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 2k2m_1_A DATA FIRST_RESID 473 DATA SEQUENCE GPLGSGALKW VLCNYDFQAR NSSELSVKQR DVLEVLDDSR KWWKVRDPAG DATA SEQUENCE QEGYVPYNIL TPYPAAAS 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 473 G HA2 0.000 nan 3.960 nan 0.000 0.244 473 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 473 G C 0.000 174.902 174.900 0.003 0.000 0.946 473 G CA 0.000 45.102 45.100 0.003 0.000 0.502 474 P HA 0.282 4.704 4.420 0.003 0.000 0.274 474 P C -0.068 177.235 177.300 0.004 0.000 1.246 474 P CA -0.871 62.231 63.100 0.004 0.000 0.795 474 P CB 1.353 33.055 31.700 0.003 0.000 1.006 475 L N 0.162 121.387 121.223 0.004 0.000 2.068 475 L HA -0.060 4.283 4.340 0.005 0.000 0.204 475 L C 0.662 177.535 176.870 0.005 0.000 1.076 475 L CA 0.135 54.977 54.840 0.004 0.000 0.753 475 L CB -0.276 41.785 42.059 0.003 0.000 0.910 475 L HN -0.072 8.160 8.230 0.003 0.000 0.439 476 G N -0.943 107.860 108.800 0.005 0.000 2.856 476 G HA2 -0.140 3.824 3.960 0.006 0.000 0.674 476 G HA3 -0.140 3.825 3.960 0.008 0.000 0.674 476 G C -0.883 174.021 174.900 0.006 0.000 1.519 476 G CA -0.744 44.360 45.100 0.006 0.000 0.940 476 G HN -0.327 7.965 8.290 0.004 0.000 0.564 477 S N -0.443 115.261 115.700 0.007 0.000 2.640 477 S HA 0.138 4.611 4.470 0.004 0.000 0.163 477 S C -0.714 173.890 174.600 0.007 0.000 0.936 477 S CA 1.036 59.239 58.200 0.005 0.000 1.081 477 S CB 0.060 63.261 63.200 0.002 0.000 1.720 477 S HN 0.172 8.487 8.310 0.008 0.000 0.488 478 G N 0.293 109.100 108.800 0.012 0.000 5.542 478 G HA2 -0.014 3.954 3.960 0.013 0.000 0.207 478 G HA3 -0.014 3.958 3.960 0.020 0.000 0.207 478 G C -1.041 173.876 174.900 0.029 0.000 0.764 478 G CA 0.827 45.938 45.100 0.018 0.000 0.692 478 G HN -0.282 8.016 8.290 0.013 0.000 0.330 479 A N 2.358 125.193 122.820 0.026 0.000 2.671 479 A HA 0.398 4.747 4.320 0.049 0.000 0.306 479 A C -0.294 177.315 177.584 0.041 0.000 1.473 479 A CA -0.394 51.666 52.037 0.038 0.000 1.155 479 A CB -0.556 18.462 19.000 0.030 0.000 1.123 479 A HN 0.061 8.221 8.150 0.016 0.000 0.545 480 L N 3.277 124.545 121.223 0.075 0.000 2.472 480 L HA 0.006 4.336 4.340 -0.017 0.000 0.260 480 L C 0.387 177.312 176.870 0.091 0.000 1.209 480 L CA 0.194 55.071 54.840 0.062 0.000 0.817 480 L CB 0.697 42.850 42.059 0.158 0.000 1.106 480 L HN 0.114 8.405 8.230 0.102 0.000 0.479 481 K N 0.248 120.644 120.400 -0.007 0.000 2.920 481 K HA 0.311 4.718 4.320 0.145 0.000 0.175 481 K C -0.964 175.657 176.600 0.034 0.000 1.099 481 K CA -1.032 55.286 56.287 0.051 0.000 0.939 481 K CB 0.195 32.703 32.500 0.013 0.000 1.148 481 K HN -0.045 8.332 8.250 -0.154 -0.219 0.613 482 W N 1.019 122.338 121.300 0.031 0.000 2.093 482 W HA 0.004 4.830 4.660 0.068 -0.125 0.352 482 W C -0.027 