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 2kz7_1_C DATA FIRST_RESID 601 DATA SEQUENCE GSWGCVRQEK RSSGLISELP SEEGRRLEHF TKLRPKRNKK QQPTQAAVCT DATA SEQUENCE ISILPQDGEQ NGLMGRVDEG VDEFFTKKVT GC 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 601 G HA3 0.000 4.018 3.960 0.096 0.000 0.244 601 G C 0.000 175.034 174.900 0.223 0.000 0.946 601 G CA 0.000 45.179 45.100 0.132 0.000 0.502 602 S N 0.652 116.480 115.700 0.212 0.000 2.568 602 S HA 0.407 5.056 4.470 0.298 0.000 0.293 602 S C -1.556 173.231 174.600 0.312 0.000 1.089 602 S CA -0.324 58.001 58.200 0.209 0.000 0.945 602 S CB 1.181 64.383 63.200 0.003 0.000 1.077 602 S HN -0.100 8.305 8.310 0.157 0.000 0.485 603 W N 0.974 122.276 121.300 0.002 0.000 3.083 603 W HA 0.156 4.817 4.660 0.002 0.000 0.333 603 W C -1.740 174.780 176.519 0.002 0.000 1.217 603 W CA -0.744 56.602 57.345 0.002 0.000 1.170 603 W CB 0.694 30.155 29.460 0.002 0.000 1.437 603 W HN 0.070 8.047 8.180 -0.339 0.000 0.557 604 G N 1.488 110.312 108.800 0.040 0.000 1.950 604 G HA2 -0.198 3.758 3.960 -0.008 0.000 0.231 604 G HA3 -0.198 3.655 3.960 -0.179 0.000 0.231 604 G C -1.035 173.875 174.900 0.017 0.000 1.685 604 G CA -0.089 44.977 45.100 -0.055 0.000 0.922 604 G HN 0.001 8.403 8.290 0.187 0.000 0.717 605 C N 3.535 122.863 119.300 0.046 0.000 2.432 605 C HA -0.041 4.445 4.460 0.044 0.000 0.277 605 C C -0.000 174.996 174.990 0.011 0.000 1.249 605 C CA 0.952 59.992 59.018 0.037 0.000 1.725 605 C CB 0.266 28.033 27.740 0.044 0.000 2.028 605 C HN 0.140 8.411 8.230 0.068 0.000 0.477 606 V N -3.084 116.829 119.914 -0.002 0.000 3.103 606 V HA 0.197 4.308 4.120 -0.016 0.000 0.250 606 V C 0.041 176.120 176.094 -0.025 0.000 1.749 606 V CA 1.287 63.580 62.300 -0.012 0.000 1.013 606 V CB -0.389 31.432 31.823 -0.003 0.000 0.930 606 V HN -0.461 7.729 8.190 -0.000 0.000 0.384 607 R N 1.117 121.603 120.500 -0.023 0.000 2.092 607 R HA -0.135 4.189 4.340 -0.026 0.000 0.231 607 R C -0.349 175.912 176.300 -0.064 0.000 1.119 607 R CA 0.672 56.753 56.100 -0.032 0.000 0.970 607 R CB -0.309 29.980 30.300 -0.018 0.000 0.864 607 R HN -0.120 8.144 8.270 -0.011 0.000 0.440 608 Q N -2.400 117.340 119.800 -0.100 0.000 2.474 608 Q HA -0.261 3.935 4.340 -0.241 0.000 0.282 608 Q C -0.464 175.429 176.000 -0.178 0.000 1.323 608 Q CA 0.419 56.122 55.803 -0.168 0.000 0.820 608 Q CB -1.470 27.191 28.738 -0.128 0.000 0.914 608 Q HN -0.128 8.091 8.270 -0.085 0.000 0.304 609 E N 3.513 123.557 120.200 -0.261 0.000 2.072 609 E HA -0.239 4.039 4.350 -0.119 0.000 0.191 609 E C -0.015 176.470 176.600 -0.192 0.000 0.985 609 E CA 1.772 58.051 56.400 -0.202 0.000 0.801 609 E CB 0.403 29.969 29.700 -0.222 0.000 0.750 609 E HN 0.476 8.608 8.360 -0.380 0.000 0.452 610 K N -1.326 118.912 120.400 -0.270 0.000 2.185 610 K HA 0.031 4.263 4.320 -0.147 0.000 0.271 610 K C -0.269 176.249 176.600 -0.136 0.000 1.013 610 K CA -0.599 55.572 56.287 -0.194 0.000 0.943 610 