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 2b6g_1_A DATA FIRST_RESID 443 DATA SEQUENCE NPKSLTDPKL LKNIPMWLKS LRLHKYSDAL SGTPWIELIY LDDETLEKKG DATA SEQUENCE VLALGARRKL LKAFGIVIDY KERDLIDRSA Y 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 443 N HA 0.000 4.729 4.740 -0.019 0.000 0.220 443 N C 0.000 175.503 175.510 -0.012 0.000 1.280 443 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 443 N CB 0.000 38.457 38.487 -0.051 0.000 1.341 444 P HA -0.081 4.290 4.420 -0.082 0.000 0.220 444 P C 1.609 178.835 177.300 -0.123 0.000 1.148 444 P CA 1.618 64.683 63.100 -0.058 0.000 0.803 444 P CB 0.391 32.113 31.700 0.037 0.000 0.782 445 K N -0.641 119.717 120.400 -0.069 0.000 2.032 445 K HA -0.259 4.009 4.320 -0.087 0.000 0.209 445 K C 1.337 177.889 176.600 -0.079 0.000 1.048 445 K CA 3.187 59.430 56.287 -0.073 0.000 0.927 445 K CB -0.211 32.262 32.500 -0.044 0.000 0.712 445 K HN 0.179 8.379 8.250 -0.038 0.027 0.441 446 S N -3.403 112.262 115.700 -0.057 0.000 2.456 446 S HA -0.011 4.616 4.470 -0.046 -0.185 0.224 446 S C 1.625 176.224 174.600 -0.001 0.000 1.035 446 S CA 1.602 59.779 58.200 -0.038 0.000 0.940 446 S CB 1.433 64.612 63.200 -0.034 0.000 0.799 446 S HN -0.615 7.902 8.310 -0.050 -0.237 0.508 447 L N 0.365 121.597 121.223 0.015 0.000 2.093 447 L HA -0.149 4.455 4.340 0.440 0.000 0.208 447 L C 1.010 177.848 176.870 -0.052 0.000 1.085 447 L CA 2.247 57.184 54.840 0.162 0.000 0.755 447 L CB 0.466 42.615 42.059 0.150 0.000 0.904 447 L HN 0.151 8.395 8.230 -0.020 -0.025 0.435 448 T N -2.818 111.602 114.554 -0.223 0.000 3.088 448 T HA -0.038 4.045 4.350 -0.446 0.000 0.259 448 T C -0.155 174.359 174.700 -0.311 0.000 1.122 448 T CA 1.885 63.743 62.100 -0.404 0.000 1.095 448 T CB 0.081 68.556 68.868 -0.655 0.000 0.930 448 T HN -0.435 7.557 8.240 -0.200 0.128 0.508 449 D N 2.489 122.763 120.400 -0.211 0.000 2.520 449 D HA 0.092 4.635 4.640 -0.161 0.000 0.243 449 D C 0.050 176.220 176.300 -0.218 0.000 1.160 449 D CA -0.234 53.665 54.000 -0.170 0.000 0.877 449 D CB 1.356 42.095 40.800 -0.102 0.000 1.150 449 D HN -0.683 7.422 8.370 -0.162 0.167 0.494 450 P HA -0.134 4.101 4.420 -0.309 0.000 0.218 450 P C 1.362 178.559 177.300 -0.172 0.000 1.149 450 P CA 2.238 65.202 63.100 -0.226 0.000 0.817 450 P CB 0.374 31.961 31.700 -0.189 0.000 0.785 451 K N -2.030 118.298 120.400 -0.119 0.000 2.057 451 K HA -0.297 3.987 4.320 -0.060 0.000 0.206 451 K C 1.997 178.558 176.600 -0.064 0.000 1.050 451 K CA 3.662 59.906 56.287 -0.072 0.000 0.935 451 K CB -0.978 31.492 32.500 -0.049 0.000 0.715 451 K HN 0.001 8.163 8.250 -0.114 0.020 0.439 452 L N -1.519 119.661 121.223 -0.071 0.000 2.056 452 L HA -0.227 4.133 4.340 0.033 0.000 0.207 452 L C 2.271 179.084 176.870 -0.096 0.000 1.078 452 L CA 2.860 57.696 54.840 -0.008 0.000 0.749 452 L CB -0.730 41.366 42.059 0.062 0.000 0.901 452 L HN -0.371 7.807 8.230 -0.088 0.000 0.433 453 