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 1hn6_1_A DATA FIRST_RESID 436 DATA SEQUENCE EVENNFPcSL YKDEIMKEIE RESKRIKLND NDDEGNKKII APRIFISDDK DATA SEQUENCE DSLKcPcDPE MVSNSTcRFF VcKcVERRAE VTSNNEVVVK EEYKDEYADI DATA SEQUENCE PEHKPTYDKM 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 436 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 436 E C 0.000 176.601 176.600 0.002 0.000 1.382 436 E CA 0.000 56.401 56.400 0.002 0.000 0.976 436 E CB 0.000 29.706 29.700 0.011 0.000 0.812 437 V N 2.302 122.212 119.914 -0.007 0.000 2.760 437 V HA 0.288 4.413 4.120 0.008 0.000 0.309 437 V C -0.912 175.188 176.094 0.009 0.000 1.077 437 V CA -0.395 61.896 62.300 -0.015 0.000 0.910 437 V CB 1.418 33.190 31.823 -0.084 0.000 1.008 437 V HN 0.247 8.432 8.190 -0.009 0.000 0.424 438 E N 4.518 124.753 120.200 0.058 0.000 2.354 438 E HA -0.047 4.339 4.350 0.060 0.000 0.269 438 E C -0.183 176.459 176.600 0.070 0.000 1.036 438 E CA 0.126 56.575 56.400 0.082 0.000 0.876 438 E CB 1.073 30.854 29.700 0.135 0.000 1.009 438 E HN 0.025 8.438 8.360 0.089 0.000 0.416 439 N N 4.583 123.317 118.700 0.056 0.000 2.142 439 N HA -0.201 4.548 4.740 0.014 0.000 0.186 439 N C -0.204 175.352 175.510 0.077 0.000 1.023 439 N CA 1.293 54.369 53.050 0.042 0.000 0.852 439 N CB 0.346 38.854 38.487 0.034 0.000 0.998 439 N HN 0.315 8.728 8.380 0.055 0.000 0.424 440 N N -0.502 118.257 118.700 0.099 0.000 2.439 440 N HA -0.010 4.791 4.740 0.102 0.000 0.243 440 N C -1.337 174.264 175.510 0.153 0.000 1.088 440 N CA 0.349 53.464 53.050 0.109 0.000 0.940 440 N CB 0.143 38.682 38.487 0.085 0.000 1.180 440 N HN -0.579 8.192 8.380 0.092 -0.336 0.505 441 F N 7.900 127.821 119.950 -0.049 0.000 2.361 441 F HA 0.315 4.772 4.527 -0.116 0.000 0.364 441 F C -1.963 173.788 175.800 -0.082 0.000 1.120 441 F CA -3.685 54.257 58.000 -0.097 0.000 1.102 441 F CB 1.529 40.450 39.000 -0.132 0.000 1.183 441 F HN -0.263 8.173 8.300 0.228 0.000 0.476 442 P HA 0.102 4.661 4.420 -0.171 -0.242 0.264 442 P C -0.127 177.032 177.300 -0.235 0.000 1.229 442 P CA -0.382 62.518 63.100 -0.333 0.000 0.780 442 P CB -0.031 31.336 31.700 -0.554 0.000 0.808 443 c N 5.388 123.987 118.600 -0.003 0.000 2.442 443 c HA -0.277 4.367 4.570 0.123 0.000 0.279 443 c C 2.132 176.250 174.090 0.048 0.000 1.237 443 c CA 3.390 59.782 56.329 0.105 0.000 1.722 443 c CB -0.926 41.733 42.510 0.247 0.000 2.056 443 c HN 0.577 8.855 8.230 0.080 0.000 0.469 444 S N -0.064 115.613 115.700 -0.039 0.000 2.383 444 S HA -0.299 4.137 4.470 -0.057 0.000 0.227 444 S C 1.815 176.337 174.600 -0.131 0.000 1.026 444 S CA 3.291 61.419 58.200 -0.119 0.000 0.981 444 S CB -0.316 62.715 63.200 -0.281 0.000 0.818 444 S HN -0.490 7.793 8.310 -0.044 0.000 0.472 445 L N -0.480 120.633 121.223 -0.183 0.000 2.191 445 L HA -0.214 4.022 4.340 -0.173 0.000 0.212 445 L C 1.207 178.004 176.870 -0.121 0.000 1.103 445 L CA 2.420 57.140 54.840 -0.200 0.000 0.769 445 L CB 0.021 41.869 42.059 -0.351 0.000 0.908 445 L HN -0.783 7.317 8.230 -0.217 0.000 0.438 446 Y N -3.416 116.733 120.300 -0.252 0.000 2.510 446 Y HA -0.117 4.320 4.550 -0.188 0.000 0.273 446 Y C 0.639 176.488 175.900 -0.085 0.000 1.119 446 Y CA 1.126 59.110 58.100 -0.193 0.000 1.286 446 Y CB 0.759 39.068 38.460 -0.252 0.000 1.061 446 Y HN -0.751 7.370 8.280 -0.042 0.134 0.542 447 K N -0.692 119.679 120.400 -0.049 0.000 2.044 447 K HA -0.135 4.136 4.320 -0.082 0.000 0.204 447 K C -0.150 176.383 176.600 -0.112 0.000 1.049 447 K CA 1.474 57.718 56.287 -0.071 0.000 0.945 447 K CB 1.081 33.572 32.500 -0.014 0.000 0.724 447 K HN -0.517 7.559 8.250 -0.015 0.165 0.440 448 D N -3.713 116.625 120.400 -0.103 0.000 2.779 448 D HA 0.200 4.776 4.640 -0.106 0.000 0.331 448 D C -2.153 174.095 176.300 -0.087 0.000 1.331 448 D CA -0.753 53.190 54.000 -0.094 0.000 0.866 448 D CB 2.462 43.220 40.800 -0.070 0.000 1.409 448 D HN -0.370 7.941 8.370 -0.098 0.000 0.486 449 E N -1.000 119.158 120.200 -0.070 