.914 19.000 0.004 0.000 3.282 9 A HN 0.624 8.774 8.150 -0.000 0.000 0.488 10 M N 1.826 121.430 119.600 0.006 0.000 2.325 10 M HA 0.355 4.835 4.480 -0.000 0.000 0.265 10 M C 1.542 177.846 176.300 0.006 0.000 1.094 10 M CA 1.852 57.156 55.300 0.007 0.000 1.161 10 M CB -1.081 31.523 32.600 0.007 0.000 1.358 10 M HN 2.527 10.818 8.290 -0.000 0.000 0.446 11 G N 1.428 110.231 108.800 0.005 0.000 2.681 11 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.220 11 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.220 11 G C -2.710 172.192 174.900 0.004 0.000 1.353 11 G CA -0.996 44.106 45.100 0.004 0.000 0.872 11 G HN 0.265 8.555 8.290 -0.000 0.000 0.557 12 P HA 0.522 4.942 4.420 -0.000 0.000 0.272 12 P C -0.026 177.276 177.300 0.003 0.000 1.223 12 P CA -0.325 62.777 63.100 0.003 0.000 0.784 12 P CB 0.349 32.050 31.700 0.002 0.000 0.923 13 I N 2.565 123.138 120.570 0.004 0.000 2.416 13 I HA 0.182 4.352 4.170 -0.000 0.000 0.288 13 I C 0.805 176.923 176.117 0.002 0.000 1.051 13 I CA 0.205 61.507 61.300 0.004 0.000 1.375 13 I CB -0.247 37.756 38.000 0.005 0.000 1.407 13 I HN 0.246 8.456 8.210 -0.000 0.000 0.516 14 I N 1.527 122.097 120.570 0.001 0.000 3.108 14 I HA 0.732 4.902 4.170 -0.000 0.000 0.312 14 I C -0.504 175.612 176.117 -0.002 0.000 1.095 14 I CA -0.627 60.673 61.300 -0.001 0.000 1.000 14 I CB 2.390 40.388 38.000 -0.002 0.000 1.229 14 I HN 0.237 8.447 8.210 -0.000 0.000 0.454 15 T N 1.217 115.769 114.554 -0.003 0.000 2.848 15 T HA 0.577 4.927 4.350 -0.000 0.000 0.285 15 T C -0.610 174.086 174.700 -0.007 0.000 0.995 15 T CA -0.353 61.744 62.100 -0.004 0.000 0.970 15 T CB 1.733 70.599 68.868 -0.003 0.000 0.976 15 T HN 0.734 8.974 8.240 -0.000 0.000 0.441 16 T N 3.709 118.257 114.554 -0.009 0.000 2.893 16 T HA 0.492 4.842 4.350 -0.000 0.000 0.293 16 T C -0.786 173.906 174.700 -0.013 0.000 1.027 16 T CA -0.766 61.327 62.100 -0.013 0.000 0.988 16 T CB 1.794 70.651 68.868 -0.018 0.000 1.043 16 T HN 0.470 8.710 8.240 -0.000 0.000 0.461 17 Q N 1.162 120.954 119.800 -0.013 0.000 2.342 17 Q HA 0.819 5.159 4.340 -0.000 0.000 0.267 17 Q C -1.220 174.771 176.000 -0.015 0.000 1.038 17 Q CA -0.905 54.891 55.803 -0.012 0.000 0.832 17 Q CB 2.987 31.719 28.738 -0.009 0.000 1.323 17 Q HN 0.424 8.694 8.270 -0.000 0.000 0.448 18 V N 0.862 120.767 119.914 -0.015 0.000 3.049 18 V HA 0.639 4.759 4.120 -0.000 0.000 0.309 18 V C -0.903 175.183 176.094 -0.012 0.000 1.148 18 V CA -0.418 61.872 62.300 -0.016 0.000 0.990 18 V CB 2.563 34.372 31.823 -0.023 0.000 1.039 18 V HN 0.976 9.166 8.190 -0.000 