176.597 176.519 0.174 0.000 1.294 482 W CA 0.758 58.139 57.345 0.060 0.000 1.290 482 W CB 0.840 30.265 29.460 -0.058 0.000 1.149 482 W HN -0.013 8.456 8.180 0.483 0.000 0.606 483 V N -6.211 113.980 119.914 0.461 0.000 2.789 483 V HA 0.546 4.971 4.120 0.385 -0.074 0.311 483 V C -2.173 174.150 176.094 0.383 0.000 1.073 483 V CA -2.275 60.256 62.300 0.386 0.000 0.921 483 V CB 3.085 35.091 31.823 0.304 0.000 1.009 483 V HN 0.717 9.191 8.190 0.474 0.000 0.426 484 L N 3.375 124.761 121.223 0.271 0.000 2.282 484 L HA 0.447 4.913 4.340 0.209 0.000 0.288 484 L C -0.761 176.130 176.870 0.035 0.000 1.033 484 L CA -1.959 52.960 54.840 0.132 0.000 0.807 484 L CB 2.392 44.386 42.059 -0.108 0.000 1.209 484 L HN 0.126 8.482 8.230 0.210 0.000 0.423 485 C N 7.392 126.713 119.300 0.034 0.000 2.676 485 C HA -0.234 4.215 4.460 -0.017 0.000 0.416 485 C C -0.564 174.355 174.990 -0.117 0.000 1.299 485 C CA 2.212 61.220 59.018 -0.016 0.000 2.048 485 C CB 1.148 28.906 27.740 0.029 0.000 2.713 485 C HN -0.104 8.169 8.230 0.073 0.000 0.624 486 N N 2.773 121.349 118.700 -0.206 0.000 2.273 486 N HA 0.194 4.679 4.740 -0.426 0.000 0.192 486 N C -0.729 174.244 175.510 -0.894 0.000 1.132 486 N CA 0.145 52.889 53.050 -0.511 0.000 0.887 486 N CB 2.739 40.898 38.487 -0.547 0.000 1.048 486 N HN 0.520 8.822 8.380 -0.131 0.000 0.490 487 Y N -3.221 117.062 120.300 -0.029 0.000 2.544 487 Y HA 0.169 4.719 4.550 -0.000 0.000 0.342 487 Y C -1.582 174.342 175.900 0.039 0.000 1.062 487 Y CA -1.605 56.492 58.100 -0.005 0.000 1.023 487 Y CB 3.406 41.852 38.460 -0.025 0.000 1.308 487 Y HN -0.831 7.409 8.280 -0.066 0.000 0.457 488 D N 1.441 121.964 120.400 0.205 0.000 2.362 488 D HA 0.047 4.908 4.640 0.168 -0.121 0.242 488 D C -1.015 175.454 176.300 0.282 0.000 1.132 488 D CA 1.354 55.466 54.000 0.186 0.000 0.907 488 D CB 1.148 42.023 40.800 0.126 0.000 1.195 488 D HN 0.234 8.731 8.370 0.212 0.000 0.429 489 F N 1.618 121.609 119.950 0.068 0.000 3.240 489 F HA 0.149 4.710 4.527 0.056 0.000 0.370 489 F C -2.155 173.690 175.800 0.075 0.000 1.271 489 F CA -0.295 57.745 58.000 0.066 0.000 1.224 489 F CB 2.649 41.687 39.000 0.063 0.000 1.624 489 F HN 0.128 8.577 8.300 0.249 0.000 0.658 490 Q N 7.002 126.636 119.800 -0.277 0.000 2.296 490 Q HA 0.068 4.339 4.340 -0.116 0.000 0.262 490 Q C -1.117 174.588 176.000 -0.492 0.000 0.981 490 Q CA 0.164 55.810 55.803 -0.262 0.000 0.905 490 Q CB 0.548 29.190 28.738 -0.160 0.000 1.186 490 Q HN 0.285 8.410 8.270 -0.241 0.000 0.399 491 A N 4.255 126.930 122.820 -0.242 0.000 2.466 491 A HA 0.218 4.410 4.320 -0.214 0.000 0.284 491 A C -1.941 175.644 177.584 0.001 0.000 1.049 491 A CA 0.009 51.961 52.037 -0.141 0.000 0.760 491 A CB 2.181 21.213 19.000 0.053 0.000 1.274 491 A HN 0.295 8.385 