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 2kis_1_A DATA FIRST_RESID 613 DATA SEQUENCE GAMGSLEARM KQFKDMLLER GVSAFSTWEK ELHKIVFDPR YLLLNPKERK DATA SEQUENCE QVFDQYVKTR AEEERREKKN K 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 613 G HA2 0.000 nan 3.960 nan 0.000 0.000 613 G HA3 0.000 3.963 3.960 0.004 0.000 0.000 613 G C 0.000 174.903 174.900 0.006 0.000 0.000 613 G CA 0.000 45.102 45.100 0.004 0.000 0.000 614 A N 2.081 124.904 122.820 0.006 0.000 2.237 614 A HA -0.336 3.988 4.320 0.007 0.000 0.281 614 A C -0.307 177.283 177.584 0.009 0.000 1.414 614 A CA 0.391 52.432 52.037 0.007 0.000 0.733 614 A CB -1.187 17.817 19.000 0.006 0.000 1.168 614 A HN 0.190 8.343 8.150 0.005 0.000 0.347 615 M N -3.010 116.596 119.600 0.010 0.000 4.000 615 M HA -0.386 4.103 4.480 0.014 0.000 0.157 615 M C -0.381 175.926 176.300 0.013 0.000 1.525 615 M CA 0.497 55.805 55.300 0.013 0.000 1.083 615 M CB -0.604 32.005 32.600 0.015 0.000 1.343 615 M HN 0.074 8.518 8.290 0.009 -0.147 0.245 616 G N 0.162 108.970 108.800 0.012 0.000 4.180 616 G HA2 -0.041 3.927 3.960 0.014 0.000 0.166 616 G HA3 -0.041 3.925 3.960 0.010 0.000 0.166 616 G C -0.327 174.579 174.900 0.011 0.000 0.816 616 G CA 0.532 45.639 45.100 0.012 0.000 0.880 616 G HN 0.136 8.434 8.290 0.012 0.000 0.399 617 S N 1.787 117.493 115.700 0.009 0.000 2.400 617 S HA 0.102 4.576 4.470 0.007 0.000 0.170 617 S C 1.085 175.690 174.600 0.008 0.000 0.917 617 S CA 1.190 59.394 58.200 0.007 0.000 1.028 617 S CB 0.308 63.510 63.200 0.004 0.000 0.810 617 S HN -0.371 7.944 8.310 0.009 0.000 0.504 618 L N 1.146 122.372 121.223 0.005 0.000 2.202 618 L HA 0.161 4.502 4.340 0.003 0.000 0.205 618 L C 0.846 177.722 176.870 0.009 0.000 1.083 618 L CA 1.889 56.730 54.840 0.002 0.000 0.790 618 L CB -0.344 41.711 42.059 -0.007 0.000 0.942 618 L HN -0.194 8.038 8.230 0.003 0.000 0.452 619 E N -0.413 119.794 120.200 0.011 0.000 2.097 619 E HA -0.460 3.901 4.350 0.018 0.000 0.196 619 E C 2.140 178.758 176.600 0.029 0.000 1.000 619 E CA 3.342 59.753 56.400 0.019 0.000 0.804 619 E CB -0.630 29.080 29.700 0.017 0.000 0.740 619 E HN 0.513 8.878 8.360 0.008 0.000 0.454 620 A N -1.527 121.309 122.820 0.027 0.000 1.883 620 A HA -0.206 4.134 4.320 0.034 0.000 0.217 620 A C 1.930 179.542 177.584 0.047 0.000 1.186 620 A CA 2.841 54.898 52.037 0.033 0.000 0.624 620 A CB -0.934 18.082 19.000 0.026 0.000 0.822 620 A HN 0.061 8.215 8.150 0.021 0.008 0.444 621 R N -1.111 119.416 120.500 0.045 0.000 2.073 621 R HA -0.274 4.111 4.340 0.076 0.000 0.234 621 R C 2.269 178.630 