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 2ese_1_A DATA FIRST_RESID 443 DATA SEQUENCE MPKSLTDPKL 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 M HA 0.000 4.424 4.480 -0.094 0.000 0.227 443 M C 0.000 176.233 176.300 -0.112 0.000 1.140 443 M CA 0.000 55.244 55.300 -0.093 0.000 0.988 443 M CB 0.000 32.559 32.600 -0.069 0.000 1.302 444 P HA 0.296 4.724 4.420 -0.181 -0.116 0.274 444 P C -0.896 176.328 177.300 -0.126 0.000 1.256 444 P CA -0.186 62.813 63.100 -0.168 0.000 0.795 444 P CB 1.033 32.597 31.700 -0.227 0.000 1.038 445 K N -0.408 119.914 120.400 -0.130 0.000 2.529 445 K HA 0.154 4.424 4.320 -0.083 0.000 0.215 445 K C -0.237 176.297 176.600 -0.109 0.000 1.286 445 K CA 0.561 56.789 56.287 -0.099 0.000 0.997 445 K CB 0.733 33.185 32.500 -0.081 0.000 1.063 445 K HN 0.562 8.719 8.250 -0.156 0.000 0.590 446 S N -0.898 114.716 115.700 -0.144 0.000 4.640 446 S HA 0.117 4.488 4.470 -0.164 0.000 0.157 446 S C 0.899 175.381 174.600 -0.196 0.000 0.963 446 S CA 0.025 58.128 58.200 -0.161 0.000 1.235 446 S CB 1.485 64.607 63.200 -0.129 0.000 1.848 446 S HN -0.451 7.759 8.310 -0.165 0.000 0.751 447 L N -3.567 117.551 121.223 -0.175 0.000 5.036 447 L HA -0.372 3.894 4.340 -0.123 0.000 0.395 447 L C 0.018 176.889 176.870 0.001 0.000 0.792 447 L CA 2.177 56.971 54.840 -0.077 0.000 2.205 447 L CB -1.934 40.098 42.059 -0.046 0.000 1.065 447 L HN 0.292 8.410 8.230 -0.187 0.000 0.632 448 T N -4.017 110.418 114.554 -0.198 0.000 3.650 448 T HA -0.258 3.921 4.350 -0.285 0.000 0.254 448 T C -0.836 173.729 174.700 -0.224 0.000 1.130 448 T CA -0.353 61.566 62.100 -0.303 0.000 0.984 448 T CB -0.903 67.568 68.868 -0.662 0.000 1.039 448 T HN -0.156 7.800 8.240 -0.274 0.119 0.586 449 D N 1.403 121.696 120.400 -0.178 0.000 2.256 449 D HA 0.403 4.974 4.640 -0.115 0.000 0.240 449 D C -1.039 175.150 176.300 -0.184 0.000 1.062 449 D CA -3.598 50.321 54.000 -0.136 0.000 0.832 449 D CB 2.830 43.578 40.800 -0.087 0.000 1.135 449 D HN -0.586 7.583 8.370 -0.139 0.118 0.484 450 P HA -0.031 4.175 4.420 -0.357 0.000 0.225 450 P C 0.973 178.191 177.300 -0.137 0.000 1.156 450 P CA 1.654 64.635 63.100 -0.198 0.000 0.787 450 P CB 0.616 32.262 31.700 -0.090 0.000 0.802 451 K N -1.708 118.646 120.400 -0.078 0.000 2.062 451 K HA -0.141 4.163 4.320 -0.026 0.000 0.205 451 K C 2.395 178.981 176.600 -0.023 0.000 1.051 451 K CA 2.054 58.319 56.287 -0.037 0.000 0.941 451 K CB -0.800 31.687 32.500 -0.022 0.000 0.719 451 K HN -0.398 7.966 8.250 -0.073 -0.159 0.440 452 L N -0.199 121.015 121.223 -0.014 0.000 2.027 452 L HA -0.236 4.163 4.340 0.099 0.000 0.206 452 L C 2.865 179.755 176.870 0.033 0.000 1.074 452 L CA 2.538 57.424 54.840 0.076 0.000 0.745 452 L CB -0.472 41.669 42.059 0.136 0.000 0.898 452 L HN -0.306 8.199 8.230 -0.037 -0.297 0.433 453 L N -2.564 118.544 121.223 -0.191 0.000 2.042 453 L HA -0.504 3.519 4.340 -0.528 0.000 