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 2do3_1_A DATA FIRST_RESID 455 DATA SEQUENCE GSSGSSGEFP AQELRKYFKM GDHVKVIAGR FEGDTGLIVR VEENFVILFS DATA SEQUENCE DLTMHELKVL PRDLQLCSE 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 455 G HA2 0.000 nan 3.960 nan 0.000 0.000 455 G HA3 0.000 3.935 3.960 -0.042 0.000 0.000 455 G C 0.000 174.885 174.900 -0.025 0.000 0.000 455 G CA 0.000 45.080 45.100 -0.033 0.000 0.000 456 S N -0.222 115.465 115.700 -0.022 0.000 2.730 456 S HA 0.169 4.630 4.470 -0.014 0.000 0.284 456 S C 0.046 174.637 174.600 -0.014 0.000 1.153 456 S CA -0.834 57.357 58.200 -0.016 0.000 0.995 456 S CB 1.219 64.412 63.200 -0.013 0.000 1.058 456 S HN -0.011 8.284 8.310 -0.025 0.000 0.552 457 S N 0.621 116.316 115.700 -0.009 0.000 2.546 457 S HA 0.014 4.482 4.470 -0.004 0.000 0.290 457 S C -0.169 174.429 174.600 -0.003 0.000 1.290 457 S CA 0.753 58.950 58.200 -0.005 0.000 1.069 457 S CB 0.306 63.504 63.200 -0.003 0.000 0.846 457 S HN 0.176 8.481 8.310 -0.008 0.000 0.495 458 G N 2.044 110.845 108.800 0.002 0.000 2.488 458 G HA2 0.155 4.119 3.960 0.006 0.000 0.301 458 G HA3 0.155 4.116 3.960 0.002 0.000 0.301 458 G C -1.179 173.734 174.900 0.021 0.000 1.339 458 G CA -0.136 44.968 45.100 0.007 0.000 0.803 458 G HN -0.267 8.026 8.290 0.004 0.000 0.482 459 S N -1.263 114.455 115.700 0.029 0.000 2.517 459 S HA 0.058 4.560 4.470 0.052 0.000 0.228 459 S C 0.267 174.922 174.600 0.091 0.000 1.060 459 S CA 0.148 58.378 58.200 0.051 0.000 0.937 459 S CB 0.826 64.048 63.200 0.036 0.000 0.840 459 S HN -0.027 8.296 8.310 0.022 0.000 0.546 460 S N 3.680 119.424 115.700 0.073 0.000 2.516 460 S HA 0.070 4.645 4.470 0.175 0.000 0.282 460 S C -0.445 174.178 174.600 0.038 0.000 1.286 460 S CA 0.524 58.783 58.200 0.099 0.000 1.066 460 S CB 0.457 63.691 63.200 0.056 0.000 0.884 460 S HN -0.373 7.964 8.310 0.046 0.000 0.491 461 G N 2.103 110.921 108.800 0.031 0.000 2.511 461 G HA2 0.218 3.991 3.960 -0.312 0.000 0.318 461 G HA3 0.218 3.734 3.960 -0.739 0.000 0.318 461 G C -2.047 172.306 174.900 -0.912 0.000 1.210 461 G CA -0.897 43.900 45.100 -0.506 0.000 0.969 461 G HN -0.132 8.366 8.290 0.347 0.000 0.484 462 E N 0.321 120.040 120.200 -0.801 0.000 1.943 462 E HA -0.109 4.055 4.350 -0.310 0.000 0.254 462 E C -1.144 175.083 176.600 -0.622 0.000 1.239 462 E CA 0.809 56.893 56.400 -0.526 0.000 1.027 462 E CB -0.186 29.325 29.700 -0.316 0.000 1.087 462 E HN 0.135 8.111 8.360 -0.640 0.000 0.437 463 F N 6.254 126.206 