176.300 0.100 0.000 1.134 621 R CA 2.946 59.086 56.100 0.066 0.000 0.952 621 R CB -0.223 30.102 30.300 0.042 0.000 0.850 621 R HN -0.746 7.463 8.270 0.032 0.080 0.433 622 M N -2.740 116.898 119.600 0.063 0.000 2.549 622 M HA -0.223 4.295 4.480 0.064 0.000 0.260 622 M C 0.799 177.171 176.300 0.119 0.000 1.076 622 M CA 2.844 58.185 55.300 0.069 0.000 1.090 622 M CB -0.020 32.591 32.600 0.019 0.000 1.418 622 M HN 0.089 8.401 8.290 0.038 0.000 0.486 623 K N -0.279 120.181 120.400 0.099 0.000 2.202 623 K HA -0.114 4.261 4.320 0.092 0.000 0.201 623 K C 1.937 178.593 176.600 0.093 0.000 1.051 623 K CA 2.083 58.423 56.287 0.088 0.000 0.977 623 K CB -0.487 32.048 32.500 0.058 0.000 0.792 623 K HN -0.745 7.412 8.250 0.083 0.142 0.469 624 Q N -0.210 119.648 119.800 0.096 0.000 2.291 624 Q HA -0.268 4.095 4.340 0.038 0.000 0.205 624 Q C 2.770 178.813 176.000 0.071 0.000 0.970 624 Q CA 2.996 58.841 55.803 0.070 0.000 0.876 624 Q CB -0.115 28.663 28.738 0.067 0.000 0.935 624 Q HN 0.044 8.285 8.270 0.097 0.087 0.455 625 F N 1.023 120.976 119.950 0.004 0.000 2.147 625 F HA -0.225 4.306 4.527 0.006 0.000 0.291 625 F C 1.288 177.074 175.800 -0.024 0.000 1.093 625 F CA 3.426 61.429 58.000 0.004 0.000 1.263 625 F CB 0.601 39.614 39.000 0.022 0.000 1.036 625 F HN -0.296 8.101 8.300 0.276 0.069 0.481 626 K N -0.157 120.375 120.400 0.221 0.000 2.074 626 K HA -0.444 3.928 4.320 0.087 0.000 0.209 626 K C 2.139 178.728 176.600 -0.018 0.000 1.048 626 K CA 3.110 59.456 56.287 0.099 0.000 0.926 626 K CB -0.609 31.970 32.500 0.131 0.000 0.713 626 K HN -0.698 7.709 8.250 0.262 0.000 0.444 627 D N -1.634 118.767 120.400 0.002 0.000 2.084 627 D HA -0.278 4.362 4.640 0.000 0.000 0.194 627 D C 1.806 178.052 176.300 -0.090 0.000 0.990 627 D CA 3.207 57.193 54.000 -0.023 0.000 0.826 627 D CB 0.097 40.894 40.800 -0.005 0.000 0.971 627 D HN -0.212 8.176 8.370 0.040 0.006 0.453 628 M N -0.331 119.183 119.600 -0.143 0.000 2.144 628 M HA -0.452 3.935 4.480 -0.155 0.000 0.260 628 M C 1.867 178.016 176.300 -0.253 0.000 1.067 628 M CA 3.414 58.586 55.300 -0.213 0.000 1.095 628 M CB -0.076 32.322 32.600 -0.336 0.000 1.365 628 M HN -0.785 7.432 8.290 -0.123 0.000 0.406 629 L N -2.928 118.100 121.223 -0.326 0.000 2.083 629 L HA -0.265 3.837 4.340 -0.397 0.000 0.209 629 L C 1.858 178.513 176.870 -0.358 0.000 1.083 629 L CA 3.497 58.049 54.840 -0.480 0.000 0.752 629 L CB -1.003 40.520 42.059 -0.895 0.000 0.899 629 L HN 0.070 8.023 8.230 -0.296 0.099 0.433 630 L N -3.645 117.462 121.223 -0.193 0.000 2.554 630 L HA 0.051 4.460 4.340 0.115 