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 2xdf_1_C DATA FIRST_RESID 601 DATA SEQUENCE MFQQEVTITA PNGLHTRPAA QFVKEAKGFT SEITVTSNGK SASAKSLFKL DATA SEQUENCE QTLGLTQGTV VTISAEGEDE QKAVEHLVKL MAELE 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 601 M HA 0.000 4.525 4.480 0.075 0.000 0.227 601 M C 0.000 176.394 176.300 0.157 0.000 1.140 601 M CA 0.000 55.346 55.300 0.077 0.000 0.988 601 M CB 0.000 32.621 32.600 0.034 0.000 1.302 602 F N 1.600 121.533 119.950 -0.028 0.000 2.654 602 F HA 0.371 4.885 4.527 -0.022 0.000 0.308 602 F C -2.726 173.061 175.800 -0.022 0.000 1.108 602 F CA 0.282 58.265 58.000 -0.028 0.000 0.957 602 F CB 3.871 42.845 39.000 -0.043 0.000 1.309 602 F HN 0.116 8.509 8.300 0.155 0.000 0.446 603 Q N 2.038 121.508 119.800 -0.551 0.000 2.482 603 Q HA 0.724 5.276 4.340 0.012 -0.205 0.286 603 Q C -2.099 173.754 176.000 -0.246 0.000 1.007 603 Q CA -1.775 53.904 55.803 -0.207 0.000 0.801 603 Q CB 3.769 32.404 28.738 -0.171 0.000 1.455 603 Q HN 0.093 7.479 8.270 -1.473 0.000 0.398 604 Q N -1.086 118.695 119.800 -0.032 0.000 2.435 604 Q HA 0.271 4.582 4.340 -0.047 0.000 0.282 604 Q C -2.424 173.589 176.000 0.022 0.000 1.020 604 Q CA -0.000 55.811 55.803 0.014 0.000 0.820 604 Q CB 4.482 33.305 28.738 0.143 0.000 1.436 604 Q HN 0.256 8.533 8.270 0.012 0.000 0.395 605 E N 3.387 123.595 120.200 0.013 0.000 2.166 605 E HA 0.808 5.379 4.350 0.013 -0.214 0.275 605 E C -1.088 175.527 176.600 0.024 0.000 0.941 605 E CA -1.323 55.084 56.400 0.012 0.000 0.784 605 E CB 1.990 31.688 29.700 -0.004 0.000 1.115 605 E HN 0.214 8.580 8.360 0.009 0.000 0.399 606 V N 5.786 125.714 119.914 0.024 0.000 2.525 606 V HA 0.310 4.446 4.120 0.026 0.000 0.299 606 V C -1.616 174.482 176.094 0.007 0.000 1.034 606 V CA -1.872 60.443 62.300 0.025 0.000 0.863 606 V CB 3.300 35.151 31.823 0.046 0.000 0.999 606 V HN 0.124 8.326 8.190 0.020 0.000 0.423 607 T N 11.311 125.868 114.554 0.004 0.000 2.743 607 T HA -0.033 4.310 4.350 -0.011 0.000 0.290 607 T C 0.126 174.820 174.700 -0.011 0.000 0.908 607 T CA 0.324 62.421 62.100 -0.006 0.000 1.092 607 T CB -0.661 68.205 68.868 -0.004 0.000 0.882 607 T HN 0.365 8.610 8.240 0.009 0.000 0.531 608 I N 8.830 129.386 120.570 -0.023 0.000 2.828 608 I HA -0.345 3.808 4.170 -0.028 0.000 0.292 608 I C 0.874 176.973 176.117 -0.030 0.000 1.206 608 I CA 1.583 62.862 61.300 -0.034 0.000 1.420 608 I CB -0.353 37.614 38.000 -0.055 0.000 1.368 608 I HN -0.329 7.864 8.210 -0.027 0.000 0.556 609 T N 5.392 119.931 114.554 -0.025 0.000 3.214 609 T HA 0.040 4.376 4.350 -0.024 0.000 0.264 609 T C -0.755 173.925 174.700 -0.034 0.000 1.012 609 T CA -1.022 61.064 62.100 -0.024 0.000 0.901 609 T CB -0.161 68.700 68.868 -0.012 0.000 1.070 609 T HN 0.576 8.804 8.240 -0.020 0.000 0.561 610 A N 2.846 125.636 122.820 -0.051 0.000 2.396 610 A HA 0.345 4.777 4.320 -0.053 -0.144 0.279 610 A C -0.886 176.647 177.584 -0.085 0.000 1.165 610 A CA -2.225 49.770 52.037 -0.070 0.000 0.824 610 A CB -0.177 18.765 19.000 -0.097 0.000 1.100 610 A HN -0.255 7.788 8.150 -0.054 0.074 0.516 