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 1sf8_1_B DATA FIRST_RESID 510 DATA SEQUENCE SFIDRVKALL GERVKDVRLT HRLTDTPAIV STDADEXSTQ XAKLFAAAGQ DATA SEQUENCE KVPEVKYIFE LNPDHVLVKR AADTEDEAKF SEWVELLLDQ ALLAERGTLE DATA SEQUENCE DPNLFIRRXN QLLVS 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 510 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 510 S C 0.000 174.665 174.600 0.108 0.000 1.055 510 S CA 0.000 58.243 58.200 0.071 0.000 1.107 510 S CB 0.000 63.250 63.200 0.083 0.000 0.593 511 F N 1.707 121.658 119.950 0.001 0.000 2.051 511 F HA 0.163 4.697 4.527 0.012 0.000 0.296 511 F C 2.156 177.995 175.800 0.065 0.000 1.122 511 F CA 1.884 59.901 58.000 0.029 0.000 1.201 511 F CB -0.780 38.244 39.000 0.040 0.000 0.978 511 F HN 0.563 8.863 8.300 -0.000 0.000 0.472 512 I N 0.340 120.925 120.570 0.025 0.000 2.236 512 I HA -0.369 3.805 4.170 0.007 0.000 0.249 512 I C 2.144 178.213 176.117 -0.079 0.000 1.102 512 I CA 1.647 62.897 61.300 -0.084 0.000 1.365 512 I CB -0.735 37.276 38.000 0.018 0.000 1.051 512 I HN 0.231 8.441 8.210 -0.000 0.000 0.420 513 D N 1.186 121.567 120.400 -0.033 0.000 2.078 513 D HA -0.186 4.459 4.640 0.007 0.000 0.193 513 D C 2.226 178.506 176.300 -0.033 0.000 0.990 513 D CA 1.536 55.523 54.000 -0.021 0.000 0.827 513 D CB -0.326 40.469 40.800 -0.008 0.000 0.975 513 D HN 0.498 8.868 8.370 -0.000 0.000 0.451 514 R N 0.989 121.448 120.500 -0.069 0.000 2.152 514 R HA -0.061 4.283 4.340 0.007 0.000 0.232 514 R C 2.171 178.517 176.300 0.078 0.000 1.117 514 R CA 0.811 56.867 56.100 -0.074 0.000 0.981 514 R CB -0.722 29.412 30.300 -0.278 0.000 0.870 514 R HN 0.102 8.372 8.270 -0.000 0.000 0.451 515 V N 1.647 121.578 119.914 0.029 0.000 2.488 515 V HA -0.133 3.992 4.120 0.007 0.000 0.246 515 V C 2.251 178.385 176.094 0.067 0.000 1.046 515 V CA 1.637 63.982 62.300 0.075 0.000 1.053 515 V CB -0.375 31.333 31.823 -0.191 0.000 0.679 515 V HN 0.300 8.490 8.190 -0.000 0.000 0.458 516 K N 0.568 120.986 120.400 0.029 0.000 2.097 516 K HA -0.079 4.245 4.320 0.007 0.000 0.205 516 K C 2.326 178.953 176.600 0.045 0.000 1.050 516 K CA 1.402 57.714 56.287 0.042 0.000 0.938 516 K CB -0.386 32.130 32.500 0.026 0.000 0.718 516 K HN 0.454 8.704 8.250 -0.000 0.000 0.442 517 A N 1.389 124.234 122.820 0.043 0.000 1.902 517 A HA -0.160 4.164 4.320 0.007 0.000 0.217 517 A C 2.089 179.709 177.584 0.060 0.000 1.181 517 A CA 1.172 53.235 52.037 0.042 0.000 0.623 517 A CB -0.462 18.558 19.000 0.032 0.000 0.818 517 A HN 0.218 8.368 8.150 -0.000 0.000 0.443 518 L N -0.244 121.038 121.223 0.098 0.000 2.005 518 L HA -0.057 4.287 4.340 0.007 0.000 0.207 518 L C 2.340 179.241 176.870 0.052 0.000 1.072 518 L CA 1.683 56.586 54.840 0.105 0.000 0.744 518 L CB -0.491 41.674 42.059 0.177 0.000 0.895 518 L HN 0.405 8.635 8.230 -0.000 0.000 0.433 519 L N -1.044 120.205 121.223 0.043 0.000 2.005 519 L HA 0.118 4.462 4.340 0.007 0.000 0.207 519 L C 1.794 178.670 176.870 0.010 0.000 1.072 519 L CA 0.770 55.615 54.840 0.009 0.000 0.744 519 L CB -1.309 40.757 42.059 0.010 0.000 0.895 519 L HN 0.564 8.794 8.230 -0.000 0.000 0.433 520 G N 0.004 108.818 108.800 0.024 0.000 2.509 520 G HA2 -0.304 3.660 3.960 0.007 0.000 0.259 520 G HA3 -0.304 3.660 3.960 0.007 0.000 0.259 520 G C 0.555 175.464 174.900 0.014 0.000 1.169 520 G CA 0.210 45.320 45.100 0.018 0.000 0.953 520 G HN 0.255 8.545 8.290 -0.000 0.000 0.563 521 E N 1.049 121.253 120.200 0.007 0.000 2.472 521 E HA -0.029 4.325 4.350 0.007 0.000 0.200 521 E C 2.610 179.210 176.600 0.000 0.000 1.046 521 E CA 0.616 57.018 56.400 0.004 0.000 0.871 521 E CB -0.106 29.595 29.700 0.001 0.000 0.806 521 E HN 0.538 8.898 8.360 -0.000 0.000 0.533 522 R N 0.424 120.921 120.500 -0.005 0.000 2.152 522 R HA -0.069 4.275 4.340 0.007 0.000 0.232 522 R C 1.243 177.538 176.300 -0.008 0.000 1.117 522 R CA 0.874 56.964 56.100 -0.017 0.000 0.981 522 R CB -0.033 30.242 30.300 -0.041 0.000 0.870 522 R HN 0.028 8.298 8.270 -0.000 0.000 0.451 523 V N -2.872 117.046 119.914 0.007 0.000 2.914 523 V HA 0.289 4.413 4.120 0.007 0.000 0.314 523 V C 0.636 176.756 176.094 0.043 0.000 1.084 523 V CA -1.130 61.193 62.300 0.038 0.000 0.963 523 V CB 2.305 34.164 31.823 0.060 0.000 1.025 523 V HN -0.094 8.096 8.190 -0.000 0.000 0.432 524 K N 0.707 121.136 120.400 0.049 0.000 2.167 524 K HA 0.067 4.392 4.320 0.007 0.000 0.203 524 K C 0.192 176.819 176.600 0.045 0.000 1.052 524 K CA 1.726 58.032 56.287 0.032 0.000 0.956 524 K CB 0.175 32.685 32.500 0.017 0.000 0.735 524 K HN 0.985 9.235 8.250 -0.000 0.000 0.451 525 D N -1.728 118.715 120.400 0.072 0.000 2.694 525 D HA 0.223 4.867 4.640 0.007 0.000 0.260 525 D C -2.028 174.336 176.300 0.105 0.000 1.250 525 D CA -0.615 53.428 54.000 0.070 0.000 0.763 525 D CB 2.031 42.862 40.800 0.051 0.000 1.311 525 D HN -0.168 8.202 8.370 -0.000 0.000 0.420 526 V N 2.174 122.135 119.914 0.078 0.000 2.577 526 V HA 0.726 4.851 4.120 0.007 0.000 0.303 526 V C 0.066 176.165 176.094 0.009 0.000 1.042 526 V CA -0.559 61.780 62.300 0.065 0.000 0.872 526 V CB 1.627 33.486 31.823 0.060 0.000 0.998 526 V HN 0.538 8.728 8.190 -0.000 0.000 0.423 527 R N 3.572 124.057 120.500 -0.025 0.000 3.045 527 R HA 0.842 5.186 4.340 0.007 0.000 0.245 527 R C -1.522 174.734 176.300 -0.074 0.000 1.333 527 R CA -0.985 55.096 56.100 -0.031 0.000 1.036 527 R CB 1.663 31.953 30.300 -0.017 0.000 1.340 527 R HN 0.448 8.718 8.270 -0.000 0.000 0.488 528 L N -0.422 120.753 121.223 -0.079 0.000 2.333 528 L HA 0.670 5.014 4.340 0.007 0.000 0.263 528 L C -0.610 176.128 176.870 -0.221 0.000 1.014 528 L CA -0.778 53.979 54.840 -0.138 0.000 0.820 528 L CB 2.465 44.456 42.059 -0.113 0.000 1.352 528 L HN 0.574 8.804 8.230 -0.000 0.000 0.421 529 T N -1.453 112.917 114.554 -0.305 0.000 3.105 529 T HA 0.343 4.697 4.350 0.007 0.000 0.321 529 T C -0.206 174.270 174.700 -0.374 0.000 1.135 529 T CA -0.517 61.387 62.100 -0.326 0.000 1.053 529 T CB 0.727 69.516 68.868 -0.131 0.000 1.133 529 T HN 0.661 8.901 8.240 -0.000 0.000 0.463 530 H N 3.931 123.003 119.070 0.004 0.000 2.529 530 H HA 0.273 4.832 4.556 0.006 0.000 0.277 530 H C 1.305 176.637 175.328 0.007 0.000 1.004 530 H CA -0.086 55.964 56.048 0.003 0.000 1.167 530 H CB 0.531 30.293 29.762 -0.000 0.000 1.445 530 H HN 0.401 8.681 8.280 -0.000 0.000 0.554 531 R N 0.802 121.335 120.500 0.056 0.000 2.426 531 R HA 0.237 4.581 4.340 0.007 0.000 0.263 531 R C -0.098 176.222 176.300 0.033 0.000 0.961 531 R CA -0.062 56.066 56.100 0.048 0.000 1.086 531 R CB 0.547 30.869 30.300 0.036 0.000 1.186 531 R HN 0.107 8.377 8.270 -0.000 0.000 0.537 532 L N 1.148 122.389 121.223 0.030 0.000 2.275 532 L HA 0.188 4.532 4.340 0.007 0.000 0.288 532 L C 1.394 178.295 176.870 0.051 0.000 1.046 532 L CA -0.464 54.397 54.840 0.035 0.000 0.805 532 L CB 1.675 43.751 42.059 0.028 0.000 1.193 532 L HN 0.150 8.380 8.230 -0.000 0.000 0.426 533 T N -0.250 114.333 114.554 0.048 0.000 2.458 533 T HA -0.160 4.194 4.350 0.007 0.000 0.220 533 T C 0.581 175.316 174.700 0.058 0.000 1.428 533 T CA 0.929 63.055 62.100 0.044 0.000 1.487 533 T CB -0.005 68.887 68.868 0.039 0.000 0.919 533 T HN 0.572 8.812 8.240 -0.000 0.000 0.379 534 D N 1.136 121.582 120.400 0.078 0.000 2.501 534 D HA 0.190 4.834 4.640 0.007 0.000 0.224 534 D C -0.397 176.054 176.300 0.250 0.000 1.202 534 D CA 0.002 54.069 54.000 0.111 0.000 0.829 534 D CB 0.300 41.136 40.800 0.061 0.000 1.023 534 D HN 0.339 8.709 8.370 -0.000 0.000 0.499 535 T N 3.178 117.834 114.554 0.171 0.000 2.727 535 T HA 0.143 4.498 4.350 0.007 0.000 0.298 535 T C -1.266 173.469 174.700 0.060 0.000 0.942 535 T CA -1.233 60.926 62.100 0.100 