0.000 0.226 630 L C 0.678 177.538 176.870 -0.016 0.000 1.137 630 L CA 1.060 55.906 54.840 0.010 0.000 0.863 630 L CB -0.630 41.481 42.059 0.087 0.000 0.985 630 L HN -0.405 7.595 8.230 -0.194 0.114 0.451 631 E N -0.460 119.698 120.200 -0.070 0.000 2.042 631 E HA -0.146 4.182 4.350 -0.036 0.000 0.189 631 E C 1.330 177.892 176.600 -0.064 0.000 0.974 631 E CA 1.935 58.298 56.400 -0.061 0.000 0.806 631 E CB 0.366 30.019 29.700 -0.078 0.000 0.769 631 E HN -0.417 7.646 8.360 -0.118 0.227 0.451 632 R N -3.737 116.705 120.500 -0.096 0.000 2.290 632 R HA 0.171 4.463 4.340 -0.080 0.000 0.197 632 R C -0.479 175.775 176.300 -0.077 0.000 0.913 632 R CA -1.026 55.016 56.100 -0.097 0.000 1.040 632 R CB 0.730 30.947 30.300 -0.139 0.000 0.992 632 R HN -0.376 7.818 8.270 -0.128 0.000 0.500 633 G N -0.612 108.154 108.800 -0.058 0.000 2.788 633 G HA2 -0.317 3.752 3.960 0.065 0.000 0.249 633 G HA3 -0.317 3.645 3.960 0.004 0.000 0.249 633 G C -0.215 174.675 174.900 -0.017 0.000 1.008 633 G CA -0.241 44.858 45.100 -0.001 0.000 1.220 633 G HN -0.560 7.636 8.290 -0.075 0.049 0.506 634 V N 6.542 126.457 119.914 0.003 0.000 1.935 634 V HA -0.088 4.136 4.120 -0.059 -0.139 0.262 634 V C -0.179 176.020 176.094 0.175 0.000 1.726 634 V CA -2.028 60.296 62.300 0.041 0.000 1.656 634 V CB -2.111 29.719 31.823 0.012 0.000 1.532 634 V HN -0.077 8.094 8.190 -0.031 0.000 0.509 635 S N 2.144 117.854 115.700 0.016 0.000 4.667 635 S HA -0.385 3.883 4.470 -0.337 0.000 0.551 635 S C 0.515 174.950 174.600 -0.276 0.000 0.855 635 S CA 0.976 59.065 58.200 -0.184 0.000 1.181 635 S CB 0.599 63.772 63.200 -0.045 0.000 1.890 635 S HN -0.058 8.158 8.310 -0.008 0.090 0.374 636 A N 6.424 128.856 122.820 -0.646 0.000 2.263 636 A HA -0.159 4.013 4.320 -0.247 0.000 0.205 636 A C -1.249 176.083 177.584 -0.420 0.000 1.226 636 A CA 0.739 52.459 52.037 -0.528 0.000 0.810 636 A CB -0.379 18.269 19.000 -0.586 0.000 0.784 636 A HN 0.591 8.250 8.150 -0.818 0.000 0.486 637 F N -7.035 112.955 119.950 0.068 0.000 2.526 637 F HA 0.338 4.896 4.527 0.051 0.000 0.379 637 F C -1.472 174.386 175.800 0.098 0.000 1.506 637 F CA -1.705 56.332 58.000 0.061 0.000 1.076 637 F CB -0.477 38.540 39.000 0.028 0.000 1.746 637 F HN -0.739 7.029 8.300 -0.643 0.147 0.520 638 S N 0.275 116.146 115.700 0.285 0.000 2.819 638 S HA 0.315 4.935 4.470 0.250 0.000 0.299 638 S C -1.392 173.374 174.600 0.277 0.000 1.192 638 S CA -0.913 57.442 58.200 0.258 0.000 0.847 638 S CB 3.116 66.437 63.200 0.202 0.000 1.224 638 S HN -0.534 7.924 8.310 0.246 0.000 0.537 639 T N 1.728 116.407 