119.950 0.003 0.000 2.449 463 F HA 0.341 4.871 4.527 0.006 0.000 0.329 463 F C -1.105 174.699 175.800 0.006 0.000 1.245 463 F CA -3.053 54.950 58.000 0.005 0.000 1.193 463 F CB 0.189 39.193 39.000 0.007 0.000 1.425 463 F HN -0.207 7.977 8.300 -0.163 0.018 0.544 464 P HA -0.084 4.376 4.420 0.066 0.000 0.234 464 P C -1.139 176.210 177.300 0.082 0.000 1.167 464 P CA 0.203 63.349 63.100 0.077 0.000 0.763 464 P CB 0.505 32.229 31.700 0.040 0.000 0.835 465 A N 0.163 123.049 122.820 0.111 0.000 2.316 465 A HA 0.222 4.577 4.320 0.059 0.000 0.324 465 A C -1.049 176.577 177.584 0.070 0.000 1.375 465 A CA -0.621 51.463 52.037 0.079 0.000 0.882 465 A CB 0.534 19.578 19.000 0.074 0.000 1.152 465 A HN -0.434 7.727 8.150 0.161 0.086 0.512 466 Q N 4.301 124.131 119.800 0.050 0.000 2.563 466 Q HA 0.042 4.396 4.340 0.022 0.000 0.232 466 Q C -0.740 175.271 176.000 0.018 0.000 1.106 466 Q CA -0.878 54.943 55.803 0.031 0.000 0.913 466 Q CB 0.027 28.785 28.738 0.033 0.000 1.175 466 Q HN 0.432 8.730 8.270 0.047 0.000 0.540 467 E N 3.669 123.877 120.200 0.013 0.000 2.014 467 E HA 0.130 4.489 4.350 0.016 0.000 0.275 467 E C -1.009 175.595 176.600 0.006 0.000 0.997 467 E CA -0.977 55.431 56.400 0.014 0.000 0.804 467 E CB -0.091 29.622 29.700 0.023 0.000 1.090 467 E HN 0.320 8.686 8.360 0.009 0.000 0.401 468 L N 5.717 126.939 121.223 -0.001 0.000 2.312 468 L HA 0.076 4.410 4.340 -0.009 0.000 0.287 468 L C -0.132 176.718 176.870 -0.034 0.000 1.091 468 L CA -0.014 54.819 54.840 -0.012 0.000 0.846 468 L CB -0.251 41.800 42.059 -0.013 0.000 1.219 468 L HN 0.300 8.531 8.230 0.001 0.000 0.439 469 R N 4.184 124.660 120.500 -0.040 0.000 2.575 469 R HA 0.358 4.588 4.340 -0.183 0.000 0.293 469 R C -0.288 175.914 176.300 -0.163 0.000 0.983 469 R CA -0.618 55.408 56.100 -0.123 0.000 0.887 469 R CB 2.455 32.740 30.300 -0.025 0.000 1.184 469 R HN 0.006 8.268 8.270 -0.012 0.000 0.445 470 K N 2.012 122.208 120.400 -0.341 0.000 2.063 470 K HA -0.277 4.008 4.320 -0.058 0.000 0.208 470 K C -0.074 176.417 176.600 -0.181 0.000 1.048 470 K CA 1.687 57.829 56.287 -0.242 0.000 0.928 470 K CB -0.169 32.133 32.500 -0.330 0.000 0.713 470 K HN 0.302 8.276 8.250 -0.459 0.000 0.442 471 Y N -0.798 119.450 120.300 -0.086 0.000 2.849 471 Y HA -0.194 4.133 4.550 -0.371 0.000 0.362 471 Y C -1.042 174.859 175.900 0.003 0.000 1.320 471 Y CA -1.185 56.817 58.100 -0.163 0.000 1.678 471 Y CB -1.346 37.053 38.460 -0.102 0.000 1.220 471 Y HN -0.587 7.023 8.280 -1.102 0.009 0.518 