0.000 0.997 535 T CB 2.209 71.109 68.868 0.053 0.000 0.917 535 T HN -0.008 8.232 8.240 -0.000 0.000 0.487 536 P HA 0.044 4.464 4.420 -0.000 0.000 0.218 536 P C 0.172 177.379 177.300 -0.155 0.000 1.149 536 P CA 0.612 63.467 63.100 -0.408 0.000 0.817 536 P CB 0.416 31.612 31.700 -0.840 0.000 0.785 537 A N -1.271 121.504 122.820 -0.075 0.000 2.606 537 A HA 0.752 5.077 4.320 0.007 0.000 0.293 537 A C -1.319 176.283 177.584 0.030 0.000 1.082 537 A CA -0.623 51.394 52.037 -0.034 0.000 0.685 537 A CB 1.132 20.150 19.000 0.031 0.000 1.284 537 A HN 0.074 8.224 8.150 -0.000 0.000 0.408 538 I N -0.230 120.369 120.570 0.048 0.000 3.279 538 I HA 0.791 4.965 4.170 0.007 0.000 0.315 538 I C -1.662 174.523 176.117 0.114 0.000 1.225 538 I CA -0.996 60.337 61.300 0.055 0.000 0.947 538 I CB 2.188 40.203 38.000 0.024 0.000 1.293 538 I HN 0.645 8.855 8.210 -0.000 0.000 0.468 539 V N 2.577 122.526 119.914 0.059 0.000 3.049 539 V HA 0.858 4.983 4.120 0.007 0.000 0.309 539 V C -0.923 175.239 176.094 0.113 0.000 1.148 539 V CA 0.187 62.535 62.300 0.080 0.000 0.990 539 V CB 2.389 34.134 31.823 -0.130 0.000 1.039 539 V HN 0.983 9.173 8.190 -0.000 0.000 0.430 540 S N 1.953 117.796 115.700 0.239 0.000 2.655 540 S HA 0.764 5.238 4.470 0.007 0.000 0.266 540 S C -0.757 173.979 174.600 0.226 0.000 1.149 540 S CA -0.170 58.170 58.200 0.234 0.000 0.818 540 S CB 1.955 65.228 63.200 0.121 0.000 1.130 540 S HN 1.325 9.635 8.310 -0.000 0.000 0.476 541 T N -1.060 113.566 114.554 0.119 0.000 2.908 541 T HA 0.683 5.037 4.350 0.007 0.000 0.290 541 T C -1.252 173.463 174.700 0.025 0.000 1.034 541 T CA -0.740 61.377 62.100 0.029 0.000 1.010 541 T CB 1.338 70.181 68.868 -0.042 0.000 1.068 541 T HN 0.545 8.785 8.240 -0.000 0.000 0.481 542 D N 0.370 120.776 120.400 0.009 0.000 2.329 542 D HA 0.439 5.083 4.640 0.007 0.000 0.246 542 D C 1.646 177.951 176.300 0.008 0.000 1.111 542 D CA -0.018 53.990 54.000 0.013 0.000 0.941 542 D CB 1.397 42.203 40.800 0.010 0.000 1.169 542 D HN 0.746 9.116 8.370 -0.000 0.000 0.441 543 A N 1.836 124.663 122.820 0.012 0.000 1.923 543 A HA -0.247 4.077 4.320 0.007 0.000 0.222 543 A C 1.113 178.703 177.584 0.009 0.000 1.258 543 A CA 1.887 53.931 52.037 0.011 0.000 0.670 543 A CB -0.218 18.788 19.000 0.011 0.000 0.834 543 A HN 0.514 8.664 8.150 -0.000 0.000 0.470 544 D N -0.393 120.011 120.400 0.008 0.000 2.525 544 D HA 0.222 4.866 4.640 0.007 0.000 0.229 544 D C 0.222 176.526 176.300 0.006 0.000 1.202 544 D CA -0.049 53.956 54.000 0.009 0.000 0.828 544 D CB 0.232 41.037 40.800 0.008 0.000 1.008 544 D HN 0.460 8.830 8.370 -0.000 0.000 0.493 548 T N 1.001 115.565 114.554 0.017 0.000 2.720 548 T HA -0.090 4.264 4.350 0.007 0.000 0.268 548 T C 1.078 175.773 174.700 -0.009 0.000 1.037 548 T CA 1.942 64.082 62.100 0.067 0.000 1.144 548 T CB -0.506 68.468 68.868 0.176 0.000 0.864 548 T HN 0.672 8.912 8.240 -0.000 0.000 0.444 552 K N 0.240 120.596 120.400 -0.074 0.000 2.097 552 K HA 0.030 4.354 4.320 0.007 0.000 0.206 552 K C 1.832 178.392 176.600 -0.066 0.000 1.049 552 K CA 1.610 57.868 56.287 -0.048 0.000 0.933 552 K CB -0.189 32.283 32.500 -0.048 0.000 0.717 552 K HN 0.522 8.772 8.250 -0.000 0.000 0.442 553 L N -0.070 121.053 121.223 -0.167 0.000 1.973 553 L HA -0.144 4.200 4.340 0.007 0.000 0.208 553 L C 2.105 178.960 176.870 -0.026 0.000 1.073 553 L CA 1.409 56.151 54.840 -0.163 0.000 0.746 553 L CB -0.377 41.477 42.059 -0.342 0.000 0.891 553 L HN 0.237 8.467 8.230 -0.000 0.000 0.433 554 F N -0.278 119.671 119.950 -0.003 0.000 2.225 554 F HA -0.324 4.207 4.527 0.007 0.000 0.302 554 F C 2.466 178.264 175.800 -0.004 0.000 1.068 554 F CA 0.480 58.477 58.000 -0.005 0.000 1.327 554 F CB -0.410 38.585 39.000 -0.009 0.000 1.043 554 F HN 0.230 8.530 8.300 -0.000 0.000 0.506 555 A N -0.050 122.861 122.820 0.152 0.000 