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 2zqk_1_N DATA FIRST_RESID 6 DATA SEQUENCE ATETATRDQL TKEAFQNPDN QKVNIDELGN AIPSGVLKDD VVANIEEQAK DATA SEQUENCE AAGEEAKQQA IEN 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 6 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 6 A C 0.000 177.585 177.584 0.001 0.000 1.274 6 A CA 0.000 52.038 52.037 0.001 0.000 0.836 6 A CB 0.000 19.000 19.000 0.000 0.000 0.831 7 T N -0.006 114.549 114.554 0.001 0.000 3.065 7 T HA 0.080 4.425 4.350 -0.008 0.000 0.252 7 T C 1.260 175.960 174.700 0.000 0.000 1.099 7 T CA 1.639 63.739 62.100 0.001 0.000 1.063 7 T CB -0.442 68.426 68.868 0.000 0.000 0.948 7 T HN 0.645 8.885 8.240 -0.000 0.000 0.506 8 E N -0.074 120.125 120.200 -0.001 0.000 2.358 8 E HA -0.024 4.321 4.350 -0.008 0.000 0.195 8 E C 1.731 178.331 176.600 -0.001 0.000 1.010 8 E CA 1.064 57.463 56.400 -0.002 0.000 0.856 8 E CB -0.372 29.326 29.700 -0.003 0.000 0.795 8 E HN 0.301 8.661 8.360 -0.000 0.000 0.504 9 T N 0.847 115.401 114.554 0.001 0.000 2.732 9 T HA -0.009 4.336 4.350 -0.008 0.000 0.261 9 T C 2.076 176.779 174.700 0.004 0.000 1.040 9 T CA 1.228 63.330 62.100 0.002 0.000 1.145 9 T CB -0.336 68.534 68.868 0.004 0.000 0.866 9 T HN 0.389 8.629 8.240 -0.000 0.000 0.427 10 A N 1.528 124.350 122.820 0.004 0.000 1.883 10 A HA -0.157 4.158 4.320 -0.008 0.000 0.217 10 A C 2.547 180.133 177.584 0.004 0.000 1.186 10 A CA 2.229 54.269 52.037 0.005 0.000 0.624 10 A CB -1.406 17.597 19.000 0.005 0.000 0.822 10 A HN 0.467 8.617 8.150 -0.000 0.000 0.444 11 T N -0.688 113.866 114.554 0.001 0.000 2.652 11 T HA -0.184 4.161 4.350 -0.008 0.000 0.267 11 T C 2.052 176.750 174.700 -0.004 0.000 1.039 11 T CA 1.600 63.699 62.100 -0.002 0.000 1.153 11 T CB -0.302 68.564 68.868 -0.004 0.000 0.863 11 T HN 0.619 8.859 8.240 -0.000 0.000 0.428 12 R N 1.135 121.631 120.500 -0.006 0.000 2.115 12 R HA -0.202 4.133 4.340 -0.008 0.000 0.239 12 R C 1.971 178.267 176.300 -0.006 0.000 1.133 12 R CA 2.331 58.425 56.100 -0.010 0.000 0.935 12 R CB -0.556 29.740 30.300 -0.007 0.000 0.853 12 R HN 0.322 8.592 8.270 -0.000 0.000 0.433 13 D N 0.208 120.612 120.400 0.006 0.000 2.137 13 D HA -0.287 4.348 4.640 -0.008 0.000 0.189 13 D C 1.885 178.197 176.300 0.019 0.000 0.998 13 D CA 1.842 55.853 54.000 0.018 0.000 0.839 13 D CB -0.569 40.244 40.800 0.022 0.000 0.962 13 D HN 0.478 8.848 8.370 -0.000 0.000 0.446 14 Q N 0.353 120.160 119.800 0.013 0.000 2.077 14 Q HA -0.172 4.163 4.340 -0.008 0.000 0.206 14 Q C 2.494 178.498 176.000 0.005 0.000 0.989 14 