0.000 0.430 19 T N 3.567 118.114 114.554 -0.011 0.000 2.928 19 T HA 0.802 5.152 4.350 -0.000 0.000 0.284 19 T C -0.392 174.303 174.700 -0.008 0.000 1.008 19 T CA -0.434 61.661 62.100 -0.008 0.000 1.057 19 T CB 1.348 70.212 68.868 -0.007 0.000 1.018 19 T HN 1.155 9.395 8.240 -0.000 0.000 0.493 20 I N -1.722 118.844 120.570 -0.006 0.000 2.730 20 I HA 0.642 4.812 4.170 -0.000 0.000 0.298 20 I C -3.170 172.945 176.117 -0.003 0.000 1.089 20 I CA -3.439 57.859 61.300 -0.004 0.000 1.041 20 I CB 1.851 39.849 38.000 -0.003 0.000 1.235 20 I HN 0.310 8.520 8.210 -0.000 0.000 0.423 21 P HA 0.008 4.428 4.420 -0.000 0.000 0.262 21 P C 0.302 177.602 177.300 -0.000 0.000 1.182 21 P CA -0.150 62.950 63.100 -0.001 0.000 0.761 21 P CB 0.703 32.403 31.700 -0.001 0.000 0.795 22 K N 3.109 123.509 120.400 -0.000 0.000 2.103 22 K HA -0.239 4.081 4.320 -0.000 0.000 0.207 22 K C 0.741 177.342 176.600 0.001 0.000 1.048 22 K CA 1.924 58.211 56.287 0.000 0.000 0.930 22 K CB -0.325 32.175 32.500 0.000 0.000 0.716 22 K HN 0.297 8.547 8.250 -0.000 0.000 0.444 23 D N 0.469 120.870 120.400 0.001 0.000 2.311 23 D HA -0.129 4.511 4.640 -0.000 0.000 0.212 23 D C 1.318 177.619 176.300 0.002 0.000 0.972 23 D CA 0.671 54.672 54.000 0.002 0.000 0.887 23 D CB 0.116 40.917 40.800 0.001 0.000 0.915 23 D HN 0.145 8.515 8.370 -0.000 0.000 0.497 24 L N -0.550 120.674 121.223 0.002 0.000 2.567 24 L HA 0.272 4.612 4.340 -0.000 0.000 0.225 24 L C 1.923 178.795 176.870 0.003 0.000 1.119 24 L CA 0.218 55.060 54.840 0.003 0.000 0.871 24 L CB -0.131 41.930 42.059 0.002 0.000 1.036 24 L HN -0.068 8.162 8.230 -0.000 0.000 0.459 25 A N -0.701 122.121 122.820 0.003 0.000 2.014 25 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 25 A C 2.345 179.932 177.584 0.005 0.000 1.163 25 A CA 1.173 53.212 52.037 0.003 0.000 0.652 25 A CB -0.968 18.034 19.000 0.003 0.000 0.808 25 A HN 0.400 8.550 8.150 -0.000 0.000 0.449 26 G N -0.475 108.328 108.800 0.004 0.000 2.442 26 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.219 26 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.219 26 G C 1.795 176.699 174.900 0.006 0.000 1.141 26 G CA 1.327 46.431 45.100 0.005 0.000 0.763 26 G HN 0.473 8.763 8.290 -0.000 0.000 0.554 27 S N 0.364 116.068 115.700 0.007 0.000 2.383 27 S HA -0.058 4.412 4.470 -0.000 0.000 0.227 27 S C 2.250 176.856 174.600 0.010 0.000 1.026 27 S CA 0.895 59.100 58.200 0.008 0.000 0.981 27 S CB -0.166 63.039 63.200 0.008 0.000 0.818 27 S HN 0.317 8.627 8.310 -0.000 0.000 0.472 28 I N 1.077 121.652 120.570 0.009 0.000 