0.000 2.425 449 E HA -0.134 4.180 4.350 -0.060 0.000 0.258 449 E C -1.194 175.368 176.600 -0.064 0.000 1.151 449 E CA 0.786 57.150 56.400 -0.060 0.000 0.958 449 E CB 0.745 30.418 29.700 -0.045 0.000 0.968 449 E HN -0.064 8.257 8.360 -0.065 0.000 0.451 450 I N 1.835 122.371 120.570 -0.056 0.000 2.392 450 I HA 0.065 4.189 4.170 -0.077 0.000 0.295 450 I C 0.403 176.494 176.117 -0.044 0.000 0.985 450 I CA -1.439 59.824 61.300 -0.061 0.000 1.221 450 I CB 1.342 39.306 38.000 -0.060 0.000 1.366 450 I HN 0.206 8.388 8.210 -0.046 0.000 0.467 451 M N 8.248 127.819 119.600 -0.047 0.000 2.706 451 M HA -0.222 4.240 4.480 -0.030 0.000 0.251 451 M C 0.035 176.320 176.300 -0.025 0.000 1.070 451 M CA 1.776 57.055 55.300 -0.034 0.000 1.073 451 M CB -0.222 32.356 32.600 -0.037 0.000 1.449 451 M HN 0.381 8.634 8.290 -0.061 0.000 0.531 452 K N -2.030 118.356 120.400 -0.024 0.000 2.515 452 K HA -0.152 4.161 4.320 -0.011 0.000 0.196 452 K C -0.599 175.996 176.600 -0.008 0.000 1.038 452 K CA -0.540 55.740 56.287 -0.013 0.000 0.967 452 K CB -0.887 31.609 32.500 -0.006 0.000 0.780 452 K HN -0.143 7.982 8.250 -0.031 0.107 0.483 453 E N -5.395 114.798 120.200 -0.011 0.000 2.199 453 E HA -0.434 3.909 4.350 -0.010 0.000 0.208 453 E C -1.369 175.228 176.600 -0.005 0.000 1.310 453 E CA 0.664 57.059 56.400 -0.009 0.000 0.709 453 E CB -2.720 26.975 29.700 -0.008 0.000 1.127 453 E HN -0.612 7.667 8.360 -0.016 0.071 0.354 454 I N -1.380 119.189 120.570 -0.003 0.000 2.530 454 I HA 0.127 4.295 4.170 -0.002 0.000 0.297 454 I C -0.546 175.571 176.117 0.001 0.000 1.011 454 I CA -2.228 59.072 61.300 -0.000 0.000 1.107 454 I CB 1.972 39.974 38.000 0.004 0.000 1.285 454 I HN -0.264 7.945 8.210 -0.003 0.000 0.436 455 E N 7.137 127.337 120.200 -0.001 0.000 2.099 455 E HA -0.101 4.249 4.350 -0.000 0.000 0.191 455 E C 0.463 177.063 176.600 -0.000 0.000 0.962 455 E CA 1.740 58.140 56.400 -0.001 0.000 0.826 455 E CB 0.588 30.286 29.700 -0.003 0.000 0.788 455 E HN 0.318 8.677 8.360 -0.003 0.000 0.461 456 R N -1.879 118.619 120.500 -0.004 0.000 1.583 456 R HA 0.019 4.355 4.340 -0.006 0.000 0.123 456 R C 0.808 177.102 176.300 -0.010 0.000 1.213 456 R CA 0.080 56.175 56.100 -0.009 0.000 1.768 456 R CB 0.285 30.576 30.300 -0.015 0.000 0.787 456 R HN -0.034 8.232 8.270 -0.006 0.000 0.619 457 E N -1.580 118.604 120.200 -0.027 0.000 4.337 457 E HA 0.027 4.350 4.350 -0.045 0.000 0.516 457 E C 0.615 177.201 176.600 -0.022 0.000 0.822 457 E CA 0.545 56.916 56.400 -0.049 0.000 3.237 457 E CB 0.933 30.577 29.700 -0.093 0.000 2.124 457 E HN -0.097 8.245 8.360 -0.030 0.000 0.580 458 S N -1.605 114.065 115.700 -0.049 0.000 2.539 458 S HA 0.181 4.682 4.470 0.052 0.000 0.221 458 S C 0.226 174.824 174.600 -0.005 0.000 0.987 458 S CA 0.144 58.352 58.200 0.013 0.000 0.929 458 S CB 0.586 63.826 63.200 0.066 0.000 0.832 458 S HN -0.059 8.182 8.310 -0.115 0.000 0.492 459 K N 1.755 122.139 120.400 -0.026 0.000 3.237 459 K HA -0.059 4.253 4.320 -0.013 0.000 0.182 459 K C -0.839 175.755 176.600 -0.009 0.000 1.145 459 K CA -0.056 56.220 56.287 -0.018 0.000 1.470 459 K CB 1.198 33.682 32.500 -0.027 0.000 2.031 459 K HN -0.607 7.565 8.250 -0.041 0.053 0.521 460 R N -6.092 114.402 120.500 -0.010 0.000 2.832 460 R HA 0.002 4.339 4.340 -0.006 0.000 0.283 460 R C -2.192 174.103 176.300 -0.007 0.000 0.998 460 R CA -0.891 55.205 56.100 -0.007 0.000 0.843 460 R CB 1.832 32.130 30.300 -0.003 0.000 1.332 460 R HN 0.065 8.327 8.270 -0.014 0.000 0.490 461 I N 1.341 121.908 120.570 -0.006 0.000 2.618 461 I HA -0.070 4.241 4.170 -0.007 -0.145 0.284 461 I C -0.144 175.970 176.117 -0.005 0.000 1.146 461 I CA -0.400 60.897 61.300 -0.006 0.000 1.425 461 I CB 0.340 38.337 38.000 -0.005 0.000 1.383 461 I HN 0.332 8.539 8.210 -0.005 0.000 0.562 462 K N 8.124 128.520 120.400 -0.005 0.000 2.469 462 K HA -0.155 4.163 4.320 -0.004 0.000 0.274 462 K C 0.748 177.346 176.600 -0.002 0.000 0.983 462 K CA 0.412 56.697 56.287 -0.004 0.000 0.974 462 K CB 0.706 33.203 32.500 -0.005 0.000 0.913 462 K HN 0.371 8.617 8.250 -0.006 0.000 0.493 463 L N 5.935 127.157 121.223 -0.001 0.000 2.511 463 L HA -0.006 4.334 4.340 -0.000 0.000 0.239 463 L C -0.531 176.339 176.870 -0.001 0.000 1.400 463 L CA 0.836 55.676 54.840 -0.000 0.000 1.226 463 L CB -1.638 40.422 42.059 0.001 0.000 1.475 463 L HN 0.454 8.684 8.230 -0.001 0.000 0.428 464 N N 1.821 120.521 118.700 -0.001 0.000 2.336 464 N HA -0.039 4.700 4.740 -0.001 0.000 0.177 464 N C 1.035 176.545 175.510 -0.001 0.000 1.018 464 N CA 1.440 54.489 53.050 -0.001 0.000 0.878 464 N CB 0.820 39.305 38.487 -0.002 0.000 0.997 464 N HN 0.283 8.591 8.380 -0.002 0.071 0.433 465 D N -2.400 118.000 120.400 -0.001 0.000 3.322 465 D HA -0.374 4.266 4.640 -0.001 0.000 0.190 465 D C -0.597 175.703 176.300 -0.001 0.000 1.485 465 D CA 2.208 56.208 54.000 -0.001 0.000 2.184 465 D CB -0.647 40.153 40.800 -0.000 0.000 1.315 465 D HN 0.479 8.848 8.370 -0.001 0.000 0.435 466 N N 1.035 119.734 118.700 -0.001 0.000 2.392 466 N HA 0.099 4.838 4.740 -0.001 0.000 0.283 466 N C -1.158 174.351 175.510 -0.001 0.000 1.003 466 N CA -0.218 52.831 53.050 -0.001 0.000 0.892 466 N CB 1.145 39.631 38.487 -0.001 0.000 1.193 466 N HN -0.074 8.191 8.380 -0.001 0.115 0.487 467 D N 4.128 124.527 120.400 -0.002 0.000 1.756 467 D HA -0.070 4.569 4.640 -0.002 0.000 0.648 467 D C -0.588 175.711 176.300 -0.002 0.000 0.769 467 D CA 0.654 54.653 54.000 -0.002 0.000 1.133 467 D CB 0.909 41.707 40.800 -0.003 0.000 1.444 467 D HN 0.291 8.660 8.370 -0.002 0.000 0.482 468 D N -1.176 119.223 120.400 -0.002 0.000 2.702 468 D HA -0.387 4.252 4.640 -0.002 0.000 0.233 468 D C -0.829 175.469 176.300 -0.002 0.000 1.164 468 D CA 1.166 55.165 54.000 -0.002 0.000 0.638 468 D CB -1.785 39.014 40.800 -0.001 0.000 1.041 468 D HN 0.218 8.587 8.370 -0.002 0.000 0.422 469 E N 0.869 121.068 120.200 -0.002 0.000 2.110 469 E HA -0.200 4.149 4.350 -0.003 0.000 0.300 469 E C 0.080 176.679 176.600 -0.003 0.000 1.278 469 E CA -0.384 56.015 56.400 -0.003 0.000 1.365 469 E CB -0.899 28.799 29.700 -0.003 0.000 1.283 469 E HN -0.525 8.157 8.360 -0.003 -0.323 0.490 470 G N 5.605 114.404 108.800 -0.002 0.000 2.972 470 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.265 470 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.265 470 G C -0.926 173.973 174.900 -0.002 0.000 1.506 470 G CA 0.621 45.720 45.100 -0.002 0.000 1.016 470 G HN 0.173 8.402 8.290 -0.002 0.060 0.563 471 N N 1.831 120.529 118.700 -0.002 0.000 3.502 471 N HA 0.017 4.755 4.740 -0.002 0.000 0.226 471 N C -0.406 175.103 175.510 -0.003 0.000 1.133 471 N CA 0.176 53.224 53.050 -0.002 0.000 1.143 471 N CB 1.481 39.967 38.487 -0.002 0.000 1.346 471 N HN 0.328 8.706 8.380 -0.003 0.000 0.720 472 K N 1.429 121.827 120.400 -0.003 0.000 2.473 472 K HA 0.130 4.448 4.320 -0.003 0.000 0.246 472 K C -1.349 175.249 176.600 -0.004 0.000 1.011 472 K CA -0.450 55.835 56.287 -0.003 0.000 0.984 472 K CB -0.143 32.355 32.500 -0.003 0.000 1.250 472 K HN 0.067 8.316 8.250 -0.003 0.000 0.454 473 K N 5.442 125.840 120.400 -0.004 0.000 2.276 473 K HA 0.056 4.373 4.320 -0.004 0.000 0.285 473 K C -1.084 175.513 176.600 -0.005 0.000 1.062 473 K CA 0.201 56.486 56.287 -0.004 0.000 0.918 473 K CB 0.324 32.821 32.500 -0.004 0.000 1.055 473 K HN 0.286 8.534 8.250 -0.003 0.000 0.477 474 I N 6.187 126.754 120.570 -0.005 0.000 2.521 474 I HA 0.126 4.293 4.170 -0.006 0.000 0.277 474 I C -1.963 174.150 176.117 -0.008 0.000 1.054 474 I CA -0.352 60.945 61.300 -0.006 0.000 1.117 474 I CB 1.485 39.482 38.000 -0.005 0.000 1.217 474 I HN 0.325 8.532 8.210 -0.005 0.000 0.469 475 I N 9.270 129.834 120.570 -0.009 0.000 2.447 475 I HA 0.211 4.373 4.170 -0.012 0.000 0.287 475 I C -2.368 173.739 176.117 -0.015 0.000 1.023 475 I CA -1.215 60.078 61.300 -0.012 0.000 1.083 475 I CB 3.633 41.626 38.000 -0.012 0.000 1.245 475 I HN -0.084 8.121 8.210 -0.008 0.000 