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 2koj_1_A DATA FIRST_RESID 448 DATA SEQUENCE GSVYNTKKVG KRLNIQLKKG TEGLGFSITS RDVTIGGSAP IYVKNILPRG DATA SEQUENCE AAIQDGRLKA GDRLIEVNGV DLAGKSQEEV VSLLRSTKME GTVSLLVFRQ DATA SEQUENCE EEAFHPREMN A 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 448 G HA2 0.000 nan 3.960 nan 0.000 0.244 448 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 448 G C 0.000 174.883 174.900 -0.028 0.000 0.946 448 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 449 S N 0.265 115.943 115.700 -0.037 0.000 2.550 449 S HA 0.227 4.589 4.470 -0.179 0.000 0.270 449 S C -1.928 172.561 174.600 -0.184 0.000 1.145 449 S CA -0.592 57.524 58.200 -0.140 0.000 0.852 449 S CB 2.928 66.076 63.200 -0.087 0.000 1.119 449 S HN -0.124 8.182 8.310 -0.008 0.000 0.465 450 V N 2.661 122.353 119.914 -0.369 0.000 2.588 450 V HA 0.309 4.366 4.120 -0.105 0.000 0.304 450 V C -1.479 174.340 176.094 -0.459 0.000 1.042 450 V CA -0.346 61.798 62.300 -0.261 0.000 0.877 450 V CB 1.266 33.003 31.823 -0.144 0.000 0.996 450 V HN 0.088 7.995 8.190 -0.472 0.000 0.425 451 Y N 5.140 125.434 120.300 -0.010 0.000 2.402 451 Y HA 0.109 4.652 4.550 -0.012 0.000 0.325 451 Y C -1.102 174.789 175.900 -0.014 0.000 1.009 451 Y CA -0.707 57.386 58.100 -0.012 0.000 1.278 451 Y CB 0.950 39.403 38.460 -0.011 0.000 1.105 451 Y HN 0.064 8.408 8.280 0.106 0.000 0.476 452 N N 4.431 123.184 118.700 0.089 0.000 2.497 452 N HA -0.017 4.751 4.740 0.046 0.000 0.271 452 N C -0.068 175.474 175.510 0.053 0.000 1.142 452 N CA -0.386 52.694 53.050 0.050 0.000 0.965 452 N CB 0.880 39.374 38.487 0.012 0.000 1.077 452 N HN 0.063 8.473 8.380 0.049 0.000 0.462 453 T N 1.539 116.113 114.554 0.033 0.000 2.775 453 T HA -0.156 4.210 4.350 0.027 0.000 0.281 453 T C -0.503 174.195 174.700 -0.004 0.000 0.908 453 T CA 0.180 62.289 62.100 0.015 0.000 1.123 453 T CB 0.120 68.989 68.868 0.001 0.000 0.879 453 T HN 0.174 8.429 8.240 0.025 0.000 0.547 454 K N 6.623 127.023 120.400 0.002 0.000 2.333 454 K HA 0.045 4.352 4.320 -0.021 0.000 0.241 454 K C -1.132 175.457 176.600 -0.018 0.000 1.193 454 K CA -1.035 55.246 56.287 -0.011 0.000 1.142 454 K CB -1.162 31.336 32.500 -0.002 0.000 1.731 454 K HN 0.254 8.513 8.250 0.015 0.000 0.344 455 K N 0.833 121.217 120.400 -0.028 0.000 2.960 455 K HA 0.019 4.412 4.320 -0.031 -0.092 0.296 455 K C -2.010 174.566 176.600 -0.040 0.000 1.092 455 K CA -0.060 56.209 56.287 -0.031 0.000 0.847 455 K CB 1.452 33.936 32.500 -0.027 0.000 1.458 455 K HN -0.385 7.790 8.250 -0.034 0.055 0.359 456 V N -2.229 117.663 119.914 -0.036 0.000 3.665 456 V HA -0.337 3.782 4.120 -0.002 0.000 0.523 456 V C -1.486 174.555 176.094 -0.089 0.000 0.682 