L N -3.475 117.544 121.223 -0.341 0.000 2.083 453 L HA -0.432 3.292 4.340 -1.027 0.000 0.209 453 L C 1.848 178.481 176.870 -0.395 0.000 1.083 453 L CA 2.732 57.124 54.840 -0.747 0.000 0.752 453 L CB -0.480 40.885 42.059 -1.156 0.000 0.899 453 L HN 0.153 8.195 8.230 -0.314 0.000 0.433 454 K N -2.659 117.640 120.400 -0.169 0.000 2.057 454 K HA -0.299 4.096 4.320 0.124 0.000 0.207 454 K C 0.491 177.124 176.600 0.054 0.000 1.049 454 K CA 2.362 58.659 56.287 0.017 0.000 0.931 454 K CB 0.357 32.864 32.500 0.011 0.000 0.714 454 K HN -0.055 7.885 8.250 -0.188 0.197 0.440 455 N N 0.498 119.219 118.700 0.035 0.000 2.521 455 N HA 0.070 4.866 4.740 0.094 0.000 0.236 455 N C 0.191 175.789 175.510 0.147 0.000 1.067 455 N CA -0.849 52.252 53.050 0.086 0.000 0.939 455 N CB -0.546 37.983 38.487 0.070 0.000 1.201 455 N HN -0.518 7.777 8.380 -0.002 0.084 0.511 456 I N 6.223 126.903 120.570 0.184 0.000 2.208 456 I HA -0.222 4.168 4.170 0.367 0.000 0.245 456 I C -0.691 175.600 176.117 0.290 0.000 1.097 456 I CA 4.712 66.188 61.300 0.294 0.000 1.363 456 I CB -2.536 35.637 38.000 0.288 0.000 1.051 456 I HN -0.169 8.140 8.210 0.164 0.000 0.413 457 P HA -0.199 4.312 4.420 0.151 0.000 0.214 457 P C 1.863 179.238 177.300 0.124 0.000 1.163 457 P CA 3.097 66.285 63.100 0.148 0.000 0.883 457 P CB -0.338 31.429 31.700 0.111 0.000 0.788 458 M N -2.896 116.775 119.600 0.118 0.000 2.159 458 M HA -0.291 4.220 4.480 0.051 0.000 0.263 458 M C 2.125 178.486 176.300 0.102 0.000 1.063 458 M CA 3.965 59.315 55.300 0.083 0.000 1.110 458 M CB -0.464 32.178 32.600 0.071 0.000 1.374 458 M HN -0.563 7.798 8.290 0.119 0.000 0.411 459 W N 0.493 121.769 121.300 -0.039 0.000 2.335 459 W HA -0.357 4.245 4.660 -0.098 0.000 0.311 459 W C 1.671 178.149 176.519 -0.070 0.000 1.213 459 W CA 4.347 61.650 57.345 -0.071 0.000 1.274 459 W CB -0.239 29.180 29.460 -0.068 0.000 1.148 459 W HN 0.516 8.801 8.180 0.298 0.074 0.498 460 L N -2.099 119.103 121.223 -0.036 0.000 2.046 460 L HA -0.487 3.580 4.340 -0.454 0.000 0.208 460 L C 2.433 179.131 176.870 -0.287 0.000 1.077 460 L CA 3.265 57.972 54.840 -0.221 0.000 0.747 460 L CB -0.929 41.129 42.059 -0.002 0.000 0.896 460 L HN 0.582 8.745 8.230 0.189 0.180 0.432 461 K N -0.910 119.390 120.400 -0.167 0.000 2.097 461 K HA -0.344 3.751 4.320 -0.375 0.000 0.206 461 K C 2.975 179.418 176.600 -0.262 0.000 1.049 461 K CA 3.121 59.280 56.287 -0.213 0.000 0.933 461 K CB -0.359 32.115 32.500 -0.044 0.000 0.717 461 K HN 0.348 8.384 8.250 -0.055 0.181 0.442 462 S N -0.266 115.300 115.700 -0.224 0.000 2.370 462 S HA -0.277 4.096 4.470 -0.162 0.000 0.226 462 S C 1.813 176.231 174.600 -0.303 0.000 1.033 462 S CA 3.222 61.288 58.200 -0.222 0.000 1.011 462 S CB -0.041 63.046 63.200 -0.189 0.000 0.852 462 S HN -0.090 7.919 8.310 -0.182 0.192 0.457 463 L N -1.544 119.419 121.223 -0.433 0.000 2.141 463 L HA -0.230 3.895 4.340 -0.358 0.000 0.209 