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 1nha_1_A DATA FIRST_RESID 451 DATA SEQUENCE DVQVTEDAVR RYLTRKPMTT KDLLKKFQTK KTGLSSEQTV NVLAQILKRL DATA SEQUENCE NPERKMINDK MHFSLKE 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 451 D HA 0.000 4.646 4.640 0.010 0.000 0.175 451 D C 0.000 176.308 176.300 0.013 0.000 2.045 451 D CA 0.000 54.005 54.000 0.009 0.000 0.868 451 D CB 0.000 40.803 40.800 0.005 0.000 0.688 452 V N 1.765 121.688 119.914 0.015 0.000 2.495 452 V HA 0.254 4.389 4.120 0.026 0.000 0.298 452 V C -1.023 175.078 176.094 0.011 0.000 1.031 452 V CA -0.155 62.159 62.300 0.023 0.000 0.871 452 V CB 1.557 33.404 31.823 0.040 0.000 0.988 452 V HN 0.207 8.405 8.190 0.013 0.000 0.432 453 Q N 3.738 123.543 119.800 0.008 0.000 2.433 453 Q HA 0.279 4.600 4.340 -0.032 0.000 0.279 453 Q C -1.173 174.808 176.000 -0.031 0.000 1.105 453 Q CA -1.076 54.715 55.803 -0.018 0.000 0.815 453 Q CB 2.849 31.576 28.738 -0.018 0.000 1.403 453 Q HN 0.104 8.386 8.270 0.020 0.000 0.435 454 V N 2.359 122.216 119.914 -0.095 0.000 2.435 454 V HA 0.309 4.367 4.120 -0.104 0.000 0.290 454 V C -1.126 174.900 176.094 -0.114 0.000 1.030 454 V CA -0.319 61.879 62.300 -0.170 0.000 0.881 454 V CB 0.730 32.297 31.823 -0.426 0.000 0.983 454 V HN 0.344 8.473 8.190 -0.101 0.000 0.445 455 T N 4.144 118.667 114.554 -0.052 0.000 2.907 455 T HA 0.366 4.690 4.350 -0.043 0.000 0.290 455 T C 0.082 174.787 174.700 0.008 0.000 1.066 455 T CA -2.087 60.000 62.100 -0.021 0.000 1.012 455 T CB 2.917 71.787 68.868 0.004 0.000 1.184 455 T HN -0.274 7.961 8.240 -0.009 0.000 0.522 456 E N 0.950 121.155 120.200 0.008 0.000 2.118 456 E HA -0.450 3.916 4.350 0.027 0.000 0.195 456 E C 1.799 178.435 176.600 0.060 0.000 0.992 456 E CA 3.508 59.924 56.400 0.027 0.000 0.804 456 E CB -0.064 29.643 29.700 0.012 0.000 0.741 456 E HN 0.525 8.883 8.360 -0.004 0.000 0.458 457 D N -1.320 119.109 120.400 0.049 0.000 2.144 457 D HA -0.248 4.416 4.640 0.039 0.000 0.199 457 D C 1.413 177.759 176.300 0.077 0.000 0.984 457 D CA 3.057 57.085 54.000 0.048 0.000 0.834 457 D CB -0.190 40.627 40.800 0.028 0.000 0.955 457 D HN -0.326 8.048 8.370 0.034 0.016 0.465 458 A N -0.557 122.344 122.820 0.136 0.000 1.845 458 A HA -0.218 4.189 4.320 0.145 0.000 0.215 458 A C 2.228 180.056 177.584 0.407 0.000 1.195 458 A CA 3.127 55.316 52.037 0.254 0.000 0.616 458 A CB -0.528 18.704 19.000 0.386 0.000 0.832 458 A HN -0.751 7.352 8.150 0.114 0.116 0.443 459 V N -1.832 118.350 119.914 0.448 0.000 2.358 459 V HA -0.483 4.047 4.120 0.684 0.000 0.246 459 V C 1.832 178.114 176.094 0.312 0.000 1.047 459 V CA 4.105 66.688 62.300 0.472 0.000 1.035 459 V CB -0.844 31.161 31.823 0.304 0.000 0.658 459 V HN -0.795 7.595 8.190 0.333 0.000 0.452 460 R N -0.288 