472 F N 2.750 122.768 119.950 0.114 0.000 2.539 472 F HA -0.219 4.325 4.527 0.029 0.000 0.393 472 F C 0.152 175.985 175.800 0.055 0.000 1.032 472 F CA -0.729 57.303 58.000 0.054 0.000 1.120 472 F CB -0.972 38.047 39.000 0.032 0.000 1.014 472 F HN 0.039 7.978 8.300 -0.602 0.000 0.546 473 K N 4.567 125.100 120.400 0.221 0.000 2.221 473 K HA 0.248 4.640 4.320 0.120 0.000 0.243 473 K C -0.941 175.709 176.600 0.083 0.000 0.968 473 K CA -2.278 54.084 56.287 0.126 0.000 0.846 473 K CB 3.083 35.641 32.500 0.096 0.000 1.141 473 K HN 0.051 8.430 8.250 0.216 0.000 0.434 474 M N 0.910 120.543 119.600 0.055 0.000 2.252 474 M HA -0.635 4.014 4.480 0.041 -0.144 0.329 474 M C 1.380 177.686 176.300 0.010 0.000 1.101 474 M CA 2.471 57.791 55.300 0.034 0.000 1.117 474 M CB -0.016 32.599 32.600 0.025 0.000 1.563 474 M HN 0.107 8.429 8.290 0.053 0.000 0.445 475 G N 4.035 112.837 108.800 0.002 0.000 2.253 475 G HA2 -0.445 3.501 3.960 -0.024 0.000 0.251 475 G HA3 -0.445 3.483 3.960 -0.054 0.000 0.251 475 G C -0.805 174.083 174.900 -0.019 0.000 0.998 475 G CA -0.316 44.768 45.100 -0.026 0.000 0.621 475 G HN 0.687 8.985 8.290 0.013 0.000 0.524 476 D N 1.105 121.509 120.400 0.006 0.000 2.253 476 D HA 0.189 4.837 4.640 0.012 0.000 0.249 476 D C -1.231 175.093 176.300 0.041 0.000 1.049 476 D CA -0.082 53.930 54.000 0.020 0.000 0.929 476 D CB 1.899 42.717 40.800 0.030 0.000 1.176 476 D HN -0.536 7.740 8.370 0.015 0.104 0.437 477 H N 1.559 120.598 119.070 -0.051 0.000 2.502 477 H HA 0.282 4.921 4.556 -0.052 -0.115 0.327 477 H C -1.014 174.243 175.328 -0.118 0.000 1.099 477 H CA 0.070 56.080 56.048 -0.063 0.000 1.323 477 H CB 1.427 31.162 29.762 -0.045 0.000 1.450 477 H HN 0.271 8.625 8.280 0.122 0.000 0.502 478 V N -1.403 118.049 119.914 -0.770 0.000 3.007 478 V HA 0.634 4.524 4.120 -0.585 -0.122 0.311 478 V C -2.686 172.986 176.094 -0.703 0.000 1.120 478 V CA -2.298 59.587 62.300 -0.691 0.000 0.980 478 V CB 3.514 34.944 31.823 -0.656 0.000 1.033 478 V HN 0.814 8.529 8.190 -0.792 0.000 0.429 479 K N 1.637 121.764 120.400 -0.455 0.000 2.221 479 K HA 0.433 4.597 4.320 -0.261 0.000 0.243 479 K C -1.623 174.870 176.600 -0.177 0.000 0.968 479 K CA -2.190 53.941 56.287 -0.261 0.000 0.846 479 K CB 4.193 36.613 32.500 -0.134 0.000 1.141 479 K HN 0.733 8.612 8.250 -0.421 0.118 0.434 480 V N 3.153 123.012 119.914 -0.091 0.000 2.328 480 V HA 0.291 4.514 4.120 -0.049 -0.133 0.278 480 V C 0.350 176.446 176.094 0.003 0.000 1.021 480 V CA -0.386 