0.434 476 A N 8.285 131.094 122.820 -0.019 0.000 2.249 476 A HA 0.622 5.113 4.320 -0.021 -0.183 0.314 476 A C -1.281 176.282 177.584 -0.036 0.000 1.290 476 A CA -3.646 48.376 52.037 -0.025 0.000 0.893 476 A CB 0.142 19.127 19.000 -0.025 0.000 1.165 476 A HN 0.463 8.601 8.150 -0.019 0.000 0.530 477 P HA 0.100 4.494 4.420 -0.043 0.000 0.261 477 P C -1.513 175.754 177.300 -0.056 0.000 1.268 477 P CA -0.166 62.909 63.100 -0.041 0.000 0.833 477 P CB 0.678 32.361 31.700 -0.029 0.000 1.231 478 R N -1.884 118.577 120.500 -0.065 0.000 2.670 478 R HA 0.214 4.502 4.340 -0.087 0.000 0.289 478 R C -1.427 174.789 176.300 -0.141 0.000 0.965 478 R CA -1.587 54.462 56.100 -0.085 0.000 0.899 478 R CB 2.644 32.911 30.300 -0.054 0.000 1.173 478 R HN -0.583 7.602 8.270 -0.056 0.051 0.456 479 I N -0.185 120.259 120.570 -0.209 0.000 3.021 479 I HA 0.170 4.051 4.170 -0.481 0.000 0.303 479 I C -0.499 175.420 176.117 -0.330 0.000 1.044 479 I CA -1.432 59.619 61.300 -0.414 0.000 1.266 479 I CB 1.256 38.947 38.000 -0.515 0.000 1.447 479 I HN 0.107 8.214 8.210 -0.171 0.000 0.593 480 F N -1.620 118.275 119.950 -0.091 0.000 2.444 480 F HA 0.124 4.571 4.527 -0.133 0.000 0.331 480 F C 0.169 175.852 175.800 -0.196 0.000 1.167 480 F CA -0.651 57.268 58.000 -0.136 0.000 1.262 480 F CB 0.426 39.346 39.000 -0.132 0.000 1.196 480 F HN -0.393 6.990 8.300 -1.529 0.000 0.583 481 I N -5.837 114.690 120.570 -0.071 0.000 4.730 481 I HA 0.185 4.226 4.170 -0.216 0.000 0.332 481 I C -1.206 174.424 176.117 -0.811 0.000 1.299 481 I CA -0.478 60.563 61.300 -0.431 0.000 1.294 481 I CB 1.233 38.861 38.000 -0.619 0.000 1.317 481 I HN -0.130 8.030 8.210 -0.083 0.000 0.457 482 S N 0.017 115.398 115.700 -0.531 0.000 2.503 482 S HA 0.248 4.659 4.470 -0.307 -0.125 0.301 482 S C -0.170 174.334 174.600 -0.159 0.000 1.087 482 S CA -1.709 56.300 58.200 -0.319 0.000 1.042 482 S CB 2.684 65.809 63.200 -0.125 0.000 1.043 482 S HN -0.689 7.432 8.310 -0.315 0.000 0.489 483 D N 1.079 121.475 120.400 -0.008 0.000 2.312 483 D HA -0.104 4.424 4.640 -0.186 0.000 0.211 483 D C -1.506 174.626 176.300 -0.279 0.000 0.964 483 D CA 2.715 56.683 54.000 -0.053 0.000 0.877 483 D CB 0.487 41.432 40.800 0.241 0.000 0.924 483 D HN 0.553 9.035 8.370 0.187 0.000 0.515 484 D N -2.997 117.092 120.400 -0.519 0.000 2.964 484 D HA 0.199 4.518 4.640 -0.535 0.000 0.234 484 D C -2.095 173.955 176.300 -0.418 0.000 1.223 484 D CA -0.718 52.820 54.000 -0.770 0.000 0.889 484 D CB 2.868 42.535 40.800 -1.888 0.000 1.609 484 D HN -0.613 7.527 8.370 -0.300 0.050 0.523 485 K N 3.328 123.567 120.400 -0.268 0.000 2.438 485 K HA 0.177 4.437 4.320 -0.099 0.000 0.206 485 K C -0.668 175.867 176.600 -0.109 0.000 1.081 485 K CA -0.548 55.658 56.287 -0.135 0.000 1.053 485 K CB 1.124 33.573 32.500 -0.084 0.000 0.908 485 K HN 0.285 8.371 8.250 -0.273 0.000 0.556 486 D N -1.801 118.511 120.400 -0.146 0.000 2.379 486 D HA 0.092 4.692 4.640 -0.067 0.000 0.218 486 D C 1.402 177.655 176.300 -0.078 0.000 1.006 486 D CA 1.851 55.793 54.000 -0.096 0.000 0.893 486 D CB 1.122 41.864 40.800 -0.096 0.000 1.019 486 D HN 0.012 8.521 8.370 -0.216 -0.269 0.503 487 S N 1.273 116.905 115.700 -0.114 0.000 2.368 487 S HA -0.257 4.198 4.470 -0.025 0.000 0.225 487 S C 1.453 176.053 174.600 -0.001 0.000 1.030 487 S CA 3.879 62.051 58.200 -0.047 0.000 0.999 487 S CB 0.061 63.233 63.200 -0.045 0.000 0.844 487 S HN 0.328 8.999 8.310 -0.202 -0.482 0.459 488 L N -3.359 117.862 121.223 -0.004 0.000 2.141 488 L HA -0.080 4.287 4.340 0.045 0.000 0.209 488 L C 0.514 177.393 176.870 0.014 0.000 1.094 488 L CA 1.481 56.337 54.840 0.026 0.000 0.763 488 L CB -0.507 41.577 42.059 0.041 0.000 0.908 488 L HN -0.275 7.930 8.230 -0.041 0.000 0.437 489 K N -6.224 114.175 120.400 -0.003 0.000 3.130 489 K HA -0.428 3.885 4.320 -0.011 0.000 0.282 489 K C -1.120 175.482 176.600 0.004 0.000 1.145 489 K CA 1.169 57.455 56.287 -0.003 0.000 0.831 489 K CB -2.149 30.351 32.500 0.000 