114.554 0.207 0.000 2.817 639 T HA 0.169 4.685 4.350 0.277 0.000 0.293 639 T C 1.103 175.901 174.700 0.163 0.000 0.964 639 T CA -1.773 60.454 62.100 0.211 0.000 1.085 639 T CB 0.777 69.734 68.868 0.148 0.000 0.921 639 T HN 0.214 8.552 8.240 0.163 0.000 0.502 640 W N 8.531 129.807 121.300 -0.040 0.000 2.336 640 W HA -0.375 3.988 4.660 -0.494 0.000 0.277 640 W C 0.081 176.477 176.519 -0.206 0.000 1.211 640 W CA 2.988 60.133 57.345 -0.333 0.000 1.187 640 W CB 0.189 29.332 29.460 -0.528 0.000 1.132 640 W HN 0.846 9.251 8.180 0.376 0.000 0.562 641 E N -0.585 119.569 120.200 -0.076 0.000 2.051 641 E HA -0.357 3.841 4.350 -0.254 0.000 0.189 641 E C 1.938 178.402 176.600 -0.227 0.000 0.979 641 E CA 2.863 59.178 56.400 -0.142 0.000 0.803 641 E CB -0.406 29.315 29.700 0.034 0.000 0.761 641 E HN -0.618 7.747 8.360 0.093 0.051 0.451 642 K N -1.044 119.269 120.400 -0.145 0.000 2.103 642 K HA -0.271 4.037 4.320 -0.021 0.000 0.207 642 K C 2.803 178.970 176.600 -0.723 0.000 1.048 642 K CA 3.193 59.349 56.287 -0.219 0.000 0.930 642 K CB -0.113 32.388 32.500 0.001 0.000 0.716 642 K HN -0.478 7.742 8.250 -0.049 0.000 0.444 643 E N -2.543 117.363 120.200 -0.490 0.000 2.268 643 E HA -0.200 3.864 4.350 -0.476 0.000 0.195 643 E C 2.096 178.248 176.600 -0.745 0.000 0.995 643 E CA 1.160 57.237 56.400 -0.539 0.000 0.836 643 E CB -0.792 28.690 29.700 -0.363 0.000 0.763 643 E HN -0.346 7.813 8.360 -0.323 0.007 0.491 644 L N -0.325 120.405 121.223 -0.823 0.000 1.937 644 L HA -0.346 3.375 4.340 -1.032 0.000 0.213 644 L C 1.739 178.245 176.870 -0.606 0.000 1.077 644 L CA 3.378 57.723 54.840 -0.825 0.000 0.758 644 L CB -0.512 41.172 42.059 -0.625 0.000 0.888 644 L HN -0.365 7.234 8.230 -0.723 0.197 0.433 645 H N -1.908 116.994 119.070 -0.280 0.000 2.362 645 H HA -0.467 4.085 4.556 -0.008 0.000 0.294 645 H C 2.597 177.854 175.328 -0.118 0.000 1.113 645 H CA 2.831 58.826 56.048 -0.088 0.000 1.253 645 H CB -1.057 28.695 29.762 -0.017 0.000 1.363 645 H HN -0.450 7.639 8.280 -0.319 0.000 0.494 646 K N -1.844 118.268 120.400 -0.480 0.000 2.044 646 K HA -0.335 3.888 4.320 -0.162 0.000 0.210 646 K C 2.276 178.737 176.600 -0.233 0.000 1.049 646 K CA 2.963 59.068 56.287 -0.303 0.000 0.927 646 K CB -0.039 32.232 32.500 -0.382 0.000 0.713 646 K HN -0.627 6.949 8.250 -1.101 0.014 0.443 647 I N -6.437 113.951 120.570 -0.303 0.000 2.947 647 I HA 0.139 4.196 4.170 -0.187 0.000 0.263 647 I C 1.738 177.737 176.117 -0.196 0.000 1.130 647 I CA 2.663 63.812 61.300 -0.252 0.000 1.448 647 I CB 0.256 38.060 38.000 -0.326 0.000 1.222 647 I HN -0.113 7.746 8.210 -0.427 0.095 0.453 648 V N -0.492 119.162 119.914 -0.434 0.000 2.511 648 V HA -0.486 3.355 4.120 -0.465 0.000 0.257 648 V C 0.719 176.758 176.094 -0.091 0.000 1.088 648 V CA 3.287 65.305 62.300 -0.470 0.000 1.098 648 V CB -0.456 30.929 31.823 -0.731 0.000 0.674 648 V HN 0.152 7.865 8.190 -0.627 0.100 0.470 649 F N -1.522 118.321 119.950 -0.178 0.000 2.481 649 F HA -0.252 4.226 4.527 -0.082 0.000 0.297 649 F C 0.585 176.344 175.800 -0.067 0.000 1.095 649 F CA 2.342 60.284 58.000 -0.097 0.000 1.465 649 F CB -0.053 38.901 39.000 -0.077 0.000 1.098 649 F HN -0.818 7.592 8.300 0.240 0.035 0.585 650 D N -2.755 117.686 120.400 0.067 0.000 2.340 650 D HA 0.373 5.035 4.640 0.037 0.000 0.240 650 D C -1.314 175.022 176.300 0.059 0.000 1.001 650 D CA -2.677 51.347 54.000 0.040 0.000 0.888 650 D CB 1.989 42.796 40.800 0.010 0.000 1.310 650 D HN -0.204 7.949 8.370 0.041 0.242 0.474 651 P HA 0.104 4.583 4.420 0.099 0.000 0.245 651 P C 0.105 177.457 177.300 0.087 0.000 1.206 651 P CA 0.839 63.983 63.100 0.073 0.000 0.781 651 P CB 0.500 32.224 31.700 0.040 0.000 0.994 652 R N -1.869 118.668 120.500 0.062 0.000 2.307 652 R HA -0.135 4.251 4.340 0.077 0.000 0.199 652 R C 1.365 177.713 176.300 0.080 0.000 1.000 652 R CA 1.740 57.874 56.100 0.055 0.000 1.023 652 R CB -1.374 28.926 30.300 0.000 0.000 0.908 652 R HN -0.401 7.839 8.270 0.039 0.054 0.473 653 Y N 2.171 122.452 120.300 -0.031 0.000 2.439 653 Y HA -0.202 4.182 4.550 -0.276 0.000 0.292 653 Y C -1.109 174.990 175.900 0.332 0.000 1.130 653 Y CA 1.681 59.789 58.100 0.013 0.000 1.254 653 Y CB 0.681 39.104 38.460 -0.062 0.000 1.000 653 Y HN -0.821 7.500 8.280 0.189 0.073 0.554 654 L N -3.673 117.569 121.223 0.031 0.000 2.851 654 L HA 0.105 4.284 4.340 -0.268 0.000 0.237 654 L C -0.364 176.517 176.870 0.018 0.000 1.257 654 L CA -0.861 53.939 54.840 -0.066 0.000 1.061 654 L CB -1.546 40.524 42.059 0.018 0.000 1.372 654 L HN -0.851 7.303 8.230 0.139 0.160 0.493 655 L N -1.316 119.986 121.223 0.133 0.000 2.046 655 L HA -0.106 4.273 4.340 0.066 0.000 0.203 655 L C 0.710 177.562 176.870 -0.030 0.000 1.111 655 L CA 1.499 56.400 54.840 0.102 0.000 0.769 655 L CB 0.516 42.724 42.059 0.249 0.000 0.914 655 L HN -1.076 7.246 8.230 0.313 0.096 0.448 656 L N -3.233 117.888 121.223 -0.170 0.000 2.452 656 L HA -0.123 4.121 4.340 -0.159 0.000 0.267 656 L C -0.628 176.101 176.870 -0.235 0.000 1.188 656 L CA -0.291 54.393 54.840 -0.261 0.000 0.821 656 L CB -0.481 41.308 42.059 -0.450 0.000 1.102 656 L HN -0.210 7.888 8.230 -0.221 0.000 0.470 657 N N 