8.150 -0.099 0.000 0.412 492 R N 2.550 123.048 120.500 -0.004 0.000 2.518 492 R HA 0.153 4.513 4.340 0.033 0.000 0.419 492 R C 0.311 176.619 176.300 0.013 0.000 0.902 492 R CA -0.289 55.819 56.100 0.013 0.000 1.146 492 R CB 0.695 30.994 30.300 -0.002 0.000 1.652 492 R HN 0.235 8.486 8.270 -0.032 0.000 0.555 493 N N 0.456 119.165 118.700 0.015 0.000 2.043 493 N HA -0.223 4.514 4.740 -0.004 0.000 0.193 493 N C 0.671 176.182 175.510 0.002 0.000 1.037 493 N CA 2.537 55.589 53.050 0.002 0.000 0.851 493 N CB 0.785 39.269 38.487 -0.006 0.000 1.027 493 N HN 0.202 8.599 8.380 0.027 0.000 0.422 494 S N -4.998 110.709 115.700 0.012 0.000 3.299 494 S HA 0.005 4.482 4.470 0.013 0.000 0.213 494 S C -0.545 174.078 174.600 0.038 0.000 0.997 494 S CA 0.438 58.647 58.200 0.015 0.000 1.189 494 S CB 0.238 63.436 63.200 -0.003 0.000 1.106 494 S HN -0.351 7.975 8.310 0.026 0.000 0.403 495 S N 0.987 116.726 115.700 0.066 0.000 2.937 495 S HA 0.205 4.728 4.470 0.088 0.000 0.252 495 S C -1.604 173.110 174.600 0.191 0.000 1.022 495 S CA -0.627 57.648 58.200 0.127 0.000 1.079 495 S CB 0.396 63.709 63.200 0.188 0.000 1.035 495 S HN 0.320 8.657 8.310 0.045 0.000 0.594 496 E N 0.572 120.867 120.200 0.158 0.000 2.280 496 E HA 0.255 5.023 4.350 0.318 -0.227 0.264 496 E C -1.542 175.163 176.600 0.175 0.000 1.064 496 E CA -0.959 55.577 56.400 0.227 0.000 0.900 496 E CB 1.823 31.662 29.700 0.232 0.000 1.123 496 E HN -0.453 7.970 8.360 0.104 0.000 0.418 497 L N 0.364 121.721 121.223 0.222 0.000 2.493 497 L HA 0.390 4.882 4.340 0.116 -0.083 0.265 497 L C -1.339 175.654 176.870 0.204 0.000 0.954 497 L CA -0.607 54.331 54.840 0.164 0.000 0.844 497 L CB 4.164 46.300 42.059 0.129 0.000 1.302 497 L HN -0.379 8.045 8.230 0.324 0.000 0.405 498 S N 5.468 121.247 115.700 0.132 0.000 2.568 498 S HA 0.121 4.874 4.470 0.136 -0.202 0.282 498 S C -0.700 173.998 174.600 0.163 0.000 1.338 498 S CA 0.432 58.707 58.200 0.126 0.000 1.045 498 S CB 0.684 63.918 63.200 0.056 0.000 0.873 498 S HN 0.133 8.498 8.310 0.091 0.000 0.516 499 V N 0.242 120.275 119.914 0.198 0.000 3.130 499 V HA 0.489 4.694 4.120 0.142 0.000 0.310 499 V C -1.692 174.490 176.094 0.148 0.000 1.158 499 V CA -2.226 60.178 62.300 0.174 0.000 1.029 499 V CB 4.271 36.210 31.823 0.194 0.000 1.057 499 V HN 0.502 8.828 8.190 0.227 0.000 0.436 500 K N 0.081 120.548 120.400 0.112 0.000 2.395 500 K HA 0.416 4.938 4.320 0.091 -0.147 0.247 500 K C 0.939 177.574 176.600 0.058 0.000 0.973 500 K CA -2.321 54.016 56.287 0.083 0.000 0.828 500 K CB 2.549 35.087 32.500 0.064 0.000 1.272 500 K HN 0.047 8.363 8.250 0.109 0.000 0.439 501 Q N 2.306 122.123 119.800 0.029 0.000 2.297 501 Q HA -0.370 3.938 4.340 -0.054 0.000 0.208 501 Q C 0.491 176.474 176.000 -0.029 0.000 0.981 501 