2.394 28 I HA -0.101 4.069 4.170 -0.000 0.000 0.251 28 I C 1.864 177.988 176.117 0.012 0.000 1.136 28 I CA 1.070 62.377 61.300 0.011 0.000 1.425 28 I CB -0.271 37.734 38.000 0.009 0.000 1.079 28 I HN 0.259 8.469 8.210 -0.000 0.000 0.425 29 I N -0.613 119.963 120.570 0.010 0.000 2.270 29 I HA 0.157 4.327 4.170 -0.000 0.000 0.239 29 I C 1.245 177.369 176.117 0.011 0.000 1.080 29 I CA 0.726 62.032 61.300 0.010 0.000 1.383 29 I CB -0.565 37.439 38.000 0.008 0.000 1.097 29 I HN 0.359 8.569 8.210 -0.000 0.000 0.420 30 G N 0.751 109.557 108.800 0.010 0.000 2.663 30 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.686 30 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.686 30 G C -0.415 174.490 174.900 0.008 0.000 1.288 30 G CA -0.486 44.620 45.100 0.010 0.000 0.836 30 G HN 0.172 8.462 8.290 -0.000 0.000 0.584 31 K N 0.062 120.467 120.400 0.007 0.000 2.436 31 K HA 0.516 4.836 4.320 -0.000 0.000 0.275 31 K C 1.804 178.408 176.600 0.007 0.000 0.999 31 K CA 1.403 57.693 56.287 0.006 0.000 0.980 31 K CB 0.384 32.887 32.500 0.006 0.000 0.919 31 K HN 2.675 10.925 8.250 -0.000 0.000 0.484 32 G N 2.336 111.139 108.800 0.005 0.000 2.296 32 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.282 32 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.282 32 G C 1.074 175.977 174.900 0.006 0.000 1.014 32 G CA 0.868 45.971 45.100 0.005 0.000 0.812 32 G HN 2.138 10.428 8.290 -0.000 0.000 0.508 33 G N -1.559 107.245 108.800 0.007 0.000 2.203 33 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.263 33 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.263 33 G C 1.137 176.045 174.900 0.012 0.000 1.012 33 G CA 1.353 46.459 45.100 0.009 0.000 0.749 33 G HN 0.762 9.052 8.290 -0.000 0.000 0.512 34 Q N -1.036 118.771 119.800 0.013 0.000 2.096 34 Q HA -0.052 4.288 4.340 -0.000 0.000 0.197 34 Q C 3.072 179.085 176.000 0.021 0.000 0.964 34 Q CA 1.986 57.799 55.803 0.016 0.000 0.838 34 Q CB -0.431 28.315 28.738 0.015 0.000 0.906 34 Q HN 0.839 9.109 8.270 -0.000 0.000 0.444 35 R N 1.453 121.964 120.500 0.019 0.000 2.083 35 R HA -0.091 4.249 4.340 -0.000 0.000 0.237 35 R C 1.952 178.267 176.300 0.024 0.000 1.137 35 R CA 1.606 57.718 56.100 0.021 0.000 0.951 35 R CB -1.609 28.701 30.300 0.017 0.000 0.851 35 R HN 0.395 8.665 8.270 -0.000 0.000 0.434 36 I N 0.345 120.927 120.570 0.021 0.000 2.226 36 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 36 I C 3.052 179.188 176.117 0.031 0.000 1.100 36 I CA 2.280 63.594 61.300 0.023 0.000 1.374 36 I CB -0.383 37.628 38.000 0.017 0.000 1.057 36 