0.800 119.398 118.700 -0.170 0.000 2.381 657 N HA 0.161 4.828 4.740 -0.122 0.000 0.254 657 N C -0.505 174.908 175.510 -0.161 0.000 1.264 657 N CA -1.077 51.891 53.050 -0.136 0.000 0.942 657 N CB 0.122 38.553 38.487 -0.094 0.000 1.190 657 N HN -0.065 8.226 8.380 -0.149 0.000 0.495 658 P HA -0.117 4.198 4.420 -0.176 0.000 0.231 658 P C -0.793 176.417 177.300 -0.150 0.000 1.154 658 P CA 1.850 64.863 63.100 -0.145 0.000 0.762 658 P CB 0.181 31.819 31.700 -0.103 0.000 0.790 659 K N -1.736 118.586 120.400 -0.130 0.000 2.157 659 K HA -0.039 4.219 4.320 -0.104 0.000 0.207 659 K C 1.608 178.134 176.600 -0.123 0.000 1.030 659 K CA 2.448 58.669 56.287 -0.110 0.000 0.965 659 K CB 0.523 32.974 32.500 -0.082 0.000 0.877 659 K HN -0.227 7.822 8.250 -0.126 0.125 0.460 660 E N -1.615 118.504 120.200 -0.135 0.000 2.268 660 E HA -0.271 4.016 4.350 -0.106 0.000 0.195 660 E C 2.496 178.968 176.600 -0.213 0.000 0.995 660 E CA 2.511 58.824 56.400 -0.146 0.000 0.836 660 E CB -0.728 28.886 29.700 -0.142 0.000 0.763 660 E HN 0.182 8.464 8.360 -0.130 0.000 0.491 661 R N -0.812 119.518 120.500 -0.283 0.000 2.119 661 R HA -0.223 3.789 4.340 -0.546 0.000 0.222 661 R C 1.804 177.972 176.300 -0.219 0.000 1.088 661 R CA 3.472 59.348 56.100 -0.374 0.000 0.984 661 R CB 0.184 30.250 30.300 -0.391 0.000 0.884 661 R HN 0.324 8.410 8.270 -0.249 0.034 0.447 662 K N -1.094 119.181 120.400 -0.209 0.000 2.057 662 K HA -0.275 3.886 4.320 -0.264 0.000 0.206 662 K C 2.064 178.642 176.600 -0.036 0.000 1.050 662 K CA 2.663 58.850 56.287 -0.167 0.000 0.935 662 K CB -0.760 31.647 32.500 -0.155 0.000 0.715 662 K HN -0.611 7.413 8.250 -0.205 0.103 0.439 663 Q N -1.210 118.565 119.800 -0.042 0.000 2.079 663 Q HA -0.260 4.079 4.340 -0.002 0.000 0.200 663 Q C 2.504 178.535 176.000 0.051 0.000 0.974 663 Q CA 2.909 58.709 55.803 -0.004 0.000 0.840 663 Q CB -0.232 28.493 28.738 -0.021 0.000 0.898 663 Q HN -0.551 7.672 8.270 -0.079 0.000 0.430 664 V N 0.425 120.373 119.914 0.056 0.000 2.469 664 V HA -0.417 3.785 4.120 0.137 0.000 0.251 664 V C 1.922 178.202 176.094 0.309 0.000 1.064 664 V CA 4.085 66.475 62.300 0.151 0.000 1.066 664 V CB -0.724 31.163 31.823 0.107 0.000 0.667 664 V HN -0.671 7.509 8.190 -0.017 0.000 0.461 665 F N 0.768 120.814 119.950 0.161 0.000 2.094 665 F HA -0.309 4.451 4.527 0.389 0.000 0.291 665 F C 1.032 176.955 175.800 0.205 0.000 1.109 665 F CA 2.947 61.108 58.000 0.268 0.000 1.221 665 F CB 0.303 39.437 39.000 0.224 0.000 1.014 665 F HN -0.527 7.942 8.300 0.312 0.019 0.473 666 D N -1.377 118.990 120.400 -0.055 0.000 