K CB 0.491 32.852 32.500 -0.232 0.000 0.998 610 K HN 0.029 8.042 8.250 -0.395 0.000 0.468 611 R N 2.639 123.084 120.500 -0.092 0.000 2.609 611 R HA -0.089 4.210 4.340 -0.068 0.000 0.271 611 R C -0.516 175.746 176.300 -0.065 0.000 1.403 611 R CA 0.652 56.711 56.100 -0.068 0.000 1.138 611 R CB -1.783 28.488 30.300 -0.048 0.000 1.142 611 R HN 0.386 8.606 8.270 -0.083 0.000 0.559 612 S N 2.910 118.567 115.700 -0.071 0.000 2.588 612 S HA 0.259 4.700 4.470 -0.047 0.000 0.269 612 S C -0.473 174.094 174.600 -0.055 0.000 1.157 612 S CA -1.393 56.771 58.200 -0.060 0.000 0.824 612 S CB 2.281 65.440 63.200 -0.069 0.000 1.126 612 S HN -0.403 7.859 8.310 -0.080 0.000 0.464 613 S N 0.524 116.199 115.700 -0.041 0.000 2.368 613 S HA -0.168 4.283 4.470 -0.032 0.000 0.225 613 S C 0.109 174.686 174.600 -0.039 0.000 1.030 613 S CA 1.578 59.758 58.200 -0.034 0.000 0.999 613 S CB -0.244 62.941 63.200 -0.024 0.000 0.844 613 S HN 0.361 8.650 8.310 -0.037 0.000 0.459 614 G N 0.275 109.049 108.800 -0.043 0.000 2.369 614 G HA2 -0.172 3.764 3.960 -0.040 0.000 0.286 614 G HA3 -0.172 3.750 3.960 -0.063 0.000 0.286 614 G C -0.494 174.389 174.900 -0.028 0.000 0.938 614 G CA 0.479 45.552 45.100 -0.045 0.000 1.271 614 G HN -0.261 8.003 8.290 -0.043 0.000 0.488 615 L N -1.634 119.578 121.223 -0.018 0.000 2.591 615 L HA 0.004 4.337 4.340 -0.012 0.000 0.228 615 L C 0.613 177.481 176.870 -0.003 0.000 1.133 615 L CA -0.095 54.739 54.840 -0.010 0.000 0.880 615 L CB -0.070 41.984 42.059 -0.008 0.000 1.033 615 L HN -0.299 7.920 8.230 -0.017 0.000 0.450 616 I N -3.425 117.145 120.570 -0.001 0.000 2.428 616 I HA 0.085 4.260 4.170 0.009 0.000 0.289 616 I C -0.935 175.191 176.117 0.014 0.000 1.019 616 I CA 0.165 61.470 61.300 0.009 0.000 1.351 616 I CB 0.463 38.471 38.000 0.013 0.000 1.412 616 I HN -0.616 7.518 8.210 -0.006 0.072 0.513 617 S N 3.735 119.446 115.700 0.019 0.000 3.636 617 S HA 0.148 4.638 4.470 0.033 0.000 0.304 617 S C -0.657 173.957 174.600 0.024 0.000 1.165 617 S CA -0.310 57.904 58.200 0.024 0.000 1.244 617 S CB 1.683 64.895 63.200 0.019 0.000 1.621 617 S HN -0.176 8.144 8.310 0.017 0.000 0.537 618 E N 1.726 121.939 120.200 0.023 0.000 2.481 618 E HA -0.155 4.208 4.350 0.022 0.000 0.195 618 E C 0.196 176.806 176.600 0.017 0.000 1.047 618 E CA 1.373 57.786 56.400 0.021 0.000 0.867 618 E CB -0.428 29.285 29.700 0.021 0.000 0.858 618 E HN 0.253 8.627 8.360 0.023 0.000 0.513 619 L N 0.443 121.675 121.223 0.015 0.000 1.990 619 L HA -0.118 4.229 4.340 0.012 0.000 0.213 619 L C -1.116 175.762 176.870 0.014 0.000 1.072 619 L CA 2.492 57.340 54.840 0.013 0.000 0.755 619 L CB -2.561 39.505 42.059 0.011 0.000 0.889 619 L HN -0.308 7.863 8.230 0.016 0.069 0.432 620 P HA -0.186 4.242 4.420 0.014 0.000 0.180 620 P C -0.930 176.380 177.300 0.016 0.000 1.169 620 P CA 1.350 64.459 63.100 0.015 0.000 1.228 620 P CB -1.581 30.129 31.700 0.016 0.000 1.668 621 S N -1.109 114.600 115.700 