Q CA 3.317 59.103 55.803 -0.028 0.000 0.876 501 Q CB 0.234 28.942 28.738 -0.050 0.000 0.921 501 Q HN 0.524 9.205 8.270 0.040 -0.387 0.446 502 R N -7.277 113.225 120.500 0.004 0.000 2.437 502 R HA 0.156 4.494 4.340 -0.004 0.000 0.257 502 R C -0.386 175.940 176.300 0.045 0.000 0.927 502 R CA -0.801 55.306 56.100 0.012 0.000 1.078 502 R CB -0.122 30.183 30.300 0.007 0.000 1.161 502 R HN -0.185 8.048 8.270 0.018 0.048 0.529 503 D N 2.394 122.832 120.400 0.064 0.000 2.339 503 D HA -0.025 4.670 4.640 0.091 0.000 0.245 503 D C -1.570 174.814 176.300 0.140 0.000 1.115 503 D CA 0.771 54.830 54.000 0.098 0.000 0.917 503 D CB 1.971 42.835 40.800 0.106 0.000 1.192 503 D HN -0.249 7.979 8.370 0.056 0.175 0.428 504 V N 2.079 122.104 119.914 0.185 0.000 2.623 504 V HA 0.663 5.133 4.120 0.307 -0.166 0.304 504 V C -2.099 174.252 176.094 0.429 0.000 1.054 504 V CA -1.887 60.584 62.300 0.285 0.000 0.882 504 V CB 1.764 33.719 31.823 0.221 0.000 1.002 504 V HN -0.123 8.167 8.190 0.167 0.000 0.424 505 L N 6.715 128.237 121.223 0.499 0.000 2.376 505 L HA 0.565 5.248 4.340 0.403 -0.101 0.258 505 L C -2.389 174.565 176.870 0.140 0.000 1.013 505 L CA -0.981 54.071 54.840 0.353 0.000 0.822 505 L CB 4.466 46.642 42.059 0.195 0.000 1.388 505 L HN 0.143 8.644 8.230 0.451 0.000 0.413 506 E N 0.396 120.382 120.200 -0.357 0.000 2.145 506 E HA 0.347 4.293 4.350 -0.672 0.000 0.270 506 E C -1.083 175.316 176.600 -0.335 0.000 0.906 506 E CA -2.101 53.861 56.400 -0.729 0.000 0.761 506 E CB 2.497 31.293 29.700 -1.507 0.000 1.116 506 E HN -0.268 7.914 8.360 -0.297 0.000 0.408 507 V N 6.415 126.199 119.914 -0.217 0.000 2.555 507 V HA -0.190 4.025 4.120 -0.049 -0.125 0.286 507 V C -0.483 175.491 176.094 -0.201 0.000 1.044 507 V CA 1.462 63.684 62.300 -0.131 0.000 1.026 507 V CB 0.064 31.819 31.823 -0.113 0.000 0.981 507 V HN -0.160 7.897 8.190 -0.221 0.000 0.480 508 L N 5.110 126.230 121.223 -0.172 0.000 2.577 508 L HA 0.233 4.472 4.340 -0.168 0.000 0.225 508 L C -0.051 176.722 176.870 -0.162 0.000 1.053 508 L CA 0.019 54.762 54.840 -0.162 0.000 0.866 508 L CB 0.996 42.972 42.059 -0.137 0.000 1.132 508 L HN 0.664 8.715 8.230 -0.127 0.103 0.486 509 D N -1.870 118.423 120.400 -0.178 0.000 2.947 509 D HA 0.140 4.659 4.640 -0.201 0.000 0.224 509 D C -2.084 173.992 176.300 -0.374 0.000 1.230 509 D CA 0.322 54.211 54.000 -0.185 0.000 0.871 509 D CB 3.469 44.251 40.800 -0.029 0.000 1.671 509 D HN -0.804 7.467 8.370 -0.166 0.000 0.507 510 D N 4.073 124.170 120.400 -0.504 0.000 2.594 510 D HA 0.160 4.004 4.640 -1.326 0.000 0.256 510 D C -0.032 176.071 176.300 -0.327 0.000 1.393 510 D CA -0.367 53.106 54.000 -0.878 0.000 0.797 510 D CB 0.026 40.049 40.800 -1.296 0.000 1.110 510 D HN 0.182 8.342 8.370 -0.350 0.000 0.495 