611 P HA -0.130 4.461 4.420 -0.050 -0.201 0.226 611 P C -0.497 176.747 177.300 -0.093 0.000 1.146 611 P CA 1.372 64.435 63.100 -0.062 0.000 0.773 611 P CB 0.293 31.968 31.700 -0.041 0.000 0.772 612 N N -4.561 114.042 118.700 -0.162 0.000 2.197 612 N HA -0.001 4.633 4.740 -0.177 0.000 0.228 612 N C 0.515 175.677 175.510 -0.580 0.000 1.212 612 N CA -0.705 52.170 53.050 -0.291 0.000 0.883 612 N CB 1.614 39.939 38.487 -0.270 0.000 1.107 612 N HN -0.647 7.565 8.380 -0.159 0.073 0.519 613 G N 0.182 108.782 108.800 -0.334 0.000 2.855 613 G HA2 -0.405 3.405 3.960 -0.249 0.000 0.352 613 G HA3 -0.405 3.460 3.960 -0.158 0.000 0.352 613 G C -1.209 173.509 174.900 -0.303 0.000 1.415 613 G CA -0.210 44.725 45.100 -0.276 0.000 0.871 613 G HN -0.045 7.927 8.290 -0.213 0.190 0.543 614 L N 2.085 123.224 121.223 -0.140 0.000 2.404 614 L HA 0.044 4.330 4.340 -0.090 0.000 0.277 614 L C -0.827 176.079 176.870 0.061 0.000 1.184 614 L CA -0.185 54.610 54.840 -0.076 0.000 1.013 614 L CB -0.817 41.182 42.059 -0.101 0.000 1.318 614 L HN -0.413 7.761 8.230 -0.093 0.000 0.435 615 H N 5.239 124.295 119.070 -0.023 0.000 2.683 615 H HA 0.252 4.796 4.556 -0.020 0.000 0.276 615 H C 1.283 176.605 175.328 -0.011 0.000 1.564 615 H CA -1.049 54.989 56.048 -0.016 0.000 1.590 615 H CB 1.366 31.122 29.762 -0.010 0.000 1.692 615 H HN -0.533 7.721 8.280 -0.042 0.000 0.871 616 T N 0.257 114.890 114.554 0.132 0.000 2.720 616 T HA -0.333 4.040 4.350 0.038 0.000 0.268 616 T C 1.865 176.599 174.700 0.056 0.000 1.037 616 T CA 4.552 66.686 62.100 0.056 0.000 1.144 616 T CB -0.212 68.671 68.868 0.025 0.000 0.864 616 T HN 0.222 8.539 8.240 0.128 0.000 0.444 617 R N 1.713 122.253 120.500 0.066 0.000 2.070 617 R HA -0.105 4.258 4.340 0.037 0.000 0.232 617 R C -0.918 175.413 176.300 0.051 0.000 1.138 617 R CA 3.404 59.533 56.100 0.048 0.000 0.936 617 R CB -2.079 28.247 30.300 0.043 0.000 0.839 617 R HN 0.233 8.557 8.270 0.089 0.000 0.429 618 P HA -0.123 4.337 4.420 0.067 0.000 0.218 618 P C 1.178 178.541 177.300 0.105 0.000 1.149 618 P CA 2.439 65.577 63.100 0.063 0.000 0.817 618 P CB -0.647 31.070 31.700 0.027 0.000 0.785 619 A N -0.344 122.527 122.820 0.084 0.000 1.865 619 A HA -0.437 3.974 4.320 0.151 0.000 0.217 619 A C 1.363 179.027 177.584 0.134 0.000 1.191 619 A CA 3.398 55.504 52.037 0.114 0.000 0.623 619 A CB -0.875 18.160 19.000 0.058 0.000 0.826 619 A HN -0.070 8.101 8.150 0.066 0.018 0.444 620 A N -2.221 120.643 122.820 0.072 0.000 1.917 620 A HA -0.396 3.938 4.320 0.024 0.000 0.219 620 A C 2.286 179.902 177.584 0.054 0.000 1.182 620 A CA 3.102 55.164 52.037 0.042 0.000 0.633 620 A CB -0.824 18.188 19.000 0.020 0.000 0.819 620 A HN -0.130 8.054 8.150 0.056 0.000 0.448 621 Q N -0.921 118.924 119.800 0.075 0.000 2.123 621 Q HA -0.240 4.118 4.340 0.029 0.000 0.199 621 Q C 1.976 178.033 176.000 0.095 0.000 0.966 621 Q CA 2.250 58.093 55.803 0.066 0.000 0.845 621 Q CB -0.192 28.587 28.738 0.068 0.000 0.907 621 Q HN -0.641 7.590 8.270 0.082 0.088 0.439 622 F N 1.322 121.280 119.950 0.014 0.000 2.075 622 F HA -0.335 4.216 4.527 