2.016 555 A HA 0.127 4.451 4.320 0.007 0.000 0.217 555 A C 2.224 179.843 177.584 0.060 0.000 1.162 555 A CA 1.009 53.098 52.037 0.088 0.000 0.662 555 A CB -0.772 18.262 19.000 0.056 0.000 0.812 555 A HN 0.269 8.419 8.150 -0.000 0.000 0.450 556 A N -0.536 122.314 122.820 0.050 0.000 2.209 556 A HA 0.358 4.682 4.320 0.007 0.000 0.212 556 A C 2.096 179.706 177.584 0.043 0.000 1.158 556 A CA 1.412 53.469 52.037 0.034 0.000 0.742 556 A CB -0.483 18.528 19.000 0.018 0.000 0.790 556 A HN 0.850 9.000 8.150 -0.000 0.000 0.472 557 A N -2.155 120.704 122.820 0.065 0.000 2.044 557 A HA 0.484 4.808 4.320 0.007 0.000 0.213 557 A C 1.649 179.258 177.584 0.042 0.000 1.169 557 A CA 1.601 53.673 52.037 0.059 0.000 0.724 557 A CB -0.170 18.881 19.000 0.085 0.000 0.840 557 A HN 1.464 9.614 8.150 -0.000 0.000 0.463 558 G N -0.822 108.004 108.800 0.043 0.000 2.535 558 G HA2 -0.045 3.919 3.960 0.007 0.000 0.095 558 G HA3 -0.045 3.919 3.960 0.007 0.000 0.095 558 G C -0.152 174.765 174.900 0.028 0.000 2.409 558 G CA -0.085 45.032 45.100 0.028 0.000 1.254 558 G HN 0.733 9.023 8.290 -0.000 0.000 0.367 559 Q N 1.556 121.369 119.800 0.022 0.000 2.395 559 Q HA 0.455 4.799 4.340 0.007 0.000 0.271 559 Q C -1.060 174.960 176.000 0.034 0.000 1.026 559 Q CA 0.399 56.211 55.803 0.015 0.000 0.900 559 Q CB 0.926 29.661 28.738 -0.005 0.000 1.266 559 Q HN 0.333 8.603 8.270 -0.000 0.000 0.430 560 K N 1.876 122.292 120.400 0.027 0.000 2.263 560 K HA 0.267 4.591 4.320 0.007 0.000 0.272 560 K C -0.380 176.241 176.600 0.034 0.000 1.033 560 K CA -0.506 55.805 56.287 0.041 0.000 0.884 560 K CB 1.432 33.950 32.500 0.030 0.000 1.107 560 K HN 0.589 8.839 8.250 -0.000 0.000 0.460 561 V N 1.290 121.241 119.914 0.062 0.000 3.332 561 V HA 0.189 4.313 4.120 0.007 0.000 0.305 561 V C -1.783 174.326 176.094 0.025 0.000 1.114 561 V CA -1.542 60.784 62.300 0.043 0.000 1.194 561 V CB -0.520 31.372 31.823 0.114 0.000 1.027 561 V HN 0.598 8.788 8.190 -0.000 0.000 0.492 562 P HA 0.054 4.474 4.420 -0.000 0.000 0.264 562 P C -0.037 177.256 177.300 -0.011 0.000 1.179 562 P CA 0.086 63.182 63.100 -0.007 0.000 0.763 562 P CB 0.164 31.854 31.700 -0.017 0.000 0.806 563 E N 2.422 122.615 120.200 -0.012 0.000 2.752 563 E HA -0.023 4.331 4.350 0.007 0.000 0.241 563 E C -0.492 176.071 176.600 -0.062 0.000 1.016 563 E CA -0.273 56.117 56.400 -0.015 0.000 0.952 563 E CB 0.181 29.879 29.700 -0.003 0.000 0.921 563 E HN 0.123 8.482 8.360 -0.000 0.000 0.515 564 V N 6.206 126.053 119.914 -0.111 0.000 2.584 564 V HA -0.109 4.015 4.120 0.007 0.000 0.303 564 V C 0.614 176.482 176.094 -0.377 0.000 1.035 564 V CA 0.717 62.839 62.300 -0.296 0.000 1.172 564 V CB 0.386 31.903 31.823 -0.509 0.000 0.896 564 V HN 0.570 8.760 8.190 -0.000 0.000 0.486 565 K N 5.560 125.781 120.400 -0.298 0.000 2.267 565 K HA 0.350 4.674 4.320 0.007 0.000 0.282 565 K C -0.589 175.868 176.600 -0.238 0.000 1.078 565 K CA -0.063 56.115 56.287 -0.182 0.000 0.903 565 K CB 0.676 33.126 32.500 -0.085 0.000 1.111 565 K HN 0.529 8.779 8.250 -0.000 0.000 0.475 566 Y N 1.589 121.884 120.300 -0.008 0.000 2.326 566 Y HA 0.347 4.902 4.550 0.008 0.000 0.324 566 Y C 1.004 176.925 175.900 0.036 0.000 1.291 566 Y CA -0.672 57.432 58.100 0.007 0.000 1.348 566 Y CB 0.938 39.392 38.460 -0.010 0.000 1.294 566 Y HN 0.325 8.605 8.280 -0.000 0.000 0.525 567 I N 2.566 123.281 120.570 0.241 0.000 2.312 567 I HA 0.081 4.255 4.170 0.007 0.000 0.290 567 I C -0.908 175.364 176.117 0.259 0.000 1.008 567 I CA -0.473 60.938 61.300 0.185 0.000 1.226 567 I CB 0.551 38.623 38.000 0.121 0.000 1.371 567 I HN 0.367 8.577 8.210 -0.000 0.000 0.468 568 F N 7.204 127.182 119.950 0.047 0.000 2.434 568 F HA 0.304 4.835 4.527 0.007 0.000 0.358 568 F C 0.266 176.073 175.800 0.012 0.000 1.136 568 F CA -0.741 57.270 58.000 0.018 0.000 1.157 568 