Q CA 1.170 56.981 55.803 0.013 0.000 0.853 14 Q CB -0.261 28.482 28.738 0.008 0.000 0.907 14 Q HN 0.315 8.585 8.270 -0.000 0.000 0.418 15 L N 0.130 121.348 121.223 -0.009 0.000 2.265 15 L HA -0.134 4.201 4.340 -0.008 0.000 0.215 15 L C 2.207 179.048 176.870 -0.048 0.000 1.117 15 L CA 1.238 56.063 54.840 -0.024 0.000 0.782 15 L CB -0.370 41.672 42.059 -0.029 0.000 0.914 15 L HN 0.330 8.560 8.230 -0.000 0.000 0.441 16 T N -1.002 113.524 114.554 -0.048 0.000 2.894 16 T HA -0.111 4.234 4.350 -0.008 0.000 0.258 16 T C 1.982 176.662 174.700 -0.032 0.000 1.043 16 T CA 0.612 62.648 62.100 -0.108 0.000 1.141 16 T CB 0.048 68.867 68.868 -0.081 0.000 0.873 16 T HN 0.213 8.453 8.240 -0.000 0.000 0.449 17 K N 1.640 122.079 120.400 0.065 0.000 2.063 17 K HA -0.176 4.139 4.320 -0.008 0.000 0.208 17 K C 1.857 178.521 176.600 0.107 0.000 1.048 17 K CA 1.700 58.069 56.287 0.135 0.000 0.928 17 K CB -0.159 32.394 32.500 0.088 0.000 0.713 17 K HN 0.314 8.564 8.250 -0.000 0.000 0.442 18 E N 0.220 120.447 120.200 0.045 0.000 2.106 18 E HA -0.107 4.238 4.350 -0.008 0.000 0.192 18 E C 1.953 178.568 176.600 0.024 0.000 0.984 18 E CA 1.217 57.637 56.400 0.033 0.000 0.806 18 E CB -0.148 29.559 29.700 0.011 0.000 0.750 18 E HN 0.474 8.834 8.360 -0.000 0.000 0.458 19 A N 0.510 123.312 122.820 -0.030 0.000 1.865 19 A HA -0.204 4.111 4.320 -0.008 0.000 0.217 19 A C 1.999 179.569 177.584 -0.023 0.000 1.191 19 A CA 1.291 53.275 52.037 -0.089 0.000 0.623 19 A CB -1.033 17.831 19.000 -0.226 0.000 0.826 19 A HN 0.315 8.465 8.150 -0.000 0.000 0.444 20 F N -0.092 119.858 119.950 -0.000 0.000 2.250 20 F HA -0.231 4.296 4.527 -0.000 0.000 0.301 20 F C 2.671 178.471 175.800 -0.000 0.000 1.077 20 F CA 1.238 59.238 58.000 -0.000 0.000 1.348 20 F CB -0.095 38.905 39.000 -0.000 0.000 1.040 20 F HN 0.340 8.640 8.300 -0.000 0.000 0.509 21 Q N -0.458 119.451 119.800 0.182 0.000 2.364 21 Q HA -0.148 4.187 4.340 -0.008 0.000 0.207 21 Q C 0.517 176.563 176.000 0.077 0.000 0.970 21 Q CA 0.465 56.330 55.803 0.103 0.000 0.888 21 Q CB -0.109 28.670 28.738 0.069 0.000 0.951 21 Q HN 0.092 8.362 8.270 -0.000 0.000 0.469 22 N N 0.444 119.189 118.700 0.076 0.000 2.527 22 N HA 0.104 4.839 4.740 -0.008 0.000 0.236 22 N C -2.276 173.273 175.510 0.064 0.000 0.999 22 N CA -2.022 51.059 53.050 0.051 0.000 0.935 22 N CB 1.289 39.792 38.487 0.028 0.000 1.132 22 N HN -0.171 8.209 8.380 -0.000 0.000 0.511 23 P HA -0.162 4.258 4.420 -0.000 0.000 0.219 23 P C 0.428 177.759 177.300 0.052 0.000 1.145 23 P CA 1.203 64.338 63.100 0.058 0.000 