0.015 0.000 2.436 621 S HA 0.034 4.514 4.470 0.017 0.000 0.207 621 S C -0.201 174.409 174.600 0.016 0.000 0.847 621 S CA 0.922 59.131 58.200 0.016 0.000 1.623 621 S CB 0.870 64.079 63.200 0.015 0.000 1.267 621 S HN 0.344 8.642 8.310 0.015 0.021 0.591 622 E N 2.153 122.363 120.200 0.015 0.000 2.207 622 E HA 0.010 4.370 4.350 0.016 0.000 0.197 622 E C -0.614 175.997 176.600 0.018 0.000 0.914 622 E CA 0.264 56.674 56.400 0.015 0.000 0.914 622 E CB 0.763 30.471 29.700 0.013 0.000 0.893 622 E HN -0.373 7.996 8.360 0.015 0.000 0.479 623 E N -2.493 117.717 120.200 0.016 0.000 9.212 623 E HA -0.222 4.136 4.350 0.014 0.000 0.380 623 E C -0.447 176.163 176.600 0.017 0.000 1.429 623 E CA 0.447 56.857 56.400 0.017 0.000 2.482 623 E CB 0.155 29.868 29.700 0.021 0.000 1.064 623 E HN 0.125 8.494 8.360 0.014 0.000 0.415 624 G N -2.428 106.382 108.800 0.016 0.000 3.126 624 G HA2 0.021 3.990 3.960 0.015 0.000 0.224 624 G HA3 0.021 3.987 3.960 0.009 0.000 0.224 624 G C -1.039 173.875 174.900 0.022 0.000 1.142 624 G CA -0.248 44.861 45.100 0.015 0.000 0.759 624 G HN 0.425 8.724 8.290 0.014 0.000 0.550 625 R N -2.840 117.679 120.500 0.031 0.000 1.113 625 R HA -0.484 3.895 4.340 0.064 0.000 0.421 625 R C -0.830 175.492 176.300 0.038 0.000 1.359 625 R CA 0.656 56.788 56.100 0.054 0.000 1.299 625 R CB -1.506 28.835 30.300 0.068 0.000 3.643 625 R HN -0.233 7.992 8.270 0.029 0.062 0.496 626 R N 2.336 122.860 120.500 0.041 0.000 2.265 626 R HA 0.093 4.395 4.340 -0.063 0.000 0.314 626 R C -0.391 175.792 176.300 -0.196 0.000 1.053 626 R CA -0.404 55.659 56.100 -0.062 0.000 0.931 626 R CB 0.566 30.818 30.300 -0.081 0.000 1.024 626 R HN 0.174 8.497 8.270 0.088 0.000 0.457 627 L N 5.274 126.375 121.223 -0.203 0.000 2.046 627 L HA -0.194 4.096 4.340 -0.083 0.000 0.208 627 L C 0.853 177.351 176.870 -0.619 0.000 1.077 627 L CA 2.140 56.836 54.840 -0.240 0.000 0.747 627 L CB 0.550 42.540 42.059 -0.115 0.000 0.896 627 L HN 0.455 8.604 8.230 -0.136 0.000 0.432 628 E N -0.953 118.925 120.200 -0.535 0.000 2.442 628 E HA -0.197 3.946 4.350 -0.346 0.000 0.262 628 E C -0.868 175.200 176.600 -0.886 0.000 1.004 628 E CA 1.028 57.120 56.400 -0.513 0.000 0.928 628 E CB 0.266 29.772 29.700 -0.322 0.000 0.937 628 E HN -0.257 7.886 8.360 -0.361 0.000 0.446 629 H N 2.364 121.356 119.070 -0.129 0.000 3.017 629 H HA 0.158 4.630 4.556 -0.140 0.000 0.346 629 H C 0.400 175.631 175.328 -0.160 0.000 1.286 629 H CA -1.179 54.804 56.048 -0.109 0.000 1.120 629 H CB 1.969 31.741 29.762 0.017 0.000 1.860 629 H HN 0.223 8.379 8.280 -0.208 0.000 0.542 630 F N 0.150 120.189 119.950 0.149 0.000 2.186 630 F HA -0.309 4.251 4.527 0.056 0.000 0.299 630 F C 1.541 177.379 175.800 0.063 0.000 1.090 630 F CA 2.437 60.481 58.000 0.075 0.000 1.307 630 F CB 0.367 39.399 39.000 0.052 0.000 1.019 630 F HN 0.364 8.949 8.300 0.476 0.000 0.489 631 T N -3.983 110.722 114.554 0.252 0.000 13.097 631 T HA -0.501 3.922 4.350 