F CB 0.150 39.152 39.000 0.003 0.000 1.167 568 F HN 0.432 8.732 8.300 -0.000 0.000 0.539 569 E N 6.780 126.960 120.200 -0.033 0.000 2.151 569 E HA 0.457 4.811 4.350 0.007 0.000 0.275 569 E C -0.964 175.455 176.600 -0.302 0.000 0.936 569 E CA -0.666 55.638 56.400 -0.160 0.000 0.777 569 E CB 2.056 31.728 29.700 -0.048 0.000 1.108 569 E HN 0.537 8.897 8.360 -0.000 0.000 0.401 570 L N 2.321 123.358 121.223 -0.310 0.000 2.322 570 L HA 0.412 4.756 4.340 0.007 0.000 0.269 570 L C 0.089 176.876 176.870 -0.139 0.000 1.012 570 L CA -1.075 53.614 54.840 -0.251 0.000 0.815 570 L CB 1.180 43.113 42.059 -0.210 0.000 1.295 570 L HN 0.407 8.637 8.230 -0.000 0.000 0.438 571 N N 1.740 120.385 118.700 -0.092 0.000 2.527 571 N HA 0.256 5.000 4.740 0.007 0.000 0.236 571 N C -2.141 173.353 175.510 -0.028 0.000 0.999 571 N CA -2.059 50.962 53.050 -0.048 0.000 0.935 571 N CB 1.696 40.201 38.487 0.030 0.000 1.132 571 N HN 0.219 8.599 8.380 -0.000 0.000 0.511 572 P HA -0.054 4.366 4.420 -0.000 0.000 0.219 572 P C 0.026 177.308 177.300 -0.031 0.000 1.146 572 P CA 1.125 64.193 63.100 -0.053 0.000 0.808 572 P CB 0.378 32.069 31.700 -0.015 0.000 0.779 573 D N -2.945 117.464 120.400 0.015 0.000 2.328 573 D HA -0.014 4.630 4.640 0.007 0.000 0.226 573 D C 0.280 176.568 176.300 -0.019 0.000 1.066 573 D CA 0.296 54.296 54.000 -0.001 0.000 0.861 573 D CB -0.615 40.195 40.800 0.018 0.000 0.912 573 D HN 0.341 8.711 8.370 -0.000 0.000 0.521 574 H N 0.048 119.075 119.070 -0.073 0.000 2.527 574 H HA 0.128 4.687 4.556 0.004 0.000 0.321 574 H C 1.504 176.762 175.328 -0.117 0.000 1.087 574 H CA -0.600 55.402 56.048 -0.077 0.000 1.337 574 H CB 1.343 31.067 29.762 -0.065 0.000 1.440 574 H HN -0.333 7.947 8.280 -0.000 0.000 0.490 575 V N 5.273 125.137 119.914 -0.083 0.000 2.278 575 V HA -0.362 3.762 4.120 0.007 0.000 0.251 575 V C 2.351 178.417 176.094 -0.048 0.000 1.062 575 V CA 2.076 64.344 62.300 -0.053 0.000 1.038 575 V CB -0.766 31.004 31.823 -0.089 0.000 0.646 575 V HN 0.774 8.964 8.190 -0.000 0.000 0.447 576 L N -0.272 121.022 121.223 0.119 0.000 2.046 576 L HA -0.141 4.203 4.340 0.007 0.000 0.208 576 L C 2.469 179.122 176.870 -0.361 0.000 1.077 576 L CA 1.154 55.822 54.840 -0.285 0.000 0.747 576 L CB -0.725 41.206 42.059 -0.212 0.000 0.896 576 L HN 0.237 8.467 8.230 -0.000 0.000 0.432 577 V N -0.171 119.640 119.914 -0.171 0.000 2.427 577 V HA -0.248 3.876 4.120 0.007 0.000 0.248 577 V C 2.415 178.321 176.094 -0.313 0.000 1.051 577 V CA 1.660 63.852 62.300 -0.180 0.000 1.048 577 V CB -0.592 31.162 31.823 -0.115 0.000 0.666 577 V HN 0.426 8.616 8.190 -0.000 0.000 0.456 578 K N 0.133 120.374 120.400 -0.265 0.000 2.001 578 K HA -0.132 4.192 4.320 0.007 0.000 0.208 578 K C 2.407 178.840 176.600 -0.278 0.000 1.048 578 K CA 1.287 57.404 56.287 -0.284 0.000 0.932 578 K CB -0.298 32.090 32.500 -0.187 0.000 0.715 578 K HN 0.226 8.476 8.250 -0.000 0.000 0.437 579 R N 0.876 121.190 120.500 -0.312 0.000 2.154 579 R HA -0.194 4.151 4.340 0.007 0.000 0.248 579 R C 2.073 178.151 176.300 -0.370 0.000 1.155 579 R CA 1.559 57.445 56.100 -0.358 0.000 0.979 579 R CB -0.182 29.793 30.300 -0.541 0.000 0.869 579 R HN 0.249 8.519 8.270 -0.000 0.000 0.452 580 A N -0.053 122.520 122.820 -0.412 0.000 1.930 580 A HA 0.059 4.383 4.320 0.007 0.000 0.215 580 A C 2.203 179.964 177.584 0.294 0.000 1.176 580 A CA 1.178 53.181 52.037 -0.056 0.000 0.632 580 A CB -0.374 18.680 19.000 0.090 0.000 0.819 580 A HN 0.491 8.641 8.150 -0.000 0.000 0.445 581 A N 0.227 123.031 122.820 -0.027 0.000 1.874 581 A HA -0.044 4.280 4.320 0.007 0.000 0.214 581 A C 1.020 178.621 177.584 0.028 0.000 1.189 581 A CA 1.261 53.264 52.037 -0.056 0.000 0.615 581 A CB -0.387 18.166 19.000 -0.746 0.000 0.830 581 A HN 0.386 8.536 8.150 -0.000 0.000 0.443 582 D N 1.298 121.669 120.400 -0.048 0.000 2.841 582 D HA 0.089 4.733 4.640 0.007 0.000 0.244 582 D C -0.527 175.798 176.300 0.041 0.000 1.228 582 D CA 0.586 54.577 54.000 -0.016 0.000 0.872 582 D CB -0.418 40.352 40.800 -0.049 0.000 1.082 582 D HN 0.152 8.522 8.370 -0.000 0.000 0.457 583 T N 0.069 114.686 114.554 0.106 0.000 2.809 583 T HA 0.176 4.530 4.350 0.007 0.000 0.284 583 T C 1.067 175.836 174.700 0.114 0.000 0.992 583 T CA -0.576 61.613 62.100 0.149 0.000 0.957 583 T CB 2.239 71.272 68.868 0.275 0.000 0.942 583 T HN -0.028 8.212 8.240 -0.000 0.000 0.439 584 E N 1.238 121.487 120.200 0.083 0.000 2.481 584 E HA -0.023 4.331 4.350 0.007 0.000 0.195 584 E C 0.173 176.813 176.600 0.068 0.000 1.047 584 E CA 0.152 56.583 56.400 0.052 0.000 0.867 584 E CB 0.345 30.068 29.700 0.038 0.000 0.858 584 E HN 0.456 8.816 8.360 -0.000 0.000 0.513 585 D N 0.795 121.263 120.400 0.112 0.000 2.347 585 D HA -0.006 4.638 4.640 0.007 0.000 0.235 585 D C 0.820 177.224 176.300 0.173 0.000 1.149 585 D CA 0.007 54.081 54.000 0.122 0.000 0.850 585 D CB 0.872 41.748 40.800 0.127 0.000 1.061 585 D HN -0.171 8.199 8.370 -0.000 0.000 0.487 586 E N 2.772 123.053 120.200 0.135 0.000 2.209 586 E HA -0.176 4.178 4.350 0.007 0.000 0.196 586 E C 1.550 178.293 176.600 0.238 0.000 0.993 586 E CA 0.851 57.361 56.400 0.183 0.000 0.819 586 E CB 0.027 29.791 29.700 0.107 0.000 0.745 586 E HN 0.650 9.010 8.360 -0.000 0.000 0.477 587 A N 1.325 124.239 122.820 0.157 0.000 1.855 587 A HA -0.200 4.125 4.320 0.007 0.000 0.215 587 A C 2.169 179.824 177.584 0.119 0.000 1.191 587 A CA 1.894 54.000 52.037 0.114 0.000 0.613 587 A CB -0.357 18.684 19.000 0.069 0.000 0.829 587 A HN 0.090 8.240 8.150 -0.000 0.000 0.442 588 K N -0.561 119.928 120.400 0.148 0.000 2.001 588 K HA -0.189 4.135 4.320 0.007 0.000 0.214 588 K C 1.661 178.417 176.600 0.260 0.000 1.050 588 K CA 2.010 58.392 56.287 0.158 0.000 0.934 588 K CB -0.809 31.834 32.500 0.239 0.000 0.718 588 K HN 0.365 8.615 8.250 -0.000 0.000 0.443 589 F N 0.848 120.942 119.950 0.239 0.000 2.111 589 F HA -0.309 4.219 4.527 0.002 0.000 0.300 589 F C 2.348 178.285 175.800 0.230 0.000 1.088 589 F CA 2.253 60.423 58.000 0.284 0.000 1.243 589 F CB -1.067 38.053 39.000 0.200 0.000 0.996 589 F HN 0.173 8.473 8.300 -0.000 0.000 0.483 590 S N -0.170 115.542 115.700 0.020 0.000 2.348 590 S HA -0.215 4.259 4.470 0.007 0.000 0.221 590 S C 2.018 176.542 174.600 -0.126 0.000 1.033 590 S CA 1.561 59.696 58.200 -0.107 0.000 1.010 590 S CB -0.518 62.707 63.200 0.042 0.000 0.891 590 S HN 0.627 8.937 8.310 -0.000 0.000 0.442 591 E N -0.374 119.765 120.200 -0.102 0.000 2.070 591 E HA -0.221 4.134 4.350 0.007 0.000 0.197 591 E C 1.845 178.335 176.600 -0.183 0.000 1.004 591 E CA 1.645 57.937 56.400 -0.181 0.000 0.805 591 E CB -0.336 29.183 29.700 -0.303 0.000 0.744 591 E HN 0.698 9.058 8.360 -0.000 0.000 0.451 592 W N 0.664 121.930 121.300 -0.057 0.000 2.332 592 W HA -0.217 4.446 4.660 0.005 0.000 0.321 592 W C 2.469 178.956 176.519 -0.054 0.000 1.219 592 W CA 0.647 57.973 57.345 -0.033 0.000 1.277 592 W CB -0.693 28.766 29.460 -0.003 0.000 1.161 592 W HN -0.105 8.075 8.180 -0.000 0.000 0.476 593 V N 0.625 120.566 119.914 0.045 0.000 2.282 593 V HA -0.322 3.802 4.120 0.007 0.000 0.249 593 V C 2.228 178.348 176.094 0.043 0.000 1.057 593 V CA 2.069 64.373 62.300 0.007 0.000 1.032 593 V CB -0.894 30.759 31.823 -0.284 0.000 0.645 593 V HN 0.188 8.378 8.190 -0.000 0.000 0.447 594 E N -0.292 119.889 120.200 -0.032 0.000 2.077 594 E HA -0.219 4.135 4.350 0.007 0.000 0.193 594 E C 2.144 178.754 176.600 0.017 0.000 0.989 594 E CA 1.215 57.589 56.400 -0.043 0.000 0.800 594 E CB -0.409 29.263 29.700 -0.048 0.000 0.746 594 E HN 0.501 8.861 8.360 -0.000 0.000 0.452 595 L N 1.058 122.333 121.223 0.086 0.000 1.989 595 L HA -0.174 4.171 4.340 0.007 0.000 