511 S N 0.283 115.896 115.700 -0.144 0.000 2.399 511 S HA -0.246 4.183 4.470 -0.068 0.000 0.231 511 S C 0.393 175.001 174.600 0.013 0.000 1.022 511 S CA 2.163 60.334 58.200 -0.049 0.000 0.983 511 S CB 0.234 63.423 63.200 -0.019 0.000 0.803 511 S HN -0.346 8.112 8.310 -0.131 -0.227 0.480 512 R N -2.911 117.638 120.500 0.082 0.000 2.869 512 R HA 0.242 4.631 4.340 0.082 0.000 0.263 512 R C -0.772 175.669 176.300 0.235 0.000 1.066 512 R CA -1.521 54.660 56.100 0.135 0.000 0.960 512 R CB 2.094 32.485 30.300 0.153 0.000 1.221 512 R HN -0.477 7.823 8.270 0.099 0.028 0.474 513 K N -1.029 119.469 120.400 0.163 0.000 2.160 513 K HA -0.270 4.025 4.320 -0.042 0.000 0.206 513 K C -0.217 176.473 176.600 0.151 0.000 1.047 513 K CA 2.392 58.752 56.287 0.123 0.000 0.930 513 K CB -0.015 32.543 32.500 0.096 0.000 0.720 513 K HN 0.344 8.672 8.250 0.130 0.000 0.450 514 W N -1.006 120.439 121.300 0.242 0.000 2.290 514 W HA 0.010 5.002 4.660 0.253 -0.180 0.408 514 W C -0.854 175.954 176.519 0.483 0.000 0.966 514 W CA -0.527 56.983 57.345 0.276 0.000 1.579 514 W CB -1.097 28.426 29.460 0.105 0.000 1.662 514 W HN -0.582 7.848 8.180 0.467 0.030 0.341 515 W N 3.092 124.573 121.300 0.301 0.000 2.158 515 W HA -0.060 4.868 4.660 0.210 -0.142 0.339 515 W C -0.229 176.460 176.519 0.284 0.000 1.294 515 W CA -1.912 55.575 57.345 0.236 0.000 1.231 515 W CB 0.321 29.860 29.460 0.133 0.000 1.143 515 W HN -0.287 8.235 8.180 0.570 0.000 0.571 516 K N 1.271 121.847 120.400 0.293 0.000 2.185 516 K HA 0.568 5.036 4.320 -0.045 -0.174 0.269 516 K C -1.113 175.489 176.600 0.003 0.000 0.987 516 K CA -1.223 55.064 56.287 0.001 0.000 0.865 516 K CB 2.239 34.591 32.500 -0.246 0.000 1.090 516 K HN 0.254 8.614 8.250 0.183 0.000 0.450 517 V N -0.954 118.957 119.914 -0.005 0.000 3.130 517 V HA 0.903 5.174 4.120 -0.042 -0.176 0.310 517 V C -2.487 173.586 176.094 -0.035 0.000 1.158 517 V CA -3.468 58.832 62.300 0.001 0.000 1.029 517 V CB 4.383 36.262 31.823 0.094 0.000 1.057 517 V HN 0.059 8.235 8.190 -0.023 0.000 0.436 518 R N 1.910 122.375 120.500 -0.059 0.000 2.360 518 R HA 0.574 5.041 4.340 -0.024 -0.141 0.318 518 R C -0.661 175.650 176.300 0.017 0.000 0.950 518 R CA -2.030 54.044 56.100 -0.044 0.000 0.837 518 R CB 2.386 32.632 30.300 -0.091 0.000 1.165 518 R HN -0.135 8.073 8.270 -0.102 0.000 0.458 519 D N 7.142 127.578 120.400 0.061 0.000 2.360 519 D HA 0.230 4.960 4.640 0.150 0.000 0.242 519 D C 0.164 176.536 176.300 0.120 0.000 1.184 519 D CA -1.745 52.320 54.000 0.109 0.000 0.930 519 D CB 0.119 40.973 40.800 0.091 0.000 1.161 519 D HN -0.183 8.213 8.370 0.042 0.000 0.447 520 P HA -0.052 4.467 4.420 0.165 0.000 0.230 520 P C -0.487 176.864 177.300 0.084 0.000 1.158 520 P CA 1.301 64.481 63.100 0.132 0.000 0.769 520 