456 V CA 0.491 62.774 62.300 -0.028 0.000 2.080 456 V CB -0.000 31.814 31.823 -0.013 0.000 2.492 456 V HN 0.580 8.752 8.190 -0.031 0.000 0.514 457 G N -0.748 107.997 108.800 -0.091 0.000 2.325 457 G HA2 0.431 4.313 3.960 -0.549 0.000 0.298 457 G HA3 0.431 4.118 3.960 -0.454 0.000 0.298 457 G C -1.959 172.648 174.900 -0.490 0.000 1.134 457 G CA -0.210 44.621 45.100 -0.449 0.000 0.876 457 G HN 0.093 8.403 8.290 0.033 0.000 0.452 458 K N 2.885 122.911 120.400 -0.623 0.000 2.444 458 K HA 0.389 4.619 4.320 -0.150 0.000 0.252 458 K C -1.756 174.651 176.600 -0.322 0.000 0.993 458 K CA -2.035 54.067 56.287 -0.309 0.000 0.847 458 K CB 3.940 36.352 32.500 -0.146 0.000 1.340 458 K HN 0.065 7.886 8.250 -0.714 0.000 0.446 459 R N -0.469 119.990 120.500 -0.068 0.000 2.460 459 R HA 0.796 5.318 4.340 0.001 -0.182 0.303 459 R C -0.133 176.159 176.300 -0.012 0.000 0.968 459 R CA -1.004 55.106 56.100 0.017 0.000 0.889 459 R CB 1.347 31.724 30.300 0.128 0.000 1.123 459 R HN 0.198 8.458 8.270 -0.017 0.000 0.455 460 L N 2.607 123.822 121.223 -0.014 0.000 2.386 460 L HA 0.283 4.611 4.340 -0.021 0.000 0.271 460 L C -1.576 175.287 176.870 -0.012 0.000 0.993 460 L CA -1.294 53.532 54.840 -0.022 0.000 0.819 460 L CB 3.559 45.592 42.059 -0.043 0.000 1.294 460 L HN 0.905 9.026 8.230 -0.001 0.108 0.414 461 N N 3.352 122.046 118.700 -0.011 0.000 2.444 461 N HA 0.543 5.511 4.740 -0.006 -0.232 0.262 461 N C -1.609 173.890 175.510 -0.019 0.000 0.974 461 N CA -0.729 52.316 53.050 -0.008 0.000 0.933 461 N CB 1.648 40.136 38.487 0.002 0.000 1.137 461 N HN 0.269 8.642 8.380 -0.012 0.000 0.498 462 I N 5.271 125.823 120.570 -0.030 0.000 2.362 462 I HA 0.262 4.412 4.170 -0.034 0.000 0.289 462 I C -1.303 174.801 176.117 -0.022 0.000 0.994 462 I CA -1.526 59.749 61.300 -0.041 0.000 1.158 462 I CB 1.897 39.844 38.000 -0.087 0.000 1.315 462 I HN 1.023 9.114 8.210 -0.029 0.101 0.451 463 Q N 6.361 126.155 119.800 -0.010 0.000 2.274 463 Q HA 0.547 5.136 4.340 0.017 -0.240 0.256 463 Q C -0.845 175.163 176.000 0.012 0.000 0.927 463 Q CA -0.597 55.210 55.803 0.007 0.000 0.939 463 Q CB 1.262 30.004 28.738 0.007 0.000 1.201 463 Q HN 0.361 8.622 8.270 -0.014 0.000 0.426 464 L N 4.022 125.266 121.223 0.036 0.000 2.408 464 L HA 0.428 4.789 4.340 0.035 0.000 0.268 464 L C -1.553 175.352 176.870 0.058 0.000 0.986 464 L CA -1.141 53.730 54.840 0.053 0.000 0.820 464 L CB 3.552 45.670 42.059 0.098 0.000 1.303 464 L HN 0.910 9.054 8.230 0.046 0.113 0.411 465 K N 0.776 121.204 120.400 0.047 0.000 2.164 465 K HA 0.806 5.450 4.320 0.038 -0.301 0.258 465 K C -0.099 176.527 176.600 0.044 0.000 0.951 465 K CA -1.915 54.395 56.287 0.039 0.000 0.844 465 K CB 1.807 34.323 32.500 0.027 