I HN 0.445 8.655 8.210 -0.000 0.000 0.413 37 K N 0.213 120.632 120.400 0.031 0.000 2.074 37 K HA -0.298 4.022 4.320 -0.000 0.000 0.209 37 K C 2.021 178.662 176.600 0.069 0.000 1.048 37 K CA 2.069 58.380 56.287 0.040 0.000 0.926 37 K CB -1.234 31.283 32.500 0.028 0.000 0.713 37 K HN 0.658 8.908 8.250 -0.000 0.000 0.444 38 Q N -0.339 119.498 119.800 0.062 0.000 2.119 38 Q HA -0.048 4.292 4.340 -0.000 0.000 0.201 38 Q C 2.232 178.267 176.000 0.058 0.000 0.972 38 Q CA 1.433 57.279 55.803 0.073 0.000 0.847 38 Q CB -0.180 28.587 28.738 0.048 0.000 0.903 38 Q HN 0.711 8.981 8.270 -0.000 0.000 0.433 39 I N 0.305 120.901 120.570 0.044 0.000 2.252 39 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 39 I C 2.478 178.618 176.117 0.039 0.000 1.102 39 I CA 1.063 62.383 61.300 0.034 0.000 1.385 39 I CB -0.289 37.728 38.000 0.029 0.000 1.064 39 I HN 0.171 8.381 8.210 -0.000 0.000 0.414 40 R N -0.345 120.188 120.500 0.054 0.000 2.092 40 R HA -0.204 4.136 4.340 -0.000 0.000 0.231 40 R C 2.388 178.749 176.300 0.101 0.000 1.119 40 R CA 1.486 57.623 56.100 0.063 0.000 0.970 40 R CB -0.574 29.760 30.300 0.057 0.000 0.864 40 R HN 0.405 8.675 8.270 -0.000 0.000 0.440 41 H N 1.068 120.143 119.070 0.009 0.000 2.363 41 H HA -0.032 4.524 4.556 0.000 0.000 0.301 41 H C 1.783 177.116 175.328 0.010 0.000 1.074 41 H CA 1.463 57.516 56.048 0.008 0.000 1.354 41 H CB 0.068 29.834 29.762 0.007 0.000 1.397 41 H HN 0.001 8.281 8.280 -0.000 0.000 0.516 42 E N 0.143 120.253 120.200 -0.150 0.000 2.033 42 E HA -0.165 4.185 4.350 -0.000 0.000 0.199 42 E C 2.552 179.097 176.600 -0.091 0.000 1.011 42 E CA 2.139 58.440 56.400 -0.164 0.000 0.815 42 E CB -0.414 29.245 29.700 -0.068 0.000 0.755 42 E HN 0.569 8.929 8.360 -0.000 0.000 0.451 43 S N -1.831 113.853 115.700 -0.027 0.000 2.461 43 S HA 0.087 4.557 4.470 -0.000 0.000 0.228 43 S C 1.839 176.440 174.600 0.002 0.000 1.005 43 S CA 0.937 59.136 58.200 -0.003 0.000 0.942 43 S CB 0.047 63.258 63.200 0.018 0.000 0.776 43 S HN 0.486 8.796 8.310 -0.000 0.000 0.514 44 G N 1.133 109.940 108.800 0.011 0.000 2.184 44 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.264 44 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.264 44 G C 0.301 175.219 174.900 0.030 0.000 0.975 44 G CA 0.228 45.346 45.100 0.030 0.000 0.642 44 G HN 1.341 9.631 8.290 -0.000 0.000 0.536 45 A N 0.033 122.867 122.820 0.024 0.000 2.351 45 A HA 0.730 5.050 4.320 -0.000 0.000 0.257 45 A C 0.833 178.431 177.584 0.024 0.000 1.087 45 A CA 1.029 53.079 52.037 0.020 0.000 0.798 45 A CB 0.775 19.784 