0.122 0.000 0.418 631 T C 0.059 174.831 174.700 0.120 0.000 1.446 631 T CA 2.106 64.293 62.100 0.146 0.000 2.371 631 T CB -0.672 68.258 68.868 0.104 0.000 2.810 631 T HN 0.310 8.717 8.240 0.297 0.012 0.655 632 K N 1.409 121.888 120.400 0.131 0.000 2.756 632 K HA 0.196 4.557 4.320 0.069 0.000 0.218 632 K C -0.694 175.967 176.600 0.102 0.000 1.057 632 K CA -0.701 55.641 56.287 0.090 0.000 1.056 632 K CB 0.790 33.328 32.500 0.062 0.000 1.235 632 K HN 0.220 8.489 8.250 0.158 0.075 0.547 633 L N 0.953 122.227 121.223 0.084 0.000 2.056 633 L HA -0.186 4.224 4.340 0.116 0.000 0.207 633 L C -0.410 176.471 176.870 0.019 0.000 1.078 633 L CA 1.975 56.840 54.840 0.041 0.000 0.749 633 L CB 0.522 42.519 42.059 -0.102 0.000 0.901 633 L HN 0.223 8.493 8.230 0.067 0.000 0.433 634 R N -6.175 114.329 120.500 0.007 0.000 2.781 634 R HA 0.274 4.621 4.340 0.011 0.000 0.269 634 R C -2.650 173.654 176.300 0.007 0.000 1.025 634 R CA -3.160 52.943 56.100 0.004 0.000 0.914 634 R CB -0.749 29.544 30.300 -0.012 0.000 1.236 634 R HN -0.548 7.725 8.270 0.005 0.000 0.465 635 P HA 0.082 4.508 4.420 0.010 0.000 0.279 635 P C -1.223 176.078 177.300 0.002 0.000 1.318 635 P CA -0.295 62.808 63.100 0.006 0.000 0.819 635 P CB -0.079 31.625 31.700 0.006 0.000 0.927 636 K N 3.506 123.907 120.400 0.002 0.000 2.594 636 K HA 0.107 4.427 4.320 -0.001 0.000 0.274 636 K C -1.043 175.556 176.600 -0.001 0.000 1.025 636 K CA 0.654 56.940 56.287 -0.001 0.000 1.010 636 K CB 1.761 34.258 32.500 -0.006 0.000 1.377 636 K HN -0.021 8.232 8.250 0.005 0.000 0.429 637 R N 1.063 121.562 120.500 -0.000 0.000 3.359 637 R HA 0.011 4.350 4.340 -0.001 0.000 0.098 637 R C -0.879 175.421 176.300 -0.001 0.000 0.779 637 R CA -0.046 56.054 56.100 -0.000 0.000 1.967 637 R CB 0.320 30.622 30.300 0.003 0.000 1.617 637 R HN 0.348 8.617 8.270 -0.000 0.000 0.469 638 N N 3.001 121.701 118.700 -0.000 0.000 2.699 638 N HA -0.129 4.611 4.740 0.000 0.000 0.256 638 N C -1.298 174.212 175.510 -0.000 0.000 0.993 638 N CA 0.779 53.829 53.050 -0.000 0.000 0.759 638 N CB -0.996 37.490 38.487 -0.002 0.000 0.906 638 N HN 0.113 8.493 8.380 0.001 0.000 0.541 639 K N -2.296 118.104 120.400 0.000 0.000 2.451 639 K HA -0.237 4.083 4.320 -0.000 0.000 0.280 639 K C -0.508 176.092 176.600 0.000 0.000 1.020 639 K CA 0.941 57.229 56.287 0.000 0.000 1.008 639 K CB 0.434 32.935 32.500 0.001 0.000 0.917 639 K HN -0.141 8.109 8.250 0.001 0.000 0.478 640 K N 1.613 122.013 120.400 -0.000 0.000 2.152 640 K HA 0.151 4.471 4.320 0.000 0.000 0.257 640 K C -0.946 175.654 176.600 -0.000 0.000 0.961 640 K CA -0.758 55.529 56.287 -0.000 0.000 0.816 640 K CB 1.709 34.208 32.500 -0.001 0.000 1.501 640 K HN 0.073 8.323 8.250 -0.001 0.000 0.417 641 Q N 0.546 120.346 119.800 -0.000 0.000 2.199 641 Q HA 0.180 4.520 4.340 -0.000 0.000 0.205 641 Q C -0.674 175.326 176.000 -0.001 0.000 1.001 641 Q CA -0.186 55.616 55.803 -0.001 0.000 1.019 641 Q CB 1.135 