0.000 1.099 465 K HN 0.174 8.449 8.250 0.042 0.000 0.435 466 K N 5.022 125.444 120.400 0.037 0.000 2.383 466 K HA 0.035 4.553 4.320 0.042 -0.173 0.286 466 K C 0.501 177.116 176.600 0.025 0.000 1.051 466 K CA -0.009 56.297 56.287 0.032 0.000 0.974 466 K CB -0.449 32.064 32.500 0.021 0.000 0.968 466 K HN -0.365 7.905 8.250 0.032 0.000 0.475 467 G N 3.468 112.284 108.800 0.027 0.000 3.194 467 G HA2 0.387 4.357 3.960 0.017 0.000 0.160 467 G HA3 0.387 4.361 3.960 0.023 0.000 0.160 467 G C 0.139 175.049 174.900 0.016 0.000 1.267 467 G CA -0.374 44.738 45.100 0.021 0.000 0.962 467 G HN 0.017 8.234 8.290 0.034 0.093 0.612 468 T N -1.652 112.911 114.554 0.016 0.000 2.904 468 T HA -0.226 4.129 4.350 0.009 0.000 0.267 468 T C 0.452 175.159 174.700 0.012 0.000 1.059 468 T CA 2.842 64.950 62.100 0.012 0.000 1.137 468 T CB -0.560 68.314 68.868 0.011 0.000 0.879 468 T HN 0.062 8.313 8.240 0.017 0.000 0.467 469 E N -0.026 120.185 120.200 0.018 0.000 2.474 469 E HA 0.126 4.482 4.350 0.010 0.000 0.195 469 E C 0.191 176.799 176.600 0.013 0.000 1.039 469 E CA -0.572 55.838 56.400 0.017 0.000 0.881 469 E CB -0.648 29.069 29.700 0.028 0.000 0.970 469 E HN -0.322 8.051 8.360 0.023 0.000 0.486 470 G N -0.254 108.556 108.800 0.015 0.000 2.595 470 G HA2 -0.457 3.510 3.960 0.012 0.000 0.297 470 G HA3 -0.457 3.498 3.960 -0.008 0.000 0.297 470 G C 0.775 175.699 174.900 0.039 0.000 1.181 470 G CA 1.202 46.309 45.100 0.012 0.000 0.963 470 G HN -0.402 7.678 8.290 0.016 0.220 0.541 471 L N 4.541 125.783 121.223 0.032 0.000 2.145 471 L HA 0.071 4.516 4.340 0.174 0.000 0.201 471 L C 0.938 177.945 176.870 0.227 0.000 1.075 471 L CA 0.777 55.700 54.840 0.138 0.000 0.773 471 L CB 0.290 42.366 42.059 0.028 0.000 0.936 471 L HN -0.042 8.174 8.230 -0.024 0.000 0.451 472 G N -4.044 104.834 108.800 0.129 0.000 2.131 472 G HA2 -0.396 3.614 3.960 0.083 0.000 0.201 472 G HA3 -0.396 3.660 3.960 0.160 0.000 0.201 472 G C -2.165 172.892 174.900 0.262 0.000 1.000 472 G CA 0.310 45.503 45.100 0.155 0.000 0.680 472 G HN -0.340 7.959 8.290 0.015 0.000 0.514 473 F N -5.847 114.111 119.950 0.014 0.000 2.662 473 F HA 1.041 5.713 4.527 0.018 -0.134 0.312 473 F C -3.046 172.765 175.800 0.019 0.000 1.113 473 F CA -3.314 54.697 58.000 0.018 0.000 0.951 473 F CB 3.023 42.035 39.000 0.021 0.000 1.344 473 F HN -0.843 7.413 8.300 -0.073 0.000 0.462 474 S N -1.608 114.148 115.700 0.095 0.000 2.632 474 S HA 0.449 4.827 4.470 -0.153 0.000 0.289 474 S C -1.602 173.067 174.600 0.114 0.000 1.115 474 S CA -2.815 55.381 58.200 -0.007 0.000 0.889 474 S CB 2.809 66.019 63.200 0.018 0.000 1.116 474 S HN 0.332 8.803 8.310 0.268 0.000 0.486 475 I N -1.753 118.855 120.570 0.064 0.000 2.646 475 I