463 L C 0.322 176.979 176.870 -0.354 0.000 1.094 463 L CA 1.996 56.584 54.840 -0.420 0.000 0.763 463 L CB 0.523 42.250 42.059 -0.553 0.000 0.908 463 L HN -0.657 7.186 8.230 -0.517 0.077 0.437 464 R N -6.675 113.551 120.500 -0.457 0.000 3.704 464 R HA -0.312 3.584 4.340 -0.838 -0.059 0.436 464 R C -1.049 174.870 176.300 -0.634 0.000 1.048 464 R CA 0.619 56.365 56.100 -0.589 0.000 1.052 464 R CB -2.322 27.795 30.300 -0.305 0.000 1.730 464 R HN -0.055 7.711 8.270 -0.487 0.212 0.515 465 L N -1.567 119.355 121.223 -0.500 0.000 2.872 465 L HA 0.264 4.430 4.340 -0.291 0.000 0.245 465 L C 0.464 177.177 176.870 -0.262 0.000 1.211 465 L CA -1.090 53.553 54.840 -0.329 0.000 1.013 465 L CB -1.170 40.812 42.059 -0.128 0.000 1.326 465 L HN -0.469 7.435 8.230 -0.474 0.041 0.525 466 H N -0.706 118.239 119.070 -0.210 0.000 2.525 466 H HA -0.530 3.975 4.556 -0.085 0.000 0.295 466 H C 1.197 176.403 175.328 -0.203 0.000 1.114 466 H CA 1.818 57.779 56.048 -0.144 0.000 1.206 466 H CB -0.710 28.991 29.762 -0.101 0.000 1.352 466 H HN 0.210 7.787 8.280 -1.033 0.083 0.547 467 K N 0.553 120.898 120.400 -0.091 0.000 2.089 467 K HA -0.369 3.840 4.320 -0.186 0.000 0.210 467 K C 2.287 178.731 176.600 -0.261 0.000 1.048 467 K CA 2.664 58.758 56.287 -0.323 0.000 0.926 467 K CB -0.334 31.804 32.500 -0.603 0.000 0.714 467 K HN -0.010 8.187 8.250 0.054 0.086 0.448 468 Y N -5.084 115.272 120.300 0.094 0.000 2.523 468 Y HA 0.080 4.677 4.550 0.080 0.000 0.279 468 Y C 1.149 177.113 175.900 0.106 0.000 1.139 468 Y CA -0.772 57.383 58.100 0.091 0.000 1.296 468 Y CB -0.690 37.828 38.460 0.096 0.000 1.045 468 Y HN 0.297 8.098 8.280 -0.790 0.005 0.538 469 S N 1.431 117.239 115.700 0.181 0.000 2.387 469 S HA -0.423 4.173 4.470 0.211 0.000 0.230 469 S C 2.354 177.042 174.600 0.146 0.000 1.035 469 S CA 3.620 61.923 58.200 0.171 0.000 1.014 469 S CB -0.688 62.595 63.200 0.137 0.000 0.836 469 S HN -0.119 8.054 8.310 0.096 0.195 0.466 470 D N 0.686 121.155 120.400 0.115 0.000 2.218 470 D HA -0.235 4.453 4.640 0.081 0.000 0.204 470 D C 0.624 176.988 176.300 0.107 0.000 0.976 470 D CA 2.923 56.978 54.000 0.091 0.000 0.853 470 D CB 0.129 40.966 40.800 0.063 0.000 0.939 470 D HN -0.524 7.889 8.370 0.100 0.016 0.481 471 A N -1.655 121.250 122.820 0.141 0.000 1.944 471 A HA -0.128 4.254 4.320 0.103 0.000 0.207 471 A C 1.564 179.234 177.584 0.143 0.000 1.265 471 A CA 2.036 54.153 52.037 0.132 0.000 0.712 471 A CB 0.580 19.666 19.000 0.144 0.000 0.915 471 A HN -0.312 7.787 8.150 0.173 0.155 0.470 472 L N -3.134 118.204 121.223 0.191 0.000 2.083 472 L HA -0.304 4.140 4.340 0.173 0.000 0.209 472 L C 0.356 177.341 176.870 0.193 0.000 1.083 472 L CA 1.523 56.487 54.840 0.208 0.000 0.752 472 L CB -0.065 42.172 42.059 0.297 0.000 0.899 472 L HN 0.513 8.765 8.230 0.228 0.115 0.433 473 S N -2.661 113.149 115.700 0.184 0.000 2.560 473 S HA -0.280 4.302 4.470 0.187 0.000 0.276 473 