120.318 120.500 0.177 0.000 2.105 460 R HA -0.386 4.023 4.340 0.114 0.000 0.239 460 R C 1.902 178.246 176.300 0.074 0.000 1.135 460 R CA 3.575 59.740 56.100 0.109 0.000 0.967 460 R CB -0.282 30.058 30.300 0.066 0.000 0.861 460 R HN 0.389 8.649 8.270 0.158 0.105 0.442 461 R N -1.943 118.567 120.500 0.017 0.000 2.091 461 R HA -0.273 4.021 4.340 -0.077 0.000 0.238 461 R C 2.508 178.718 176.300 -0.149 0.000 1.136 461 R CA 3.028 59.055 56.100 -0.121 0.000 0.959 461 R CB -0.723 29.416 30.300 -0.268 0.000 0.856 461 R HN -0.178 8.015 8.270 0.047 0.106 0.437 462 Y N -1.898 118.416 120.300 0.022 0.000 2.220 462 Y HA -0.258 4.290 4.550 -0.004 0.000 0.291 462 Y C 2.374 178.291 175.900 0.029 0.000 1.129 462 Y CA 3.457 61.562 58.100 0.008 0.000 1.161 462 Y CB -0.296 38.156 38.460 -0.014 0.000 0.997 462 Y HN -0.806 7.435 8.280 0.098 0.098 0.522 463 L N -0.994 120.351 121.223 0.204 0.000 2.046 463 L HA -0.315 4.263 4.340 0.166 -0.139 0.208 463 L C 2.717 179.644 176.870 0.096 0.000 1.077 463 L CA 2.756 57.687 54.840 0.152 0.000 0.747 463 L CB -0.180 41.969 42.059 0.149 0.000 0.896 463 L HN -0.373 7.917 8.230 0.226 0.076 0.432 464 T N -5.334 109.259 114.554 0.064 0.000 2.867 464 T HA -0.258 4.116 4.350 0.039 0.000 0.268 464 T C 1.508 176.221 174.700 0.023 0.000 1.057 464 T CA 2.462 64.582 62.100 0.034 0.000 1.136 464 T CB 0.105 68.980 68.868 0.012 0.000 0.874 464 T HN -0.022 8.256 8.240 0.064 0.000 0.466 465 R N 0.752 121.266 120.500 0.023 0.000 2.052 465 R HA -0.009 4.332 4.340 0.002 0.000 0.226 465 R C 0.156 176.473 176.300 0.028 0.000 1.145 465 R CA 1.288 57.398 56.100 0.015 0.000 0.952 465 R CB 0.951 31.253 30.300 0.004 0.000 0.847 465 R HN -0.591 7.574 8.270 0.030 0.124 0.431 466 K N -3.056 117.376 120.400 0.054 0.000 2.532 466 K HA 0.522 4.853 4.320 0.018 0.000 0.265 466 K C -2.732 173.906 176.600 0.063 0.000 0.948 466 K CA -3.168 53.142 56.287 0.039 0.000 0.842 466 K CB 1.167 33.682 32.500 0.026 0.000 1.392 466 K HN 0.147 8.446 8.250 0.082 0.000 0.436 467 P HA 0.224 4.923 4.420 0.129 -0.201 0.271 467 P C -1.094 176.281 177.300 0.125 0.000 1.226 467 P CA -0.256 62.886 63.100 0.069 0.000 0.765 467 P CB 0.381 32.073 31.700 -0.014 0.000 0.835 468 M N 3.573 123.327 119.600 0.256 0.000 2.572 468 M HA 0.327 5.031 4.480 0.374 0.000 0.299 468 M C -0.209 176.326 176.300 0.392 0.000 1.205 468 M CA -1.003 54.483 55.300 0.310 0.000 0.876 468 M CB 5.195 37.891 32.600 0.161 0.000 1.728 468 M HN 0.234 8.684 8.290 0.268 0.000 0.458 469 T N -1.511 113.215 114.554 0.287 0.000 2.881 469 T HA 0.347 4.948 4.350 0.417 0.000 0.278 469 T C 1.223 176.069 174.700 0.243 0.000 0.982 469 T CA -2.082 60.161 62.100 0.239 0.000 0.989 469 T CB 2.282 71.119 68.868 -0.052 0.000 1.058 469 T HN 0.194 8.783 8.240 0.250 -0.200 0.529 470 T N -0.364 114.361 114.554 0.286 0.000 2.684 470 T HA -0.460 3.865 4.350 -0.042 0.000 0.267 470 T C 1.672 176.400 174.700 0.046 0.000 1.036 470 T CA 4.317 66.462 62.100 0.074 0.000 1.148 470 T CB -0.344 68.564 68.868 0.067 0.000 0.863 470 T HN 0.621 9.157 8.240 0.493 0.000 0.436 471 K N 1.788 122.219 120.400 0.052 0.000 2.057 471 K HA -0.310 4.023 4.320 0.022 0.000 0.207 471 K C 1.637 178.248 176.600 0.018 0.000 1.049 471 K CA 3.291 59.593 56.287 0.027 0.000 0.931 471 K CB -0.450 32.060 32.500 0.017 0.000 0.714 471 K HN -0.292 8.000 8.250 0.070 0.000 0.440 472 D N -0.125 120.289 120.400 0.023 0.000 2.144 472 D HA -0.240 4.392 4.640 -0.013 0.000 0.199 472 D C 2.658 178.927 176.300 -0.052 0.000 0.984 472 D CA 3.070 57.068 54.000 -0.003 0.000 0.834 472 D CB -0.364 40.453 40.800 0.030 0.000 0.955 472 D HN -0.650 7.669 8.370 0.042 0.077 0.465 473 L N -1.045 120.166 121.223 -0.021 0.000 2.046 473 L HA -0.333 3.903 4.340 -0.173 0.000 0.208 473 L C 2.252 179.161 176.870 0.066 0.000 1.077 473 L CA 2.825 57.648 54.840 -0.029 0.000 0.747 473 L CB -0.293 41.793 42.059 0.046 0.000 0.896 473 L HN -0.165 7.977 8.230 0.020 0.100 0.432 474 L N -1.272 119.995 121.223 0.072 0.000 1.970 474 L HA -0.387 4.056 4.340 0.171 0.000 0.212 474 L C 2.146 179.063 176.870 0.077 0.000 1.071 474 L CA 3.390 58.291 54.840 0.101 0.000 0.751 474 L CB -0.213 41.874 42.059 0.046 0.000 0.889 474 L HN -0.535 7.719 8.230 0.040 0.000 0.432 475 K N -2.105 118.300 120.400 0.009 0.000 2.209 475 K HA -0.398 3.925 4.320 0.005 0.000 0.204 475 K C 2.443 178.996 176.600 -0.078 0.000 1.048 475 K CA 3.304 59.580 56.287 -0.019 0.000 0.940 475 K CB -0.424 32.060 32.500 -0.027 0.000 0.729 475 K HN -0.531 7.720 8.250 0.002 0.000 0.451 476 K N 0.116 120.405 120.400 -0.185 0.000 2.152 476 K HA -0.243 3.877 4.320 -0.333 0.000 0.206 476 K C 1.284 177.602 176.600 -0.470 0.000 1.048 476 K CA 2.274 58.305 56.287 -0.427 0.000 0.933 476 K CB -0.180 31.859 32.500 -0.768 0.000 0.721 476 K HN -0.202 7.837 8.250 -0.152 0.119 0.447 477 F N -5.172 114.719 119.950 -0.099 0.000 2.660 477 F HA 0.068 4.573 4.527 -0.037 0.000 0.297 477 F C -0.274 175.508 175.800 -0.030 0.000 1.132 477 F CA 0.012 57.981 58.000 -0.051 0.000 1.372 477 F CB -0.698 38.277 39.000 -0.042 0.000 1.003 477 F HN -0.705 7.475 8.300 0.006 0.124 0.524 478 Q N -1.890 117.952 119.800 0.071 0.000 2.390 478 Q HA 0.115 4.496 4.340 0.070 0.000 0.216 478 Q C 1.666 177.681 176.000 0.026 0.000 0.916 478 Q CA 0.925 56.758 55.803 0.050 0.000 0.911 478 Q CB 0.828 29.583 28.738 0.027 0.000 1.035 478 Q HN -0.188 7.878 8.270 -0.001 0.204 0.541 479 T N 0.741 115.294 114.554 -0.001 0.000 2.720 479 T HA -0.235 4.115 4.350 0.000 0.000 0.268 479 T C 0.450 175.159 174.700 0.014 