0.210 453 L C 1.842 178.533 176.870 -0.297 0.000 1.076 453 L CA 2.852 57.347 54.840 -0.576 0.000 0.749 453 L CB -0.433 40.836 42.059 -1.316 0.000 0.893 453 L HN 0.254 8.250 8.230 -0.211 0.107 0.432 454 K N -3.102 117.211 120.400 -0.145 0.000 2.211 454 K HA -0.274 4.122 4.320 0.127 0.000 0.203 454 K C 0.542 177.168 176.600 0.042 0.000 1.050 454 K CA 2.116 58.419 56.287 0.027 0.000 0.945 454 K CB 0.308 32.823 32.500 0.026 0.000 0.732 454 K HN -0.174 7.850 8.250 -0.187 0.114 0.451 455 N N -0.795 117.924 118.700 0.032 0.000 2.898 455 N HA 0.130 4.903 4.740 0.056 0.000 0.245 455 N C 0.317 175.888 175.510 0.101 0.000 1.185 455 N CA -2.273 50.812 53.050 0.058 0.000 0.879 455 N CB -0.409 38.106 38.487 0.047 0.000 1.157 455 N HN -0.561 7.721 8.380 0.009 0.104 0.503 456 I N 4.657 125.284 120.570 0.096 0.000 2.185 456 I HA -0.288 3.978 4.170 0.160 0.000 0.246 456 I C -0.456 175.798 176.117 0.227 0.000 1.088 456 I CA 3.197 64.582 61.300 0.143 0.000 1.347 456 I CB -3.197 34.849 38.000 0.075 0.000 1.041 456 I HN -0.028 8.223 8.210 0.068 0.000 0.415 457 P HA -0.261 4.271 4.420 0.188 0.000 0.216 457 P C 1.588 178.982 177.300 0.157 0.000 1.153 457 P CA 3.181 66.377 63.100 0.160 0.000 0.858 457 P CB -0.343 31.421 31.700 0.105 0.000 0.789 458 M N -3.212 116.469 119.600 0.134 0.000 2.388 458 M HA -0.149 4.357 4.480 0.043 0.000 0.265 458 M C 1.507 177.881 176.300 0.123 0.000 1.088 458 M CA 3.103 58.456 55.300 0.088 0.000 1.134 458 M CB 0.200 32.831 32.600 0.052 0.000 1.384 458 M HN -0.124 8.125 8.290 0.133 0.120 0.447 459 W N 0.644 121.943 121.300 -0.002 0.000 2.335 459 W HA -0.335 4.305 4.660 -0.033 0.000 0.311 459 W C 0.953 177.489 176.519 0.027 0.000 1.213 459 W CA 4.243 61.587 57.345 -0.003 0.000 1.274 459 W CB -0.035 29.430 29.460 0.009 0.000 1.148 459 W HN -0.476 7.910 8.180 0.344 0.000 0.498 460 L N -2.969 118.429 121.223 0.292 0.000 2.217 460 L HA -0.191 4.122 4.340 -0.045 0.000 0.211 460 L C 1.673 178.599 176.870 0.093 0.000 1.107 460 L CA 2.229 57.162 54.840 0.156 0.000 0.783 460 L CB -0.161 42.103 42.059 0.342 0.000 0.919 460 L HN -0.298 8.218 8.230 0.478 0.000 0.442 461 K N -0.080 120.382 120.400 0.105 0.000 2.044 461 K HA -0.311 4.112 4.320 0.172 0.000 0.210 461 K C 3.088 179.690 176.600 0.003 0.000 1.049 461 K CA 2.850 59.171 56.287 0.056 0.000 0.927 461 K CB -0.660 31.798 32.500 -0.070 0.000 0.713 461 K HN -0.089 8.147 8.250 0.112 0.082 0.443 462 S N -1.727 113.910 115.700 -0.105 0.000 2.584 462 S HA -0.225 4.172 4.470 -0.122 0.000 0.240 462 S C -0.057 174.415 174.600 -0.213 0.000 0.975 462 S CA 1.968 60.067 58.200 -0.169 0.000 0.949 462 S CB -0.215 62.843 63.200 -0.236 0.000 0.761 462 S HN -0.585 7.656 8.310 -0.114 0.000 0.536 463 L N -2.552 118.546 121.223 -0.209 0.000 2.858 463 L HA 0.196 4.389 4.340 -0.245 0.000 0.251 463 L C -0.514 176.259 176.870 -0.163 0.000 1.149 463 L CA -0.873 53.821 54.840 -0.243 