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 2rol_1_A DATA FIRST_RESID 474 DATA SEQUENCE GSMGTAGKWV LCNYDFQARN SSELSVKQRD VLEVLDDSRK WWKVRDPAGQ DATA SEQUENCE EGYVPYNILT PYPG 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 474 G HA2 0.000 nan 3.960 nan 0.000 0.244 474 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 474 G C 0.000 174.919 174.900 0.032 0.000 0.946 474 G CA 0.000 45.111 45.100 0.019 0.000 0.502 475 S N 6.111 121.835 115.700 0.041 0.000 2.466 475 S HA 0.298 4.811 4.470 0.072 0.000 0.313 475 S C 0.539 175.173 174.600 0.055 0.000 1.078 475 S CA -0.226 58.012 58.200 0.064 0.000 1.115 475 S CB 0.685 63.938 63.200 0.089 0.000 1.006 475 S HN 0.194 8.524 8.310 0.034 0.000 0.487 476 M N 3.219 122.847 119.600 0.047 0.000 2.254 476 M HA -0.043 4.456 4.480 0.031 0.000 0.265 476 M C 0.263 176.585 176.300 0.036 0.000 1.066 476 M CA 0.941 56.262 55.300 0.035 0.000 1.123 476 M CB 0.671 33.288 32.600 0.027 0.000 1.388 476 M HN 0.445 8.764 8.290 0.048 0.000 0.425 477 G N -2.118 106.709 108.800 0.045 0.000 2.338 477 G HA2 0.007 3.992 3.960 0.042 0.000 0.295 477 G HA3 0.007 3.981 3.960 0.023 0.000 0.295 477 G C -1.773 173.150 174.900 0.039 0.000 1.461 477 G CA -0.772 44.351 45.100 0.038 0.000 0.817 477 G HN -0.517 7.806 8.290 0.056 0.000 0.556 478 T N -1.007 113.556 114.554 0.016 0.000 2.868 478 T HA 0.105 4.448 4.350 -0.011 0.000 0.292 478 T C 0.444 175.118 174.700 -0.045 0.000 1.028 478 T CA -0.692 61.393 62.100 -0.025 0.000 1.059 478 T CB 0.604 69.434 68.868 -0.064 0.000 0.991 478 T HN -0.028 8.219 8.240 0.012 0.000 0.531 479 A N 4.647 127.420 122.820 -0.079 0.000 1.806 479 A HA 0.235 4.513 4.320 -0.070 0.000 0.193 479 A C -1.060 176.452 177.584 -0.120 0.000 1.883 479 A CA 0.739 52.730 52.037 -0.078 0.000 1.434 479 A CB 0.809 19.783 19.000 -0.042 0.000 1.505 479 A HN 0.581 8.657 8.150 -0.122 0.000 0.364 480 G N -1.928 106.774 108.800 -0.163 0.000 3.392 480 G HA2 0.286 4.127 3.960 -0.199 0.000 0.185 480 G HA3 0.286 4.370 3.960 -0.162 -0.221 0.185 480 G C -2.100 172.597 174.900 -0.339 0.000 1.206 480 G CA -0.410 44.567 45.100 -0.206 0.000 0.776 480 G HN 0.028 8.220 8.290 -0.163 0.000 0.697 481 K N -2.195 117.967 120.400 -0.396 0.000 2.580 481 K HA 0.310 3.887 4.320 -1.238 0.000 0.288 481 K C -1.794 174.532 176.600 -0.456 0.000 1.041 481 K CA -0.754 55.126 56.287 -0.677 0.000 0.855 481 K CB 3.048 35.346 32.500 -0.336 0.000 1.543 481 K HN -0.481 7.630 8.250 -0.232 0.000 0.388 482 W N -1.325 120.051 121.300 0.127 0.000 2.390 482 W HA 0.491 5.394 4.660 0.113 -0.175 0.312 482 W C -0.274 176.353 176.519 0.180 0.000 