0.000 1.226 489 K HN 0.179 8.290 8.250 -0.018 0.128 0.478 490 c N -2.119 116.488 118.600 0.011 0.000 3.008 490 c HA 0.256 4.834 4.570 0.012 0.000 0.405 490 c C -2.941 171.165 174.090 0.027 0.000 1.046 490 c CA -2.180 54.159 56.329 0.017 0.000 1.249 490 c CB 1.566 44.087 42.510 0.018 0.000 1.656 490 c HN -0.248 7.943 8.230 0.011 0.045 0.517 491 P HA 0.156 4.607 4.420 0.051 0.000 0.244 491 P C -1.734 175.592 177.300 0.044 0.000 1.632 491 P CA -0.286 62.837 63.100 0.038 0.000 0.944 491 P CB -1.377 30.340 31.700 0.027 0.000 1.569 492 c N -0.219 118.405 118.600 0.039 0.000 2.281 492 c HA 0.280 4.872 4.570 0.037 0.000 0.325 492 c C -1.841 172.271 174.090 0.038 0.000 1.282 492 c CA -1.894 54.456 56.329 0.035 0.000 1.640 492 c CB 1.002 43.526 42.510 0.024 0.000 2.288 492 c HN -0.607 7.538 8.230 0.035 0.106 0.507 493 D N 4.387 124.812 120.400 0.041 0.000 8.956 493 D HA -0.211 4.448 4.640 0.031 0.000 0.275 493 D C -2.954 173.370 176.300 0.041 0.000 2.495 493 D CA 0.551 54.570 54.000 0.032 0.000 2.321 493 D CB 0.440 41.249 40.800 0.014 0.000 0.956 493 D HN 0.441 8.838 8.370 0.044 0.000 0.669 494 P HA 0.145 4.638 4.420 0.120 0.000 0.245 494 P C -1.895 175.277 177.300 -0.213 0.000 1.740 494 P CA -0.620 62.483 63.100 0.005 0.000 1.125 494 P CB 0.015 31.785 31.700 0.116 0.000 1.747 495 E N 5.450 125.567 120.200 -0.139 0.000 2.283 495 E HA 0.173 4.410 4.350 -0.189 0.000 0.271 495 E C -1.462 175.000 176.600 -0.230 0.000 1.031 495 E CA -1.705 54.599 56.400 -0.161 0.000 0.868 495 E CB 2.691 32.357 29.700 -0.056 0.000 1.094 495 E HN 0.397 8.635 8.360 -0.035 0.101 0.401 496 M N 4.368 123.839 119.600 -0.216 0.000 2.066 496 M HA 0.419 4.974 4.480 -0.147 -0.163 0.340 496 M C -1.260 175.018 176.300 -0.038 0.000 1.053 496 M CA -0.320 54.882 55.300 -0.162 0.000 0.983 496 M CB 1.422 33.902 32.600 -0.200 0.000 1.520 496 M HN 0.277 8.459 8.290 -0.180 0.000 0.428 497 V N 7.841 127.777 119.914 0.037 0.000 2.334 497 V HA 0.279 4.388 4.120 -0.019 0.000 0.281 497 V C -0.670 175.371 176.094 -0.088 0.000 1.016 497 V CA -0.842 61.461 62.300 0.006 0.000 0.832 497 V CB 0.985 32.850 31.823 0.069 0.000 0.999 497 V HN 1.015 9.167 8.190 0.120 0.110 0.439 498 S N 7.664 123.298 115.700 -0.111 0.000 2.470 498 S HA 0.150 4.745 4.470 -0.173 -0.229 0.225 498 S C 0.089 174.533 174.600 -0.260 0.000 1.006 498 S CA 1.568 59.670 58.200 -0.162 0.000 0.934 498 S CB 0.678 63.826 63.200 -0.085 0.000 0.778 498 S HN 0.630 8.895 8.310 -0.074 0.000 0.517 499 N N -0.126 118.443 118.700 -0.218 0.000 3.013 499 N HA -0.292 4.372 4.740 -0.126 0.000 0.183 499 N C 0.102 175.529 175.510 -0.138 0.000 0.363 499 N CA 2.560 55.490 53.050 -0.200 0.000 1.873 499 N CB -1.656 36.625 38.487 -0.343 0.000 1.363 499 N HN 0.167 8.422 8.380 -0.154 0.032 0.392 500 S N 0.903 116.509 115.700 -0.156 0.000 2.830 500 S HA 0.216 4.645 4.470 -0.069 0.000 0.249 500 S C 0.603 175.154 174.600 -0.082 0.000 1.084 500 S CA 1.906 60.051 58.200 -0.091 0.000 0.852 500 S CB 2.253 65.417 63.200 -0.061 0.000 0.802 500 S HN 0.296 8.465 8.310 -0.234 0.000 0.481 501 T N 0.555 115.044 114.554 -0.108 0.000 3.270 501 T HA 0.103 4.421 4.350 -0.054 0.000 0.279 501 T C -0.437 174.220 174.700 -0.072 0.000 0.857 501 T CA 0.279 62.340 62.100 -0.066 0.000 0.849 501 T CB 1.902 70.755 68.868 -0.025 0.000 1.241 501 T HN -0.086 8.056 8.240 -0.163 0.000 0.663 502 c N 3.317 121.821 118.600 -0.161 0.000 2.351 502 c HA 0.164 4.774 4.570 0.008 -0.035 0.359 502 c C -1.574 172.413 174.090 -0.172 0.000 1.193 502 c CA -1.127 55.133 56.329 -0.115 0.000 2.270 502 c CB 1.522 44.026 42.510 -0.010 0.000 2.369 502 c HN -0.344 7.735 8.230 -0.250 0.000 0.553 503 R N 1.140 121.692 120.500 0.086 0.000 2.215 503 R HA 0.265 4.664 4.340 0.098 0.000 0.337 503 R C -1.770 174.840 176.300 0.517 0.000 1.010 503 R CA -0.928 55.300 56.100 0.213 0.000 0.871 503 R CB 0.927 31.385 30.300 0.263 0.000 1.134 503 R HN 0.939 9.704 8.270 0.151 -0.404 0.477 504 F N 6.293 