19.000 0.015 0.000 1.033 45 A HN 1.802 9.952 8.150 -0.000 0.000 0.488 46 S N 1.073 116.784 115.700 0.018 0.000 2.499 46 S HA 0.610 5.080 4.470 -0.000 0.000 0.279 46 S C -0.564 174.044 174.600 0.013 0.000 1.219 46 S CA -0.428 57.782 58.200 0.017 0.000 1.062 46 S CB -0.228 62.980 63.200 0.014 0.000 0.978 46 S HN 0.460 8.770 8.310 -0.000 0.000 0.489 47 I N 4.194 124.773 120.570 0.014 0.000 2.468 47 I HA 0.418 4.588 4.170 -0.000 0.000 0.285 47 I C -0.438 175.685 176.117 0.009 0.000 1.039 47 I CA -0.537 60.769 61.300 0.010 0.000 1.074 47 I CB 1.924 39.932 38.000 0.012 0.000 1.228 47 I HN 0.668 8.878 8.210 -0.000 0.000 0.436 48 K N 7.744 128.147 120.400 0.005 0.000 2.292 48 K HA 0.722 5.042 4.320 -0.000 0.000 0.257 48 K C -1.520 175.081 176.600 0.003 0.000 0.940 48 K CA -0.499 55.790 56.287 0.004 0.000 0.811 48 K CB 1.789 34.291 32.500 0.004 0.000 1.120 48 K HN 0.584 8.834 8.250 -0.000 0.000 0.428 49 I N 3.509 124.081 120.570 0.003 0.000 2.362 49 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 49 I C -0.393 175.725 176.117 0.001 0.000 0.994 49 I CA -1.047 60.254 61.300 0.002 0.000 1.158 49 I CB 1.613 39.615 38.000 0.003 0.000 1.315 49 I HN 0.653 8.863 8.210 -0.000 0.000 0.451 50 D N 3.932 124.332 120.400 0.000 0.000 2.358 50 D HA 0.102 4.742 4.640 -0.000 0.000 0.244 50 D C 0.187 176.487 176.300 0.000 0.000 1.163 50 D CA -0.164 53.837 54.000 0.000 0.000 0.945 50 D CB 0.881 41.681 40.800 -0.001 0.000 1.152 50 D HN 0.275 8.645 8.370 -0.000 0.000 0.451 51 E N 0.670 120.870 120.200 0.000 0.000 2.398 51 E HA 0.183 4.533 4.350 -0.000 0.000 0.263 51 E C -2.044 174.556 176.600 -0.000 0.000 1.046 51 E CA -1.340 55.060 56.400 0.000 0.000 0.908 51 E CB 0.333 30.034 29.700 0.000 0.000 0.963 51 E HN 0.344 8.704 8.360 -0.000 0.000 0.431 52 P HA 0.043 4.463 4.420 -0.000 0.000 0.264 52 P C -0.614 176.685 177.300 -0.001 0.000 1.193 52 P CA -0.045 63.054 63.100 -0.000 0.000 0.763 52 P CB 0.181 31.880 31.700 -0.000 0.000 0.810 53 L N 2.163 123.385 121.223 -0.001 0.000 2.439 53 L HA 0.183 4.523 4.340 -0.000 0.000 0.269 53 L C 1.306 178.175 176.870 -0.001 0.000 1.179 53 L CA -0.367 54.473 54.840 -0.001 0.000 0.828 53 L CB -0.724 41.334 42.059 -0.001 0.000 1.106 53 L HN 0.421 8.651 8.230 -0.000 0.000 0.467 54 E N 0.846 121.046 120.200 -0.001 0.000 2.481 54 E HA 0.210 4.560 4.350 -0.000 0.000 0.263 54 E C 0.990 177.589 176.600 -0.001 0.000 0.992 54 E CA 0.063 56.463 56.400 -0.001 0.000 0.938 54 E CB -0.032 29.668 29.700 -0.001 0.000 0.933 54 E HN 0.909 9.269 8.360 -0.000 0.000 0.453 55 G N 1.814 110.614 