HA 0.829 5.283 4.170 0.170 -0.182 0.299 475 I C -1.345 174.826 176.117 0.089 0.000 1.036 475 I CA -2.515 58.852 61.300 0.111 0.000 1.074 475 I CB 4.685 42.739 38.000 0.090 0.000 1.258 475 I HN 0.145 8.358 8.210 0.005 0.000 0.430 476 T N 3.432 118.059 114.554 0.122 0.000 2.916 476 T HA 0.478 4.876 4.350 0.080 0.000 0.292 476 T C -2.066 172.722 174.700 0.147 0.000 1.055 476 T CA -2.200 59.968 62.100 0.113 0.000 1.009 476 T CB 2.209 71.143 68.868 0.109 0.000 1.118 476 T HN 1.259 9.478 8.240 0.159 0.117 0.497 477 S N 3.517 119.289 115.700 0.120 0.000 2.521 477 S HA 0.770 5.507 4.470 0.199 -0.147 0.295 477 S C -0.903 173.769 174.600 0.119 0.000 1.098 477 S CA -1.387 56.895 58.200 0.135 0.000 0.999 477 S CB 2.288 65.535 63.200 0.079 0.000 1.034 477 S HN -0.005 8.358 8.310 0.088 0.000 0.483 478 R N 3.208 123.798 120.500 0.150 0.000 2.686 478 R HA 0.286 4.657 4.340 0.053 0.000 0.286 478 R C -1.192 175.153 176.300 0.075 0.000 0.969 478 R CA -0.731 55.417 56.100 0.080 0.000 0.898 478 R CB 2.103 32.414 30.300 0.020 0.000 1.183 478 R HN -0.459 7.951 8.270 0.232 0.000 0.456 479 D N -2.783 117.640 120.400 0.039 0.000 3.059 479 D HA -0.299 4.351 4.640 0.017 0.000 0.220 479 D C -0.692 175.627 176.300 0.031 0.000 1.169 479 D CA 1.546 55.563 54.000 0.028 0.000 0.902 479 D CB -0.003 40.812 40.800 0.026 0.000 1.116 479 D HN 0.386 8.773 8.370 0.028 0.000 0.417 480 V N -5.197 114.740 119.914 0.037 0.000 2.381 480 V HA 0.040 4.178 4.120 0.030 0.000 0.257 480 V C 0.327 176.432 176.094 0.018 0.000 1.057 480 V CA 0.658 62.977 62.300 0.031 0.000 1.013 480 V CB -0.745 31.100 31.823 0.036 0.000 1.069 480 V HN -0.453 7.713 8.190 0.042 0.049 0.484 481 T N 5.662 120.224 114.554 0.012 0.000 2.809 481 T HA -0.174 4.180 4.350 0.007 0.000 0.260 481 T C 0.731 175.434 174.700 0.006 0.000 1.039 481 T CA 2.311 64.416 62.100 0.007 0.000 1.141 481 T CB 0.345 69.215 68.868 0.004 0.000 0.869 481 T HN 0.415 8.663 8.240 0.013 0.000 0.437 482 I N -1.956 118.617 120.570 0.005 0.000 3.859 482 I HA 0.298 4.469 4.170 0.003 0.000 0.266 482 I C -1.453 174.665 176.117 0.002 0.000 1.132 482 I CA 0.533 61.834 61.300 0.002 0.000 1.361 482 I CB 2.786 40.785 38.000 -0.001 0.000 1.690 482 I HN -0.376 7.837 8.210 0.005 0.000 0.424 483 G N -4.794 104.006 108.800 -0.000 0.000 2.350 483 G HA2 -0.059 4.129 3.960 0.000 0.000 0.304 483 G HA3 -0.059 3.897 3.960 -0.007 0.000 0.304 483 G C -0.598 174.295 174.900 -0.011 0.000 1.421 483 G CA -0.116 44.981 45.100 -0.004 0.000 0.934 483 G HN -0.433 7.856 8.290 -0.001 0.000 0.632 484 G N 0.527 109.316 108.800 -0.019 0.000 2.882 484 G HA2 -0.227 3.714 3.960 -0.032 0.000 0.198 484 G HA3 -0.227 3.721 3.960 -0.021 0.000 0.198 484 G C -0.491 174.390 