1.123 482 W CA -1.685 55.746 57.345 0.143 0.000 1.202 482 W CB 1.010 30.569 29.460 0.166 0.000 1.251 482 W HN 0.343 8.069 8.180 -0.757 0.000 0.511 483 V N -0.634 119.480 119.914 0.333 0.000 2.577 483 V HA 0.687 5.083 4.120 0.252 -0.124 0.303 483 V C -1.550 174.585 176.094 0.068 0.000 1.042 483 V CA -1.968 60.462 62.300 0.216 0.000 0.872 483 V CB 2.495 34.440 31.823 0.204 0.000 0.998 483 V HN 0.598 8.986 8.190 0.330 0.000 0.423 484 L N 5.463 126.668 121.223 -0.029 0.000 2.417 484 L HA 0.551 4.919 4.340 -0.268 -0.189 0.268 484 L C -0.892 175.906 176.870 -0.120 0.000 1.158 484 L CA -1.138 53.583 54.840 -0.199 0.000 0.819 484 L CB 2.169 44.031 42.059 -0.329 0.000 1.112 484 L HN 0.110 8.389 8.230 0.083 0.000 0.458 485 C N 6.792 126.015 119.300 -0.129 0.000 2.349 485 C HA 0.276 4.863 4.460 -0.102 -0.189 0.348 485 C C 0.642 175.530 174.990 -0.170 0.000 1.223 485 C CA 0.373 59.325 59.018 -0.110 0.000 1.746 485 C CB -0.204 27.501 27.740 -0.059 0.000 2.360 485 C HN 0.778 8.918 8.230 -0.150 0.000 0.533 486 N N 7.406 125.963 118.700 -0.238 0.000 2.244 486 N HA -0.180 4.306 4.740 -0.423 0.000 0.183 486 N C -0.714 174.349 175.510 -0.744 0.000 1.016 486 N CA 2.195 54.944 53.050 -0.502 0.000 0.866 486 N CB 0.634 38.758 38.487 -0.606 0.000 0.980 486 N HN 0.724 8.889 8.380 -0.187 0.103 0.430 487 Y N -4.136 116.121 120.300 -0.072 0.000 2.615 487 Y HA 0.130 4.660 4.550 -0.033 0.000 0.341 487 Y C -1.504 174.389 175.900 -0.011 0.000 1.089 487 Y CA -2.250 55.823 58.100 -0.046 0.000 1.049 487 Y CB 3.724 42.146 38.460 -0.063 0.000 1.296 487 Y HN -0.723 7.484 8.280 -0.073 0.029 0.470 488 D N -1.206 119.312 120.400 0.197 0.000 2.312 488 D HA 0.057 4.898 4.640 0.138 -0.118 0.248 488 D C -1.271 175.183 176.300 0.256 0.000 1.086 488 D CA -0.391 53.707 54.000 0.164 0.000 0.948 488 D CB 1.755 42.620 40.800 0.109 0.000 1.162 488 D HN -0.017 8.491 8.370 0.231 0.000 0.446 489 F N 0.105 120.077 119.950 0.036 0.000 2.713 489 F HA 0.242 4.792 4.527 0.037 0.000 0.311 489 F C -2.642 173.188 175.800 0.050 0.000 1.141 489 F CA -1.001 57.023 58.000 0.041 0.000 0.939 489 F CB 3.792 42.814 39.000 0.037 0.000 1.325 489 F HN 0.623 9.052 8.300 0.215 0.000 0.453 490 Q N 1.852 121.138 119.800 -0.857 0.000 2.372 490 Q HA 0.316 4.450 4.340 -0.344 0.000 0.273 490 Q C -1.620 173.881 176.000 -0.831 0.000 1.078 490 Q CA -1.679 53.762 55.803 -0.603 0.000 0.806 490 Q CB 4.665 33.216 28.738 -0.312 0.000 1.332 490 Q HN 0.261 7.609 8.270 -1.537 0.000 0.435 491 A N 3.695 126.286 122.820 -0.381 0.000 2.457 491 A HA -0.069 4.259 4.320 -0.196 -0.126 0.298 491 A C 0.010 177.512 177.584 -0.136 