29.873 28.738 -0.000 0.000 1.132 641 Q HN 0.007 8.277 8.270 -0.000 0.000 0.530 642 Q N -1.168 118.632 119.800 -0.001 0.000 1.920 642 Q HA 0.064 4.403 4.340 -0.001 0.000 0.150 642 Q C -2.314 173.686 176.000 -0.001 0.000 0.666 642 Q CA 0.300 56.102 55.803 -0.001 0.000 0.856 642 Q CB -0.830 27.907 28.738 -0.002 0.000 1.103 642 Q HN 0.419 8.689 8.270 -0.001 0.000 0.309 643 P HA -0.144 4.276 4.420 -0.001 0.000 0.251 643 P C -0.693 176.606 177.300 -0.001 0.000 1.154 643 P CA 1.610 64.710 63.100 -0.001 0.000 0.805 643 P CB -0.314 31.385 31.700 -0.001 0.000 0.759 644 T N 2.572 117.125 114.554 -0.001 0.000 3.418 644 T HA -0.062 4.288 4.350 -0.000 0.000 0.282 644 T C -0.783 173.917 174.700 -0.001 0.000 0.863 644 T CA 0.158 62.258 62.100 -0.001 0.000 0.823 644 T CB 0.743 69.610 68.868 -0.001 0.000 1.239 644 T HN 0.228 8.468 8.240 -0.001 0.000 0.766 645 Q N -0.171 119.629 119.800 -0.001 0.000 2.449 645 Q HA -0.395 3.944 4.340 -0.001 0.000 0.351 645 Q C -1.591 174.409 176.000 -0.001 0.000 1.456 645 Q CA 0.620 56.423 55.803 -0.001 0.000 0.951 645 Q CB -1.391 27.347 28.738 -0.001 0.000 1.153 645 Q HN 0.312 8.581 8.270 -0.001 0.000 0.341 646 A N 0.609 123.428 122.820 -0.001 0.000 2.590 646 A HA 0.130 4.449 4.320 -0.001 0.000 0.296 646 A C -2.346 175.238 177.584 -0.001 0.000 1.050 646 A CA -0.083 51.953 52.037 -0.001 0.000 0.697 646 A CB 1.506 20.506 19.000 -0.001 0.000 1.277 646 A HN 0.171 8.321 8.150 -0.001 0.000 0.411 647 A N 1.805 124.625 122.820 -0.001 0.000 2.171 647 A HA 0.240 4.560 4.320 -0.001 0.000 0.303 647 A C -1.836 175.748 177.584 -0.001 0.000 1.009 647 A CA 0.311 52.348 52.037 -0.001 0.000 1.015 647 A CB 0.916 19.915 19.000 -0.001 0.000 1.372 647 A HN 0.071 8.220 8.150 -0.001 0.000 0.355 648 V N 1.865 121.778 119.914 -0.001 0.000 2.638 648 V HA 0.358 4.478 4.120 -0.001 0.000 0.306 648 V C -0.828 175.266 176.094 -0.001 0.000 1.052 648 V CA 0.073 62.372 62.300 -0.001 0.000 0.885 648 V CB 1.662 33.485 31.823 -0.001 0.000 0.999 648 V HN 0.288 8.477 8.190 -0.001 0.000 0.424 649 C N 5.202 124.501 119.300 -0.001 0.000 3.409 649 C HA 0.059 4.519 4.460 -0.001 0.000 0.297 649 C C -1.244 173.745 174.990 -0.001 0.000 2.229 649 C CA -0.213 58.805 59.018 -0.001 0.000 1.497 649 C CB 0.416 28.155 27.740 -0.001 0.000 1.699 649 C HN 0.475 8.705 8.230 -0.001 0.000 0.615 650 T N 0.992 115.546 114.554 -0.001 0.000 0.541 650 T HA -0.123 4.227 4.350 -0.001 0.000 0.774 650 T C -0.567 174.132 174.700 -0.001 0.000 0.992 650 T CA 0.930 63.030 62.100 -0.001 0.000 4.077 650 T CB 0.349 69.217 68.868 -0.001 0.000 2.303 650 T HN -0.418 7.821 8.240 -0.001 0.000 0.398 651 I N 0.955 121.525 120.570 -0.001 0.000 6.378 651 I HA -0.029 4.141 4.170 -0.001 0.000 0.156 651 I C 0.750 176.866 176.117 -0.001 0.000 1.051 651 I CA 0.283 61.582 61.300 -0.001 0.000 1.450 651 I CB -0.577 37.422 38.000 -0.001 0.000 1.398 651 I HN 0.095 8.304 8.210 -0.001 0.000 0.602 652 S N -1.375 114.325 