174.900 -0.031 0.000 1.977 484 G CA 0.208 45.292 45.100 -0.026 0.000 1.541 484 G HN -0.138 8.139 8.290 -0.022 0.000 0.567 485 S N 2.920 118.608 115.700 -0.020 0.000 2.486 485 S HA -0.056 4.395 4.470 -0.031 0.000 0.220 485 S C -0.398 174.204 174.600 0.002 0.000 1.011 485 S CA 1.009 59.198 58.200 -0.018 0.000 0.921 485 S CB 0.637 63.828 63.200 -0.014 0.000 0.785 485 S HN 0.162 8.463 8.310 -0.014 0.000 0.517 486 A N 3.001 125.828 122.820 0.011 0.000 2.273 486 A HA 0.402 4.767 4.320 0.075 0.000 0.320 486 A C -2.725 174.876 177.584 0.028 0.000 1.358 486 A CA -2.164 49.898 52.037 0.043 0.000 0.910 486 A CB 0.829 19.853 19.000 0.039 0.000 1.159 486 A HN -0.094 8.027 8.150 0.002 0.030 0.526 487 P HA 0.321 4.703 4.420 -0.063 0.000 0.330 487 P C -1.630 175.628 177.300 -0.071 0.000 1.274 487 P CA -1.616 61.438 63.100 -0.076 0.000 0.802 487 P CB 2.391 33.964 31.700 -0.212 0.000 1.384 488 I N -2.510 117.952 120.570 -0.180 0.000 2.392 488 I HA 0.569 4.934 4.170 0.048 -0.166 0.295 488 I C -0.494 175.445 176.117 -0.297 0.000 0.985 488 I CA -1.619 59.623 61.300 -0.097 0.000 1.221 488 I CB 1.105 39.084 38.000 -0.034 0.000 1.366 488 I HN 0.315 8.399 8.210 -0.211 0.000 0.467 489 Y N 4.207 124.544 120.300 0.062 0.000 2.536 489 Y HA 0.345 5.091 4.550 0.079 -0.148 0.347 489 Y C -0.308 175.645 175.900 0.089 0.000 1.000 489 Y CA -1.805 56.339 58.100 0.073 0.000 1.051 489 Y CB 3.564 42.062 38.460 0.062 0.000 1.259 489 Y HN 1.088 9.415 8.280 0.263 0.111 0.468 490 V N 1.572 121.632 119.914 0.243 0.000 2.529 490 V HA -0.233 4.149 4.120 0.251 -0.111 0.292 490 V C 0.338 176.543 176.094 0.186 0.000 1.028 490 V CA 2.133 64.564 62.300 0.218 0.000 1.074 490 V CB -0.530 31.391 31.823 0.163 0.000 0.958 490 V HN 0.743 9.074 8.190 0.235 0.000 0.481 491 K N 8.359 128.859 120.400 0.166 0.000 2.211 491 K HA -0.113 4.272 4.320 0.109 0.000 0.201 491 K C -0.474 176.186 176.600 0.100 0.000 1.052 491 K CA 1.287 57.644 56.287 0.117 0.000 0.973 491 K CB 0.773 33.328 32.500 0.091 0.000 0.766 491 K HN 0.716 9.017 8.250 0.184 0.060 0.466 492 N N -2.024 116.749 118.700 0.122 0.000 2.516 492 N HA 0.026 4.814 4.740 0.081 0.000 0.268 492 N C -2.539 173.055 175.510 0.139 0.000 1.096 492 N CA -0.032 53.079 53.050 0.101 0.000 0.954 492 N CB 2.400 40.931 38.487 0.074 0.000 1.676 492 N HN -0.642 7.836 8.380 0.163 0.000 0.490 493 I N 3.932 124.565 120.570 0.106 0.000 2.359 493 I HA 0.161 4.548 4.170 0.172 -0.113 0.284 493 I C -0.575 175.591 176.117 0.082 0.000 1.018 493 I CA -2.389 58.976 61.300 0.109 0.000 1.173 493 I CB -0.616 37.418 38.000 0.057 0.000 1.326 493 I HN 0.243 8.499 8.210 0.078 0.000 0.462 494 L N 8.338 129.617 121.223 0.094 0.000 2.426 494 L HA 0.167 4.539 