0.000 1.288 491 A CA 0.287 52.206 52.037 -0.196 0.000 0.956 491 A CB -0.623 18.352 19.000 -0.042 0.000 1.135 491 A HN 0.393 8.399 8.150 -0.239 0.000 0.535 492 R N 2.678 123.113 120.500 -0.110 0.000 2.297 492 R HA -0.072 4.234 4.340 -0.056 0.000 0.197 492 R C -0.704 175.596 176.300 0.000 0.000 0.943 492 R CA 0.837 56.911 56.100 -0.043 0.000 1.038 492 R CB 0.468 30.759 30.300 -0.015 0.000 0.957 492 R HN 0.497 9.081 8.270 -0.121 -0.387 0.484 493 N N -3.269 115.444 118.700 0.022 0.000 2.853 493 N HA 0.160 4.911 4.740 0.017 0.000 0.258 493 N C -0.149 175.388 175.510 0.044 0.000 1.444 493 N CA -0.735 52.333 53.050 0.030 0.000 0.837 493 N CB 2.404 40.910 38.487 0.031 0.000 1.489 493 N HN -0.699 7.640 8.380 0.031 0.060 0.529 494 S N 0.382 116.105 115.700 0.039 0.000 2.447 494 S HA -0.062 4.433 4.470 0.041 0.000 0.233 494 S C 0.249 174.892 174.600 0.071 0.000 1.006 494 S CA 2.234 60.461 58.200 0.045 0.000 0.957 494 S CB 0.167 63.386 63.200 0.033 0.000 0.773 494 S HN 0.444 8.772 8.310 0.029 0.000 0.507 495 S N -1.813 113.944 115.700 0.094 0.000 2.515 495 S HA -0.063 4.504 4.470 0.162 0.000 0.231 495 S C -0.282 174.464 174.600 0.244 0.000 0.987 495 S CA 0.551 58.849 58.200 0.164 0.000 0.936 495 S CB 0.035 63.318 63.200 0.139 0.000 0.766 495 S HN -0.070 8.247 8.310 0.073 0.037 0.528 496 E N -0.554 119.776 120.200 0.217 0.000 2.404 496 E HA 0.731 5.583 4.350 0.422 -0.249 0.264 496 E C -1.406 175.338 176.600 0.239 0.000 0.946 496 E CA -1.929 54.669 56.400 0.331 0.000 0.806 496 E CB 3.282 33.252 29.700 0.449 0.000 1.334 496 E HN -0.802 7.584 8.360 0.154 0.066 0.429 497 L N -2.988 118.421 121.223 0.309 0.000 2.341 497 L HA 0.400 4.810 4.340 0.116 0.000 0.254 497 L C -1.524 175.441 176.870 0.158 0.000 1.040 497 L CA -1.438 53.520 54.840 0.197 0.000 0.837 497 L CB 3.659 45.834 42.059 0.194 0.000 1.425 497 L HN -0.379 8.160 8.230 0.515 0.000 0.414 498 S N 0.774 116.517 115.700 0.072 0.000 2.566 498 S HA 0.141 4.701 4.470 -0.063 -0.128 0.324 498 S C -0.909 173.731 174.600 0.066 0.000 1.081 498 S CA -0.953 57.252 58.200 0.008 0.000 1.105 498 S CB -0.087 63.090 63.200 -0.040 0.000 0.981 498 S HN 0.115 8.467 8.310 0.070 0.000 0.464 499 V N 1.484 121.466 119.914 0.114 0.000 3.078 499 V HA 0.477 4.638 4.120 0.069 0.000 0.311 499 V C -2.197 173.953 176.094 0.093 0.000 1.138 499 V CA -2.351 60.013 62.300 0.106 0.000 1.007 499 V CB 4.052 35.956 31.823 0.134 0.000 1.045 499 V HN 0.138 8.414 8.190 0.143 0.000 0.432 500 K N 0.770 121.202 120.400 0.052 0.000 2.385 500 K HA 0.469 4.824 4.320 0.059 0.000 0.248 500 K C -1.456 175.149 176.600 0.008 0.000 0.955 