0.813 23 P CB 0.445 32.167 31.700 0.037 0.000 0.771 24 D N -1.605 118.817 120.400 0.037 0.000 2.162 24 D HA -0.060 4.575 4.640 -0.008 0.000 0.203 24 D C 1.419 177.733 176.300 0.023 0.000 0.967 24 D CA 0.826 54.842 54.000 0.026 0.000 0.840 24 D CB -0.601 40.208 40.800 0.015 0.000 0.972 24 D HN 0.191 8.561 8.370 -0.000 0.000 0.482 25 N N 0.993 119.704 118.700 0.019 0.000 2.520 25 N HA -0.101 4.634 4.740 -0.008 0.000 0.185 25 N C 0.747 176.261 175.510 0.007 0.000 1.068 25 N CA 0.393 53.439 53.050 -0.007 0.000 0.911 25 N CB 0.066 38.528 38.487 -0.043 0.000 0.961 25 N HN 0.403 8.783 8.380 -0.000 0.000 0.446 26 Q N 0.901 120.741 119.800 0.067 0.000 2.241 26 Q HA 0.205 4.540 4.340 -0.008 0.000 0.254 26 Q C -0.486 175.563 176.000 0.081 0.000 0.917 26 Q CA -0.534 55.341 55.803 0.121 0.000 0.919 26 Q CB 1.225 30.095 28.738 0.220 0.000 1.237 26 Q HN 0.018 8.288 8.270 -0.000 0.000 0.434 27 K N 1.137 121.586 120.400 0.081 0.000 2.168 27 K HA 0.367 4.683 4.320 -0.008 0.000 0.258 27 K C -0.822 175.810 176.600 0.052 0.000 1.010 27 K CA -0.449 55.870 56.287 0.054 0.000 0.929 27 K CB 1.218 33.746 32.500 0.048 0.000 0.998 27 K HN 0.310 8.560 8.250 -0.000 0.000 0.479 28 V N 2.252 122.187 119.914 0.035 0.000 2.680 28 V HA 0.229 4.344 4.120 -0.008 0.000 0.309 28 V C -0.332 175.774 176.094 0.020 0.000 1.052 28 V CA -0.911 61.405 62.300 0.026 0.000 0.908 28 V CB 1.997 33.833 31.823 0.021 0.000 1.001 28 V HN 0.736 8.926 8.190 -0.000 0.000 0.431 29 N N 2.367 121.076 118.700 0.015 0.000 2.604 29 N HA 0.610 5.345 4.740 -0.008 0.000 0.297 29 N C -1.139 174.375 175.510 0.008 0.000 1.266 29 N CA -0.499 52.558 53.050 0.011 0.000 0.961 29 N CB 1.250 39.743 38.487 0.009 0.000 1.166 29 N HN 0.330 8.710 8.380 -0.000 0.000 0.601 30 I N 1.192 121.766 120.570 0.006 0.000 2.512 30 I HA 0.128 4.293 4.170 -0.008 0.000 0.287 30 I C -0.549 175.570 176.117 0.003 0.000 1.069 30 I CA -0.818 60.484 61.300 0.004 0.000 1.056 30 I CB 1.222 39.225 38.000 0.005 0.000 1.229 30 I HN 0.560 8.770 8.210 -0.000 0.000 0.429 31 D N 5.961 126.362 120.400 0.002 0.000 2.398 31 D HA 0.061 4.696 4.640 -0.008 0.000 0.247 31 D C 0.877 177.177 176.300 0.001 0.000 1.227 31 D CA -0.221 53.779 54.000 0.001 0.000 0.980 31 D CB 0.695 41.494 40.800 -0.000 0.000 1.106 31 D HN 0.480 8.850 8.370 -0.000 0.000 0.493 32 E N 0.025 120.225 120.200 0.000 0.000 2.527 32 E HA -0.080 4.265 4.350 -0.008 0.000 0.204 32 E C 0.831 177.431 176.600 0.000 0.000 1.132 32 E CA 0.406 56.807 56.400 0.000 0.000 0.905 32 E CB -0.590 29.110 29.700 0.000 0.000 0.875 