0.000 0.955 463 L CB 0.647 42.471 42.059 -0.392 0.000 1.289 463 L HN -0.464 7.462 8.230 -0.148 0.216 0.542 464 R N -4.506 115.954 120.500 -0.067 0.000 3.946 464 R HA -0.348 3.958 4.340 -0.057 0.000 0.329 464 R C -0.248 175.805 176.300 -0.411 0.000 1.209 464 R CA 1.584 57.590 56.100 -0.158 0.000 0.909 464 R CB -3.075 27.147 30.300 -0.130 0.000 1.355 464 R HN -0.306 7.986 8.270 0.037 0.000 0.539 465 L N -3.164 117.870 121.223 -0.315 0.000 2.667 465 L HA 0.261 4.286 4.340 -0.524 0.000 0.232 465 L C 0.633 177.362 176.870 -0.235 0.000 1.138 465 L CA -0.594 54.039 54.840 -0.345 0.000 0.921 465 L CB -0.178 41.770 42.059 -0.185 0.000 1.180 465 L HN -0.531 7.535 8.230 -0.165 0.065 0.487 466 H N -1.513 117.536 119.070 -0.034 0.000 2.570 466 H HA -0.225 4.378 4.556 0.078 0.000 0.280 466 H C -0.158 175.202 175.328 0.053 0.000 1.038 466 H CA 1.320 57.386 56.048 0.030 0.000 1.186 466 H CB -0.620 29.148 29.762 0.011 0.000 1.339 466 H HN -0.317 7.640 8.280 -0.433 0.063 0.615 467 K N -2.007 118.334 120.400 -0.099 0.000 2.262 467 K HA -0.087 4.307 4.320 0.123 0.000 0.200 467 K C 1.301 178.078 176.600 0.296 0.000 1.049 467 K CA 0.870 57.204 56.287 0.078 0.000 0.979 467 K CB -0.497 31.991 32.500 -0.019 0.000 0.773 467 K HN -0.068 7.875 8.250 -0.311 0.121 0.474 468 Y N -1.436 118.868 120.300 0.007 0.000 2.470 468 Y HA 0.102 4.671 4.550 0.032 0.000 0.284 468 Y C 0.339 176.284 175.900 0.074 0.000 1.188 468 Y CA -2.888 55.234 58.100 0.037 0.000 1.269 468 Y CB -1.763 36.715 38.460 0.031 0.000 1.094 468 Y HN 0.120 8.387 8.280 0.161 0.110 0.518 469 S N 0.183 116.024 115.700 0.235 0.000 2.400 469 S HA -0.390 4.211 4.470 0.217 0.000 0.232 469 S C 1.452 176.136 174.600 0.140 0.000 1.025 469 S CA 3.182 61.497 58.200 0.193 0.000 0.993 469 S CB -0.289 63.020 63.200 0.180 0.000 0.808 469 S HN -0.390 7.873 8.310 0.222 0.181 0.478 470 D N 0.808 121.276 120.400 0.114 0.000 2.234 470 D HA -0.078 4.602 4.640 0.066 0.000 0.205 470 D C 0.071 176.402 176.300 0.052 0.000 0.962 470 D CA 1.953 55.997 54.000 0.072 0.000 0.855 470 D CB -0.217 40.617 40.800 0.057 0.000 0.951 470 D HN 0.121 8.549 8.370 0.127 0.018 0.500 471 A N -2.529 120.322 122.820 0.052 0.000 2.014 471 A HA -0.135 4.181 4.320 -0.008 0.000 0.218 471 A C 0.851 178.464 177.584 0.050 0.000 1.163 471 A CA 2.007 54.051 52.037 0.013 0.000 0.652 471 A CB 0.666 19.623 19.000 -0.071 0.000 0.808 471 A HN -0.485 7.564 8.150 0.087 0.153 0.449 472 L N -5.865 115.419 121.223 0.102 0.000 2.590 472 L HA 0.099 4.498 4.340 0.099 0.000 0.227 472 L C 0.197 177.110 176.870 0.072 0.000 1.099 472 L CA -0.272 54.638 54.840 0.117 0.000 0.872 472 L CB 0.306 42.492 42.059 0.211 0.000 1.088 472 L HN -0.200 7.996 8.230 0.129 0.112 0.479 473 S N -1.429 114.311 115.700 0.067 0.000 2.606 473 S HA -0.179 4.311 4.470 0.035 0.000 0.257 473 S C 1.227 175.836 174.600 0.015 0.000 1.327 473 S CA 0.776 59.001 58.200 