0.040 0.000 0.297 622 F C 1.571 177.387 175.800 0.028 0.000 1.113 622 F CA 3.833 61.849 58.000 0.028 0.000 1.218 622 F CB 0.264 39.279 39.000 0.025 0.000 0.984 622 F HN 0.412 8.686 8.300 0.276 0.192 0.472 623 V N -0.964 119.008 119.914 0.098 0.000 2.626 623 V HA -0.416 3.648 4.120 -0.094 0.000 0.252 623 V C 1.904 177.944 176.094 -0.089 0.000 1.067 623 V CA 2.360 64.648 62.300 -0.020 0.000 1.081 623 V CB -1.028 30.828 31.823 0.054 0.000 0.686 623 V HN 0.597 8.824 8.190 0.241 0.107 0.468 624 K N 0.463 120.825 120.400 -0.063 0.000 2.026 624 K HA -0.412 3.864 4.320 -0.072 0.000 0.208 624 K C 2.078 178.604 176.600 -0.124 0.000 1.048 624 K CA 3.695 59.936 56.287 -0.077 0.000 0.929 624 K CB -0.243 32.228 32.500 -0.048 0.000 0.713 624 K HN -0.530 7.590 8.250 -0.020 0.117 0.439 625 E N -1.882 118.233 120.200 -0.141 0.000 2.051 625 E HA -0.263 3.999 4.350 -0.147 0.000 0.192 625 E C 2.611 179.124 176.600 -0.145 0.000 0.991 625 E CA 2.666 58.983 56.400 -0.138 0.000 0.799 625 E CB -0.209 29.440 29.700 -0.084 0.000 0.748 625 E HN -0.677 7.602 8.360 -0.135 0.000 0.449 626 A N 0.519 123.233 122.820 -0.176 0.000 1.858 626 A HA -0.383 4.016 4.320 0.132 0.000 0.216 626 A C 1.972 179.532 177.584 -0.040 0.000 1.190 626 A CA 3.327 55.329 52.037 -0.058 0.000 0.617 626 A CB -0.625 18.275 19.000 -0.166 0.000 0.827 626 A HN -0.498 7.464 8.150 -0.313 0.000 0.443 627 K N -3.857 116.492 120.400 -0.085 0.000 2.442 627 K HA -0.252 4.048 4.320 -0.033 0.000 0.200 627 K C 1.404 177.923 176.600 -0.136 0.000 1.045 627 K CA 2.023 58.266 56.287 -0.073 0.000 0.937 627 K CB -0.271 32.190 32.500 -0.064 0.000 0.757 627 K HN -0.225 7.964 8.250 -0.101 0.000 0.474 628 G N -3.080 105.562 108.800 -0.263 0.000 2.511 628 G HA2 -0.045 3.528 3.960 -0.644 0.000 0.217 628 G HA3 -0.045 3.728 3.960 -0.311 0.000 0.217 628 G C -0.178 174.371 174.900 -0.584 0.000 1.133 628 G CA 0.195 45.015 45.100 -0.467 0.000 0.792 628 G HN -0.603 7.329 8.290 -0.252 0.207 0.539 629 F N -0.846 119.074 119.950 -0.050 0.000 2.450 629 F HA 0.136 4.638 4.527 -0.042 0.000 0.332 629 F C -0.201 175.577 175.800 -0.036 0.000 1.093 629 F CA -0.766 57.205 58.000 -0.048 0.000 1.003 629 F CB 2.118 41.079 39.000 -0.065 0.000 1.151 629 F HN -0.351 7.683 8.300 -0.166 0.167 0.474 630 T N 1.138 115.791 114.554 0.165 0.000 3.065 630 T HA 0.048 4.435 4.350 0.063 0.000 0.252 630 T C 0.207 174.953 174.700 0.078 0.000 1.099 630 T CA 0.512 62.662 62.100 0.085 0.000 1.063 630 T CB 0.190 69.091 68.868 0.055 0.000 0.948 630 T HN 0.639 8.996 8.240 0.196 0.000 0.506 631 S N 0.232 115.986 115.700 0.090 0.000 2.573 631 S HA -0.192 4.296 4.470 0.030 0.000 0.277 631 S C -0.286 174.339 174.600 0.041 0.000 1.346 631 S CA 0.321 58.545 58.200 0.041 0.000 1.034 631 S CB 0.827 64.024 63.200 -0.005 0.000 0.879 631 S HN -0.730 7.618 8.310 0.142 0.047 0.528 632 E N 2.793 123.011 120.200 0.029 0.000 2.376 632 E HA -0.058 4.316 4.350 0.041 0.000 0.266 632 E C -1.520 175.101 176.600 0.035 0.000 1.009 632 E CA 0.832 57.253 56.400 0.034 0.000 0.902 632 E CB 0.873 30.591 29.700 0.029 0.000 0.972 