126.361 119.950 0.196 0.000 2.404 504 F HA 0.282 4.915 4.527 0.177 0.000 0.354 504 F C -1.211 174.796 175.800 0.345 0.000 1.122 504 F CA -4.057 54.068 58.000 0.209 0.000 1.080 504 F CB 1.563 40.626 39.000 0.106 0.000 1.131 504 F HN 0.676 9.010 8.300 0.232 0.105 0.471 505 F N 4.520 124.575 119.950 0.173 0.000 2.423 505 F HA 0.723 5.672 4.527 0.101 -0.362 0.356 505 F C -0.128 175.718 175.800 0.077 0.000 1.170 505 F CA -2.709 55.352 58.000 0.102 0.000 1.163 505 F CB -0.718 38.325 39.000 0.071 0.000 1.318 505 F HN 0.550 9.180 8.300 0.549 0.000 0.569 506 V N 3.904 123.932 119.914 0.190 0.000 2.716 506 V HA 0.186 4.381 4.120 0.125 0.000 0.304 506 V C -0.376 175.763 176.094 0.074 0.000 1.053 506 V CA -1.545 60.829 62.300 0.124 0.000 0.984 506 V CB 2.746 34.639 31.823 0.116 0.000 1.021 506 V HN 0.596 8.769 8.190 0.138 0.100 0.467 507 c N 5.535 124.171 118.600 0.060 0.000 2.642 507 c HA 0.102 5.085 4.570 0.044 -0.387 0.420 507 c C 0.421 174.527 174.090 0.026 0.000 1.349 507 c CA 0.731 57.084 56.329 0.041 0.000 1.821 507 c CB -1.352 41.178 42.510 0.034 0.000 2.637 507 c HN 0.547 8.814 8.230 0.062 0.000 0.605 508 K N 6.055 126.465 120.400 0.017 0.000 2.646 508 K HA 0.148 4.474 4.320 0.010 0.000 0.177 508 K C -0.353 176.250 176.600 0.006 0.000 1.222 508 K CA -0.016 56.276 56.287 0.008 0.000 1.138 508 K CB 1.050 33.548 32.500 -0.003 0.000 0.955 508 K HN 0.182 8.444 8.250 0.020 0.000 0.524 509 c N -1.129 117.478 118.600 0.010 0.000 2.697 509 c HA 0.134 4.708 4.570 0.006 0.000 0.267 509 c C 0.016 174.110 174.090 0.008 0.000 1.278 509 c CA -1.027 55.307 56.329 0.009 0.000 1.708 509 c CB -0.413 42.104 42.510 0.012 0.000 1.860 509 c HN -0.409 7.830 8.230 0.014 0.000 0.589 510 V N 2.033 121.952 119.914 0.009 0.000 2.487 510 V HA 0.135 4.259 4.120 0.007 0.000 0.298 510 V C -0.168 175.930 176.094 0.007 0.000 1.028 510 V CA -0.768 61.536 62.300 0.008 0.000 0.860 510 V CB 1.619 33.447 31.823 0.009 0.000 0.991 510 V HN -0.679 7.454 8.190 0.010 0.063 0.427 511 E N 6.963 127.166 120.200 0.005 0.000 2.046 511 E HA -0.193 4.160 4.350 0.004 0.000 0.190 511 E C 1.010 177.613 176.600 0.005 0.000 0.982 511 E CA 2.316 58.719 56.400 0.004 0.000 0.800 511 E CB 0.405 30.107 29.700 0.003 0.000 0.756 511 E HN 0.538 8.901 8.360 0.005 0.000 0.449 512 R N -3.540 116.963 120.500 0.005 0.000 5.460 512 R HA 0.140 4.484 4.340 0.006 0.000 0.090 512 R C -0.654 175.649 176.300 0.005 0.000 0.840 512 R CA 0.317 56.420 56.100 0.005 0.000 0.937 512 R CB 1.228 31.530 30.300 0.004 0.000 1.335 512 R HN -0.516 7.757 8.270 0.005 0.000 0.387 513 R N 0.131 120.634 120.500 0.005 0.000 2.523 513 R HA 0.253 4.596 4.340 0.005 0.000 0.278 513 R C -1.936 174.366 176.300 0.004 0.000 1.150 513 R CA -0.234 55.869 56.100 0.004 0.000 0.987 513 R CB 2.232 32.535 30.300 0.004 0.000 1.232 513 R HN -0.007 8.265 8.270 0.004 0.000 0.424 514 A N 7.097 129.919 122.820 0.004 0.000 2.666 514 A HA 0.200 4.522 4.320 0.003 0.000 0.312 514 A C -0.835 176.751 177.584 0.003 0.000 1.471 514 A CA -0.230 51.809 52.037 0.003 0.000 1.134 514 A CB -0.156 18.846 19.000 0.004 0.000 1.129 514 A HN 0.508 8.660 8.150 0.004 0.000 0.539 515 E N 3.887 124.089 120.200 0.002 0.000 2.191 515 E HA 0.133 4.484 4.350 0.002 0.000 0.278 515 E C -0.708 175.893 176.600 0.002 0.000 0.972 515 E CA -0.625 55.776 56.400 0.002 0.000 0.804 515 E CB 1.714 31.415 29.700 0.002 0.000 1.110 515 E HN -0.008 8.353 8.360 0.002 0.000 0.394 516 V N 4.456 124.371 119.914 0.001 0.000 2.521 516 V HA -0.002 4.119 4.120 0.001 0.000 0.286 516 V C 0.698 176.793 176.094 0.001 0.000 1.034 516 V CA -0.266 62.034 62.300 0.001 0.000 1.045 516 V CB 0.147 31.971 31.823 0.001 0.000 0.974 516 V HN 0.274 8.465 8.190 0.001 0.000 0.480 517 T N 7.724 122.278 114.554 0.001 0.000 2.853 517 T HA 0.010 4.360 4.350 0.001 0.000 0.298 517 T C -0.352 174.349 174.700 0.001 0.000 0.978 517 T CA 1.226 63.327 62.100 0.001 0.000 1.152 517 T CB 0.134 69.003 68.868 0.001 0.000 