0.040 0.000 0.984 473 S CB 0.714 63.944 63.200 0.049 0.000 0.941 473 S HN -0.526 7.732 8.310 0.081 0.100 0.576 474 G N -0.959 107.843 108.800 0.004 0.000 2.175 474 G HA2 -0.248 3.706 3.960 -0.009 0.000 0.265 474 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.265 474 G C -0.691 174.191 174.900 -0.030 0.000 0.979 474 G CA 0.851 45.945 45.100 -0.010 0.000 0.663 474 G HN 0.383 8.679 8.290 0.009 0.000 0.533 475 T N 2.160 116.688 114.554 -0.044 0.000 2.937 475 T HA 0.305 4.599 4.350 -0.092 0.000 0.297 475 T C -2.556 172.069 174.700 -0.125 0.000 0.991 475 T CA -2.645 59.402 62.100 -0.088 0.000 0.990 475 T CB 2.274 71.087 68.868 -0.091 0.000 0.991 475 T HN -0.571 7.579 8.240 -0.030 0.072 0.440 476 P HA 0.150 4.506 4.420 -0.107 0.000 0.274 476 P C 0.698 177.796 177.300 -0.335 0.000 1.246 476 P CA -0.880 62.098 63.100 -0.202 0.000 0.795 476 P CB 1.022 32.578 31.700 -0.241 0.000 1.006 477 W N 0.215 121.298 121.300 -0.361 0.000 2.353 477 W HA -0.382 3.904 4.660 -0.622 0.000 0.319 477 W C 0.901 177.076 176.519 -0.573 0.000 1.207 477 W CA 2.964 59.994 57.345 -0.525 0.000 1.291 477 W CB -1.556 27.586 29.460 -0.530 0.000 1.159 477 W HN 0.412 8.571 8.180 -0.035 0.000 0.478 478 I N -1.700 117.685 120.570 -1.976 0.000 2.354 478 I HA -0.531 2.325 4.170 -2.191 0.000 0.258 478 I C -0.022 175.307 176.117 -1.313 0.000 1.111 478 I CA 2.926 63.136 61.300 -1.817 0.000 1.390 478 I CB -0.139 36.998 38.000 -1.438 0.000 1.072 478 I HN 0.142 6.539 8.210 -3.021 0.000 0.441 479 E N -4.238 115.402 120.200 -0.934 0.000 2.332 479 E HA 0.068 3.950 4.350 -0.780 0.000 0.202 479 E C 2.505 178.736 176.600 -0.616 0.000 0.877 479 E CA 0.446 56.428 56.400 -0.696 0.000 0.979 479 E CB 1.285 30.782 29.700 -0.338 0.000 0.969 479 E HN -0.710 6.985 8.360 -0.799 0.185 0.495 480 L N 2.081 122.942 121.223 -0.604 0.000 1.963 480 L HA -0.382 3.687 4.340 -0.452 0.000 0.220 480 L C 2.091 178.257 176.870 -1.173 0.000 1.076 480 L CA 3.683 58.115 54.840 -0.680 0.000 0.772 480 L CB 0.008 41.693 42.059 -0.623 0.000 0.892 480 L HN 0.210 8.101 8.230 -0.566 0.000 0.435 481 I N -5.490 114.314 120.570 -1.277 0.000 2.229 481 I HA -0.518 2.574 4.170 -1.797 0.000 0.250 481 I C 0.426 176.262 176.117 -0.468 0.000 1.096 481 I CA 3.389 64.012 61.300 -1.128 0.000 1.358 481 I CB -0.419 37.251 38.000 -0.549 0.000 1.047 481 I HN -0.332 7.292 8.210 -0.976 0.000 0.422 482 Y N -3.769 116.325 120.300 -0.343 0.000 2.616 482 Y HA -0.076 4.427 4.550 -0.078 0.000 0.296 482 Y C 0.958 176.803 175.900 -0.092 0.000 1.154 482 Y CA -1.453 56.554 58.100 -0.156 0.000 1.325 482 Y CB -0.822 37.552 38.460 -0.144 0.000 1.007 482 Y HN -0.693 7.036 8.280 -0.682 0.142 0.542 483 L N -0.091 121.129 121.223 -0.005 0.000 2.503 483 L HA -0.262 4.125 4.340 0.077 0.000 0.287 483 L C 0.069 177.057 176.870 0.195 0.000 1.252 483 L CA 0.966 55.867 54.840 0.102 0.000 0.835 483 L CB -0.608 41.548 42.059 0.163 