0.000 1.037 479 T CA 2.589 64.688 62.100 -0.003 0.000 1.144 479 T CB 0.091 68.945 68.868 -0.024 0.000 0.864 479 T HN -0.567 7.658 8.240 -0.026 0.000 0.444 480 K N 0.775 121.191 120.400 0.026 0.000 2.118 480 K HA 0.132 4.473 4.320 0.035 0.000 0.267 480 K C -1.093 175.543 176.600 0.060 0.000 0.991 480 K CA -0.818 55.497 56.287 0.046 0.000 0.916 480 K CB 0.970 33.508 32.500 0.063 0.000 1.041 480 K HN -0.102 8.152 8.250 0.020 0.008 0.455 481 K N 4.556 124.985 120.400 0.049 0.000 2.294 481 K HA -0.083 4.261 4.320 0.041 0.000 0.288 481 K C 0.415 177.047 176.600 0.054 0.000 1.072 481 K CA 0.800 57.113 56.287 0.044 0.000 0.960 481 K CB -0.716 31.802 32.500 0.031 0.000 1.043 481 K HN 0.377 8.652 8.250 0.042 0.000 0.455 482 T N 3.324 117.914 114.554 0.060 0.000 3.014 482 T HA -0.049 4.342 4.350 0.069 0.000 0.263 482 T C 0.495 175.212 174.700 0.028 0.000 1.078 482 T CA 0.255 62.389 62.100 0.056 0.000 1.135 482 T CB 0.828 69.732 68.868 0.060 0.000 0.895 482 T HN 0.224 8.500 8.240 0.060 0.000 0.480 483 G N 1.107 109.920 108.800 0.022 0.000 2.284 483 G HA2 -0.257 3.710 3.960 0.013 0.000 0.230 483 G HA3 -0.257 3.709 3.960 0.010 0.000 0.230 483 G C -0.691 174.211 174.900 0.004 0.000 1.021 483 G CA 0.111 45.218 45.100 0.012 0.000 0.619 483 G HN 0.132 8.438 8.290 0.027 0.000 0.510 484 L N 1.082 122.304 121.223 -0.001 0.000 2.357 484 L HA 0.162 4.497 4.340 -0.009 0.000 0.273 484 L C 0.096 176.962 176.870 -0.006 0.000 1.080 484 L CA -0.711 54.123 54.840 -0.009 0.000 0.803 484 L CB 0.694 42.739 42.059 -0.024 0.000 1.174 484 L HN -0.688 7.444 8.230 0.002 0.098 0.443 485 S N 0.479 116.174 115.700 -0.008 0.000 2.566 485 S HA -0.057 4.413 4.470 -0.000 0.000 0.280 485 S C 1.232 175.829 174.600 -0.006 0.000 1.343 485 S CA 0.613 58.810 58.200 -0.005 0.000 1.036 485 S CB 0.582 63.779 63.200 -0.006 0.000 0.866 485 S HN 0.171 8.475 8.310 -0.010 0.000 0.526 486 S N 3.086 118.785 115.700 -0.000 0.000 2.383 486 S HA -0.428 4.046 4.470 0.006 0.000 0.229 486 S C 2.102 176.698 174.600 -0.007 0.000 1.030 486 S CA 3.166 61.367 58.200 0.002 0.000 1.002 486 S CB -0.043 63.161 63.200 0.007 0.000 0.829 486 S HN 0.553 8.864 8.310 0.002 0.000 0.467 487 E N 0.057 120.252 120.200 -0.009 0.000 2.077 487 E HA -0.323 4.020 4.350 -0.011 0.000 0.193 487 E C 1.964 178.552 176.600 -0.021 0.000 0.989 487 E CA 2.721 59.114 56.400 -0.013 0.000 0.800 487 E CB -0.504 29.190 29.700 -0.010 0.000 0.746 487 E HN 0.255 8.597 8.360 -0.006 0.014 0.452 488 Q N -2.847 116.939 119.800 -0.024 0.000 2.124 488 Q HA -0.257 4.063 4.340 -0.033 0.000 0.202 488 Q C 2.707 178.676 176.000 -0.051 0.000 0.977 488 Q CA 2.911 58.694 55.803 -0.034 0.000 0.850 488 Q CB -0.833 27.886 28.738 -0.033 0.000 0.901 488 Q HN -0.544 7.626 8.270 -0.019 0.089 0.429 489 