61.895 62.300 -0.033 0.000 0.838 480 V CB 0.174 32.008 31.823 0.018 0.000 0.999 480 V HN 0.662 8.811 8.190 -0.069 0.000 0.447 481 I N 3.407 123.982 120.570 0.009 0.000 2.867 481 I HA 0.229 4.409 4.170 0.016 0.000 0.265 481 I C -0.737 175.401 176.117 0.034 0.000 1.162 481 I CA 0.463 61.775 61.300 0.021 0.000 1.471 481 I CB 0.972 38.986 38.000 0.022 0.000 1.123 481 I HN 0.488 8.701 8.210 0.004 0.000 0.440 482 A N -0.803 122.046 122.820 0.047 0.000 2.504 482 A HA 0.361 4.707 4.320 0.043 0.000 0.285 482 A C -1.490 176.143 177.584 0.082 0.000 1.261 482 A CA -0.919 51.150 52.037 0.053 0.000 0.741 482 A CB 2.012 21.041 19.000 0.049 0.000 1.327 482 A HN -0.518 7.662 8.150 0.049 0.000 0.441 483 G N -1.723 107.123 108.800 0.075 0.000 2.582 483 G HA2 -0.192 3.819 3.960 0.084 0.000 0.222 483 G HA3 -0.192 3.871 3.960 0.171 0.000 0.222 483 G C 0.177 175.119 174.900 0.069 0.000 1.311 483 G CA -0.093 45.072 45.100 0.108 0.000 0.915 483 G HN -0.110 8.211 8.290 0.052 0.000 0.528 484 R N 0.435 120.970 120.500 0.059 0.000 2.313 484 R HA 0.019 4.244 4.340 -0.193 0.000 0.199 484 R C -0.354 175.612 176.300 -0.558 0.000 0.958 484 R CA 0.728 56.667 56.100 -0.267 0.000 1.047 484 R CB -0.176 29.870 30.300 -0.424 0.000 0.955 484 R HN 0.449 8.840 8.270 0.201 0.000 0.481 485 F N -3.734 116.201 119.950 -0.026 0.000 2.814 485 F HA 0.165 4.676 4.527 -0.028 0.000 0.326 485 F C -1.949 173.836 175.800 -0.026 0.000 1.159 485 F CA -2.401 55.582 58.000 -0.029 0.000 1.234 485 F CB -0.101 38.877 39.000 -0.037 0.000 1.016 485 F HN -0.541 7.849 8.300 0.310 0.096 0.510 486 E N 1.816 122.076 120.200 0.100 0.000 2.614 486 E HA -0.508 4.009 4.350 0.070 -0.125 0.245 486 E C 0.727 177.354 176.600 0.044 0.000 1.039 486 E CA 1.694 58.130 56.400 0.061 0.000 0.948 486 E CB -0.795 28.923 29.700 0.030 0.000 0.937 486 E HN -0.686 7.647 8.360 0.054 0.060 0.498 487 G N 7.126 115.952 108.800 0.043 0.000 2.175 487 G HA2 -0.356 3.618 3.960 0.024 0.000 0.182 487 G HA3 -0.356 3.619 3.960 0.025 0.000 0.182 487 G C -1.089 173.834 174.900 0.038 0.000 1.003 487 G CA -0.469 44.650 45.100 0.031 0.000 0.666 487 G HN 0.635 8.951 8.290 0.044 0.000 0.506 488 D N 0.471 120.903 120.400 0.054 0.000 2.269 488 D HA 0.397 5.063 4.640 0.043 0.000 0.244 488 D C -1.776 174.529 176.300 0.007 0.000 0.992 488 D CA -0.532 53.497 54.000 0.049 0.000 0.894 488 D CB 2.191 43.051 40.800 0.099 0.000 1.248 488 D HN -0.321 8.090 8.370 0.068 0.000 0.468 489 T N -4.183 110.378 114.554 0.012 0.000 2.883 