0.000 1.099 483 L HN -0.243 7.657 8.230 -0.255 0.177 0.516 484 D N 0.777 121.268 120.400 0.151 0.000 2.392 484 D HA 0.212 4.942 4.640 0.150 0.000 0.246 484 D C 0.037 176.414 176.300 0.128 0.000 1.013 484 D CA -0.830 53.249 54.000 0.133 0.000 0.993 484 D CB 3.144 43.994 40.800 0.084 0.000 1.219 484 D HN -0.559 7.884 8.370 0.120 0.000 0.538 485 D N 1.038 121.498 120.400 0.101 0.000 2.123 485 D HA -0.338 4.354 4.640 0.086 0.000 0.196 485 D C 1.899 178.238 176.300 0.065 0.000 0.992 485 D CA 4.346 58.393 54.000 0.079 0.000 0.833 485 D CB 0.377 41.212 40.800 0.059 0.000 0.954 485 D HN 0.262 8.688 8.370 0.093 0.000 0.455 486 E N -1.603 118.630 120.200 0.055 0.000 2.072 486 E HA -0.196 4.175 4.350 0.035 0.000 0.191 486 E C 2.028 178.655 176.600 0.044 0.000 0.985 486 E CA 3.186 59.611 56.400 0.042 0.000 0.801 486 E CB -0.291 29.428 29.700 0.033 0.000 0.750 486 E HN 0.337 8.724 8.360 0.056 0.007 0.452 487 T N 1.690 116.278 114.554 0.058 0.000 2.720 487 T HA -0.372 4.002 4.350 0.040 0.000 0.268 487 T C 1.857 176.598 174.700 0.068 0.000 1.037 487 T CA 3.929 66.064 62.100 0.058 0.000 1.144 487 T CB -0.317 68.593 68.868 0.070 0.000 0.864 487 T HN -0.276 7.919 8.240 0.067 0.085 0.444 488 L N 0.117 121.398 121.223 0.096 0.000 2.012 488 L HA -0.328 4.082 4.340 0.117 0.000 0.210 488 L C 1.744 178.643 176.870 0.049 0.000 1.073 488 L CA 3.096 57.996 54.840 0.100 0.000 0.748 488 L CB -1.072 41.060 42.059 0.122 0.000 0.891 488 L HN 0.261 8.557 8.230 0.109 0.000 0.431 489 E N -1.616 118.606 120.200 0.035 0.000 2.204 489 E HA -0.371 3.977 4.350 -0.003 0.000 0.195 489 E C 2.403 178.999 176.600 -0.006 0.000 0.990 489 E CA 2.761 59.167 56.400 0.009 0.000 0.821 489 E CB -0.578 29.132 29.700 0.016 0.000 0.750 489 E HN -0.366 8.021 8.360 0.045 0.000 0.477 490 K N -1.907 118.496 120.400 0.005 0.000 2.366 490 K HA -0.123 4.191 4.320 -0.010 0.000 0.198 490 K C 1.595 178.189 176.600 -0.009 0.000 1.044 490 K CA 0.822 57.108 56.287 -0.003 0.000 0.973 490 K CB -0.396 32.108 32.500 0.006 0.000 0.767 490 K HN -0.452 7.721 8.250 0.019 0.088 0.475 491 K N -3.479 116.920 120.400 -0.002 0.000 2.155 491 K HA -0.092 4.225 4.320 -0.005 0.000 0.203 491 K C 0.127 176.693 176.600 -0.055 0.000 1.052 491 K CA 1.201 57.484 56.287 -0.007 0.000 0.948 491 K CB 0.897 33.417 32.500 0.033 0.000 0.728 491 K HN -0.162 7.942 8.250 0.013 0.154 0.448 492 G N -4.194 104.549 108.800 -0.096 0.000 2.173 492 G HA2 -0.219 3.637 3.960 -0.174 0.000 0.142 492 G HA3 -0.219 3.601 3.960 -0.234 0.000 0.142 492 G C -0.195 174.473 174.900 -0.387 0.000 1.019 492 G CA -0.351 44.623 45.100 -0.210 0.000 0.699 492 G HN -0.483 7.645 8.290 -0.064 0.124 0.495 493 V N 2.913 122.711 119.914 -0.194 0.000 2.306 493 V HA 0.208 4.158 4.120 -0.284 0.000 0.286 493 V C -0.715 175.395 176.094 0.026 0.000 1.404 493 V CA -1.693 60.562 62.300 -0.075 0.000 1.467 493 V CB -2.341 29.556 31.823 0.122 