108.800 -0.001 0.000 2.258 55 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.274 55 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.274 55 G C 0.079 174.979 174.900 -0.001 0.000 1.021 55 G CA 0.790 45.890 45.100 -0.001 0.000 0.798 55 G HN 0.877 9.167 8.290 -0.000 0.000 0.507 56 S N -1.891 113.809 115.700 -0.001 0.000 2.599 56 S HA 0.675 5.145 4.470 -0.000 0.000 0.287 56 S C 0.478 175.078 174.600 -0.001 0.000 1.105 56 S CA 0.139 58.339 58.200 -0.001 0.000 0.899 56 S CB 2.096 65.295 63.200 -0.001 0.000 1.100 56 S HN 0.115 8.425 8.310 -0.000 0.000 0.482 57 E N 1.042 121.241 120.200 -0.001 0.000 2.472 57 E HA 0.241 4.591 4.350 -0.000 0.000 0.196 57 E C -0.600 175.999 176.600 -0.001 0.000 1.033 57 E CA 0.364 56.763 56.400 -0.001 0.000 0.886 57 E CB 0.216 29.915 29.700 -0.001 0.000 0.944 57 E HN 0.667 9.027 8.360 -0.000 0.000 0.492 58 D N 0.380 120.779 120.400 -0.002 0.000 2.175 58 D HA 0.286 4.926 4.640 -0.000 0.000 0.248 58 D C -0.237 176.062 176.300 -0.002 0.000 1.047 58 D CA -0.282 53.716 54.000 -0.002 0.000 0.883 58 D CB 1.305 42.103 40.800 -0.003 0.000 1.180 58 D HN -0.058 8.312 8.370 -0.000 0.000 0.438 59 R N 1.216 121.715 120.500 -0.002 0.000 2.562 59 R HA 0.508 4.848 4.340 -0.000 0.000 0.298 59 R C -0.245 176.053 176.300 -0.003 0.000 0.961 59 R CA -0.732 55.367 56.100 -0.002 0.000 0.881 59 R CB 1.952 32.252 30.300 -0.001 0.000 1.159 59 R HN 0.332 8.602 8.270 -0.000 0.000 0.450 60 I N 4.661 125.229 120.570 -0.003 0.000 2.395 60 I HA 0.253 4.423 4.170 -0.000 0.000 0.289 60 I C 0.075 176.190 176.117 -0.003 0.000 1.023 60 I CA -0.287 61.010 61.300 -0.004 0.000 1.350 60 I CB 0.920 38.918 38.000 -0.004 0.000 1.409 60 I HN 0.389 8.599 8.210 -0.000 0.000 0.507 61 I N 5.521 126.088 120.570 -0.005 0.000 2.354 61 I HA 0.261 4.431 4.170 -0.000 0.000 0.292 61 I C -0.139 175.974 176.117 -0.005 0.000 0.989 61 I CA -0.305 60.993 61.300 -0.004 0.000 1.188 61 I CB 1.662 39.659 38.000 -0.005 0.000 1.342 61 I HN 0.489 8.699 8.210 -0.000 0.000 0.457 62 T N 7.276 121.828 114.554 -0.003 0.000 2.756 62 T HA 0.594 4.944 4.350 -0.000 0.000 0.290 62 T C -0.152 174.547 174.700 -0.002 0.000 0.985 62 T CA -0.283 61.815 62.100 -0.003 0.000 0.955 62 T CB 0.572 69.439 68.868 -0.002 0.000 0.930 62 T HN 0.264 8.504 8.240 -0.000 0.000 0.451 63 I N 2.844 123.411 120.570 -0.005 0.000 2.378 63 I HA 0.413 4.583 4.170 -0.000 0.000 0.291 63 I C 0.176 176.291 176.117 -0.002 0.000 0.992 63 I CA -0.628 60.670 61.300 -0.003 0.000 1.154 63 I CB 1.792 39.787 38.000 -0.007 0.000 1.315 63 I HN 0.440 8.650 