500 K CA -1.888 54.420 56.287 0.036 0.000 0.816 500 K CB 3.248 35.758 32.500 0.017 0.000 1.250 500 K HN -0.098 8.289 8.250 0.036 -0.115 0.434 501 Q N 1.257 121.057 119.800 0.000 0.000 2.428 501 Q HA -0.301 4.171 4.340 -0.075 -0.177 0.276 501 Q C 0.397 176.355 176.000 -0.069 0.000 1.059 501 Q CA 1.486 57.256 55.803 -0.054 0.000 0.923 501 Q CB 0.171 28.864 28.738 -0.074 0.000 1.283 501 Q HN 0.328 8.612 8.270 0.024 0.000 0.447 502 R N -4.936 115.500 120.500 -0.106 0.000 3.951 502 R HA -0.378 3.878 4.340 -0.141 0.000 0.352 502 R C -1.270 174.955 176.300 -0.126 0.000 1.178 502 R CA 0.951 56.983 56.100 -0.113 0.000 0.949 502 R CB -2.603 27.651 30.300 -0.077 0.000 1.452 502 R HN 0.692 8.883 8.270 -0.133 0.000 0.540 503 D N -0.589 119.740 120.400 -0.118 0.000 2.228 503 D HA 0.270 4.842 4.640 -0.114 0.000 0.247 503 D C -1.803 174.408 176.300 -0.149 0.000 0.995 503 D CA -0.697 53.238 54.000 -0.110 0.000 0.903 503 D CB 2.973 43.742 40.800 -0.053 0.000 1.205 503 D HN -0.587 7.671 8.370 -0.106 0.048 0.459 504 V N 0.331 120.160 119.914 -0.141 0.000 2.604 504 V HA 0.631 4.876 4.120 -0.122 -0.198 0.305 504 V C -1.363 174.730 176.094 -0.002 0.000 1.043 504 V CA -2.492 59.736 62.300 -0.119 0.000 0.888 504 V CB 2.216 33.913 31.823 -0.211 0.000 0.995 504 V HN 0.099 8.219 8.190 -0.117 0.000 0.429 505 L N 6.424 127.699 121.223 0.087 0.000 2.388 505 L HA 0.402 4.807 4.340 0.108 0.000 0.264 505 L C -1.926 175.099 176.870 0.259 0.000 0.998 505 L CA -1.634 53.289 54.840 0.138 0.000 0.817 505 L CB 4.387 46.516 42.059 0.117 0.000 1.338 505 L HN 0.534 8.823 8.230 0.099 0.000 0.414 506 E N 2.761 123.125 120.200 0.274 0.000 2.070 506 E HA 0.274 5.108 4.350 0.506 -0.181 0.282 506 E C -0.660 176.067 176.600 0.211 0.000 1.104 506 E CA -0.745 55.864 56.400 0.348 0.000 0.876 506 E CB 1.136 31.051 29.700 0.358 0.000 1.055 506 E HN -0.047 8.431 8.360 0.197 0.000 0.401 507 V N 6.851 126.874 119.914 0.181 0.000 2.924 507 V HA -0.170 4.179 4.120 0.163 -0.132 0.305 507 V C -1.040 175.071 176.094 0.030 0.000 1.073 507 V CA 0.828 63.206 62.300 0.130 0.000 1.098 507 V CB 1.124 33.050 31.823 0.171 0.000 1.000 507 V HN 0.161 8.462 8.190 0.185 0.000 0.484 508 L N 5.845 127.070 121.223 0.003 0.000 2.854 508 L HA 0.282 4.599 4.340 -0.038 0.000 0.249 508 L C -0.551 176.275 176.870 -0.073 0.000 1.091 508 L CA 0.360 55.182 54.840 -0.030 0.000 0.935 508 L CB 1.363 43.417 42.059 -0.008 0.000 1.367 508 L HN 1.095 9.248 8.230 0.035 0.098 0.524 509 D N -1.124 119.219 120.400 -0.094 0.000 2.927 509 D HA 0.231 4.759 4.640 -0.185 0.000 0.219 509 D C -1.996 174.087 176.300 -0.362 0.000 