0.000 1.459 493 V HN 0.321 8.369 8.190 -0.084 0.092 0.518 494 L N 1.359 122.561 121.223 -0.034 0.000 2.217 494 L HA -0.168 4.178 4.340 0.009 0.000 0.211 494 L C 0.936 177.848 176.870 0.069 0.000 1.107 494 L CA -0.376 54.473 54.840 0.014 0.000 0.783 494 L CB -1.268 40.783 42.059 -0.014 0.000 0.919 494 L HN -0.638 7.432 8.230 -0.181 0.050 0.442 495 A N -0.653 122.252 122.820 0.140 0.000 2.511 495 A HA -0.122 4.243 4.320 0.074 0.000 0.242 495 A C 0.352 177.981 177.584 0.074 0.000 1.069 495 A CA -0.041 52.061 52.037 0.109 0.000 0.763 495 A CB 0.759 19.840 19.000 0.135 0.000 1.001 495 A HN -0.611 7.682 8.150 0.239 0.000 0.498 496 L N 4.194 125.442 121.223 0.041 0.000 2.046 496 L HA -0.265 4.093 4.340 0.029 0.000 0.208 496 L C 1.534 178.412 176.870 0.012 0.000 1.077 496 L CA 3.368 58.223 54.840 0.025 0.000 0.747 496 L CB -0.274 41.794 42.059 0.015 0.000 0.896 496 L HN 0.434 8.684 8.230 0.034 0.000 0.432 497 G N -4.238 104.562 108.800 -0.000 0.000 2.453 497 G HA2 -0.337 3.608 3.960 -0.025 0.000 0.215 497 G HA3 -0.337 3.601 3.960 -0.036 0.000 0.215 497 G C 0.763 175.640 174.900 -0.039 0.000 1.201 497 G CA 2.157 47.241 45.100 -0.025 0.000 0.784 497 G HN 0.134 8.426 8.290 0.004 0.000 0.545 498 A N 2.788 125.585 122.820 -0.038 0.000 1.883 498 A HA -0.520 3.732 4.320 -0.114 0.000 0.222 498 A C 1.666 179.243 177.584 -0.011 0.000 1.339 498 A CA 3.030 55.044 52.037 -0.038 0.000 0.692 498 A CB -0.478 18.566 19.000 0.074 0.000 0.845 498 A HN -0.064 8.072 8.150 -0.024 0.000 0.467 499 R N -2.127 118.396 120.500 0.038 0.000 2.083 499 R HA -0.404 3.952 4.340 0.027 0.000 0.237 499 R C 2.054 178.336 176.300 -0.030 0.000 1.137 499 R CA 2.981 59.095 56.100 0.023 0.000 0.951 499 R CB -0.597 29.735 30.300 0.054 0.000 0.851 499 R HN -0.453 7.860 8.270 0.072 0.000 0.434 500 R N -0.257 120.229 120.500 -0.023 0.000 2.105 500 R HA -0.361 3.969 4.340 -0.016 0.000 0.239 500 R C 2.084 178.341 176.300 -0.071 0.000 1.135 500 R CA 3.589 59.670 56.100 -0.032 0.000 0.967 500 R CB -0.352 29.937 30.300 -0.018 0.000 0.861 500 R HN -0.174 8.090 8.270 -0.009 0.000 0.442 501 K N -0.608 119.735 120.400 -0.095 0.000 2.228 501 K HA -0.152 4.105 4.320 -0.106 0.000 0.202 501 K C 2.388 178.859 176.600 -0.215 0.000 1.051 501 K CA 2.250 58.459 56.287 -0.130 0.000 0.960 501 K CB -0.309 32.116 32.500 -0.125 0.000 0.743 501 K HN -0.451 7.641 8.250 -0.080 0.110 0.458 502 L N 0.232 121.274 121.223 -0.303 0.000 2.017 502 L HA -0.285 3.659 4.340 -0.660 0.000 0.208 502 L C 2.093 178.409 176.870 -0.924 0.000 1.073 502 L CA 3.036 57.433 54.840 -0.738 0.000 0.745 502 L CB -1.144 40.480 42.059 -0.725 0.000 0.894 502 L HN -0.251 7.748 8.230 -0.209 0.105 0.432 503 L N -2.343 118.653 121.223 -0.377 0.000 2.079 503 L HA -0.499 3.933 4.340 0.154 0.000 0.210 503 L C 2.766 179.663 176.870 0.044 0.000 1.081 503 L CA 3.237 58.054 54.840 -0.039 0.000 0.752 503 L CB -0.998 