0.914 517 T HN 0.320 8.561 8.240 0.001 0.000 0.539 518 S N 6.641 122.341 115.700 0.000 0.000 3.031 518 S HA 0.286 4.756 4.470 -0.000 0.000 0.253 518 S C -1.337 173.263 174.600 -0.000 0.000 0.996 518 S CA 0.181 58.381 58.200 -0.000 0.000 1.098 518 S CB 0.347 63.547 63.200 -0.001 0.000 1.042 518 S HN 0.305 8.615 8.310 0.000 0.000 0.593 519 N N 1.183 119.883 118.700 0.000 0.000 2.905 519 N HA 0.055 4.795 4.740 0.001 0.000 0.255 519 N C -1.567 173.943 175.510 0.001 0.000 1.199 519 N CA 1.130 54.181 53.050 0.001 0.000 0.911 519 N CB 1.406 39.893 38.487 0.000 0.000 1.550 519 N HN -0.574 7.806 8.380 0.001 0.000 0.599 520 N N 1.775 120.476 118.700 0.002 0.000 2.622 520 N HA 0.061 4.802 4.740 0.002 0.000 0.213 520 N C -0.033 175.479 175.510 0.002 0.000 1.037 520 N CA 0.493 53.544 53.050 0.002 0.000 0.999 520 N CB 1.155 39.644 38.487 0.002 0.000 1.342 520 N HN -0.040 8.341 8.380 0.002 0.000 0.465 521 E N -0.023 120.179 120.200 0.002 0.000 4.170 521 E HA 0.092 4.444 4.350 0.003 0.000 0.199 521 E C -1.316 175.286 176.600 0.003 0.000 1.080 521 E CA -0.394 56.008 56.400 0.003 0.000 1.446 521 E CB 0.650 30.352 29.700 0.003 0.000 1.170 521 E HN -0.284 8.078 8.360 0.003 0.000 0.429 522 V N 2.284 122.200 119.914 0.003 0.000 2.572 522 V HA -0.073 4.050 4.120 0.005 0.000 0.291 522 V C 0.107 176.204 176.094 0.005 0.000 1.039 522 V CA -0.048 62.254 62.300 0.004 0.000 1.055 522 V CB 0.094 31.919 31.823 0.004 0.000 0.969 522 V HN -0.461 7.914 8.190 0.003 -0.183 0.482 523 V N 6.898 126.815 119.914 0.006 0.000 2.555 523 V HA -0.008 4.115 4.120 0.006 0.000 0.286 523 V C 0.010 176.108 176.094 0.008 0.000 1.044 523 V CA -0.536 61.768 62.300 0.007 0.000 1.026 523 V CB 0.316 32.144 31.823 0.008 0.000 0.981 523 V HN 0.030 8.224 8.190 0.007 0.000 0.480 524 V N 6.489 126.407 119.914 0.007 0.000 2.540 524 V HA -0.173 3.950 4.120 0.006 0.000 0.297 524 V C -0.017 176.083 176.094 0.010 0.000 1.024 524 V CA 1.112 63.416 62.300 0.007 0.000 1.105 524 V CB 0.232 32.059 31.823 0.006 0.000 0.938 524 V HN 0.153 8.346 8.190 0.006 0.000 0.482 525 K N 6.724 127.131 120.400 0.012 0.000 2.533 525 K HA 0.186 4.517 4.320 0.019 0.000 0.284 525 K C -1.616 174.994 176.600 0.017 0.000 1.025 525 K CA -0.886 55.412 56.287 0.019 0.000 0.900 525 K CB 2.670 35.186 32.500 0.026 0.000 1.519 525 K HN -0.009 8.246 8.250 0.009 0.000 0.432 526 E N 1.157 121.373 120.200 0.027 0.000 2.187 526 E HA 0.163 4.518 4.350 0.008 0.000 0.268 526 E C -1.207 175.412 176.600 0.031 0.000 0.896 526 E CA -0.507 55.906 56.400 0.022 0.000 0.766 526 E CB 2.020 31.735 29.700 0.024 0.000 1.142 526 E HN 0.116 8.499 8.360 0.037 0.000 0.408 527 E N 5.488 125.679 120.200 -0.016 0.000 2.257 527 E HA -0.070 4.232 4.350 -0.081 0.000 0.278 527 E C -0.291 176.253 176.600 -0.094 0.000 1.049 527 E CA -0.417 55.924 56.400 -0.099 0.000 0.876 527 E CB 0.353 29.955 29.700 -0.163 0.000 1.035 527 E HN 0.224 8.569 8.360 -0.024 0.000 0.419 528 Y N 2.574 122.874 120.300 -0.001 0.000 2.578 528 Y HA -0.147 4.398 4.550 -0.008 0.000 0.339 528 Y C -0.237 175.666 175.900 0.004 0.000 1.231 528 Y CA -0.754 57.344 58.100 -0.003 0.000 1.461 528 Y CB 0.390 38.846 38.460 -0.006 0.000 1.323 528 Y HN 0.039 8.319 8.280 0.001 0.000 0.590 529 K N 3.313 123.787 120.400 0.122 0.000 2.368 529 K HA -0.068 4.259 4.320 0.012 0.000 0.282 529 K C 0.630 177.312 176.600 0.137 0.000 1.035 529 K CA 0.024 56.357 56.287 0.076 0.000 0.973 529 K CB 0.513 33.060 32.500 0.078 0.000 0.957 529 K HN -0.005 8.334 8.250 0.149 0.000 0.474 530 D N 4.052 124.500 120.400 0.079 0.000 2.078 530 D HA -0.194 4.540 4.640 0.157 0.000 0.193 530 D C 0.269 176.642 176.300 0.122 0.000 0.990 530 D CA 1.882 55.944 54.000 0.105 0.000 0.827 530 D CB 0.678 41.508 40.800 0.050 0.000 0.975 530 D HN 0.243 8.631 8.370 0.031 0.000 0.451 531 E N -4.990 115.284 120.200 0.123 0.000 2.435 531 E HA -0.006 4.427 4.350 0.139 0.000 0.272 531 E C -2.122 174.617 176.600 0.233 0.000 1.031 531 E