T N 2.438 116.961 114.554 -0.053 0.000 2.788 489 T HA -0.320 3.957 4.350 -0.122 0.000 0.268 489 T C 2.159 176.815 174.700 -0.073 0.000 1.044 489 T CA 4.395 66.446 62.100 -0.081 0.000 1.139 489 T CB -0.588 68.248 68.868 -0.053 0.000 0.867 489 T HN -0.486 7.634 8.240 -0.037 0.099 0.454 490 V N 1.872 121.760 119.914 -0.043 0.000 2.295 490 V HA -0.497 3.603 4.120 -0.034 0.000 0.246 490 V C 2.043 178.110 176.094 -0.045 0.000 1.049 490 V CA 4.514 66.792 62.300 -0.036 0.000 1.024 490 V CB -0.953 30.857 31.823 -0.021 0.000 0.648 490 V HN -0.440 7.630 8.190 -0.033 0.100 0.447 491 N N -0.020 118.654 118.700 -0.043 0.000 2.120 491 N HA -0.240 4.478 4.740 -0.037 0.000 0.188 491 N C 2.802 178.278 175.510 -0.056 0.000 1.024 491 N CA 2.977 56.001 53.050 -0.043 0.000 0.852 491 N CB -0.469 37.996 38.487 -0.036 0.000 1.003 491 N HN -0.681 7.675 8.380 -0.040 0.000 0.424 492 V N 0.758 120.628 119.914 -0.073 0.000 2.379 492 V HA -0.282 3.793 4.120 -0.075 0.000 0.245 492 V C 2.132 178.161 176.094 -0.108 0.000 1.044 492 V CA 3.783 66.028 62.300 -0.091 0.000 1.036 492 V CB -0.436 31.317 31.823 -0.116 0.000 0.664 492 V HN 0.085 8.231 8.190 -0.073 0.000 0.453 493 L N 0.049 121.200 121.223 -0.120 0.000 2.083 493 L HA -0.359 3.894 4.340 -0.145 0.000 0.209 493 L C 1.618 178.434 176.870 -0.090 0.000 1.083 493 L CA 3.380 58.150 54.840 -0.118 0.000 0.752 493 L CB -0.482 41.520 42.059 -0.095 0.000 0.899 493 L HN 0.653 8.692 8.230 -0.114 0.122 0.433 494 A N -2.283 120.493 122.820 -0.073 0.000 1.929 494 A HA -0.281 3.994 4.320 -0.075 0.000 0.216 494 A C 2.291 179.838 177.584 -0.061 0.000 1.176 494 A CA 2.848 54.846 52.037 -0.065 0.000 0.628 494 A CB -0.630 18.343 19.000 -0.046 0.000 0.816 494 A HN 0.027 8.120 8.150 -0.069 0.016 0.444 495 Q N -1.200 118.565 119.800 -0.058 0.000 2.163 495 Q HA -0.239 4.076 4.340 -0.041 0.000 0.198 495 Q C 2.354 178.323 176.000 -0.052 0.000 0.954 495 Q CA 2.424 58.198 55.803 -0.049 0.000 0.851 495 Q CB 0.359 29.070 28.738 -0.044 0.000 0.928 495 Q HN -0.643 7.501 8.270 -0.062 0.090 0.459 496 I N 1.217 121.748 120.570 -0.065 0.000 2.179 496 I HA -0.471 3.669 4.170 -0.049 0.000 0.242 496 I C 1.062 177.145 176.117 -0.056 0.000 1.088 496 I CA 3.874 65.138 61.300 -0.061 0.000 1.357 496 I CB 0.217 38.169 38.000 -0.080 0.000 1.051 496 I HN 0.609 8.657 8.210 -0.075 0.117 0.409 497 L N -2.064 119.112 121.223 -0.079 0.000 2.042 497 L HA -0.535 3.749 4.340 -0.093 0.000 0.210 497 L C 1.956 178.779 176.870 -0.078 0.000 1.076 497 L CA 3.319 58.096 54.840 -0.105 0.000 0.749 497 L CB -0.598 41.352 42.059 -0.182 0.000 0.893 497 L HN -0.472 7.706 8.230 -0.087 0.000 0.432 498 K N -2.656 117.707 120.400 -0.061 0.000 2.057 498 K HA -0.381 3.920 4.320 -0.032 0.000 0.207 498 K C 1.968 178.556 