S C 1.130 175.805 174.600 0.125 0.000 1.350 473 S CA 1.709 60.005 58.200 0.161 0.000 1.024 473 S CB 0.415 63.697 63.200 0.137 0.000 0.864 473 S HN -0.543 7.768 8.310 0.186 0.111 0.536 474 G N -0.092 108.776 108.800 0.113 0.000 2.194 474 G HA2 -0.172 3.834 3.960 0.076 0.000 0.236 474 G HA3 -0.172 3.834 3.960 0.076 0.000 0.236 474 G C -0.677 174.271 174.900 0.080 0.000 0.987 474 G CA 0.124 45.275 45.100 0.085 0.000 0.635 474 G HN 0.489 8.853 8.290 0.123 0.000 0.520 475 T N 2.681 117.296 114.554 0.101 0.000 2.886 475 T HA 0.358 4.742 4.350 0.058 0.000 0.292 475 T C -2.690 172.076 174.700 0.111 0.000 1.012 475 T CA -3.078 59.072 62.100 0.083 0.000 0.982 475 T CB 1.693 70.605 68.868 0.072 0.000 1.018 475 T HN -0.762 7.476 8.240 0.128 0.078 0.451 476 P HA 0.129 4.657 4.420 0.179 0.000 0.271 476 P C 0.898 178.239 177.300 0.067 0.000 1.218 476 P CA -0.953 62.196 63.100 0.081 0.000 0.780 476 P CB 0.779 32.462 31.700 -0.027 0.000 0.901 477 W N 0.877 122.182 121.300 0.007 0.000 2.465 477 W HA -0.299 4.387 4.660 0.043 0.000 0.268 477 W C 0.831 177.355 176.519 0.007 0.000 1.242 477 W CA 1.438 58.774 57.345 -0.014 0.000 1.248 477 W CB -1.417 27.931 29.460 -0.186 0.000 1.118 477 W HN 0.549 9.050 8.180 0.535 0.000 0.587 478 I N 0.539 120.511 120.570 -0.996 0.000 2.226 478 I HA -0.455 3.032 4.170 -1.138 0.000 0.245 478 I C 0.788 176.751 176.117 -0.257 0.000 1.100 478 I CA 3.334 64.106 61.300 -0.880 0.000 1.374 478 I CB -0.562 36.961 38.000 -0.796 0.000 1.057 478 I HN -0.428 7.086 8.210 -1.098 0.037 0.413 479 E N -1.261 118.842 120.200 -0.162 0.000 2.190 479 E HA -0.122 4.267 4.350 0.065 0.000 0.191 479 E C 2.562 179.172 176.600 0.016 0.000 0.978 479 E CA 1.849 58.235 56.400 -0.023 0.000 0.839 479 E CB 0.603 30.257 29.700 -0.076 0.000 0.787 479 E HN -0.743 7.491 8.360 -0.210 0.000 0.473 480 L N 1.453 122.661 121.223 -0.025 0.000 2.042 480 L HA -0.315 3.984 4.340 -0.069 0.000 0.210 480 L C 1.934 178.663 176.870 -0.236 0.000 1.076 480 L CA 3.437 58.232 54.840 -0.075 0.000 0.749 480 L CB 0.245 42.322 42.059 0.029 0.000 0.893 480 L HN 0.239 8.281 8.230 -0.031 0.170 0.432 481 I N -6.597 113.872 120.570 -0.168 0.000 2.850 481 I HA -0.364 3.508 4.170 -0.496 0.000 0.266 481 I C 0.204 176.151 176.117 -0.283 0.000 1.257 481 I CA 2.552 63.704 61.300 -0.247 0.000 1.465 481 I CB -0.400 37.581 38.000 -0.032 0.000 1.091 481 I HN -0.090 7.978 8.210 -0.047 0.114 0.467 482 Y N -2.528 117.673 120.300 -0.165 0.000 2.490 482 Y HA -0.117 4.375 4.550 -0.097 0.000 0.281 482 Y C 0.128 175.954 175.900 -0.123 0.000 1.174 482 Y CA 1.108 59.134 58.100 -0.123 0.000 1.295 482 Y CB 0.573 38.965 38.460 -0.114 0.000 1.062 482 Y HN -0.650 7.450 8.280 0.052 0.211 0.522 483 L N -0.342 120.846 121.223 -0.058 0.000 2.371 483 L HA -0.161 4.168 4.340 -0.019 0.000 0.272 483 L C -0.421 176.399 176.870 -0.082 0.000 1.124 483 L CA -0.290 54.508 54.840 -0.070 0.000 0.816 483 