1.248 509 D CA -0.069 53.840 54.000 -0.151 0.000 0.861 509 D CB 3.670 44.461 40.800 -0.015 0.000 1.677 509 D HN -0.627 7.710 8.370 -0.054 0.000 0.511 510 D N 3.128 123.165 120.400 -0.605 0.000 2.914 510 D HA 0.195 3.619 4.640 -2.026 0.000 0.349 510 D C -1.014 174.905 176.300 -0.634 0.000 1.540 510 D CA -0.048 53.164 54.000 -1.314 0.000 0.778 510 D CB 0.349 40.016 40.800 -1.889 0.000 1.213 510 D HN 0.179 8.299 8.370 -0.418 0.000 0.451 511 S N -0.969 114.561 115.700 -0.284 0.000 2.554 511 S HA 0.020 4.416 4.470 -0.124 0.000 0.226 511 S C -0.537 174.042 174.600 -0.034 0.000 0.980 511 S CA 0.546 58.673 58.200 -0.122 0.000 0.939 511 S CB 0.261 63.405 63.200 -0.093 0.000 0.832 511 S HN -0.304 8.057 8.310 -0.232 -0.190 0.486 512 R N -0.571 119.948 120.500 0.031 0.000 2.810 512 R HA 0.223 4.570 4.340 0.011 0.000 0.266 512 R C -0.364 176.008 176.300 0.121 0.000 1.061 512 R CA -0.999 55.139 56.100 0.065 0.000 0.943 512 R CB 1.729 32.068 30.300 0.064 0.000 1.237 512 R HN -0.813 7.412 8.270 0.036 0.067 0.459 513 K N -0.469 119.959 120.400 0.046 0.000 2.211 513 K HA -0.220 3.789 4.320 -0.519 0.000 0.204 513 K C -0.363 176.327 176.600 0.151 0.000 1.047 513 K CA 1.730 57.994 56.287 -0.039 0.000 0.935 513 K CB 0.309 32.902 32.500 0.154 0.000 0.728 513 K HN 0.266 8.548 8.250 0.054 0.000 0.452 514 W N -2.791 118.586 121.300 0.129 0.000 2.600 514 W HA 0.219 5.145 4.660 0.210 -0.140 0.325 514 W C -0.445 176.364 176.519 0.484 0.000 1.034 514 W CA -1.074 56.403 57.345 0.221 0.000 1.226 514 W CB 1.552 31.050 29.460 0.063 0.000 1.379 514 W HN -0.687 7.731 8.180 0.445 0.029 0.466 515 W N 3.431 124.931 121.300 0.334 0.000 2.438 515 W HA 0.245 5.173 4.660 0.267 -0.107 0.324 515 W C -0.572 176.158 176.519 0.351 0.000 1.119 515 W CA -3.085 54.429 57.345 0.283 0.000 1.221 515 W CB 1.803 31.356 29.460 0.154 0.000 1.253 515 W HN 0.581 9.080 8.180 0.532 0.000 0.555 516 K N 3.657 124.301 120.400 0.406 0.000 2.284 516 K HA 0.511 5.019 4.320 -0.040 -0.212 0.287 516 K C -0.976 175.693 176.600 0.114 0.000 1.081 516 K CA -0.300 56.043 56.287 0.093 0.000 0.910 516 K CB 0.666 33.123 32.500 -0.071 0.000 1.088 516 K HN 0.192 8.625 8.250 0.305 0.000 0.478 517 V N 0.870 120.855 119.914 0.118 0.000 3.164 517 V HA 0.992 5.335 4.120 0.125 -0.147 0.313 517 V C -2.303 173.841 176.094 0.083 0.000 1.188 517 V CA -3.677 58.701 62.300 0.131 0.000 1.058 517 V CB 4.333 36.268 31.823 0.187 0.000 1.110 517 V HN 0.169 8.421 8.190 0.103 0.000 0.453 518 R N -0.224 120.333 120.500 0.095 0.000 2.575 518 R HA 0.633 5.224 4.340 0.058 -0.216 0.293 518 R C -1.176 175.171 176.300 0.078 0.000 