176.600 -0.021 0.000 1.049 498 K CA 3.137 59.402 56.287 -0.035 0.000 0.931 498 K CB -0.322 32.161 32.500 -0.029 0.000 0.714 498 K HN -0.731 7.479 8.250 -0.066 0.000 0.440 499 R N -1.683 118.803 120.500 -0.023 0.000 2.081 499 R HA -0.214 4.120 4.340 -0.010 0.000 0.235 499 R C 2.014 178.309 176.300 -0.007 0.000 1.131 499 R CA 2.064 58.156 56.100 -0.014 0.000 0.960 499 R CB -0.276 30.014 30.300 -0.017 0.000 0.856 499 R HN -0.733 7.519 8.270 -0.032 0.000 0.436 500 L N -2.640 118.577 121.223 -0.010 0.000 2.141 500 L HA -0.190 4.180 4.340 0.008 -0.025 0.209 500 L C -0.222 176.655 176.870 0.012 0.000 1.094 500 L CA 1.360 56.202 54.840 0.003 0.000 0.763 500 L CB 0.624 42.685 42.059 0.003 0.000 0.908 500 L HN -0.230 7.935 8.230 -0.020 0.054 0.437 501 N N -3.432 115.272 118.700 0.006 0.000 2.699 501 N HA -0.216 4.538 4.740 0.022 0.000 0.257 501 N C -2.292 173.249 175.510 0.051 0.000 1.077 501 N CA 0.599 53.664 53.050 0.025 0.000 0.702 501 N CB -1.246 37.257 38.487 0.026 0.000 0.886 501 N HN -0.236 8.035 8.380 -0.009 0.104 0.549 502 P HA -0.058 4.426 4.420 0.108 0.000 0.274 502 P C -1.222 176.199 177.300 0.202 0.000 1.237 502 P CA -0.153 63.023 63.100 0.127 0.000 0.793 502 P CB 0.727 32.495 31.700 0.114 0.000 0.977 503 E N -0.104 120.211 120.200 0.191 0.000 2.345 503 E HA 0.063 4.490 4.350 0.129 0.000 0.259 503 E C -0.594 176.103 176.600 0.161 0.000 1.117 503 E CA -0.964 55.526 56.400 0.150 0.000 0.913 503 E CB 1.765 31.518 29.700 0.089 0.000 1.057 503 E HN 0.023 8.484 8.360 0.169 0.000 0.432 504 R N 0.329 120.855 120.500 0.044 0.000 2.445 504 R HA 0.447 4.736 4.340 -0.289 -0.122 0.308 504 R C -0.343 175.899 176.300 -0.096 0.000 0.961 504 R CA -0.787 55.242 56.100 -0.118 0.000 0.862 504 R CB 1.437 31.668 30.300 -0.116 0.000 1.144 504 R HN 0.247 8.544 8.270 0.046 0.000 0.447 505 K N 3.044 123.363 120.400 -0.135 0.000 2.477 505 K HA 0.435 4.729 4.320 -0.044 0.000 0.255 505 K C -1.447 175.123 176.600 -0.050 0.000 0.952 505 K CA -1.350 54.901 56.287 -0.059 0.000 0.826 505 K CB 4.273 36.764 32.500 -0.015 0.000 1.331 505 K HN 0.950 9.055 8.250 -0.241 0.000 0.437 506 M N 0.450 120.038 119.600 -0.020 0.000 2.044 506 M HA 0.789 5.487 4.480 0.007 -0.214 0.333 506 M C -0.849 175.470 176.300 0.033 0.000 1.004 506 M CA -0.512 54.790 55.300 0.004 0.000 0.954 506 M CB 0.350 32.940 32.600 -0.015 0.000 1.468 506 M HN 0.299 8.578 8.290 -0.019 0.000 0.414 507 I N 4.290 124.920 120.570 0.099 0.000 2.474 507 I HA 0.217 4.390 4.170 0.006 0.000 0.294 507 I C -0.423 175.734 176.117 0.067 0.000 1.005 507 I CA -0.604 60.722 61.300 0.043 0.000 1.113 507 I CB 2.345 40.296 38.000 -0.082 0.000 1.289 507 I HN 0.864 9.201 8.210 0.213 0.000 0.436 508 N N 5.950 124.663 118.700 0.023 0.000 2.707 508 N HA -0.374 4.374 