632 E HN -0.335 8.039 8.360 0.022 0.000 0.439 633 I N 5.711 126.309 120.570 0.047 0.000 2.533 633 I HA 0.364 4.670 4.170 0.047 -0.109 0.290 633 I C -0.969 175.193 176.117 0.075 0.000 1.056 633 I CA -0.883 60.450 61.300 0.055 0.000 1.057 633 I CB 2.863 40.896 38.000 0.054 0.000 1.240 633 I HN 0.290 8.531 8.210 0.052 0.000 0.423 634 T N 8.142 122.744 114.554 0.079 0.000 2.893 634 T HA 0.576 5.096 4.350 0.090 -0.116 0.291 634 T C -1.478 173.282 174.700 0.101 0.000 1.028 634 T CA -1.424 60.726 62.100 0.083 0.000 0.995 634 T CB 2.691 71.593 68.868 0.057 0.000 1.051 634 T HN 0.975 9.151 8.240 0.073 0.108 0.470 635 V N 4.833 124.808 119.914 0.102 0.000 2.581 635 V HA 0.586 4.901 4.120 0.097 -0.136 0.303 635 V C -0.872 175.249 176.094 0.046 0.000 1.041 635 V CA -2.211 60.142 62.300 0.088 0.000 0.907 635 V CB 1.918 33.796 31.823 0.092 0.000 0.994 635 V HN 0.612 8.859 8.190 0.094 0.000 0.442 636 T N 8.371 122.942 114.554 0.028 0.000 2.881 636 T HA 0.430 4.909 4.350 0.016 -0.120 0.291 636 T C -1.722 172.979 174.700 0.001 0.000 0.990 636 T CA -0.558 61.550 62.100 0.014 0.000 0.976 636 T CB 1.510 70.385 68.868 0.011 0.000 0.970 636 T HN 0.761 9.019 8.240 0.029 0.000 0.438 637 S N 5.885 121.583 115.700 -0.003 0.000 2.672 637 S HA 0.380 4.844 4.470 -0.011 0.000 0.291 637 S C -0.802 173.794 174.600 -0.006 0.000 1.145 637 S CA -0.915 57.279 58.200 -0.010 0.000 1.013 637 S CB 2.113 65.302 63.200 -0.019 0.000 1.017 637 S HN 0.941 9.139 8.310 0.002 0.113 0.487 638 N N 7.939 126.635 118.700 -0.006 0.000 2.678 638 N HA -0.342 4.395 4.740 -0.005 0.000 0.268 638 N C 0.294 175.803 175.510 -0.002 0.000 1.010 638 N CA 0.685 53.733 53.050 -0.004 0.000 0.784 638 N CB -1.172 37.312 38.487 -0.004 0.000 0.905 638 N HN 0.838 9.213 8.380 -0.008 0.000 0.552 639 G N -6.598 102.201 108.800 -0.001 0.000 2.220 639 G HA2 -0.453 3.508 3.960 0.001 0.000 0.269 639 G HA3 -0.453 3.508 3.960 0.001 0.000 0.269 639 G C -0.692 174.210 174.900 0.004 0.000 0.977 639 G CA 0.322 45.423 45.100 0.001 0.000 0.634 639 G HN 0.198 8.487 8.290 -0.002 0.000 0.539 640 K N 2.930 123.333 120.400 0.005 0.000 2.307 640 K HA 0.288 4.614 4.320 0.011 0.000 0.263 640 K C -1.576 175.031 176.600 0.012 0.000 0.973 640 K CA -1.047 55.246 56.287 0.009 0.000 0.846 640 K CB 1.945 34.450 32.500 0.009 0.000 1.100 640 K HN -0.007 8.024 8.250 0.002 0.220 0.438 641 S N 4.153 119.864 115.700 0.019 0.000 2.513 641 S HA 0.892 5.523 4.470 0.024 -0.146 0.299 641 S C -1.273 173.349 174.600 0.037 0.000 1.087 641 S CA -1.242 56.974 58.200 0.026 0.000 1.012 641 S CB 2.929 66.144 63.200 0.026 0.000 1.044 641 S HN 0.396 8.718 8.310 0.019 0.000 0.485 642 A N 3.548 126.397 122.820 0.048 0.000 2.566 642 A HA 0.456 4.812 4.320 0.060 0.000 0.292 642 A C -2.127 175.507 177.584 0.084 0.000 1.112 642 A CA -1.101 50.974 52.037 0.063 0.000 0.707 642 A CB 2.998 22.036 19.000 0.063 0.000 1.302 642 A HN 0.406 8.585 8.150 0.049 0.000 0.409 643 S N -0.820 114.935 115.700 0.091 0.000 2.513 643 S HA 0.260 4.787 4.470 0.096 0.000 0.276 643 S C 1.313 175.990 174.600 0.129 0.000 1.254 