32 E HN 0.542 8.902 8.360 -0.000 0.000 0.548 33 L N -0.615 120.608 121.223 0.001 0.000 3.184 33 L HA 0.321 4.656 4.340 -0.008 0.000 0.283 33 L C 1.034 177.904 176.870 0.001 0.000 1.218 33 L CA 0.048 54.888 54.840 0.001 0.000 1.028 33 L CB 0.489 42.548 42.059 0.000 0.000 1.400 33 L HN 0.241 8.471 8.230 -0.000 0.000 0.591 34 G N 0.694 109.495 108.800 0.001 0.000 2.153 34 G HA2 -0.301 3.654 3.960 -0.008 0.000 0.252 34 G HA3 -0.301 3.654 3.960 -0.008 0.000 0.252 34 G C -0.050 174.851 174.900 0.002 0.000 0.994 34 G CA 0.223 45.324 45.100 0.002 0.000 0.698 34 G HN 0.528 8.818 8.290 -0.000 0.000 0.521 35 N N 0.246 118.947 118.700 0.002 0.000 2.456 35 N HA 0.661 5.396 4.740 -0.008 0.000 0.296 35 N C 0.499 176.011 175.510 0.003 0.000 1.102 35 N CA -0.129 52.922 53.050 0.002 0.000 0.924 35 N CB 1.150 39.637 38.487 0.001 0.000 1.186 35 N HN 0.515 8.895 8.380 -0.000 0.000 0.492 36 A N 1.735 124.557 122.820 0.003 0.000 2.386 36 A HA 0.599 4.914 4.320 -0.008 0.000 0.248 36 A C -0.086 177.500 177.584 0.003 0.000 1.082 36 A CA 0.013 52.053 52.037 0.005 0.000 0.789 36 A CB -0.256 18.748 19.000 0.006 0.000 1.025 36 A HN 0.739 8.889 8.150 -0.000 0.000 0.490 37 I N -2.514 118.058 120.570 0.004 0.000 2.908 37 I HA 0.518 4.683 4.170 -0.008 0.000 0.300 37 I C -3.109 173.008 176.117 0.001 0.000 1.385 37 I CA -2.551 58.749 61.300 -0.000 0.000 1.004 37 I CB 1.924 39.922 38.000 -0.003 0.000 1.309 37 I HN 0.276 8.486 8.210 -0.000 0.000 0.449 38 P HA 0.071 4.491 4.420 -0.000 0.000 0.266 38 P C 0.334 177.631 177.300 -0.004 0.000 1.193 38 P CA 0.091 63.186 63.100 -0.008 0.000 0.770 38 P CB 0.762 32.442 31.700 -0.034 0.000 0.836 39 S N 1.251 116.959 115.700 0.014 0.000 2.514 39 S HA 0.255 4.720 4.470 -0.008 0.000 0.223 39 S C 1.554 176.170 174.600 0.026 0.000 1.046 39 S CA 0.601 58.815 58.200 0.024 0.000 0.914 39 S CB -0.547 62.678 63.200 0.042 0.000 0.807 39 S HN 0.674 8.984 8.310 -0.000 0.000 0.497 40 G N 0.639 109.454 108.800 0.026 0.000 2.176 40 G HA2 -0.213 3.742 3.960 -0.008 0.000 0.253 40 G HA3 -0.213 3.742 3.960 -0.008 0.000 0.253 40 G C -0.001 175.024 174.900 0.208 0.000 0.979 40 G CA 0.103 45.207 45.100 0.006 0.000 0.641 40 G HN 0.893 9.183 8.290 -0.000 0.000 0.530 41 V N 1.379 121.424 119.914 0.217 0.000 2.581 41 V HA 0.701 4.816 4.120 -0.008 0.000 0.303 41 V C 0.714 176.927 176.094 0.199 0.000 1.041 41 V CA -0.924 61.500 62.300 0.206 0.000 0.907 41 V CB 1.991 33.873 31.823 0.099 0.000 0.994 41 V HN 0.274 8.464 8.190 -0.000 0.000 0.442 42 L N 3.330 124.584 121.223 0.053 0.000 2.325 42 L