489 T HA 0.613 4.988 4.350 -0.112 -0.093 0.296 489 T C -1.702 173.016 174.700 0.029 0.000 1.117 489 T CA -2.005 60.090 62.100 -0.008 0.000 1.006 489 T CB 3.723 72.664 68.868 0.122 0.000 1.191 489 T HN 0.121 8.379 8.240 0.030 0.000 0.508 490 G N -1.588 107.202 108.800 -0.016 0.000 2.340 490 G HA2 0.463 4.554 3.960 0.219 0.000 0.299 490 G HA3 0.463 4.550 3.960 0.031 -0.108 0.299 490 G C -3.340 171.626 174.900 0.110 0.000 1.291 490 G CA 0.631 45.791 45.100 0.100 0.000 0.841 490 G HN 0.237 8.354 8.290 -0.287 0.000 0.500 491 L N -1.266 120.066 121.223 0.182 0.000 2.358 491 L HA 0.478 4.996 4.340 0.121 -0.106 0.268 491 L C -0.679 176.235 176.870 0.073 0.000 1.032 491 L CA -1.523 53.400 54.840 0.138 0.000 0.805 491 L CB 3.780 45.929 42.059 0.151 0.000 1.253 491 L HN -0.001 8.368 8.230 0.231 0.000 0.452 492 I N -0.122 120.471 120.570 0.039 0.000 2.301 492 I HA 0.029 4.219 4.170 0.034 0.000 0.292 492 I C 0.379 176.527 176.117 0.051 0.000 1.046 492 I CA 0.654 61.976 61.300 0.037 0.000 1.282 492 I CB -0.391 37.629 38.000 0.033 0.000 1.409 492 I HN 0.261 8.492 8.210 0.036 0.000 0.484 493 V N 4.379 124.334 119.914 0.069 0.000 3.263 493 V HA 0.297 4.436 4.120 0.032 0.000 0.248 493 V C -0.476 175.649 176.094 0.053 0.000 1.145 493 V CA -0.441 61.892 62.300 0.056 0.000 1.107 493 V CB 0.760 32.630 31.823 0.079 0.000 0.797 493 V HN 0.065 8.304 8.190 0.082 0.000 0.467 494 R N -0.635 119.905 120.500 0.066 0.000 2.626 494 R HA 0.209 4.578 4.340 0.049 0.000 0.274 494 R C -2.548 173.795 176.300 0.072 0.000 1.031 494 R CA -0.849 55.289 56.100 0.063 0.000 0.898 494 R CB 3.598 33.941 30.300 0.073 0.000 1.222 494 R HN -0.305 8.010 8.270 0.074 0.000 0.455 495 V N 2.353 122.298 119.914 0.052 0.000 2.789 495 V HA 0.193 4.359 4.120 0.076 0.000 0.311 495 V C -0.682 175.407 176.094 -0.009 0.000 1.073 495 V CA -1.940 60.388 62.300 0.046 0.000 0.921 495 V CB 2.361 34.216 31.823 0.052 0.000 1.009 495 V HN 0.205 8.418 8.190 0.037 0.000 0.426 496 E N 5.986 126.151 120.200 -0.058 0.000 2.393 496 E HA 0.261 4.533 4.350 -0.129 0.000 0.273 496 E C -1.570 174.915 176.600 -0.191 0.000 0.918 496 E CA -2.022 54.276 56.400 -0.170 0.000 0.773 496 E CB 2.275 31.765 29.700 -0.350 0.000 1.275 496 E HN -0.109 8.238 8.360 -0.022 0.000 0.451 497 E N -0.127 119.954 120.200 -0.199 0.000 2.333 497 E HA -0.251 4.019 4.350 -0.134 0.000 0.198 497 E C 0.038 176.524 176.600 -0.190 0.000 1.007 497 E CA 1.593 57.894 56.400 -0.166 0.000 0.845 497 E CB 0.253 29.870 29.700 -0.138 0.000 0.766 497 E HN 0.057 8.300 8.360 -0.195 0.000 0.507 498 N N -2.502 115.993 118.700 -0.341 0.000 2.319 498 N HA -0.046 4.599 4.740 -0.158 0.000 0.189 498 N C -1.090 174.303 175.510 -0.194 0.000 1.042 498 N CA 1.155 54.000 53.050 -0.342 0.000 0.879 498 N CB 0.758 38.882 38.487 -0.605 0.000 1.052 498 N HN -0.051 8.000 8.380 -0.461 0.052 0.446 499 F N -7.308 112.651 119.950 0.017 0.000 2.706 499 F HA 0.230 4.780 4.527 0.038 0.000 0.328 499 F C -2.549 173.273 175.800 0.036 0.000 1.123 499 F CA -2.139 55.877 58.000 0.028 0.000 0.978 499 F CB 1.842 40.853 39.000 0.018 0.000 1.404 499 F HN -0.877 6.685 8.300 -1.231 0.000 0.497 500 V N -1.640 118.470 119.914 0.326 0.000 2.531 500 V HA 0.260 4.488 4.120 0.179 0.000 0.301 500 V C -1.378 174.811 176.094 0.159 0.000 1.034 500 V CA -0.770 61.657 62.300 0.212 0.000 0.865 500 V CB 2.924 34.873 31.823 0.210 0.000 0.995 500 V HN 0.534 8.925 8.190 0.336 0.000 0.424 501 I N 6.444 127.095 120.570 0.136 0.000 2.312 501 I HA 0.415 4.781 4.170 0.019 -0.185 0.291 501 I C -0.633 175.510 176.117 0.043 0.000 1.031 501 I CA -2.346 58.996 61.300 0.071 0.000 1.293 501 I CB -0.938 37.120 38.000 0.097 0.000 1.403 501 I HN 0.500 8.703 8.210 0.146 0.094 0.484 502 L N 3.458 124.673 121.223 -0.013 0.000 2.346 502 L HA 0.886 5.361 4.340 0.049 -0.106 0.276 502 L C -2.037 174.855 176.870 0.036 0.000 1.006 502 L CA -2.156 52.686 54.840 0.002 0.000 0.817 502 L CB 3.269 45.281 42.059 -0.078 0.000 1.272 502 L HN 0.286 8.473 8.230 -0.071 0.000 0.421 503 F N 5.280 125.213 119.950 -0.027 0.000 2.445 503 F HA 0.427 5.097 4.527 -0.003 -0.145 0.359 503 F C -1.049 174.747 175.800 -0.006 0.000 1.101 503 F CA -0.919 57.076 58.000 -0.008 0.000 1.177 503 F CB 1.331 40.334 39.000 0.006 0.000 1.110 503 F HN 0.684 9.043 8.300 0.244 0.088 0.522 504 S N 7.404 122.781 115.700 -0.540 0.000 2.592 504 S HA 0.111 4.499 4.470 -0.136 0.000 0.271 504 S C 0.367 174.737 174.600 -0.383 0.000 1.326 504 S CA 0.338 58.331 58.200 -0.345 0.000 1.024 504 S CB 1.806 64.842 63.200 -0.272 0.000 0.921 504 S HN 0.509 8.404 8.310 -0.692 0.000 0.527 505 D N 4.064 124.410 120.400 -0.090 0.000 2.389 505 D HA 0.098 4.789 4.640 0.086 0.000 0.206 505 D C 0.423 176.701 176.300 -0.037 0.000 1.055 505 D CA 1.491 55.498 54.000 0.011 0.000 0.856 505 D CB 0.290 41.136 40.800 0.077 0.000 0.957 505 D HN 0.252 8.596 8.370 -0.042 0.000 0.509 506 L N 0.219 121.401 121.223 -0.069 0.000 2.189 506 L HA 0.069 4.389 4.340 -0.034 0.000 0.199 506 L C 