643 S CA -0.645 57.615 58.200 0.100 0.000 1.053 643 S CB 1.086 64.338 63.200 0.086 0.000 0.958 643 S HN 0.231 8.593 8.310 0.088 0.000 0.491 644 A N 6.348 129.261 122.820 0.155 0.000 2.119 644 A HA -0.167 4.335 4.320 0.303 0.000 0.217 644 A C -0.085 177.563 177.584 0.106 0.000 1.153 644 A CA 2.370 54.531 52.037 0.207 0.000 0.692 644 A CB -0.092 19.023 19.000 0.192 0.000 0.799 644 A HN 0.217 8.451 8.150 0.139 0.000 0.458 645 K N -6.345 114.100 120.400 0.077 0.000 2.520 645 K HA -0.044 4.292 4.320 0.027 0.000 0.205 645 K C -1.168 175.469 176.600 0.061 0.000 1.035 645 K CA -0.257 56.059 56.287 0.049 0.000 1.188 645 K CB -0.832 31.695 32.500 0.045 0.000 0.894 645 K HN 0.126 8.375 8.250 0.085 0.052 0.497 646 S N 0.465 116.211 115.700 0.077 0.000 2.461 646 S HA 0.152 4.675 4.470 0.087 0.000 0.216 646 S C -1.116 173.511 174.600 0.045 0.000 1.201 646 S CA -0.982 57.273 58.200 0.092 0.000 1.171 646 S CB 1.398 64.685 63.200 0.145 0.000 1.169 646 S HN -0.504 7.637 8.310 0.091 0.224 0.456 647 L N 6.640 127.807 121.223 -0.094 0.000 2.083 647 L HA -0.258 4.061 4.340 -0.035 0.000 0.209 647 L C 0.783 177.580 176.870 -0.123 0.000 1.083 647 L CA 2.908 57.659 54.840 -0.148 0.000 0.752 647 L CB -0.134 41.747 42.059 -0.297 0.000 0.899 647 L HN 0.517 8.657 8.230 -0.151 0.000 0.433 648 F N -2.214 117.758 119.950 0.038 0.000 2.069 648 F HA -0.469 4.072 4.527 0.023 0.000 0.298 648 F C 1.613 177.430 175.800 0.027 0.000 1.113 648 F CA 3.370 61.387 58.000 0.027 0.000 1.214 648 F CB -0.667 38.346 39.000 0.023 0.000 0.978 648 F HN -0.306 7.748 8.300 -0.387 0.014 0.474 649 K N -2.553 117.989 120.400 0.236 0.000 2.062 649 K HA -0.240 4.158 4.320 0.129 0.000 0.205 649 K C 2.416 179.071 176.600 0.093 0.000 1.051 649 K CA 2.375 58.745 56.287 0.139 0.000 0.941 649 K CB -0.159 32.412 32.500 0.118 0.000 0.719 649 K HN -0.658 7.752 8.250 0.266 0.000 0.440 650 L N 0.459 121.730 121.223 0.080 0.000 1.990 650 L HA -0.451 3.914 4.340 0.043 0.000 0.213 650 L C 2.037 178.927 176.870 0.033 0.000 1.072 650 L CA 3.619 58.487 54.840 0.048 0.000 0.755 650 L CB -0.421 41.664 42.059 0.045 0.000 0.889 650 L HN 0.083 8.367 8.230 0.091 0.000 0.432 651 Q N -4.264 115.559 119.800 0.038 0.000 2.404 651 Q HA -0.304 4.046 4.340 0.018 0.000 0.214 651 Q C 1.579 177.598 176.000 0.032 0.000 0.992 651 Q CA 2.489 58.312 55.803 0.032 0.000 0.899 651 Q CB -0.476 28.291 28.738 0.048 0.000 0.921 651 Q HN -0.191 8.104 8.270 0.041 0.000 0.453 652 T N -5.538 109.040 114.554 0.040 0.000 3.113 652 T HA -0.079 4.288 4.350 0.029 0.000 0.256 652 T C 0.477 175.188 174.700 0.019 0.000 1.131 652 T CA 0.930 63.049 62.100 0.032 0.000 1.074 652 T CB 0.368 69.259 68.868 0.039 0.000 0.944 652 T HN -0.176 7.889 8.240 0.051 0.205 0.516 653 L N 2.690 123.920 121.223 0.012 0.000 2.260 653 L HA 0.175 4.517 4.340 0.003 0.000 0.289 653 L C -0.026 176.841 176.870 -0.005 0.000 1.057 653 L CA -0.849 53.991 54.840 -0.000 0.000 0.811 653 L CB -0.024 42.027 42.059 -0.013 0.000 1.184 653 L HN 0.414 8.468 8.230 0.015 0.185 0.429 654 G N 3.789 112.588 108.800 -0.001 0.000 