HA 0.451 4.786 4.340 -0.008 0.000 0.279 42 L C 0.558 177.399 176.870 -0.048 0.000 1.054 42 L CA -0.666 54.118 54.840 -0.094 0.000 0.804 42 L CB 1.234 43.073 42.059 -0.367 0.000 1.200 42 L HN 0.609 8.839 8.230 -0.000 0.000 0.436 43 K N 1.724 122.102 120.400 -0.036 0.000 2.561 43 K HA -0.101 4.214 4.320 -0.008 0.000 0.280 43 K C 0.309 176.887 176.600 -0.036 0.000 0.975 43 K CA -0.067 56.206 56.287 -0.023 0.000 1.024 43 K CB 0.544 33.033 32.500 -0.018 0.000 0.883 43 K HN 0.507 8.757 8.250 -0.000 0.000 0.496 44 D N 2.291 122.678 120.400 -0.022 0.000 2.126 44 D HA -0.232 4.403 4.640 -0.008 0.000 0.190 44 D C 1.244 177.528 176.300 -0.028 0.000 1.001 44 D CA 2.125 56.112 54.000 -0.022 0.000 0.841 44 D CB -0.090 40.703 40.800 -0.013 0.000 0.949 44 D HN 0.645 9.015 8.370 -0.000 0.000 0.446 45 D N 0.299 120.684 120.400 -0.025 0.000 2.144 45 D HA -0.119 4.516 4.640 -0.008 0.000 0.199 45 D C 2.030 178.309 176.300 -0.035 0.000 0.984 45 D CA 0.480 54.465 54.000 -0.025 0.000 0.834 45 D CB -0.751 40.037 40.800 -0.020 0.000 0.955 45 D HN 0.193 8.563 8.370 -0.000 0.000 0.465 46 V N 0.760 120.646 119.914 -0.046 0.000 2.343 46 V HA -0.214 3.901 4.120 -0.008 0.000 0.247 46 V C 2.702 178.750 176.094 -0.077 0.000 1.051 46 V CA 1.282 63.544 62.300 -0.064 0.000 1.036 46 V CB -0.444 31.328 31.823 -0.085 0.000 0.654 46 V HN 0.145 8.335 8.190 -0.000 0.000 0.451 47 V N 0.382 120.249 119.914 -0.079 0.000 2.407 47 V HA -0.228 3.887 4.120 -0.008 0.000 0.248 47 V C 2.657 178.719 176.094 -0.053 0.000 1.055 47 V CA 1.861 64.114 62.300 -0.079 0.000 1.049 47 V CB -1.253 30.530 31.823 -0.066 0.000 0.662 47 V HN 0.542 8.732 8.190 -0.000 0.000 0.455 48 A N 1.129 123.924 122.820 -0.041 0.000 1.835 48 A HA -0.295 4.020 4.320 -0.008 0.000 0.215 48 A C 2.092 179.658 177.584 -0.030 0.000 1.199 48 A CA 2.214 54.233 52.037 -0.030 0.000 0.615 48 A CB -1.033 17.953 19.000 -0.024 0.000 0.838 48 A HN 0.615 8.765 8.150 -0.000 0.000 0.444 49 N N -0.351 118.330 118.700 -0.032 0.000 2.417 49 N HA -0.154 4.581 4.740 -0.008 0.000 0.187 49 N C 1.310 176.800 175.510 -0.033 0.000 1.027 49 N CA 1.531 54.563 53.050 -0.029 0.000 0.891 49 N CB -0.175 38.294 38.487 -0.030 0.000 0.956 49 N HN 0.405 8.785 8.380 -0.000 0.000 0.442 50 I N 0.615 121.159 120.570 -0.043 0.000 2.277 50 I HA -0.100 4.065 4.170 -0.008 0.000 0.243 50 I C 2.158 178.256 176.117 -0.032 0.000 1.094 50 I CA 0.957 62.230 61.300 -0.044 0.000 1.393 50 I CB -1.243 36.718 38.000 -0.064 0.000 1.078 50 I HN 0.268 8.478 8.210 -0.000 0.000 0.417 51 E N 0.865 121.048 120.200 -0.030 0.000 2.033 51 E HA -0.290 4.055 4.350 -0.008 0.000 0.199 51 E C 1.986 178.576 176.600 -0.017 0.000 1.011 51 E CA 1.482 57.869 56.400 -0.021 0.000 0.815 51 E CB -0.363 29.325 29.700 -0.020 0.000 0.755 51 E HN 0.521 8.881 8.360 -0.000 0.000 0.451 52 E N 0.755 120.945 120.200 -0.017 0.000 2.086 52 E HA -0.287 4.058 4.350 -0.008 0.000 0.205 52 E C 2.104 178.696 176.600 -0.013 0.000 1.027 52 E CA 1.876 58.268 56.400 -0.014 0.000 0.830 52 E CB -0.018 29.673 29.700 -0.015 0.000 0.751 52 E HN 0.286 8.646 8.360 -0.000 0.000 0.456 53 Q N -0.484 119.307 119.800 -0.015 0.000 2.167 53 Q HA -0.098 4.237 4.340 -0.008 0.000 0.202 53 Q C 2.131 178.124 176.000 -0.012 0.000 0.970 53 Q CA 1.047 56.842 55.803 -0.013 0.000 0.855 53 Q CB -0.041 28.687 28.738 -0.016 0.000 0.911 53 Q HN 0.388 8.658 8.270 -0.000 0.000 0.438 54 A N 1.569 124.382 122.820 -0.013 0.000 1.841 54 A HA -0.211 4.104 4.320 -0.008 0.000 0.214 54 A C 1.935 179.515 177.584 -0.008 0.000 1.195 54 A CA 1.563 53.594 52.037 -0.010 0.000 0.611 54 A CB -0.302 18.691 19.000 -0.011 0.000 0.835 54 A HN 0.125 8.275 8.150 -0.000 0.000 0.443 55 K N 0.217 120.612 120.400 -0.008 0.000 2.063 55 K HA -0.049 4.266 4.320 -0.008 0.000 0.208 55 K C 2.061 178.658 176.600 -0.006 0.000 1.048 55 K CA 1.395 57.678 56.287 -0.006 0.000 0.928 55 K CB -0.423 32.073 32.500 -0.007 0.000 0.713 55 K HN 0.437 8.687 8.250 -0.000 0.000 0.442 56 A N 0.705 123.521 122.820 -0.006 0.000 2.070 56 A HA -0.020 4.295 4.320 -0.008 0.000 0.220 56 A C 2.182 179.763 177.584 -0.005 0.000 1.159 56 A CA 1.679 53.712 52.037 -0.006 0.000 0.656 56 A CB -0.539 18.457 19.000 -0.007 0.000 0.800 56 A HN 0.322 8.472 8.150 -0.000 0.000 0.453 57 A N -0.923 121.894 122.820 -0.005 0.000 2.095 57 A HA 0.370 4.685 4.320 -0.008 0.000 0.212 57 A C 2.198 179.781 177.584 -0.003 0.000 1.162 57 A CA 1.223 53.258 52.037 -0.004 0.000 0.753 57 A CB -0.822 18.175 19.000 -0.004 0.000 0.840 57 A HN 0.557 8.707 8.150 -0.000 0.000 0.468 58 G N -0.092 108.706 108.800 -0.003 0.000 2.434 58 G HA2 -0.164 3.791 3.960 -0.008 0.000 0.214 58 G HA3 -0.164 3.791 3.960 -0.008 0.000 0.214 58 G C 1.361 176.260 174.900 -0.002 0.000 1.202 58 G CA 0.915 46.013 45.100 -0.002 0.000 0.788 58 G HN 0.378 8.668 8.290 -0.000 0.000 0.539 59 E N 0.630 120.829 120.200 -0.003 0.000 2.058 59 E HA -0.144 4.201 4.350 -0.008 0.000 0.194 59 E C 2.267 178.866 176.600 -0.002 0.000 0.997 59 E CA 1.412 57.811 56.400 -0.002 0.000 0.801 59 E CB -0.342 29.356 29.700 -0.003 0.000 0.746 59 E HN 0.566 8.926 8.360 -0.000 0.000 0.450 