P CB -0.186 31.585 31.700 0.118 0.000 0.807 521 A N -2.443 120.418 122.820 0.068 0.000 2.123 521 A HA -0.005 4.342 4.320 0.045 0.000 0.214 521 A C 0.453 178.062 177.584 0.041 0.000 1.152 521 A CA 0.172 52.239 52.037 0.049 0.000 0.728 521 A CB 0.639 19.666 19.000 0.044 0.000 0.814 521 A HN -0.300 7.980 8.150 0.074 -0.085 0.464 522 G N -3.042 105.783 108.800 0.042 0.000 2.184 522 G HA2 -0.253 3.724 3.960 0.028 0.000 0.206 522 G HA3 -0.253 3.722 3.960 0.024 0.000 0.206 522 G C -0.002 174.908 174.900 0.016 0.000 0.995 522 G CA -0.550 44.567 45.100 0.028 0.000 0.651 522 G HN -0.507 7.888 8.290 0.052 -0.074 0.511 523 Q N 0.037 119.849 119.800 0.020 0.000 2.272 523 Q HA 0.115 4.457 4.340 0.005 0.000 0.192 523 Q C -0.862 175.136 176.000 -0.003 0.000 1.059 523 Q CA -0.605 55.205 55.803 0.011 0.000 1.084 523 Q CB 1.078 29.829 28.738 0.022 0.000 1.139 523 Q HN -0.311 8.275 8.270 0.031 -0.297 0.593 524 E N -3.559 116.631 120.200 -0.016 0.000 2.408 524 E HA 0.702 5.193 4.350 -0.037 -0.163 0.275 524 E C -1.076 175.495 176.600 -0.048 0.000 0.935 524 E CA -1.586 54.785 56.400 -0.048 0.000 0.775 524 E CB 4.217 33.862 29.700 -0.092 0.000 1.277 524 E HN -0.021 8.334 8.360 -0.009 0.000 0.455 525 G N -2.207 106.547 108.800 -0.076 0.000 2.547 525 G HA2 0.356 4.343 3.960 -0.134 0.000 0.291 525 G HA3 0.356 4.349 3.960 0.055 0.000 0.291 525 G C -2.712 172.154 174.900 -0.058 0.000 1.471 525 G CA 0.381 45.444 45.100 -0.061 0.000 0.798 525 G HN -0.160 8.079 8.290 -0.086 0.000 0.504 526 Y N -0.465 119.959 120.300 0.207 0.000 2.309 526 Y HA 0.576 5.518 4.550 0.329 -0.195 0.327 526 Y C 0.162 176.368 175.900 0.511 0.000 1.172 526 Y CA 0.436 58.739 58.100 0.338 0.000 1.280 526 Y CB 1.600 40.224 38.460 0.273 0.000 1.234 526 Y HN -0.213 8.194 8.280 0.213 0.000 0.512 527 V N -4.624 115.706 119.914 0.694 0.000 3.120 527 V HA 0.568 5.013 4.120 0.542 0.000 0.303 527 V C -2.825 173.240 176.094 -0.049 0.000 1.238 527 V CA -4.626 57.900 62.300 0.376 0.000 1.008 527 V CB 3.063 34.998 31.823 0.186 0.000 1.064 527 V HN 0.534 9.128 8.190 0.674 0.000 0.434 528 P HA 0.188 4.255 4.420 -0.853 -0.159 0.271 528 P C 0.776 177.775 177.300 -0.502 0.000 1.220 528 P CA -0.606 62.004 63.100 -0.815 0.000 0.768 528 P CB 0.396 31.468 31.700 -1.046 0.000 0.848 529 Y N 3.350 123.276 120.300 -0.623 0.000 2.403 529 Y HA -0.470 3.583 4.550 -0.829 0.000 0.291 529 Y C 1.087 176.644 175.900 -0.572 0.000 1.143 529 Y CA 2.205 59.810 58.100 -0.826 0.000 1.257 529 Y CB -0.840 36.799 38.460 -1.368 0.000 0.984 529 Y HN 0.583 8.798 8.280 -0.109 0.000 0.550 530 N N -0.501 117.555 118.700 -1.073 0.000 2.223 530 N HA -0.253 3.858 4.740 -1.049 0.000 0.185 530 N C 0.880 176.120 175.510 -0.450 0.000 1.016 530 N CA 2.626 55.149 53.050 -0.878 0.000 