L CB 0.055 42.044 42.059 -0.118 0.000 1.129 483 L HN -0.385 7.563 8.230 -0.146 0.193 0.448 484 D N 2.353 122.729 120.400 -0.040 0.000 2.387 484 D HA 0.111 4.731 4.640 -0.034 0.000 0.251 484 D C 0.390 176.674 176.300 -0.028 0.000 1.141 484 D CA -1.098 52.884 54.000 -0.029 0.000 0.987 484 D CB 1.625 42.419 40.800 -0.010 0.000 1.116 484 D HN -0.105 8.250 8.370 -0.025 0.000 0.491 485 D N 1.215 121.607 120.400 -0.012 0.000 2.144 485 D HA -0.292 4.346 4.640 -0.004 0.000 0.199 485 D C 2.028 178.322 176.300 -0.010 0.000 0.984 485 D CA 3.792 57.790 54.000 -0.005 0.000 0.834 485 D CB -0.079 40.725 40.800 0.007 0.000 0.955 485 D HN 0.356 8.722 8.370 -0.007 0.000 0.465 486 E N -0.658 119.537 120.200 -0.008 0.000 2.072 486 E HA -0.236 4.110 4.350 -0.007 0.000 0.191 486 E C 2.292 178.885 176.600 -0.011 0.000 0.985 486 E CA 3.480 59.875 56.400 -0.007 0.000 0.801 486 E CB -0.417 29.280 29.700 -0.004 0.000 0.750 486 E HN 0.312 8.656 8.360 -0.006 0.012 0.452 487 T N 2.435 116.981 114.554 -0.013 0.000 2.746 487 T HA -0.278 4.066 4.350 -0.010 0.000 0.267 487 T C 1.975 176.664 174.700 -0.018 0.000 1.039 487 T CA 4.264 66.355 62.100 -0.015 0.000 1.142 487 T CB -0.458 68.399 68.868 -0.018 0.000 0.866 487 T HN -0.153 8.001 8.240 -0.014 0.078 0.444 488 L N 0.498 121.706 121.223 -0.026 0.000 2.046 488 L HA -0.426 3.897 4.340 -0.027 0.000 0.208 488 L C 1.621 178.470 176.870 -0.036 0.000 1.077 488 L CA 3.510 58.330 54.840 -0.032 0.000 0.747 488 L CB -0.512 41.527 42.059 -0.034 0.000 0.896 488 L HN 0.423 8.570 8.230 -0.029 0.066 0.432 489 E N 0.245 120.427 120.200 -0.029 0.000 2.077 489 E HA -0.337 4.149 4.350 -0.038 -0.158 0.193 489 E C 1.938 178.530 176.600 -0.014 0.000 0.989 489 E CA 2.690 59.075 56.400 -0.025 0.000 0.800 489 E CB 0.045 29.735 29.700 -0.016 0.000 0.746 489 E HN 0.239 8.405 8.360 -0.023 0.181 0.452 490 K N -2.184 118.211 120.400 -0.009 0.000 2.057 490 K HA -0.279 4.041 4.320 -0.000 0.000 0.207 490 K C 2.405 179.006 176.600 0.001 0.000 1.049 490 K CA 2.425 58.711 56.287 -0.002 0.000 0.931 490 K CB 0.071 32.570 32.500 -0.002 0.000 0.714 490 K HN -0.056 8.012 8.250 -0.011 0.176 0.440 491 K N -3.013 117.387 120.400 -0.001 0.000 2.057 491 K HA -0.219 4.109 4.320 0.014 0.000 0.206 491 K C 0.325 176.933 176.600 0.014 0.000 1.050 491 K CA 1.511 57.804 56.287 0.009 0.000 0.935 491 K CB 1.305 33.811 32.500 0.010 0.000 0.715 491 K HN -0.128 8.010 8.250 -0.007 0.108 0.439 492 G N -3.269 105.529 108.800 -0.003 0.000 2.600 492 G HA2 -0.131 3.836 3.960 0.013 0.000 0.103 492 G HA3 -0.131 3.846 3.960 0.029 0.000 0.103 492 G C -2.216 172.649 174.900 -0.058 0.000 1.090 492 G CA -0.127 44.974 45.100 0.001 0.000 1.090 492 G HN -0.149 8.020 8.290 -0.018 0.110 0.500 493 V N 0.781 120.632 119.914 -0.106 0.000 5.678 493 V HA -0.289 3.638 4.120 -0.321 0.000 0.205 493 V C -0.588 175.402 176.094 -0.173 0.000 0.703 493 V CA 1.354 63.439 62.300 -0.359 