2.178 666 D HA -0.337 4.066 4.640 -0.395 0.000 0.201 666 D C 2.605 178.841 176.300 -0.106 0.000 0.980 666 D CA 3.826 57.715 54.000 -0.184 0.000 0.842 666 D CB 0.036 40.796 40.800 -0.066 0.000 0.948 666 D HN -0.468 7.976 8.370 0.123 0.000 0.472 667 Q N -1.883 117.915 119.800 -0.003 0.000 2.187 667 Q HA -0.197 4.134 4.340 -0.015 0.000 0.199 667 Q C 2.264 178.290 176.000 0.044 0.000 0.957 667 Q CA 2.409 58.224 55.803 0.020 0.000 0.857 667 Q CB 0.062 28.831 28.738 0.053 0.000 0.929 667 Q HN 0.204 8.476 8.270 0.042 0.023 0.453 668 Y N 1.723 122.005 120.300 -0.030 0.000 2.153 668 Y HA -0.278 4.273 4.550 0.002 0.000 0.289 668 Y C 1.716 177.563 175.900 -0.088 0.000 1.127 668 Y CA 3.615 61.705 58.100 -0.016 0.000 1.131 668 Y CB 0.291 38.794 38.460 0.071 0.000 0.995 668 Y HN -0.565 7.745 8.280 0.216 0.100 0.505 669 V N -3.711 116.072 119.914 -0.217 0.000 2.490 669 V HA -0.445 3.401 4.120 -0.456 0.000 0.250 669 V C 1.750 177.680 176.094 -0.274 0.000 1.061 669 V CA 3.713 65.802 62.300 -0.352 0.000 1.064 669 V CB -1.009 30.556 31.823 -0.431 0.000 0.670 669 V HN 0.332 8.468 8.190 -0.090 0.000 0.461 670 K N 0.889 121.169 120.400 -0.200 0.000 1.991 670 K HA -0.281 3.972 4.320 -0.113 0.000 0.207 670 K C 2.027 178.552 176.600 -0.125 0.000 1.045 670 K CA 3.635 59.843 56.287 -0.130 0.000 0.937 670 K CB -0.419 32.027 32.500 -0.089 0.000 0.720 670 K HN -0.532 7.583 8.250 -0.183 0.025 0.438 671 T N -0.233 114.243 114.554 -0.130 0.000 2.737 671 T HA -0.271 4.032 4.350 -0.077 0.000 0.265 671 T C 1.840 176.444 174.700 -0.161 0.000 1.038 671 T CA 4.177 66.210 62.100 -0.112 0.000 1.144 671 T CB -0.010 68.813 68.868 -0.074 0.000 0.866 671 T HN -0.547 7.620 8.240 -0.122 0.000 0.434 672 R N 0.679 120.998 120.500 -0.301 0.000 2.080 672 R HA -0.360 3.829 4.340 -0.252 0.000 0.236 672 R C 1.496 177.662 176.300 -0.223 0.000 1.137 672 R CA 2.837 58.721 56.100 -0.361 0.000 0.943 672 R CB -0.580 29.237 30.300 -0.805 0.000 0.846 672 R HN 0.023 8.064 8.270 -0.382 0.000 0.431 673 A N -1.370 121.324 122.820 -0.210 0.000 1.851 673 A HA -0.291 4.030 4.320 0.002 0.000 0.216 673 A C 2.381 179.961 177.584 -0.007 0.000 1.195 673 A CA 3.137 55.142 52.037 -0.053 0.000 0.622 673 A CB -1.069 17.925 19.000 -0.010 0.000 0.831 673 A HN -0.508 7.474 8.150 -0.280 0.000 0.444 674 E N -2.177 118.002 120.200 -0.035 0.000 2.147 674 E HA -0.409 3.938 4.350 -0.005 0.000 0.199 674 E C 2.953 179.545 176.600 -0.013 0.000 1.005 674 E CA 3.097 59.486 56.400 -0.019 0.000 0.810 674 E CB -0.458 29.224 29.700 -0.030 0.000 0.736 674 E HN -0.562 7.760 8.360 -0.063 0.000 0.460 675 E N -1.554 118.629 120.200 -0.027 0.000 2.014 675 E HA -0.176 4.167 4.350 -0.011 0.000 0.190 675 E C 2.291 178.893 176.600 0.002 0.000 0.980 675 E CA 2.415 58.806 56.400 -0.017 0.000 0.807 675 E CB -0.180 29.503 29.700 -0.029 0.000 0.770 675 E HN -0.638 7.677 8.360 -0.051 0.014 0.451 676 E N -2.118 118.087 120.200 0.008 0.000 2.396 676 E HA -0.305 4.272 4.350 0.034 -0.207 0.200 676 E C 1.840 178.481 176.600 0.069 0.000 1.023 676 E CA 1.836 58.263 56.400 0.046 0.000 0.857 676 E CB -0.476 29.266 29.700 0.069 0.000 0.775 676 E HN -0.028 8.320 8.360 -0.019 0.000 0.525 677 R N -0.902 119.632 120.500 0.057 0.000 2.074 677 R HA -0.138 4.230 4.340 0.046 0.000 0.218 677 R C 2.952 179.262 176.300 0.017 0.000 1.137 677 R CA 1.579 57.705 56.100 0.043 0.000 0.998 677 R CB -0.074 30.252 30.300 0.043 0.000 0.895 677 R HN 0.043 8.257 8.270 0.040 0.080 0.442 678 R N -0.717 119.789 120.500 0.011 0.000 2.159 678 R HA -0.258 4.083 4.340 0.002 0.000 0.237 678 R C 1.910 178.213 176.300 0.005 0.000 1.131 678 R CA 2.472 58.574 56.100 0.004 0.000 0.982 678 R CB -0.802 29.499 30.300 0.001 0.000 0.868 678 R HN -0.445 7.832 8.270 0.012 0.000 0.453 679 E N -0.522 119.683 120.200 0.009 0.000 2.004 679 E HA -0.122 4.232 4.350 0.006 0.000 0.192 679 E C 0.929 177.534 176.600 0.008 0.000 0.987 679 E CA 1.993 58.398 56.400 0.009 0.000 0.822 679 E CB 0.648 30.357 29.700 0.013 0.000 0.779 679 E HN -0.467 7.863 8.360 0.013 0.037 0.458 680 K N -4.343 116.064 120.400 0.011 0.000 3.066 680 K HA 0.144 4.464 4.320 -0.001 0.000 0.168 680 K C -1.356 175.246 176.600 0.003 0.000 1.076 680 K CA -0.435 55.855 56.287 0.005 0.000 1.082 680 K CB 0.006 32.510 32.500 0.006 0.000 0.700 680 K HN -0.500 7.761 8.250 0.019 0.000 0.403 681 K N -2.954 117.450 120.400 0.007 0.000 3.349 681 K HA -0.561 3.795 4.320 0.011 -0.030 0.310 681 K C -0.429 176.189 176.600 0.031 0.000 1.267 681 K CA 1.658 57.941 56.287 -0.005 0.000 0.920 681 K CB -1.534 30.928 32.500 -0.062 0.000 1.240 681 K HN 0.088 8.246 8.250 0.013 0.100 0.453 682 N N -3.947 114.787 118.700 0.058 0.000 3.797 682 N HA -0.462 4.317 4.740 0.065 0.000 0.211 682 N C -0.146 175.400 175.510 0.061 0.000 0.241 682 N CA 2.172 55.273 53.050 0.084 0.000 2.596 682 N CB -0.956 37.635 38.487 0.173 0.000 1.344 682 N HN -0.340 7.980 8.380 0.042 0.086 0.365 683 K N 0.000 120.442 120.400 0.069 0.000 0.000 683 K HA 0.000 4.350 4.320 0.050 0.000 0.000 683 K CA 0.000 56.307 56.287 0.034 0.000 0.000 683 K CB 0.000 32.511 32.500 0.018 0.000 0.000 683 K HN 0.000 8.299 8.250 0.112 0.018 0.000