0.863 530 N CB -0.133 37.905 38.487 -0.747 0.000 0.983 530 N HN 0.060 7.791 8.380 -1.017 0.039 0.429 531 I N -7.450 112.906 120.570 -0.357 0.000 3.419 531 I HA 0.120 4.345 4.170 0.092 0.000 0.286 531 I C -1.246 174.814 176.117 -0.097 0.000 1.268 531 I CA 0.335 61.571 61.300 -0.108 0.000 1.414 531 I CB 0.522 38.459 38.000 -0.106 0.000 1.074 531 I HN -0.793 7.116 8.210 -0.465 0.022 0.457 532 L N -0.461 120.645 121.223 -0.194 0.000 2.399 532 L HA 0.090 4.388 4.340 -0.069 0.000 0.265 532 L C -0.357 176.430 176.870 -0.139 0.000 1.089 532 L CA -0.397 54.360 54.840 -0.138 0.000 0.802 532 L CB 0.984 42.949 42.059 -0.157 0.000 1.180 532 L HN -0.709 7.153 8.230 -0.312 0.182 0.454 533 T N -3.080 111.435 114.554 -0.065 0.000 2.883 533 T HA 0.498 4.814 4.350 -0.057 0.000 0.301 533 T C -2.435 172.290 174.700 0.042 0.000 1.158 533 T CA -3.559 58.517 62.100 -0.041 0.000 1.007 533 T CB 1.141 69.968 68.868 -0.069 0.000 1.186 533 T HN 0.269 8.497 8.240 -0.019 0.000 0.499 534 P HA -0.069 4.478 4.420 0.212 0.000 0.271 534 P C -1.539 175.845 177.300 0.140 0.000 1.244 534 P CA -0.068 63.119 63.100 0.144 0.000 0.793 534 P CB 0.713 32.489 31.700 0.126 0.000 0.984 535 Y N 1.055 121.416 120.300 0.102 0.000 2.915 535 Y HA 0.289 4.871 4.550 0.055 0.000 0.350 535 Y C -1.133 174.805 175.900 0.063 0.000 1.061 535 Y CA -3.429 54.721 58.100 0.082 0.000 1.179 535 Y CB 0.675 39.206 38.460 0.119 0.000 1.180 535 Y HN 0.248 8.721 8.280 0.321 0.000 0.605 536 P HA 0.020 4.527 4.420 0.144 0.000 0.241 536 P C -0.959 176.423 177.300 0.137 0.000 1.191 536 P CA 0.038 63.214 63.100 0.127 0.000 0.771 536 P CB 0.213 31.945 31.700 0.053 0.000 0.929 537 A N -2.430 120.496 122.820 0.177 0.000 2.826 537 A HA -0.149 4.270 4.320 0.165 0.000 0.274 537 A C 0.005 177.623 177.584 0.057 0.000 1.443 537 A CA 1.673 53.813 52.037 0.172 0.000 0.833 537 A CB -2.058 17.087 19.000 0.242 0.000 1.023 537 A HN 0.416 8.581 8.150 0.133 0.064 0.600 538 A N -3.206 119.618 122.820 0.007 0.000 2.572 538 A HA 0.978 5.295 4.320 -0.004 0.000 0.295 538 A C -0.410 177.154 177.584 -0.033 0.000 1.072 538 A CA 0.345 52.379 52.037 -0.006 0.000 0.691 538 A CB 1.928 20.933 19.000 0.009 0.000 1.291 538 A HN 1.157 9.259 8.150 -0.014 0.040 0.404 539 A N 1.078 123.879 122.820 -0.031 0.000 2.529 539 A HA 0.981 5.278 4.320 -0.039 0.000 0.296 539 A C -0.761 176.807 177.584 -0.026 0.000 1.205 539 A CA -0.221 51.793 52.037 -0.038 0.000 0.671 539 A CB 1.633 20.599 19.000 -0.056 0.000 1.301 539 A HN 0.793 8.930 8.150 -0.021 0.000 0.450 540 S N 0.000 115.684 115.700 -0.027 0.000 0.000 540 S HA 0.000 4.460 4.470 -0.017 0.000 0.000 540 S CA 0.000 58.188 58.200 -0.020 0.000 0.000 540 S CB 0.000 63.190 63.200 -0.016 0.000 0.000 540 S HN 0.000 8.290 8.310 -0.033 0.000 0.000