2.588 654 G HA2 0.029 3.992 3.960 0.005 0.000 0.297 654 G HA3 0.029 3.995 3.960 0.010 0.000 0.297 654 G C -0.769 174.128 174.900 -0.006 0.000 0.874 654 G CA -0.185 44.916 45.100 0.003 0.000 1.607 654 G HN 0.415 8.705 8.290 0.000 0.000 0.486 655 L N 6.689 127.905 121.223 -0.012 0.000 2.314 655 L HA 0.267 4.585 4.340 -0.037 0.000 0.275 655 L C -0.610 176.248 176.870 -0.020 0.000 1.068 655 L CA -1.377 53.443 54.840 -0.034 0.000 0.894 655 L CB -1.004 41.009 42.059 -0.077 0.000 1.275 655 L HN -0.399 7.829 8.230 -0.003 0.000 0.432 656 T N -0.838 113.707 114.554 -0.015 0.000 2.849 656 T HA 0.205 4.552 4.350 -0.004 0.000 0.276 656 T C -0.367 174.310 174.700 -0.038 0.000 0.971 656 T CA -3.048 59.044 62.100 -0.013 0.000 0.949 656 T CB 1.944 70.814 68.868 0.004 0.000 1.093 656 T HN -0.364 7.867 8.240 -0.014 0.000 0.545 657 Q N 2.647 122.420 119.800 -0.045 0.000 2.263 657 Q HA -0.383 3.922 4.340 -0.058 0.000 0.270 657 Q C 0.410 176.391 176.000 -0.031 0.000 1.104 657 Q CA 1.553 57.327 55.803 -0.048 0.000 0.909 657 Q CB -0.699 28.008 28.738 -0.052 0.000 1.214 657 Q HN 0.279 8.526 8.270 -0.039 0.000 0.400 658 G N 7.340 116.123 108.800 -0.029 0.000 2.163 658 G HA2 -0.330 3.620 3.960 -0.017 0.000 0.213 658 G HA3 -0.330 3.654 3.960 -0.018 -0.035 0.213 658 G C -0.633 174.256 174.900 -0.019 0.000 0.991 658 G CA -0.347 44.741 45.100 -0.020 0.000 0.653 658 G HN 0.756 8.920 8.290 -0.035 0.106 0.518 659 T N 4.718 119.257 114.554 -0.025 0.000 2.739 659 T HA 0.096 4.436 4.350 -0.018 0.000 0.298 659 T C -0.631 174.055 174.700 -0.024 0.000 0.929 659 T CA 0.471 62.557 62.100 -0.023 0.000 1.014 659 T CB 0.017 68.868 68.868 -0.027 0.000 0.914 659 T HN -0.431 7.745 8.240 -0.031 0.046 0.509 660 V N 10.052 129.956 119.914 -0.017 0.000 2.439 660 V HA -0.125 4.154 4.120 -0.014 -0.167 0.271 660 V C -0.043 176.041 176.094 -0.016 0.000 1.040 660 V CA 0.555 62.846 62.300 -0.014 0.000 1.002 660 V CB -0.766 31.051 31.823 -0.010 0.000 1.000 660 V HN 0.366 8.547 8.190 -0.015 0.000 0.477 661 V N 4.874 124.778 119.914 -0.018 0.000 3.234 661 V HA 0.644 4.828 4.120 -0.017 -0.074 0.317 661 V C -0.930 175.163 176.094 -0.002 0.000 1.147 661 V CA -2.936 59.354 62.300 -0.017 0.000 1.037 661 V CB 3.213 35.014 31.823 -0.038 0.000 1.148 661 V HN -0.213 7.966 8.190 -0.017 0.000 0.455 662 T N 1.455 116.012 114.554 0.005 0.000 2.879 662 T HA 0.566 5.131 4.350 0.017 -0.206 0.290 662 T C -1.069 173.655 174.700 0.040 0.000 0.993 662 T CA -0.760 61.348 62.100 0.014 0.000 0.975 662 T CB 2.030 70.896 68.868 -0.003 0.000 0.981 662 T HN -0.005 8.236 8.240 0.003 0.000 0.439 663 I N 8.357 128.966 120.570 0.066 0.000 2.312 663 I HA 0.305 4.673 4.170 0.115 -0.129 0.290 663 I C -1.562 174.603 176.117 0.081 0.000 1.008 663 I CA -0.695 60.669 61.300 0.106 0.000 1.226 663 I CB 1.073 39.169 38.000 0.160 0.000 1.371 663 I HN 0.710 8.957 8.210 0.062 0.000 0.468 664 S N 7.253 122.994 115.700 0.069 0.000 2.473 664 S HA 0.855 5.529 4.470 0.051 -0.174 0.307 664 S C -1.482 173.152 174.600 0.058 0.000 1.094 664 S CA -2.230 56.000 58.200 0.050 0.000 1.070 664 S