115.700 -0.001 0.000 4.098 652 S HA 0.065 4.535 4.470 -0.000 0.000 0.193 652 S C -0.309 174.290 174.600 -0.000 0.000 1.049 652 S CA 0.287 58.487 58.200 -0.001 0.000 1.034 652 S CB 0.773 63.973 63.200 -0.001 0.000 1.380 652 S HN -0.145 8.164 8.310 -0.001 0.000 0.629 653 I N -3.225 117.345 120.570 -0.000 0.000 2.647 653 I HA 0.363 4.533 4.170 -0.000 0.000 0.295 653 I C -1.645 174.472 176.117 -0.001 0.000 1.078 653 I CA -0.382 60.918 61.300 -0.000 0.000 1.048 653 I CB 1.422 39.422 38.000 -0.000 0.000 1.239 653 I HN -0.266 7.943 8.210 -0.001 0.000 0.421 654 L N 1.581 122.804 121.223 -0.001 0.000 1.728 654 L HA 0.134 4.473 4.340 -0.001 0.000 0.193 654 L C -2.128 174.742 176.870 -0.001 0.000 1.247 654 L CA 0.516 55.356 54.840 -0.001 0.000 1.304 654 L CB -0.442 41.617 42.059 -0.001 0.000 2.616 654 L HN 0.266 8.496 8.230 -0.000 0.000 0.504 655 P HA 0.229 4.648 4.420 -0.001 0.000 0.277 655 P C -0.942 176.358 177.300 -0.000 0.000 1.240 655 P CA -0.711 62.389 63.100 -0.000 0.000 0.798 655 P CB 0.165 31.865 31.700 -0.000 0.000 0.979 656 Q N 0.628 120.428 119.800 -0.000 0.000 3.159 656 Q HA -0.306 4.034 4.340 -0.000 0.000 0.197 656 Q C -0.354 175.646 176.000 0.000 0.000 1.171 656 Q CA 0.039 55.842 55.803 -0.000 0.000 1.232 656 Q CB 0.417 29.155 28.738 -0.000 0.000 1.363 656 Q HN -0.011 8.258 8.270 -0.000 0.000 0.699 657 D N 0.440 120.840 120.400 0.000 0.000 2.402 657 D HA -0.109 4.532 4.640 0.001 0.000 0.235 657 D C -0.662 175.639 176.300 0.001 0.000 1.226 657 D CA 0.052 54.053 54.000 0.001 0.000 0.918 657 D CB -1.228 39.572 40.800 0.001 0.000 1.043 657 D HN 0.067 8.437 8.370 0.000 0.000 0.506 658 G N 4.487 113.287 108.800 0.001 0.000 1.834 658 G HA2 -0.057 3.904 3.960 0.002 0.000 0.247 658 G HA3 -0.057 3.904 3.960 0.001 0.000 0.247 658 G C -2.240 172.660 174.900 0.001 0.000 1.691 658 G CA 0.813 45.914 45.100 0.001 0.000 0.922 658 G HN -0.342 7.949 8.290 0.001 0.000 0.682 659 E N 3.741 123.942 120.200 0.001 0.000 2.897 659 E HA -0.047 4.304 4.350 0.001 0.000 0.132 659 E C -0.289 176.312 176.600 0.001 0.000 2.053 659 E CA -0.593 55.808 56.400 0.001 0.000 1.228 659 E CB -0.049 29.652 29.700 0.001 0.000 1.605 659 E HN -0.254 8.107 8.360 0.002 0.000 0.859 660 Q N -0.191 119.610 119.800 0.001 0.000 2.235 660 Q HA -0.395 3.945 4.340 0.001 0.000 0.385 660 Q C 0.220 176.221 176.000 0.001 0.000 1.368 660 Q CA 2.314 58.118 55.803 0.001 0.000 0.940 660 Q CB -0.662 28.077 28.738 0.001 0.000 1.814 660 Q HN 0.359 8.629 8.270 0.001 0.000 0.872 661 N N 1.733 120.434 118.700 0.002 0.000 2.577 661 N HA 0.144 4.885 4.740 0.002 0.000 0.285 661 N C -1.441 174.071 175.510 0.003 0.000 1.658 661 N CA 0.081 53.132 53.050 0.002 0.000 0.865 661 N CB 1.055 39.543 38.487 0.002 0.000 1.419 661 N HN 0.032 8.413 8.380 0.002 0.000 0.495 662 G N -0.017 108.785 108.800 0.003 0.000 2.448 662 G HA2 0.254 4.216 3.960 0.004 0.000 0.309 662 G HA3 0.254 4.216 3.960 0.004 0.000 0.309 662 G C 0.044 