CA -0.636 55.850 56.400 0.143 0.000 0.872 531 E CB 1.374 31.136 29.700 0.103 0.000 1.588 531 E HN -0.624 7.805 8.360 0.116 0.000 0.460 532 Y N -1.245 119.070 120.300 0.026 0.000 2.562 532 Y HA 0.161 4.720 4.550 0.016 0.000 0.345 532 Y C -0.365 175.543 175.900 0.014 0.000 1.045 532 Y CA -0.421 57.690 58.100 0.018 0.000 1.028 532 Y CB 1.887 40.358 38.460 0.018 0.000 1.297 532 Y HN 0.135 8.540 8.280 0.208 0.000 0.463 533 A N 7.293 129.874 122.820 -0.399 0.000 2.916 533 A HA 0.105 4.352 4.320 -0.122 0.000 0.254 533 A C -1.359 176.118 177.584 -0.178 0.000 1.544 533 A CA 0.492 52.376 52.037 -0.255 0.000 1.224 533 A CB -1.416 17.410 19.000 -0.290 0.000 1.012 533 A HN 0.402 8.004 8.150 -0.914 0.000 0.636 534 D N -1.362 119.028 120.400 -0.017 0.000 2.639 534 D HA 0.039 4.687 4.640 0.013 0.000 0.271 534 D C -1.985 174.368 176.300 0.089 0.000 1.254 534 D CA -0.101 53.937 54.000 0.063 0.000 0.810 534 D CB 3.196 44.098 40.800 0.170 0.000 1.351 534 D HN -0.621 7.675 8.370 0.050 0.103 0.427 535 I N 1.629 122.233 120.570 0.056 0.000 2.330 535 I HA 0.355 4.551 4.170 0.044 0.000 0.286 535 I C -0.918 175.217 176.117 0.030 0.000 1.025 535 I CA -4.001 57.319 61.300 0.033 0.000 1.197 535 I CB 1.704 39.700 38.000 -0.006 0.000 1.358 535 I HN 0.052 8.289 8.210 0.044 0.000 0.467 536 P HA 0.020 4.459 4.420 0.031 0.000 0.217 536 P C -0.706 176.601 177.300 0.012 0.000 1.154 536 P CA 0.813 63.931 63.100 0.029 0.000 0.841 536 P CB 0.520 32.238 31.700 0.031 0.000 0.788 537 E N -4.774 115.430 120.200 0.007 0.000 2.343 537 E HA -0.006 4.326 4.350 -0.031 0.000 0.257 537 E C -1.450 175.135 176.600 -0.025 0.000 1.079 537 E CA -1.214 55.190 56.400 0.007 0.000 0.891 537 E CB 0.871 30.618 29.700 0.080 0.000 1.732 537 E HN -0.690 7.678 8.360 0.013 0.000 0.465 538 H N -1.522 117.560 119.070 0.019 0.000 2.326 538 H HA -0.126 4.442 4.556 0.020 0.000 0.301 538 H C 0.681 176.023 175.328 0.023 0.000 1.081 538 H CA 1.353 57.412 56.048 0.019 0.000 1.334 538 H CB 0.382 30.153 29.762 0.015 0.000 1.385 538 H HN 0.191 8.650 8.280 0.297 0.000 0.504 539 K N -3.523 116.971 120.400 0.157 0.000 1.857 539 K HA -0.204 4.163 4.320 0.078 0.000 0.673 539 K C -1.872 174.781 176.600 0.087 0.000 2.567 539 K CA -0.118 56.225 56.287 0.095 0.000 1.857 539 K CB -0.991 31.554 32.500 0.075 0.000 2.792 539 K HN 0.200 8.558 8.250 0.180 0.000 0.151 540 P HA 0.224 4.675 4.420 0.052 0.000 0.325 540 P C -0.723 176.618 177.300 0.069 0.000 1.382 540 P CA -0.105 63.029 63.100 0.057 0.000 0.863 540 P CB 0.563 32.288 31.700 0.041 0.000 2.140 541 T N -2.673 111.924 114.554 0.072 0.000 2.924 541 T HA -0.010 4.394 4.350 0.090 0.000 0.301 541 T C -0.471 174.327 174.700 0.163 0.000 1.120 541 T CA -1.219 60.941 62.100 0.099 0.000 0.940 541 T CB 0.658 69.577 68.868 0.086 0.000 1.591 541 T HN -0.239 8.036 8.240 0.059 0.000 0.578 542 Y N 2.470 122.778 120.300 0.013 0.000 2.828 542 Y HA -0.152 4.407 4.550 0.015 0.000 0.364 542 Y C -0.717 175.191 175.900 0.012 0.000 1.277 542 Y CA -0.648 57.460 58.100 0.013 0.000 1.713 542 Y CB -0.913 37.554 38.460 0.012 0.000 1.278 542 Y HN 0.069 8.498 8.280 0.248 0.000 0.502 543 D N 4.706 125.091 120.400 -0.025 0.000 2.390 543 D HA -0.028 4.557 4.640 -0.093 0.000 0.279 543 D C 0.615 176.773 176.300 -0.237 0.000 1.193 543 D CA -0.042 53.895 54.000 -0.106 0.000 1.112 543 D CB 1.437 42.220 40.800 -0.028 0.000 1.182 543 D HN -0.240 8.181 8.370 0.085 0.000 0.569 544 K N -3.636 116.680 120.400 -0.139 0.000 10.062 544 K HA -0.310 3.961 4.320 -0.081 0.000 0.515 544 K C -0.258 176.259 176.600 -0.138 0.000 0.373 544 K CA 2.307 58.515 56.287 -0.132 0.000 1.953 544 K CB -0.757 31.651 32.500 -0.153 0.000 0.729 544 K HN 0.220 8.418 8.250 -0.086 0.000 1.124 545 M N 0.000 119.476 119.600 -0.206 0.000 2.572 545 M HA 0.000 4.419 4.480 -0.101 0.000 0.227 545 M CA 0.000 55.211 55.300 -0.149 0.000 0.988 545 M CB 0.000 32.515 32.600 -0.141 0.000 1.302 545 M HN 0.000 8.032 8.290 -0.330 0.061 0.411