0.000 0.545 493 V CB -0.206 31.144 31.823 -0.789 0.000 0.202 493 V HN 0.018 8.204 8.190 -0.006 0.000 0.481 494 L N 3.582 124.777 121.223 -0.047 0.000 2.046 494 L HA -0.138 4.185 4.340 -0.029 0.000 0.208 494 L C 0.307 177.169 176.870 -0.012 0.000 1.077 494 L CA 1.713 56.542 54.840 -0.019 0.000 0.747 494 L CB -0.598 41.468 42.059 0.012 0.000 0.896 494 L HN -0.118 8.112 8.230 0.000 0.000 0.432 495 A N -1.922 120.909 122.820 0.017 0.000 2.573 495 A HA -0.184 4.163 4.320 0.045 0.000 0.266 495 A C 1.123 178.713 177.584 0.010 0.000 1.007 495 A CA 0.696 52.757 52.037 0.041 0.000 0.878 495 A CB -0.387 18.681 19.000 0.113 0.000 0.886 495 A HN -0.327 7.850 8.150 0.046 0.000 0.507 496 L N 6.141 127.372 121.223 0.014 0.000 2.046 496 L HA -0.244 4.095 4.340 -0.001 0.000 0.208 496 L C 1.724 178.603 176.870 0.015 0.000 1.077 496 L CA 3.284 58.129 54.840 0.008 0.000 0.747 496 L CB -0.352 41.714 42.059 0.011 0.000 0.896 496 L HN 0.462 8.704 8.230 0.019 0.000 0.432 497 G N -2.826 105.989 108.800 0.025 0.000 2.491 497 G HA2 -0.378 3.596 3.960 0.022 0.000 0.218 497 G HA3 -0.378 3.602 3.960 0.033 0.000 0.218 497 G C 0.929 175.851 174.900 0.036 0.000 1.180 497 G CA 2.532 47.650 45.100 0.029 0.000 0.774 497 G HN 0.270 8.577 8.290 0.028 0.000 0.562 498 A N 2.243 125.096 122.820 0.056 0.000 1.908 498 A HA -0.268 4.114 4.320 0.102 0.000 0.218 498 A C 2.390 179.979 177.584 0.008 0.000 1.181 498 A CA 2.662 54.744 52.037 0.075 0.000 0.627 498 A CB -0.896 18.189 19.000 0.142 0.000 0.818 498 A HN 0.105 8.294 8.150 0.066 0.000 0.445 499 R N -2.380 118.109 120.500 -0.019 0.000 2.096 499 R HA -0.373 3.966 4.340 -0.002 0.000 0.235 499 R C 2.891 179.216 176.300 0.040 0.000 1.127 499 R CA 3.675 59.775 56.100 -0.001 0.000 0.968 499 R CB -0.134 30.159 30.300 -0.012 0.000 0.861 499 R HN 0.165 8.339 8.270 -0.021 0.084 0.440 500 R N -0.693 119.825 120.500 0.030 0.000 2.066 500 R HA -0.317 4.048 4.340 0.042 0.000 0.232 500 R C 1.994 178.315 176.300 0.035 0.000 1.131 500 R CA 4.006 60.127 56.100 0.035 0.000 0.955 500 R CB -0.151 30.163 30.300 0.023 0.000 0.851 500 R HN 0.496 8.567 8.270 0.022 0.212 0.432 501 K N 0.578 120.990 120.400 0.020 0.000 2.026 501 K HA -0.272 4.043 4.320 -0.008 0.000 0.208 501 K C 2.357 178.944 176.600 -0.022 0.000 1.048 501 K CA 3.519 59.802 56.287 -0.007 0.000 0.929 501 K CB -0.101 32.387 32.500 -0.020 0.000 0.713 501 K HN 0.099 8.362 8.250 0.021 0.000 0.439 502 L N -1.567 119.657 121.223 0.002 0.000 2.046 502 L HA -0.345 3.863 4.340 -0.220 0.000 0.208 502 L C 2.196 179.175 176.870 0.182 0.000 1.077 502 L CA 2.874 57.712 54.840 -0.003 0.000 0.747 502 L CB -0.295 41.853 42.059 0.149 0.000 0.896 502 L HN 0.342 8.475 8.230 0.023 0.111 0.432 503 L N -0.412 120.937 121.223 0.210 0.000 2.017 503 L HA -0.379 4.188 4.340 0.378 0.000 0.208 503 L C 1.417 178.398 176.870 0.185 0.000 1.073 503 L CA 3.424 58.410 54.840 0.243 0.000 0.745 503 