4.740 0.012 0.000 0.253 508 N C -1.106 174.427 175.510 0.039 0.000 0.998 508 N CA 0.827 53.893 53.050 0.026 0.000 0.751 508 N CB -1.632 36.870 38.487 0.025 0.000 0.920 508 N HN 0.644 9.025 8.380 0.003 0.000 0.539 509 D N -7.778 112.639 120.400 0.029 0.000 2.800 509 D HA -0.435 4.210 4.640 0.008 0.000 0.232 509 D C -1.498 174.813 176.300 0.019 0.000 1.137 509 D CA 1.236 55.246 54.000 0.017 0.000 0.718 509 D CB -0.300 40.505 40.800 0.010 0.000 1.084 509 D HN 0.341 8.719 8.370 0.023 0.006 0.432 510 K N -3.532 116.895 120.400 0.045 0.000 2.502 510 K HA 0.366 4.659 4.320 -0.045 0.000 0.257 510 K C -1.451 175.123 176.600 -0.043 0.000 0.938 510 K CA -1.610 54.679 56.287 0.003 0.000 0.819 510 K CB 3.682 36.228 32.500 0.077 0.000 1.333 510 K HN 0.007 8.175 8.250 0.072 0.126 0.434 511 M N 1.638 121.110 119.600 -0.214 0.000 2.120 511 M HA 0.450 4.969 4.480 -0.190 -0.153 0.354 511 M C -0.961 175.024 176.300 -0.526 0.000 1.287 511 M CA 0.316 55.442 55.300 -0.289 0.000 1.103 511 M CB 0.374 32.811 32.600 -0.273 0.000 1.623 511 M HN 0.388 8.548 8.290 -0.216 0.000 0.471 512 H N 2.850 121.740 119.070 -0.300 0.000 2.865 512 H HA 0.561 5.018 4.556 -0.166 0.000 0.372 512 H C -1.523 173.560 175.328 -0.408 0.000 1.173 512 H CA -0.933 54.969 56.048 -0.245 0.000 1.147 512 H CB 4.580 34.298 29.762 -0.075 0.000 1.805 512 H HN 0.958 9.032 8.280 -0.158 0.111 0.553 513 F N -0.370 119.669 119.950 0.148 0.000 2.458 513 F HA 0.677 5.441 4.527 0.077 -0.191 0.336 513 F C -0.585 175.270 175.800 0.092 0.000 1.114 513 F CA -1.186 56.869 58.000 0.093 0.000 0.987 513 F CB 2.550 41.592 39.000 0.069 0.000 1.130 513 F HN 0.823 9.215 8.300 0.372 0.131 0.458 514 S N -0.100 115.734 115.700 0.224 0.000 2.546 514 S HA 0.375 4.939 4.470 0.157 0.000 0.272 514 S C -1.918 172.755 174.600 0.121 0.000 1.140 514 S CA -1.235 57.053 58.200 0.146 0.000 0.920 514 S CB 1.880 65.133 63.200 0.088 0.000 1.083 514 S HN -0.101 8.336 8.310 0.211 0.000 0.476 515 L N 4.891 126.174 121.223 0.100 0.000 2.331 515 L HA 0.238 4.625 4.340 0.079 0.000 0.275 515 L C -1.122 175.780 176.870 0.053 0.000 1.022 515 L CA -0.490 54.396 54.840 0.077 0.000 0.812 515 L CB 2.832 44.935 42.059 0.074 0.000 1.257 515 L HN 0.270 8.561 8.230 0.101 0.000 0.435 516 K N 2.611 123.037 120.400 0.043 0.000 2.478 516 K HA 0.183 4.520 4.320 0.028 0.000 0.236 516 K C -0.472 176.143 176.600 0.025 0.000 1.021 516 K CA -0.609 55.696 56.287 0.030 0.000 1.010 516 K CB 0.156 32.672 32.500 0.026 0.000 1.331 516 K HN 0.310 8.588 8.250 0.045 0.000 0.470 517 E N 0.000 120.213 120.200 0.021 0.000 2.725 517 E HA 0.000 4.361 4.350 0.018 0.000 0.291 517 E CA 0.000 56.410 56.400 0.016 0.000 0.976 517 E CB 0.000 29.707 29.700 0.012 0.000 0.812 517 E HN 0.000 8.373 8.360 0.022 0.000 0.440