8.210 -0.000 0.000 0.448 64 T N 4.290 118.845 114.554 0.002 0.000 2.812 64 T HA 0.813 5.163 4.350 -0.000 0.000 0.282 64 T C 0.084 174.788 174.700 0.006 0.000 0.990 64 T CA -0.657 61.444 62.100 0.003 0.000 0.960 64 T CB 1.845 70.716 68.868 0.004 0.000 0.948 64 T HN 1.008 9.248 8.240 -0.000 0.000 0.438 65 G N 1.717 110.520 108.800 0.005 0.000 2.335 65 G HA2 0.497 4.457 3.960 -0.000 0.000 0.291 65 G HA3 0.497 4.457 3.960 -0.000 0.000 0.291 65 G C -0.297 174.606 174.900 0.006 0.000 1.261 65 G CA -0.224 44.880 45.100 0.007 0.000 0.871 65 G HN 0.846 9.136 8.290 -0.000 0.000 0.491 66 T N -1.680 112.878 114.554 0.007 0.000 2.754 66 T HA 0.350 4.700 4.350 -0.000 0.000 0.286 66 T C 1.403 176.106 174.700 0.006 0.000 0.997 66 T CA 0.736 62.840 62.100 0.006 0.000 0.982 66 T CB 1.254 70.127 68.868 0.008 0.000 1.027 66 T HN 0.578 8.818 8.240 -0.000 0.000 0.529 67 Q N 0.068 119.871 119.800 0.005 0.000 2.045 67 Q HA -0.175 4.165 4.340 -0.000 0.000 0.206 67 Q C 2.002 178.008 176.000 0.010 0.000 0.991 67 Q CA 2.259 58.065 55.803 0.004 0.000 0.851 67 Q CB -0.361 28.380 28.738 0.005 0.000 0.911 67 Q HN 0.776 9.046 8.270 -0.000 0.000 0.418 68 D N -0.122 120.287 120.400 0.016 0.000 2.116 68 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 68 D C 1.919 178.236 176.300 0.028 0.000 0.998 68 D CA 1.306 55.321 54.000 0.025 0.000 0.836 68 D CB 0.004 40.817 40.800 0.022 0.000 0.951 68 D HN 0.255 8.625 8.370 -0.000 0.000 0.449 69 Q N -0.319 119.492 119.800 0.019 0.000 2.050 69 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 69 Q C 2.459 178.469 176.000 0.017 0.000 0.980 69 Q CA 0.913 56.727 55.803 0.018 0.000 0.840 69 Q CB -0.076 28.671 28.738 0.014 0.000 0.898 69 Q HN 0.381 8.651 8.270 -0.000 0.000 0.424 70 I N 0.592 121.166 120.570 0.008 0.000 2.163 70 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 70 I C 2.450 178.557 176.117 -0.017 0.000 1.085 70 I CA 1.382 62.679 61.300 -0.005 0.000 1.347 70 I CB -0.217 37.776 38.000 -0.012 0.000 1.044 70 I HN 0.284 8.494 8.210 -0.000 0.000 0.408 71 Q N 0.283 120.077 119.800 -0.010 0.000 2.084 71 Q HA -0.253 4.087 4.340 -0.000 0.000 0.202 71 Q C 1.993 178.026 176.000 0.056 0.000 0.978 71 Q CA 2.098 57.886 55.803 -0.025 0.000 0.844 71 Q CB -0.248 28.504 28.738 0.024 0.000 0.898 71 Q HN 0.503 8.773 8.270 -0.000 0.000 0.426 72 N N -0.353 118.412 118.700 0.107 0.000 2.018 72 N HA -0.249 4.491 4.740 -0.000 0.000 0.196 72 N C 1.721 177.294 175.510 0.105 0.000 1.043 72 N CA 1.353 54.486 53.050 0.137 0.000 0.856 72 N CB -0.128 38.400 38.487 0.069 0.000 1.042 