0.983 518 R CA -1.818 54.326 56.100 0.073 0.000 0.887 518 R CB 3.327 33.665 30.300 0.065 0.000 1.184 518 R HN 0.074 8.417 8.270 0.123 0.000 0.445 519 D N 7.538 127.976 120.400 0.062 0.000 2.357 519 D HA 0.213 4.885 4.640 0.053 0.000 0.242 519 D C 0.247 176.567 176.300 0.033 0.000 1.153 519 D CA 0.214 54.243 54.000 0.049 0.000 0.918 519 D CB 1.142 41.968 40.800 0.044 0.000 1.181 519 D HN 0.232 8.636 8.370 0.056 0.000 0.435 520 P HA -0.131 4.290 4.420 0.003 0.000 0.230 520 P C -0.402 176.900 177.300 0.002 0.000 1.158 520 P CA 1.745 64.846 63.100 0.002 0.000 0.769 520 P CB -0.166 31.525 31.700 -0.014 0.000 0.807 521 A N -2.473 120.352 122.820 0.008 0.000 2.178 521 A HA 0.012 4.333 4.320 0.002 0.000 0.211 521 A C 0.249 177.839 177.584 0.010 0.000 1.157 521 A CA -0.188 51.853 52.037 0.007 0.000 0.780 521 A CB 0.447 19.452 19.000 0.008 0.000 0.828 521 A HN -0.315 7.774 8.150 0.014 0.069 0.476 522 G N -1.731 107.079 108.800 0.016 0.000 2.181 522 G HA2 -0.273 3.699 3.960 0.020 0.000 0.152 522 G HA3 -0.273 3.695 3.960 0.013 0.000 0.152 522 G C -1.317 173.594 174.900 0.018 0.000 1.026 522 G CA -0.527 44.584 45.100 0.017 0.000 0.699 522 G HN -0.261 7.877 8.290 0.019 0.164 0.497 523 Q N -0.147 119.668 119.800 0.024 0.000 2.340 523 Q HA 0.206 4.556 4.340 0.018 0.000 0.268 523 Q C -1.324 174.692 176.000 0.027 0.000 1.031 523 Q CA -1.123 54.694 55.803 0.024 0.000 0.804 523 Q CB 2.255 31.010 28.738 0.028 0.000 1.286 523 Q HN -0.495 7.792 8.270 0.028 0.000 0.448 524 E N 2.538 122.745 120.200 0.012 0.000 2.227 524 E HA 0.874 5.426 4.350 0.006 -0.198 0.268 524 E C -0.497 176.083 176.600 -0.033 0.000 0.907 524 E CA -1.562 54.832 56.400 -0.010 0.000 0.786 524 E CB 3.223 32.905 29.700 -0.031 0.000 1.191 524 E HN 0.325 8.690 8.360 0.007 0.000 0.411 525 G N -0.157 108.594 108.800 -0.083 0.000 2.323 525 G HA2 0.149 3.957 3.960 -0.254 0.000 0.291 525 G HA3 0.149 4.126 3.960 0.028 0.000 0.291 525 G C -3.053 171.779 174.900 -0.113 0.000 1.278 525 G CA 0.208 45.238 45.100 -0.116 0.000 0.860 525 G HN -0.110 8.133 8.290 -0.077 0.000 0.504 526 Y N -1.653 118.808 120.300 0.268 0.000 2.387 526 Y HA 0.752 5.723 4.550 0.365 -0.203 0.336 526 Y C -0.639 175.596 175.900 0.558 0.000 1.067 526 Y CA -0.650 57.691 58.100 0.402 0.000 1.114 526 Y CB 3.096 41.783 38.460 0.378 0.000 1.208 526 Y HN -0.109 8.250 8.280 0.312 0.108 0.458 527 V N -5.357 114.930 119.914 0.622 0.000 3.007 527 V HA 0.574 4.773 4.120 0.132 0.000 0.311 527 V C -2.501 173.348 176.094 -0.407 0.000 1.120 527 V CA -4.230 58.154 62.300 0.139 0.000 0.980 527 V CB 2.767 34.638 31.823 0.080 0.000 1.033 527 