L CB -0.579 41.560 42.059 0.133 0.000 0.894 503 L HN 0.346 8.463 8.230 0.138 0.196 0.432 504 K N -0.822 119.637 120.400 0.099 0.000 2.026 504 K HA -0.448 3.920 4.320 0.079 0.000 0.208 504 K C 1.954 178.600 176.600 0.076 0.000 1.048 504 K CA 3.593 59.923 56.287 0.072 0.000 0.929 504 K CB -0.054 32.467 32.500 0.034 0.000 0.713 504 K HN 0.275 8.570 8.250 0.074 0.000 0.439 505 A N -0.665 122.163 122.820 0.013 0.000 1.883 505 A HA -0.263 4.076 4.320 0.032 0.000 0.217 505 A C 2.222 179.864 177.584 0.097 0.000 1.186 505 A CA 3.177 55.204 52.037 -0.018 0.000 0.624 505 A CB -0.875 17.983 19.000 -0.237 0.000 0.822 505 A HN 0.277 8.308 8.150 -0.021 0.107 0.444 506 F N -1.974 118.124 119.950 0.247 0.000 2.171 506 F HA -0.327 4.394 4.527 0.324 0.000 0.300 506 F C 2.350 178.242 175.800 0.154 0.000 1.090 506 F CA 2.747 60.894 58.000 0.244 0.000 1.293 506 F CB -0.654 38.462 39.000 0.193 0.000 1.013 506 F HN 0.565 8.775 8.300 0.037 0.112 0.486 507 G N 0.008 108.977 108.800 0.282 0.000 2.421 507 G HA2 -0.357 3.687 3.960 0.140 0.000 0.216 507 G HA3 -0.357 3.676 3.960 0.121 0.000 0.216 507 G C 1.332 176.318 174.900 0.143 0.000 1.171 507 G CA 2.262 47.460 45.100 0.162 0.000 0.775 507 G HN 0.531 8.776 8.290 0.267 0.205 0.543 508 I N 2.952 123.615 120.570 0.155 0.000 2.226 508 I HA -0.343 3.869 4.170 0.070 0.000 0.245 508 I C 2.017 178.302 176.117 0.279 0.000 1.100 508 I CA 1.589 62.987 61.300 0.163 0.000 1.374 508 I CB -1.149 36.967 38.000 0.193 0.000 1.057 508 I HN 0.286 8.588 8.210 0.154 0.000 0.413 509 V N 0.806 120.905 119.914 0.308 0.000 2.343 509 V HA -0.506 3.813 4.120 0.332 0.000 0.247 509 V C 2.454 178.751 176.094 0.339 0.000 1.051 509 V CA 5.084 67.581 62.300 0.327 0.000 1.036 509 V CB -0.720 31.284 31.823 0.301 0.000 0.654 509 V HN 0.286 8.476 8.190 0.287 0.173 0.451 510 I N 0.719 121.449 120.570 0.266 0.000 2.226 510 I HA -0.622 3.653 4.170 0.176 0.000 0.245 510 I C 1.678 177.865 176.117 0.116 0.000 1.100 510 I CA 4.602 65.998 61.300 0.160 0.000 1.374 510 I CB -0.512 37.525 38.000 0.062 0.000 1.057 510 I HN 0.585 8.847 8.210 0.271 0.111 0.413 511 D N 0.977 121.424 120.400 0.079 0.000 2.097 511 D HA -0.232 4.395 4.640 -0.020 0.000 0.195 511 D C 2.816 179.100 176.300 -0.026 0.000 0.989 511 D CA 3.559 57.545 54.000 -0.023 0.000 0.827 511 D CB -0.481 40.249 40.800 -0.115 0.000 0.966 511 D HN 0.080 8.428 8.370 0.100 0.082 0.456 512 Y N -0.448 119.902 120.300 0.084 0.000 2.181 512 Y HA -0.402 4.188 4.550 0.067 0.000 0.288 512 Y C 2.120 178.096 175.900 0.126 0.000 1.146 512 Y CA 3.621 61.772 58.100 0.086 0.000 1.164 512 Y CB -0.125 38.374 38.460 0.066 0.000 0.982 512 Y HN 0.251 8.531 8.280 0.177 0.106 0.515 513 K N -0.104 120.498 120.400 0.337 0.000 2.057 513 K HA -0.462 4.084 4.320 0.376 0.000 0.207 513 K C 2.315 179.012 176.600 0.162 0.000 1.049 513 K CA 3.402 59.870 56.287 0.301 0.000 0.931 513 K CB -0.191 32.491 32.500 0.303 