72 N HN 0.265 8.645 8.380 -0.000 0.000 0.423 73 A N 0.477 123.325 122.820 0.047 0.000 1.948 73 A HA -0.256 4.064 4.320 -0.000 0.000 0.220 73 A C 2.066 179.657 177.584 0.011 0.000 1.177 73 A CA 1.585 53.639 52.037 0.028 0.000 0.636 73 A CB -0.717 18.291 19.000 0.012 0.000 0.815 73 A HN 0.528 8.678 8.150 -0.000 0.000 0.449 74 Q N -1.947 117.831 119.800 -0.037 0.000 2.119 74 Q HA -0.169 4.171 4.340 -0.000 0.000 0.201 74 Q C 1.906 177.838 176.000 -0.113 0.000 0.972 74 Q CA 1.649 57.386 55.803 -0.110 0.000 0.847 74 Q CB -0.277 28.344 28.738 -0.196 0.000 0.903 74 Q HN 0.881 9.151 8.270 -0.000 0.000 0.433 75 Y N 0.533 120.831 120.300 -0.004 0.000 2.163 75 Y HA -0.211 4.339 4.550 -0.000 0.000 0.288 75 Y C 2.156 178.054 175.900 -0.004 0.000 1.136 75 Y CA 0.787 58.885 58.100 -0.004 0.000 1.147 75 Y CB -0.011 38.446 38.460 -0.006 0.000 0.987 75 Y HN 0.056 8.336 8.280 -0.000 0.000 0.509 76 L N -0.553 120.761 121.223 0.151 0.000 2.083 76 L HA -0.250 4.090 4.340 -0.000 0.000 0.209 76 L C 2.213 179.117 176.870 0.056 0.000 1.083 76 L CA 1.036 55.927 54.840 0.085 0.000 0.752 76 L CB -0.616 41.477 42.059 0.057 0.000 0.899 76 L HN 0.311 8.541 8.230 -0.000 0.000 0.433 77 L N -0.737 120.510 121.223 0.041 0.000 2.042 77 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 77 L C 2.720 179.605 176.870 0.024 0.000 1.076 77 L CA 1.403 56.257 54.840 0.022 0.000 0.749 77 L CB -0.480 41.581 42.059 0.004 0.000 0.893 77 L HN 0.374 8.604 8.230 -0.000 0.000 0.432 78 Q N 0.277 120.097 119.800 0.034 0.000 2.046 78 Q HA -0.204 4.136 4.340 -0.000 0.000 0.200 78 Q C 1.941 177.971 176.000 0.050 0.000 0.975 78 Q CA 1.879 57.706 55.803 0.039 0.000 0.836 78 Q CB -0.020 28.752 28.738 0.056 0.000 0.896 78 Q HN 0.605 8.875 8.270 -0.000 0.000 0.428 79 N N -0.509 118.231 118.700 0.066 0.000 2.289 79 N HA -0.120 4.620 4.740 -0.000 0.000 0.184 79 N C 1.836 177.365 175.510 0.032 0.000 1.016 79 N CA 0.802 53.881 53.050 0.049 0.000 0.872 79 N CB -0.006 38.510 38.487 0.048 0.000 0.973 79 N HN 0.034 8.414 8.380 -0.000 0.000 0.433 80 S N 0.441 116.159 115.700 0.030 0.000 2.353 80 S HA -0.060 4.410 4.470 -0.000 0.000 0.222 80 S C 1.208 175.818 174.600 0.017 0.000 1.035 80 S CA 0.574 58.786 58.200 0.021 0.000 1.025 80 S CB -0.012 63.199 63.200 0.019 0.000 0.902 80 S HN 0.047 8.357 8.310 -0.000 0.000 0.440 81 V N 0.000 119.924 119.914 0.017 0.000 0.000 81 V HA 0.000 4.120 4.120 -0.000 0.000 0.000 81 V CA 0.000 62.308 62.300 0.014 0.000 0.000 81 V CB 0.000 31.830 31.823 0.012 0.000 0.000 81 V HN 0.000 8.190 8.190 -0.000 0.000 0.000