CB 2.207 65.420 63.200 0.022 0.000 1.019 664 S HN 0.699 9.055 8.310 0.075 0.000 0.480 665 A N 1.625 124.481 122.820 0.061 0.000 2.572 665 A HA 0.657 5.096 4.320 0.037 -0.097 0.295 665 A C -2.846 174.759 177.584 0.035 0.000 1.072 665 A CA -0.793 51.267 52.037 0.038 0.000 0.691 665 A CB 4.261 23.267 19.000 0.010 0.000 1.291 665 A HN 0.374 8.574 8.150 0.083 0.000 0.404 666 E N 0.981 121.193 120.200 0.020 0.000 2.287 666 E HA 0.379 4.991 4.350 0.020 -0.250 0.274 666 E C -0.938 175.664 176.600 0.004 0.000 0.896 666 E CA -1.548 54.861 56.400 0.016 0.000 0.788 666 E CB 3.095 32.809 29.700 0.022 0.000 1.244 666 E HN -0.069 8.302 8.360 0.018 0.000 0.408 667 G N 5.663 114.458 108.800 -0.008 0.000 2.351 667 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.279 667 G HA3 -0.122 3.838 3.960 0.000 0.000 0.279 667 G C -1.886 173.000 174.900 -0.023 0.000 1.297 667 G CA 0.190 45.286 45.100 -0.007 0.000 0.886 667 G HN -0.105 8.649 8.290 -0.013 -0.472 0.493 668 E N -0.430 119.763 120.200 -0.012 0.000 2.051 668 E HA -0.231 4.108 4.350 -0.018 0.000 0.192 668 E C 0.004 176.573 176.600 -0.051 0.000 0.991 668 E CA 2.762 59.152 56.400 -0.017 0.000 0.799 668 E CB 0.141 29.846 29.700 0.010 0.000 0.748 668 E HN 0.215 8.576 8.360 0.002 0.000 0.449 669 D N -3.341 117.015 120.400 -0.073 0.000 2.402 669 D HA 0.269 4.797 4.640 -0.187 0.000 0.216 669 D C 0.820 176.911 176.300 -0.349 0.000 1.128 669 D CA 0.262 54.136 54.000 -0.210 0.000 0.833 669 D CB -0.902 39.788 40.800 -0.184 0.000 0.971 669 D HN 0.126 8.476 8.370 -0.033 0.000 0.503 670 E N -1.113 118.961 120.200 -0.210 0.000 2.208 670 E HA -0.446 3.792 4.350 -0.185 0.000 0.202 670 E C 1.427 177.874 176.600 -0.254 0.000 1.014 670 E CA 2.888 59.177 56.400 -0.185 0.000 0.819 670 E CB -0.820 28.837 29.700 -0.072 0.000 0.735 670 E HN -0.368 7.739 8.360 -0.130 0.175 0.469 671 Q N -0.998 118.628 119.800 -0.291 0.000 2.079 671 Q HA -0.305 3.783 4.340 -0.421 0.000 0.200 671 Q C 2.292 178.019 176.000 -0.456 0.000 0.974 671 Q CA 2.773 58.350 55.803 -0.376 0.000 0.840 671 Q CB -0.234 28.304 28.738 -0.334 0.000 0.898 671 Q HN 0.219 8.316 8.270 -0.248 0.024 0.430 672 K N 0.101 120.161 120.400 -0.568 0.000 2.001 672 K HA -0.278 3.594 4.320 -0.747 0.000 0.208 672 K C 2.269 178.317 176.600 -0.921 0.000 1.048 672 K CA 3.249 59.034 56.287 -0.836 0.000 0.932 672 K CB -0.319 31.630 32.500 -0.918 0.000 0.715 672 K HN -0.276 7.579 8.250 -0.524 0.080 0.437 673 A N -1.094 121.104 122.820 -1.037 0.000 1.958 673 A HA -0.253 3.691 4.320 -0.626 0.000 0.221 673 A C 2.511 179.942 177.584 -0.254 0.000 1.178 673 A CA 3.102 54.742 52.037 -0.662 0.000 0.642 673 A CB -0.781 17.921 19.000 -0.496 0.000 0.816 673 A HN -0.250 7.187 8.150 -1.189 0.000 0.453 674 V N -2.513 117.277 119.914 -0.206 0.000 2.535 674 V HA -0.384 3.763 4.120 0.044 0.000 0.246 674 V C 2.209 178.301 176.094 -0.004 0.000 1.045 674 V CA 3.696 65.986 62.300 -0.018 0.000 1.058 674 V CB -0.488 31.402 31.823 0.111 0.000 0.689 674 V HN -0.637 7.357 8.190 -0.295 0.019 0.461 675 E N 0.574 120.710 120.200 -0.107 0.000 2.106 675 