60 E N 1.264 121.462 120.200 -0.002 0.000 2.012 60 E HA -0.223 4.122 4.350 -0.008 0.000 0.211 60 E C 1.959 178.558 176.600 -0.002 0.000 1.029 60 E CA 2.182 58.580 56.400 -0.002 0.000 0.867 60 E CB -0.733 28.966 29.700 -0.002 0.000 0.790 60 E HN 0.115 8.475 8.360 -0.000 0.000 0.482 61 A N 0.931 123.750 122.820 -0.001 0.000 1.892 61 A HA -0.302 4.013 4.320 -0.008 0.000 0.218 61 A C 2.269 179.853 177.584 -0.001 0.000 1.188 61 A CA 2.502 54.539 52.037 -0.001 0.000 0.631 61 A CB -0.899 18.101 19.000 -0.001 0.000 0.822 61 A HN 0.408 8.558 8.150 -0.000 0.000 0.447 62 K N -0.710 119.689 120.400 -0.001 0.000 1.965 62 K HA -0.261 4.054 4.320 -0.008 0.000 0.218 62 K C 2.303 178.903 176.600 -0.001 0.000 1.048 62 K CA 1.887 58.173 56.287 -0.001 0.000 0.960 62 K CB -0.405 32.095 32.500 -0.001 0.000 0.732 62 K HN 0.519 8.769 8.250 -0.000 0.000 0.444 63 Q N 0.417 120.217 119.800 -0.001 0.000 2.376 63 Q HA -0.248 4.087 4.340 -0.008 0.000 0.211 63 Q C 2.099 178.098 176.000 -0.001 0.000 0.986 63 Q CA 1.677 57.479 55.803 -0.001 0.000 0.886 63 Q CB 0.040 28.778 28.738 -0.001 0.000 0.927 63 Q HN 0.482 8.752 8.270 -0.000 0.000 0.457 64 Q N -0.733 119.066 119.800 -0.001 0.000 2.036 64 Q HA -0.107 4.228 4.340 -0.008 0.000 0.195 64 Q C 2.015 178.014 176.000 -0.000 0.000 0.971 64 Q CA 1.029 56.831 55.803 -0.001 0.000 0.826 64 Q CB -0.321 28.417 28.738 -0.001 0.000 0.896 64 Q HN 0.396 8.666 8.270 -0.000 0.000 0.449 65 A N 1.835 124.655 122.820 -0.000 0.000 1.927 65 A HA -0.226 4.089 4.320 -0.008 0.000 0.220 65 A C 2.024 179.608 177.584 -0.000 0.000 1.185 65 A CA 1.960 53.997 52.037 -0.000 0.000 0.639 65 A CB -1.174 17.826 19.000 -0.000 0.000 0.820 65 A HN 0.695 8.845 8.150 -0.000 0.000 0.451 66 I N -1.997 118.573 120.570 -0.000 0.000 3.102 66 I HA -0.070 4.095 4.170 -0.008 0.000 0.278 66 I C 0.016 176.133 176.117 -0.000 0.000 1.316 66 I CA 0.546 61.846 61.300 -0.000 0.000 1.425 66 I CB -0.628 37.372 38.000 -0.000 0.000 1.073 66 I HN 0.041 8.251 8.210 -0.000 0.000 0.503 67 E N 3.802 124.002 120.200 -0.000 0.000 1.774 67 E HA 0.065 4.410 4.350 -0.008 0.000 0.265 67 E C -0.196 176.404 176.600 -0.000 0.000 1.207 67 E CA 0.070 56.469 56.400 -0.000 0.000 1.054 67 E CB -0.700 29.000 29.700 -0.000 0.000 1.074 67 E HN 0.522 8.882 8.360 -0.000 0.000 0.433 68 N N 0.000 118.700 118.700 -0.000 0.000 1.763 68 N HA 0.000 4.735 4.740 -0.008 0.000 0.220 68 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 68 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 68 N HN 0.000 8.380 8.380 -0.000 0.000 0.667