0.000 0.714 513 K HN 0.291 8.567 8.250 0.348 0.182 0.440 514 E N -1.935 118.328 120.200 0.104 0.000 2.077 514 E HA -0.271 4.103 4.350 0.040 0.000 0.193 514 E C 2.005 178.640 176.600 0.058 0.000 0.989 514 E CA 2.533 58.964 56.400 0.052 0.000 0.800 514 E CB 0.017 29.729 29.700 0.019 0.000 0.746 514 E HN 0.039 8.281 8.360 0.108 0.183 0.452 515 R N -1.443 119.095 120.500 0.063 0.000 2.096 515 R HA -0.242 4.119 4.340 0.036 0.000 0.235 515 R C 0.664 177.027 176.300 0.105 0.000 1.127 515 R CA 1.926 58.064 56.100 0.063 0.000 0.968 515 R CB 0.618 30.946 30.300 0.047 0.000 0.861 515 R HN -0.098 8.035 8.270 0.060 0.172 0.440 516 D N -5.352 115.141 120.400 0.155 0.000 3.091 516 D HA -0.294 4.477 4.640 0.219 0.000 0.216 516 D C -0.843 175.565 176.300 0.180 0.000 1.129 516 D CA 1.200 55.305 54.000 0.175 0.000 0.913 516 D CB -1.759 39.114 40.800 0.121 0.000 1.101 516 D HN 0.231 8.503 8.370 0.181 0.207 0.426 517 L N -2.445 118.899 121.223 0.203 0.000 2.599 517 L HA -0.046 4.371 4.340 0.128 0.000 0.230 517 L C -0.068 176.878 176.870 0.126 0.000 1.141 517 L CA 0.295 55.237 54.840 0.170 0.000 0.877 517 L CB 0.637 42.835 42.059 0.232 0.000 1.009 517 L HN -0.729 7.617 8.230 0.244 0.031 0.447 518 I N -0.557 120.109 120.570 0.159 0.000 2.496 518 I HA -0.155 4.003 4.170 -0.021 0.000 0.285 518 I C -0.779 175.358 176.117 0.033 0.000 1.080 518 I CA -0.321 61.024 61.300 0.076 0.000 1.404 518 I CB 0.371 38.474 38.000 0.173 0.000 1.403 518 I HN -0.619 7.650 8.210 0.232 0.079 0.539 519 D N 6.665 127.024 120.400 -0.068 0.000 2.455 519 D HA -0.114 4.500 4.640 -0.042 0.000 0.241 519 D C 1.407 177.556 176.300 -0.252 0.000 1.138 519 D CA 0.286 54.225 54.000 -0.102 0.000 0.877 519 D CB 1.291 42.026 40.800 -0.108 0.000 1.187 519 D HN 0.209 8.525 8.370 -0.089 0.000 0.451 520 R N 5.049 125.439 120.500 -0.183 0.000 2.211 520 R HA -0.363 3.641 4.340 -0.559 0.000 0.240 520 R C 2.194 178.232 176.300 -0.437 0.000 1.144 520 R CA 2.900 58.812 56.100 -0.312 0.000 0.992 520 R CB -0.056 30.241 30.300 -0.004 0.000 0.869 520 R HN 0.547 8.778 8.270 -0.065 0.000 0.462 521 S N -0.194 115.343 115.700 -0.271 0.000 2.420 521 S HA -0.339 4.052 4.470 -0.131 0.000 0.237 521 S C 0.935 175.381 174.600 -0.257 0.000 1.023 521 S CA 2.732 60.815 58.200 -0.195 0.000 0.991 521 S CB -0.077 63.044 63.200 -0.131 0.000 0.792 521 S HN -0.000 8.543 8.310 -0.204 -0.356 0.488 522 A N -1.115 121.432 122.820 -0.454 0.000 1.933 522 A HA -0.193 4.044 4.320 -0.139 0.000 0.218 522 A C -0.368 177.126 177.584 -0.151 0.000 1.175 522 A CA 1.842 53.691 52.037 -0.314 0.000 0.628 522 A CB 0.527 19.348 19.000 -0.299 0.000 0.814 522 A HN -0.100 7.551 8.150 -0.570 0.156 0.444 523 Y N 0.000 120.382 120.300 0.137 0.000 0.000 523 Y HA 0.000 4.608 4.550 0.096 0.000 0.000 523 Y CA 0.000 58.157 58.100 0.094 0.000 0.000 523 Y CB 0.000 38.503 38.460 0.072 0.000 0.000 523 Y HN 0.000 7.375 8.280 -1.297 0.127 0.000