1.954 178.768 176.870 -0.092 0.000 1.074 506 L CA 1.999 56.807 54.840 -0.054 0.000 0.783 506 L CB 0.764 42.808 42.059 -0.025 0.000 0.955 506 L HN -0.499 7.640 8.230 -0.082 0.042 0.460 507 T N -3.677 110.800 114.554 -0.129 0.000 3.081 507 T HA -0.196 4.090 4.350 -0.107 0.000 0.255 507 T C 0.498 174.940 174.700 -0.430 0.000 1.113 507 T CA 0.575 62.580 62.100 -0.158 0.000 1.082 507 T CB 1.028 69.889 68.868 -0.011 0.000 0.939 507 T HN -0.564 7.602 8.240 -0.123 0.000 0.506 508 M N -1.897 117.431 119.600 -0.453 0.000 2.461 508 M HA -0.295 3.970 4.480 -0.608 -0.149 0.203 508 M C -1.637 174.190 176.300 -0.789 0.000 0.428 508 M CA 1.727 56.693 55.300 -0.556 0.000 0.509 508 M CB -2.642 29.795 32.600 -0.272 0.000 1.851 508 M HN -0.355 7.669 8.290 -0.358 0.051 0.834 509 H N -3.685 115.038 119.070 -0.579 0.000 2.949 509 H HA 0.331 4.781 4.556 -0.176 0.000 0.310 509 H C -1.768 173.309 175.328 -0.417 0.000 1.405 509 H CA -1.793 54.050 56.048 -0.342 0.000 1.253 509 H CB 3.646 33.320 29.762 -0.147 0.000 1.932 509 H HN -0.871 7.008 8.280 -0.647 0.013 0.602 510 E N 1.259 121.469 120.200 0.016 0.000 2.109 510 E HA 0.306 4.753 4.350 -0.030 -0.115 0.278 510 E C -0.818 175.734 176.600 -0.080 0.000 0.954 510 E CA -0.290 56.107 56.400 -0.004 0.000 0.779 510 E CB 0.041 29.795 29.700 0.089 0.000 1.093 510 E HN 0.119 8.544 8.360 0.108 0.000 0.401 511 L N 5.459 126.577 121.223 -0.174 0.000 2.307 511 L HA 0.280 4.417 4.340 -0.337 0.000 0.282 511 L C -0.901 175.757 176.870 -0.353 0.000 1.051 511 L CA -0.967 53.651 54.840 -0.369 0.000 0.804 511 L CB 1.318 43.032 42.059 -0.574 0.000 1.197 511 L HN 0.591 8.726 8.230 -0.158 0.000 0.431 512 K N 4.655 124.814 120.400 -0.403 0.000 2.316 512 K HA 0.145 4.346 4.320 -0.198 0.000 0.267 512 K C -1.175 175.220 176.600 -0.340 0.000 1.025 512 K CA -0.386 55.716 56.287 -0.309 0.000 0.896 512 K CB 0.422 32.728 32.500 -0.323 0.000 1.124 512 K HN 0.265 8.250 8.250 -0.442 0.000 0.451 513 V N 4.508 124.297 119.914 -0.209 0.000 3.159 513 V HA 0.273 4.345 4.120 -0.081 0.000 0.308 513 V C -1.713 174.422 176.094 0.067 0.000 1.190 513 V CA -2.105 60.137 62.300 -0.098 0.000 1.037 513 V CB 4.272 36.013 31.823 -0.137 0.000 1.060 513 V HN -0.232 7.881 8.190 -0.128 0.000 0.437 514 L N 1.172 122.462 121.223 0.113 0.000 2.418 514 L HA 0.439 4.929 4.340 0.250 0.000 0.265 514 L C -0.070 176.915 176.870 0.193 0.000 1.143 514 L CA -1.699 53.249 54.840 0.180 0.000 0.809 514 L CB -0.624 41.527 42.059 0.153 0.000 1.124 514 L HN 