E HA -0.298 4.079 4.350 0.045 0.000 0.192 675 E C 2.516 179.251 176.600 0.226 0.000 0.984 675 E CA 3.228 59.639 56.400 0.019 0.000 0.806 675 E CB 0.051 29.726 29.700 -0.041 0.000 0.750 675 E HN -0.655 7.477 8.360 -0.251 0.077 0.458 676 H N -0.805 118.254 119.070 -0.018 0.000 2.355 676 H HA 0.006 4.584 4.556 0.036 0.000 0.303 676 H C 2.298 177.662 175.328 0.059 0.000 1.061 676 H CA 1.427 57.497 56.048 0.036 0.000 1.368 676 H CB -0.113 29.701 29.762 0.088 0.000 1.412 676 H HN 0.387 8.611 8.280 -0.093 0.000 0.523 677 L N -1.403 119.932 121.223 0.186 0.000 2.079 677 L HA -0.365 4.071 4.340 0.160 0.000 0.210 677 L C 1.789 178.790 176.870 0.218 0.000 1.081 677 L CA 3.131 58.076 54.840 0.176 0.000 0.752 677 L CB -0.635 41.503 42.059 0.131 0.000 0.896 677 L HN -0.387 7.921 8.230 0.130 0.000 0.433 678 V N -0.837 119.179 119.914 0.170 0.000 2.343 678 V HA -0.447 3.764 4.120 0.151 0.000 0.247 678 V C 1.709 177.876 176.094 0.121 0.000 1.051 678 V CA 3.950 66.337 62.300 0.144 0.000 1.036 678 V CB -0.623 31.275 31.823 0.125 0.000 0.654 678 V HN -0.305 7.963 8.190 0.148 0.011 0.451 679 K N -0.212 120.258 120.400 0.115 0.000 1.991 679 K HA -0.255 4.105 4.320 0.067 0.000 0.207 679 K C 2.680 179.331 176.600 0.085 0.000 1.045 679 K CA 3.028 59.364 56.287 0.081 0.000 0.937 679 K CB -0.153 32.381 32.500 0.057 0.000 0.720 679 K HN -0.878 7.376 8.250 0.133 0.076 0.438 680 L N -1.629 119.657 121.223 0.105 0.000 2.129 680 L HA -0.350 4.036 4.340 0.076 0.000 0.212 680 L C 2.787 179.744 176.870 0.145 0.000 1.087 680 L CA 3.041 57.949 54.840 0.113 0.000 0.757 680 L CB -0.242 41.895 42.059 0.131 0.000 0.896 680 L HN 0.467 8.666 8.230 0.115 0.099 0.434 681 M N -1.215 118.492 119.600 0.178 0.000 2.200 681 M HA -0.241 4.326 4.480 0.145 0.000 0.265 681 M C 1.845 178.186 176.300 0.069 0.000 1.066 681 M CA 2.296 57.681 55.300 0.142 0.000 1.127 681 M CB -0.146 32.543 32.600 0.149 0.000 1.379 681 M HN 0.220 8.400 8.290 0.185 0.221 0.420 682 A N -2.934 119.926 122.820 0.066 0.000 2.208 682 A HA 0.004 4.339 4.320 0.026 0.000 0.209 682 A C 0.338 177.940 177.584 0.031 0.000 1.161 682 A CA 1.447 53.507 52.037 0.039 0.000 0.782 682 A CB -0.249 18.775 19.000 0.040 0.000 0.816 682 A HN -0.246 7.860 8.150 0.085 0.095 0.477 683 E N -3.043 117.180 120.200 0.039 0.000 2.526 683 E HA 0.049 4.410 4.350 0.018 0.000 0.208 683 E C -0.627 175.987 176.600 0.023 0.000 0.997 683 E CA -0.841 55.575 56.400 0.026 0.000 0.961 683 E CB 1.244 30.960 29.700 0.026 0.000 1.030 683 E HN -0.184 8.014 8.360 0.057 0.196 0.483 684 L N 0.267 121.508 121.223 0.029 0.000 2.331 684 L HA 0.010 4.364 4.340 0.022 0.000 0.278 684 L C -0.509 176.359 176.870 -0.003 0.000 1.106 684 L CA 0.049 54.901 54.840 0.020 0.000 0.824 684 L CB 0.449 42.527 42.059 0.032 0.000 1.142 684 L HN -0.765 7.487 8.230 0.037 0.000 0.443 685 E N 0.000 120.195 120.200 -0.008 0.000 2.725 685 E HA 0.000 4.335 4.350 -0.026 0.000 0.291 685 E CA 0.000 56.387 56.400 -0.021 0.000 0.976 685 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 685 E HN 0.000 8.359 8.360 -0.001 0.000 0.440