41.087 42.059 0.042 0.000 0.896 503 L HN -0.194 7.889 8.230 -0.246 0.000 0.433 504 K N -1.230 119.156 120.400 -0.024 0.000 1.973 504 K HA -0.398 3.958 4.320 0.059 0.000 0.212 504 K C 2.189 178.833 176.600 0.072 0.000 1.047 504 K CA 3.295 59.595 56.287 0.021 0.000 0.937 504 K CB -0.351 32.136 32.500 -0.022 0.000 0.721 504 K HN -0.495 7.706 8.250 -0.081 0.000 0.440 505 A N -0.497 122.334 122.820 0.019 0.000 1.903 505 A HA -0.278 4.083 4.320 0.069 0.000 0.219 505 A C 2.396 180.271 177.584 0.485 0.000 1.191 505 A CA 3.042 55.170 52.037 0.152 0.000 0.638 505 A CB -0.727 18.290 19.000 0.029 0.000 0.823 505 A HN -0.229 7.865 8.150 -0.093 0.000 0.451 506 F N -2.561 117.584 119.950 0.326 0.000 2.095 506 F HA -0.343 4.327 4.527 0.238 0.000 0.298 506 F C 2.657 178.574 175.800 0.196 0.000 1.104 506 F CA 0.823 58.966 58.000 0.239 0.000 1.232 506 F CB -1.213 37.892 39.000 0.175 0.000 0.987 506 F HN 0.516 8.970 8.300 0.258 0.000 0.475 507 G N -1.646 107.373 108.800 0.364 0.000 2.448 507 G HA2 -0.326 3.790 3.960 0.259 0.000 0.219 507 G HA3 -0.326 3.759 3.960 0.207 0.000 0.219 507 G C 1.290 176.331 174.900 0.236 0.000 1.127 507 G CA 1.884 47.138 45.100 0.257 0.000 0.766 507 G HN -0.241 8.143 8.290 0.325 0.101 0.552 508 I N 2.342 123.049 120.570 0.229 0.000 2.130 508 I HA -0.446 3.850 4.170 0.210 0.000 0.232 508 I C 1.604 177.860 176.117 0.232 0.000 1.064 508 I CA 3.871 65.291 61.300 0.200 0.000 1.338 508 I CB -0.040 38.030 38.000 0.116 0.000 1.084 508 I HN -0.640 7.687 8.210 0.243 0.029 0.404 509 V N -0.915 119.133 119.914 0.224 0.000 2.233 509 V HA -0.578 3.595 4.120 0.088 0.000 0.252 509 V C 1.992 178.265 176.094 0.298 0.000 1.063 509 V CA 3.646 66.072 62.300 0.211 0.000 1.032 509 V CB -1.323 30.658 31.823 0.262 0.000 0.645 509 V HN -0.620 7.744 8.190 0.291 0.000 0.446 510 I N -0.828 119.923 120.570 0.301 0.000 2.182 510 I HA -0.635 3.724 4.170 0.314 0.000 0.248 510 I C 1.169 177.456 176.117 0.282 0.000 1.073 510 I CA 4.505 65.985 61.300 0.299 0.000 1.335 510 I CB -0.964 37.207 38.000 0.285 0.000 1.031 510 I HN -0.031 8.356 8.210 0.294 0.000 0.420 511 D N -0.052 120.515 120.400 0.279 0.000 2.087 511 D HA -0.348 4.404 4.640 0.187 0.000 0.192 511 D C 2.480 178.933 176.300 0.254 0.000 0.993 511 D CA 3.755 57.903 54.000 0.247 0.000 0.828 511 D CB -0.052 40.900 40.800 0.253 0.000 0.968 511 D HN -0.551 7.857 8.370 0.286 0.134 0.448 512 Y N -1.179 119.191 120.300 0.116 0.000 2.315 512 Y HA -0.354 4.248 4.550 0.087 0.000 0.288 512 Y C 2.291 178.273 175.900 0.136 0.000 1.154 512 Y CA 2.719 60.880 58.100 0.101 0.000 1.229 512 Y CB -0.338 38.164 38.460 0.069 0.000 0.980 512 Y HN -0.432 8.217 8.280 0.614 0.000 0.540 513 K N 0.551 121.152 120.400 0.335 0.000 2.025 513 K HA -0.336 4.206 4.320 0.369 0.000 0.207 513 K C 2.027 178.772 176.600 0.242 0.000 1.049 513 K CA 2.904 59.388 56.287 0.329 0.000 0.933 513 K CB -0.126 32.599 32.500 