0.647 8.928 8.230 0.084 0.000 0.456 515 P HA -0.080 4.730 4.420 0.650 0.000 0.234 515 P C -0.345 177.128 177.300 0.289 0.000 1.167 515 P CA 1.174 64.494 63.100 0.367 0.000 0.763 515 P CB 0.274 32.056 31.700 0.137 0.000 0.835 516 R N -6.790 113.811 120.500 0.168 0.000 2.276 516 R HA -0.036 4.369 4.340 0.108 0.000 0.196 516 R C -0.369 176.006 176.300 0.125 0.000 0.961 516 R CA 0.960 57.132 56.100 0.121 0.000 1.024 516 R CB -0.351 29.998 30.300 0.080 0.000 0.940 516 R HN -0.064 8.211 8.270 0.151 0.086 0.480 517 D N -1.091 119.390 120.400 0.135 0.000 2.469 517 D HA 0.213 4.905 4.640 0.086 0.000 0.215 517 D C -1.981 174.366 176.300 0.078 0.000 1.154 517 D CA 0.225 54.283 54.000 0.097 0.000 0.832 517 D CB 1.209 42.061 40.800 0.086 0.000 1.008 517 D HN -0.248 8.056 8.370 0.156 0.159 0.506 518 L N -2.710 118.584 121.223 0.119 0.000 2.286 518 L HA 0.753 5.227 4.340 -0.082 -0.182 0.265 518 L C -1.417 175.440 176.870 -0.021 0.000 1.012 518 L CA -1.659 53.158 54.840 -0.037 0.000 0.818 518 L CB 4.047 45.989 42.059 -0.196 0.000 1.337 518 L HN -0.993 7.206 8.230 0.229 0.168 0.438 519 Q N -4.476 115.168 119.800 -0.261 0.000 2.327 519 Q HA 0.246 4.634 4.340 0.080 0.000 0.265 519 Q C -1.419 174.415 176.000 -0.277 0.000 0.993 519 Q CA -1.521 54.202 55.803 -0.134 0.000 0.885 519 Q CB 2.350 31.083 28.738 -0.007 0.000 1.379 519 Q HN 0.192 8.240 8.270 -0.369 0.000 0.408 520 L N 2.030 123.147 121.223 -0.178 0.000 2.483 520 L HA -0.057 4.280 4.340 -0.279 -0.164 0.277 520 L C 0.240 177.078 176.870 -0.054 0.000 1.248 520 L CA 1.130 55.889 54.840 -0.136 0.000 0.825 520 L CB 0.502 42.581 42.059 0.033 0.000 1.096 520 L HN 0.541 8.799 8.230 0.048 0.000 0.512 521 C N 1.688 120.991 119.300 0.005 0.000 2.406 521 C HA 0.073 4.564 4.460 0.053 0.000 0.343 521 C C 1.255 176.280 174.990 0.058 0.000 1.397 521 C CA 0.746 59.813 59.018 0.082 0.000 2.069 521 C CB 0.744 28.654 27.740 0.283 0.000 2.374 521 C HN 0.255 8.488 8.230 0.006 0.000 0.545 522 S N 1.463 117.195 115.700 0.053 0.000 2.357 522 S HA -0.231 4.254 4.470 0.026 0.000 0.221 522 S C 0.492 175.105 174.600 0.021 0.000 1.031 522 S CA 1.610 59.828 58.200 0.030 0.000 0.982 522 S CB -0.063 63.150 63.200 0.022 0.000 0.853 522 S HN -0.123 8.225 8.310 0.064 0.000 0.458 523 E N 0.000 120.214 120.200 0.024 0.000 2.725 523 E HA 0.000 4.355 4.350 0.008 0.000 0.291 523 E CA 0.000 56.411 56.400 0.018 0.000 0.976 523 E CB 0.000 29.717 29.700 0.028 0.000 0.812 523 E HN 0.000 8.378 8.360 0.030 0.000 0.440