0.211 595 L C 2.341 179.338 176.870 0.211 0.000 1.071 595 L CA 1.495 56.460 54.840 0.208 0.000 0.749 595 L CB -0.482 41.674 42.059 0.161 0.000 0.890 595 L HN 0.057 8.287 8.230 -0.000 0.000 0.431 596 L N -1.331 120.024 121.223 0.219 0.000 2.083 596 L HA -0.195 4.149 4.340 0.007 0.000 0.209 596 L C 2.506 179.483 176.870 0.178 0.000 1.083 596 L CA 0.912 55.896 54.840 0.240 0.000 0.752 596 L CB -0.817 41.439 42.059 0.329 0.000 0.899 596 L HN 0.368 8.598 8.230 -0.000 0.000 0.433 597 L N 0.203 121.420 121.223 -0.011 0.000 2.017 597 L HA -0.208 4.137 4.340 0.007 0.000 0.208 597 L C 1.988 178.639 176.870 -0.366 0.000 1.073 597 L CA 1.959 56.497 54.840 -0.503 0.000 0.745 597 L CB -0.698 40.940 42.059 -0.702 0.000 0.894 597 L HN 0.132 8.362 8.230 -0.000 0.000 0.432 598 D N -0.892 119.303 120.400 -0.341 0.000 2.144 598 D HA -0.223 4.421 4.640 0.007 0.000 0.199 598 D C 2.159 178.079 176.300 -0.634 0.000 0.984 598 D CA 1.209 54.882 54.000 -0.545 0.000 0.834 598 D CB -0.063 40.302 40.800 -0.725 0.000 0.955 598 D HN 0.513 8.883 8.370 -0.000 0.000 0.465 599 Q N -0.048 119.503 119.800 -0.417 0.000 2.096 599 Q HA -0.184 4.160 4.340 0.007 0.000 0.204 599 Q C 1.952 177.863 176.000 -0.148 0.000 0.982 599 Q CA 1.765 57.457 55.803 -0.185 0.000 0.850 599 Q CB -0.049 28.732 28.738 0.071 0.000 0.901 599 Q HN 0.253 8.523 8.270 -0.000 0.000 0.422 600 A N 0.159 122.905 122.820 -0.123 0.000 1.897 600 A HA -0.111 4.213 4.320 0.007 0.000 0.215 600 A C 1.989 179.438 177.584 -0.226 0.000 1.181 600 A CA 0.962 52.936 52.037 -0.105 0.000 0.620 600 A CB -0.575 18.428 19.000 0.004 0.000 0.821 600 A HN 0.415 8.565 8.150 -0.000 0.000 0.443 601 L N -0.943 120.087 121.223 -0.321 0.000 2.046 601 L HA -0.158 4.186 4.340 0.007 0.000 0.208 601 L C 2.511 179.213 176.870 -0.280 0.000 1.077 601 L CA 1.016 55.631 54.840 -0.375 0.000 0.747 601 L CB -0.497 41.342 42.059 -0.366 0.000 0.896 601 L HN 0.447 8.677 8.230 -0.000 0.000 0.432 602 L N 0.120 121.177 121.223 -0.277 0.000 2.083 602 L HA -0.154 4.191 4.340 0.007 0.000 0.209 602 L C 2.577 179.375 176.870 -0.120 0.000 1.083 602 L CA 2.029 56.750 54.840 -0.198 0.000 0.752 602 L CB -0.734 41.194 42.059 -0.218 0.000 0.899 602 L HN 0.154 8.384 8.230 -0.000 0.000 0.433 603 A N -0.910 121.841 122.820 -0.114 0.000 1.873 603 A HA -0.206 4.119 4.320 0.007 0.000 0.215 603 A C 2.255 179.794 177.584 -0.076 0.000 1.186 603 A CA 1.606 53.602 52.037 -0.069 0.000 0.616 603 A CB -0.635 18.335 19.000 -0.050 0.000 0.823 603 A HN 0.524 8.674 8.150 -0.000 0.000 0.442 604 E N -0.067 120.058 120.200 -0.124 0.000 2.016 604 E HA -0.098 4.256 4.350 0.007 0.000 0.190 604 E C 2.180 178.731 176.600 -0.082 0.000 0.985 604 E CA 1.515 57.845 56.400 -0.118 0.000 0.802 604 E CB -0.197 29.358 29.700 -0.242 0.000 0.762 604 E HN 0.529 8.889 8.360 -0.000 0.000 0.448 605 R N -1.604 118.828 120.500 -0.112 0.000 2.161 605 R HA 0.181 4.525 4.340 0.007 0.000 0.213 605 R C 1.305 177.579 176.300 -0.044 0.000 1.055 605 R CA 0.727 56.793 56.100 -0.056 0.000 0.996 605 R CB 0.221 30.485 30.300 -0.061 0.000 0.901 605 R HN 0.394 8.664 8.270 -0.000 0.000 0.456 606 G N 0.769 109.535 108.800 -0.058 0.000 2.176 606 G HA2 -0.293 3.671 3.960 0.007 0.000 0.253 606 G HA3 -0.293 3.671 3.960 0.007 0.000 0.253 606 G C 0.234 175.115 174.900 -0.032 0.000 0.979 606 G CA 0.606 45.684 45.100 -0.036 0.000 0.641 606 G HN 0.504 8.794 8.290 -0.000 0.000 0.530 607 T N -2.379 112.145 114.554 -0.049 0.000 2.762 607 T HA 0.768 5.122 4.350 0.007 0.000 0.301 607 T C -0.942 173.714 174.700 -0.072 0.000 1.299 607 T CA -0.829 61.247 62.100 -0.041 0.000 1.005 607 T CB 2.646 71.500 68.868 -0.023 0.000 1.377 607 T HN 0.820 9.060 8.240 -0.000 0.000 0.504 608 L N 0.875 122.063 121.223 -0.058 0.000 2.445 608 L HA 0.466 4.810 4.340 0.007 0.000 0.262 608 L C 1.240 178.086 