0.376 0.000 0.714 513 K HN -0.026 8.303 8.250 0.354 0.134 0.438 514 E N -2.992 117.326 120.200 0.197 0.000 2.418 514 E HA -0.190 4.237 4.350 0.129 0.000 0.197 514 E C 1.881 178.533 176.600 0.085 0.000 1.026 514 E CA 1.810 58.289 56.400 0.132 0.000 0.862 514 E CB -0.247 29.523 29.700 0.118 0.000 0.799 514 E HN -0.065 8.243 8.360 0.218 0.183 0.518 515 R N -3.106 117.435 120.500 0.068 0.000 2.282 515 R HA 0.082 4.424 4.340 0.003 0.000 0.195 515 R C -0.208 176.109 176.300 0.030 0.000 0.909 515 R CA -0.343 55.759 56.100 0.004 0.000 1.039 515 R CB 1.049 31.283 30.300 -0.110 0.000 1.015 515 R HN -0.583 7.575 8.270 0.101 0.173 0.513 516 D N -3.321 117.138 120.400 0.099 0.000 3.099 516 D HA -0.372 4.395 4.640 0.213 0.000 0.213 516 D C -0.229 176.142 176.300 0.119 0.000 1.121 516 D CA 1.585 55.667 54.000 0.135 0.000 0.951 516 D CB -1.105 39.754 40.800 0.099 0.000 1.102 516 D HN 0.159 8.415 8.370 0.139 0.197 0.423 517 L N -2.405 118.872 121.223 0.090 0.000 2.478 517 L HA -0.113 4.263 4.340 0.061 0.000 0.223 517 L C 0.510 177.490 176.870 0.184 0.000 1.140 517 L CA 0.418 55.312 54.840 0.091 0.000 0.842 517 L CB -0.013 42.019 42.059 -0.045 0.000 0.953 517 L HN -0.532 7.708 8.230 0.067 0.030 0.452 518 I N -2.386 118.313 120.570 0.215 0.000 2.720 518 I HA -0.156 4.089 4.170 0.125 0.000 0.287 518 I C -1.041 175.188 176.117 0.186 0.000 1.090 518 I CA -0.266 61.133 61.300 0.164 0.000 1.384 518 I CB 0.866 38.919 38.000 0.089 0.000 1.420 518 I HN -0.889 7.390 8.210 0.232 0.069 0.575 519 D N 3.130 123.603 120.400 0.122 0.000 2.341 519 D HA -0.032 4.690 4.640 0.136 0.000 0.245 519 D C 1.244 177.702 176.300 0.265 0.000 1.106 519 D CA 0.356 54.441 54.000 0.142 0.000 0.905 519 D CB 1.975 42.818 40.800 0.072 0.000 1.202 519 D HN 0.440 8.835 8.370 0.043 0.000 0.426 520 R N 3.196 123.839 120.500 0.238 0.000 2.241 520 R HA -0.166 4.429 4.340 0.425 0.000 0.224 520 R C 1.266 177.743 176.300 0.296 0.000 1.101 520 R CA 1.143 57.407 56.100 0.274 0.000 0.995 520 R CB -0.880 29.472 30.300 0.086 0.000 0.870 520 R HN 0.542 8.904 8.270 0.154 0.000 0.463 521 S N -0.412 115.403 115.700 0.192 0.000 2.489 521 S HA -0.139 4.413 4.470 0.136 0.000 0.228 521 S C 0.236 174.914 174.600 0.129 0.000 0.995 521 S CA 2.837 61.119 58.200 0.137 0.000 0.934 521 S CB 0.013 63.256 63.200 0.071 0.000 0.771 521 S HN 0.070 8.776 8.310 0.150 -0.306 0.522 522 A N 0.444 123.328 122.820 0.108 0.000 1.969 522 A HA -0.090 4.352 4.320 -0.125 -0.196 0.218 522 A C 0.631 178.355 177.584 0.233 0.000 1.169 522 A CA 1.580 53.585 52.037 -0.055 0.000 0.635 522 A CB 0.092 18.839 19.000 -0.422 0.000 0.810 522 A HN -0.356 7.742 8.150 0.159 0.147 0.445 523 Y N 0.000 120.491 120.300 0.319 0.000 0.000 523 Y HA 0.000 4.807 4.550 0.428 0.000 0.000 523 Y CA 0.000 58.279 58.100 0.298 0.000 0.000 523 Y CB 0.000 38.569 38.460 0.182 0.000 0.000 523 Y HN 0.000 8.622 8.280 0.603 0.020 0.000