V HN 0.437 8.997 8.190 0.617 0.000 0.429 528 P HA 0.202 3.544 4.420 -1.797 0.000 0.276 528 P C 0.692 177.586 177.300 -0.676 0.000 1.235 528 P CA -0.599 61.687 63.100 -1.357 0.000 0.772 528 P CB 0.267 31.128 31.700 -1.399 0.000 0.871 529 Y N 4.330 124.187 120.300 -0.739 0.000 2.483 529 Y HA -0.437 3.526 4.550 -0.978 0.000 0.291 529 Y C 0.769 176.339 175.900 -0.551 0.000 1.143 529 Y CA 1.827 59.449 58.100 -0.797 0.000 1.289 529 Y CB -0.967 36.983 38.460 -0.851 0.000 0.983 529 Y HN 0.097 8.250 8.280 -0.212 0.000 0.556 530 N N -0.020 118.097 118.700 -0.973 0.000 2.166 530 N HA -0.253 3.885 4.740 -1.004 0.000 0.186 530 N C 1.013 176.278 175.510 -0.407 0.000 1.019 530 N CA 2.595 55.164 53.050 -0.802 0.000 0.856 530 N CB -0.199 37.914 38.487 -0.622 0.000 0.993 530 N HN 0.054 7.913 8.380 -0.791 0.046 0.426 531 I N -7.590 112.783 120.570 -0.327 0.000 3.578 531 I HA 0.096 4.347 4.170 0.134 0.000 0.295 531 I C -1.483 174.527 176.117 -0.177 0.000 1.280 531 I CA 0.333 61.572 61.300 -0.101 0.000 1.347 531 I CB 0.525 38.492 38.000 -0.056 0.000 1.051 531 I HN -0.700 7.241 8.210 -0.448 0.000 0.460 532 L N 0.263 121.308 121.223 -0.296 0.000 2.325 532 L HA 0.614 5.024 4.340 -0.176 -0.176 0.279 532 L C -0.321 176.400 176.870 -0.247 0.000 1.054 532 L CA -1.029 53.646 54.840 -0.274 0.000 0.804 532 L CB 1.340 43.154 42.059 -0.409 0.000 1.200 532 L HN -0.733 7.060 8.230 -0.410 0.191 0.436 533 T N 2.868 117.346 114.554 -0.126 0.000 2.916 533 T HA 0.485 4.785 4.350 -0.083 0.000 0.298 533 T C -2.448 172.292 174.700 0.066 0.000 1.031 533 T CA -4.216 57.855 62.100 -0.049 0.000 0.993 533 T CB 2.377 71.222 68.868 -0.038 0.000 1.045 533 T HN 0.540 8.728 8.240 -0.087 0.000 0.454 534 P HA 0.071 4.610 4.420 0.198 0.000 0.269 534 P C -1.367 176.052 177.300 0.199 0.000 1.263 534 P CA -0.060 63.135 63.100 0.159 0.000 0.813 534 P CB -0.285 31.492 31.700 0.128 0.000 0.868 535 Y N 8.797 129.155 120.300 0.096 0.000 2.304 535 Y HA 0.121 4.713 4.550 0.069 0.000 0.328 535 Y C -0.901 175.075 175.900 0.126 0.000 1.123 535 Y CA -2.251 55.913 58.100 0.107 0.000 1.218 535 Y CB 2.277 40.823 38.460 0.143 0.000 1.207 535 Y HN -0.541 7.955 8.280 0.360 0.000 0.495 536 P HA -0.016 4.376 4.420 -0.047 0.000 0.231 536 P C -0.327 176.938 177.300 -0.059 0.000 1.168 536 P CA 0.046 63.051 63.100 -0.159 0.000 0.779 536 P CB 0.541 32.111 31.700 -0.217 0.000 0.844 537 G N 0.000 108.750 108.800 -0.083 0.000 5.446 537 G HA2 0.000 nan 3.960 nan 0.000 0.244 537 G HA3 0.000 4.146 3.960 0.310 0.000 0.244 537 G CA 0.000 45.176 45.100 0.127 0.000 0.502 537 G HN 0.000 7.978 8.290 -0.459 0.036 0.925