174.946 174.900 0.004 0.000 1.027 662 G CA -0.270 44.833 45.100 0.004 0.000 1.104 662 G HN -0.291 8.000 8.290 0.002 0.000 0.428 663 L N 1.211 122.436 121.223 0.004 0.000 2.554 663 L HA 0.114 4.456 4.340 0.004 0.000 0.226 663 L C -0.079 176.795 176.870 0.006 0.000 1.137 663 L CA 0.175 55.018 54.840 0.005 0.000 0.863 663 L CB -0.276 41.786 42.059 0.005 0.000 0.985 663 L HN -0.565 7.667 8.230 0.005 0.000 0.451 664 M N -0.066 119.538 119.600 0.007 0.000 2.235 664 M HA -0.015 4.471 4.480 0.009 0.000 0.351 664 M C -0.234 176.070 176.300 0.006 0.000 1.178 664 M CA 0.984 56.289 55.300 0.008 0.000 1.143 664 M CB 0.592 33.199 32.600 0.010 0.000 1.530 664 M HN -0.582 7.649 8.290 0.006 0.062 0.461 665 G N 0.724 109.527 108.800 0.006 0.000 3.268 665 G HA2 -0.021 3.941 3.960 0.003 0.000 0.233 665 G HA3 -0.021 3.941 3.960 0.003 0.000 0.233 665 G C -1.569 173.333 174.900 0.003 0.000 3.485 665 G CA -0.422 44.680 45.100 0.004 0.000 0.718 665 G HN 0.259 8.553 8.290 0.008 0.000 0.371 666 R N -1.000 119.502 120.500 0.004 0.000 2.764 666 R HA 0.353 4.693 4.340 0.001 0.000 0.270 666 R C -1.764 174.536 176.300 0.000 0.000 1.014 666 R CA -1.199 54.903 56.100 0.003 0.000 0.904 666 R CB 1.538 31.841 30.300 0.005 0.000 1.236 666 R HN -0.393 7.880 8.270 0.005 0.000 0.466 667 V N 2.010 121.923 119.914 -0.002 0.000 2.572 667 V HA -0.079 4.036 4.120 -0.010 0.000 0.291 667 V C 0.247 176.337 176.094 -0.007 0.000 1.039 667 V CA 0.747 63.042 62.300 -0.007 0.000 1.055 667 V CB 0.136 31.955 31.823 -0.008 0.000 0.969 667 V HN 0.115 8.304 8.190 -0.001 0.000 0.482 668 D N 4.027 124.417 120.400 -0.016 0.000 3.357 668 D HA -0.249 4.365 4.640 -0.043 0.000 0.238 668 D C 0.057 176.360 176.300 0.005 0.000 1.126 668 D CA 0.851 54.838 54.000 -0.021 0.000 0.984 668 D CB 0.120 40.908 40.800 -0.021 0.000 0.925 668 D HN 0.310 8.667 8.370 -0.022 0.000 0.414 669 E N 0.839 121.046 120.200 0.013 0.000 2.106 669 E HA -0.182 4.185 4.350 0.027 0.000 0.192 669 E C 0.595 177.236 176.600 0.068 0.000 0.984 669 E CA 1.354 57.775 56.400 0.034 0.000 0.806 669 E CB 0.288 30.009 29.700 0.035 0.000 0.750 669 E HN 0.188 8.548 8.360 0.001 0.000 0.458 670 G N -0.885 107.979 108.800 0.106 0.000 2.378 670 G HA2 -0.060 4.020 3.960 0.200 0.000 0.255 670 G HA3 -0.060 4.146 3.960 0.410 0.000 0.255 670 G C -1.565 173.445 174.900 0.184 0.000 1.270 670 G CA -0.232 45.004 45.100 0.226 0.000 0.876 670 G HN -0.165 8.166 8.290 0.069 0.000 0.521 671 V N 2.487 122.490 119.914 0.149 0.000 2.851 671 V HA 0.128 4.320 4.120 0.120 0.000 0.307 671 V C -1.319 174.816 176.094 0.069 0.000 1.129 671 V CA -0.712 61.649 62.300 0.102 0.000 0.932 671 V CB 2.671 34.529 31.823 0.058 0.000 1.024 671 V HN -0.177 8.089 8.190 0.127 0.000 0.426 672 D N 4.734 125.170 120.400 0.059 0.000 2.689 672 D HA -0.269 4.380 4.640 0.015 0.000 0.237 672 D C -0.893 175.387 176.300 -0.032 0.000 1.148 672 D CA 1.354 55.362 54.000 0.013 0.000 0.656 672 D CB -0.301 40.499 40.800 0.001 0.000 1.050 672 D HN 0.353 8.768 8.370 0.076 0.000 0.426 673 E N -2.348 117.827 120.200 -0.042 0.000 2.820 673 E HA 0.001 4.220 4.350 -0.219 0.000 0.210 673 E C -0.437 175.936 176.600 -0.378 0.000 1.005 673 E CA 0.156 56.422 56.400 -0.224 0.000 1.678 673 E CB 0.987 30.513 29.700 -0.290 0.000 2.013 673 E HN -0.223 8.168 8.360 0.053 0.000 1.011 674 F N -0.536 119.350 119.950 -0.107 0.000 2.352 674 F HA 0.113 4.511 4.527 -0.215 0.000 0.304 674 F C 0.677 176.381 175.800 -0.161 0.000 1.215 674 F CA -0.612 57.313 58.000 -0.124 0.000 1.121 674 F CB 0.502 39.512 39.000 0.017 0.000 1.329 674 F HN -0.687 7.759 8.300 0.243 0.000 0.528 675 F N -1.373 118.714 119.950 0.228 0.000 2.134 675 F HA -0.205 4.368 4.527 0.077 0.000 0.299 675 F C 0.683 176.542 175.800 0.098 0.000 1.097 675 F CA 1.797 59.867 58.000 0.117 0.000 1.264 675 F CB 0.366 39.423 39.000 0.096 0.000 1.001 675 F HN -0.118 8.483 8.300 0.502 0.000 0.479 676 T N -3.363 111.370 114.554 0.298 0.000 2.900 676 T HA 0.161 4.595 4.350 0.140 0.000 0.303 676 T C -0.549 174.227 174.700 0.128 0.000 1.142 676 T CA -1.110 61.092 62.100 0.169 0.000 1.007 676 T CB 0.919 69.865 68.868 0.130 0.000 1.156 676 T HN -0.660 7.799 8.240 0.365 0.000 0.490 677 K N 3.467 123.917 120.400 0.084 0.000 3.173 677 K HA 0.215 4.574 4.320 0.065 0.000 0.255 677 K C -0.519 176.094 176.600 0.021 0.000 1.235 677 K CA -0.716 55.605 56.287 0.056 0.000 1.250 677 K CB -1.210 31.320 32.500 0.050 0.000 1.382 677 K HN 0.406 8.702 8.250 0.076 0.000 0.421 678 K N 2.196 122.603 120.400 0.010 0.000 2.451 678 K HA -0.212 4.109 4.320 0.001 0.000 0.280 678 K C -0.957 175.626 176.600 -0.028 0.000 1.020 678 K CA 0.891 57.173 56.287 -0.008 0.000 1.008 678 K CB 0.374 32.866 32.500 -0.014 0.000 0.917 678 K HN -0.527 7.637 8.250 0.023 0.099 0.478 679 V N 0.748 120.650 119.914 -0.020 0.000 2.540 679 V HA 0.341 4.440 4.120 -0.035 0.000 0.302 679 V C -0.203 175.878 176.094 -0.022 0.000 1.035 679 V CA -1.275 61.010 62.300 -0.024 0.000 0.873 679 V CB 1.770 33.585 31.823 -0.014 0.000 0.992 679 V HN 0.097 8.280 8.190 -0.011 0.000 0.428 680 T N 6.122 120.660 114.554 -0.027 0.000 2.746 680 T HA -0.183 4.153 4.350 -0.022 0.000 0.267 680 T C 0.742 175.432 174.700 -0.016 0.000 1.039 680 T CA 1.955 64.041 62.100 -0.023 0.000 1.142 680 T CB 0.144 68.997 68.868 -0.026 0.000 0.866 680 T HN 0.345 8.565 8.240 -0.034 0.000 0.444 681 G N 0.673 109.464 108.800 -0.015 0.000 2.873 681 G HA2 0.024 3.978 3.960 -0.010 0.000 0.170 681 G HA3 0.024 3.978 3.960 -0.010 0.000 0.170 681 G C 0.037 174.932 174.900 -0.008 0.000 1.608 681 G CA -0.678 44.416 45.100 -0.011 0.000 1.084 681 G HN -0.428 7.852 8.290 -0.017 0.000 0.563 682 C N 0.000 119.296 119.300 -0.006 0.000 2.653 682 C HA 0.000 4.458 4.460 -0.004 0.000 0.325 682 C CA 0.000 59.015 59.018 -0.004 0.000 1.963 682 C CB 0.000 27.738 27.740 -0.003 0.000 2.134 682 C HN 0.000 8.226 8.230 -0.006 0.000 0.568