176.870 -0.040 0.000 0.974 608 L CA -0.972 53.820 54.840 -0.080 0.000 0.822 608 L CB 2.497 44.491 42.059 -0.108 0.000 1.339 608 L HN 0.868 9.098 8.230 -0.000 0.000 0.409 609 E N 0.530 120.705 120.200 -0.041 0.000 2.070 609 E HA -0.216 4.139 4.350 0.007 0.000 0.197 609 E C -0.069 176.524 176.600 -0.011 0.000 1.004 609 E CA 1.543 57.930 56.400 -0.022 0.000 0.805 609 E CB 0.181 29.867 29.700 -0.023 0.000 0.744 609 E HN 0.451 8.811 8.360 -0.000 0.000 0.451 610 D N -0.965 119.429 120.400 -0.010 0.000 2.502 610 D HA 0.142 4.787 4.640 0.007 0.000 0.301 610 D C -2.122 174.200 176.300 0.037 0.000 1.202 610 D CA -2.271 51.734 54.000 0.008 0.000 0.878 610 D CB 0.892 41.694 40.800 0.003 0.000 1.062 610 D HN -0.216 8.154 8.370 -0.000 0.000 0.499 611 P HA -0.155 4.265 4.420 -0.000 0.000 0.216 611 P C 1.101 178.476 177.300 0.124 0.000 1.157 611 P CA 0.939 64.106 63.100 0.110 0.000 0.880 611 P CB 0.298 32.045 31.700 0.077 0.000 0.791 612 N N -0.858 117.878 118.700 0.060 0.000 2.289 612 N HA -0.131 4.613 4.740 0.007 0.000 0.184 612 N C 1.607 177.133 175.510 0.027 0.000 1.016 612 N CA 0.730 53.798 53.050 0.030 0.000 0.872 612 N CB -0.870 37.624 38.487 0.011 0.000 0.973 612 N HN 0.143 8.523 8.380 -0.000 0.000 0.433 613 L N 0.268 121.521 121.223 0.051 0.000 2.027 613 L HA -0.020 4.324 4.340 0.007 0.000 0.206 613 L C 2.049 178.968 176.870 0.081 0.000 1.074 613 L CA 1.279 56.145 54.840 0.043 0.000 0.745 613 L CB -0.954 41.129 42.059 0.039 0.000 0.898 613 L HN -0.012 8.218 8.230 -0.000 0.000 0.433 614 F N 0.405 120.325 119.950 -0.051 0.000 2.095 614 F HA -0.243 4.288 4.527 0.006 0.000 0.298 614 F C 2.224 177.992 175.800 -0.054 0.000 1.104 614 F CA 1.889 59.856 58.000 -0.056 0.000 1.232 614 F CB -0.603 38.367 39.000 -0.050 0.000 0.987 614 F HN 0.121 8.421 8.300 -0.000 0.000 0.475 615 I N 0.069 120.527 120.570 -0.187 0.000 2.226 615 I HA -0.311 3.864 4.170 0.007 0.000 0.245 615 I C 2.593 178.575 176.117 -0.225 0.000 1.100 615 I CA 1.441 62.560 61.300 -0.301 0.000 1.374 615 I CB -0.458 37.458 38.000 -0.140 0.000 1.057 615 I HN 0.090 8.300 8.210 -0.000 0.000 0.413 616 R N -0.035 120.387 120.500 -0.130 0.000 2.115 616 R HA -0.048 4.296 4.340 0.007 0.000 0.230 616 R C 1.596 177.820 176.300 -0.127 0.000 1.111 616 R CA 0.418 56.455 56.100 -0.105 0.000 0.976 616 R CB -0.169 30.093 30.300 -0.063 0.000 0.870 616 R HN 0.270 8.540 8.270 -0.000 0.000 0.445 620 Q N 1.998 121.714 119.800 -0.140 0.000 1.975 620 Q HA 0.126 4.470 4.340 0.007 0.000 0.205 620 Q C 1.934 177.837 176.000 -0.162 0.000 0.990 620 Q CA 1.740 57.461 55.803 -0.136 0.000 0.845 620 Q CB -0.437 28.212 28.738 -0.148 0.000 0.913 620 Q HN 0.432 8.702 8.270 -0.000 0.000 0.420 621 L N -0.074 120.996 121.223 -0.255 0.000 2.187 621 L HA -0.165 4.180 4.340 0.007 0.000 0.213 621 L C 2.255 179.046 176.870 -0.132 0.000 1.100 621 L CA 0.652 55.295 54.840 -0.329 0.000 0.765 621 L CB -0.381 41.264 42.059 -0.689 0.000 0.904 621 L HN 0.284 8.514 8.230 -0.000 0.000 0.437 622 L N -1.207 119.958 121.223 -0.097 0.000 2.376 622 L HA -0.109 4.235 4.340 0.007 0.000 0.219 622 L C 2.019 178.880 176.870 -0.015 0.000 1.133 622 L CA 0.347 55.169 54.840 -0.029 0.000 0.816 622 L CB 0.007 42.040 42.059 -0.042 0.000 0.933 622 L HN 0.094 8.324 8.230 -0.000 0.000 0.449 623 V N -2.367 117.527 119.914 -0.034 0.000 3.085 623 V HA 0.044 4.168 4.120 0.007 0.000 0.245 623 V C 1.308 177.399 176.094 -0.005 0.000 1.114 623 V CA 0.697 62.986 62.300 -0.019 0.000 1.108 623 V CB 0.275 32.079 31.823 -0.032 0.000 0.798 623 V HN 0.437 8.627 8.190 -0.000 0.000 0.471 624 S N 0.000 115.693 115.700 -0.012 0.000 2.498 624 S HA 0.000 4.474 4.470 0.007 0.000 0.327 624 S CA 0.000 58.206 58.200 0.011 0.000 1.107 624 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 624 S HN 0.000 8.310 8.310 -0.000 0.000 0.517