4.340 0.053 0.000 0.271 494 L C -1.516 175.384 176.870 0.051 0.000 1.169 494 L CA -1.583 53.296 54.840 0.064 0.000 0.836 494 L CB -0.613 41.482 42.059 0.059 0.000 1.112 494 L HN 0.354 8.662 8.230 0.131 0.000 0.465 495 P HA -0.217 4.218 4.420 0.026 0.000 0.218 495 P C -1.001 176.316 177.300 0.028 0.000 1.146 495 P CA 1.565 64.681 63.100 0.028 0.000 0.820 495 P CB 0.316 32.029 31.700 0.022 0.000 0.778 496 R N -1.916 118.603 120.500 0.032 0.000 2.670 496 R HA 0.157 4.513 4.340 0.028 0.000 0.289 496 R C -1.119 175.207 176.300 0.043 0.000 0.965 496 R CA -0.841 55.277 56.100 0.031 0.000 0.899 496 R CB 1.983 32.297 30.300 0.024 0.000 1.173 496 R HN -0.348 7.907 8.270 0.034 0.035 0.456 497 G N -0.367 108.460 108.800 0.045 0.000 2.347 497 G HA2 -0.162 3.830 3.960 0.053 0.000 0.321 497 G HA3 -0.162 3.847 3.960 0.081 0.000 0.321 497 G C -1.290 173.648 174.900 0.063 0.000 1.412 497 G CA -0.487 44.650 45.100 0.062 0.000 0.990 497 G HN -0.348 7.963 8.290 0.036 0.000 0.637 498 A N 0.794 123.661 122.820 0.078 0.000 1.877 498 A HA -0.196 4.149 4.320 0.042 0.000 0.216 498 A C 1.441 179.053 177.584 0.047 0.000 1.186 498 A CA 3.121 55.196 52.037 0.063 0.000 0.620 498 A CB -0.052 18.995 19.000 0.078 0.000 0.822 498 A HN 0.206 8.411 8.150 0.091 0.000 0.443 499 A N -1.562 121.305 122.820 0.078 0.000 1.883 499 A HA -0.320 3.937 4.320 -0.104 0.000 0.217 499 A C 1.802 179.368 177.584 -0.031 0.000 1.186 499 A CA 3.239 55.259 52.037 -0.028 0.000 0.624 499 A CB -0.903 18.073 19.000 -0.040 0.000 0.822 499 A HN 0.212 8.459 8.150 0.162 0.000 0.444 500 I N -3.709 116.871 120.570 0.016 0.000 2.439 500 I HA -0.266 3.900 4.170 -0.008 0.000 0.251 500 I C 1.435 177.552 176.117 0.001 0.000 1.139 500 I CA 1.976 63.281 61.300 0.008 0.000 1.438 500 I CB 0.096 38.112 38.000 0.026 0.000 1.085 500 I HN -0.523 7.718 8.210 0.051 0.000 0.427 501 Q N -1.822 117.982 119.800 0.008 0.000 2.167 501 Q HA -0.306 4.037 4.340 0.004 0.000 0.202 501 Q C 1.857 177.853 176.000 -0.006 0.000 0.970 501 Q CA 2.110 57.916 55.803 0.004 0.000 0.855 501 Q CB -0.547 28.198 28.738 0.011 0.000 0.911 501 Q HN -0.551 7.627 8.270 0.018 0.102 0.438 502 D N -2.368 118.023 120.400 -0.015 0.000 2.103 502 D HA -0.187 4.443 4.640 -0.018 0.000 0.199 502 D C 1.223 177.505 176.300 -0.030 0.000 0.978 502 D CA 1.298 55.283 54.000 -0.025 0.000 0.829 502 D CB 1.612 42.389 40.800 -0.038 0.000 0.981 502 D HN -0.394 7.956 8.370 -0.014 0.012 0.464 503 G N -0.988 107.789 108.800 -0.037 0.000 2.253 503 G HA2 -0.433 3.509 3.960 -0.031 0.000 0.251 503 G HA3 -0.433 3.512 3.960 -0.026 0.000 0.251 503 G C 0.709 175.583 174.900 -0.044 0.000 0.998 503 G CA 0.271 45.350 45.100 -0.034 0.000 0.621 503 G HN -0.224 8.040 8.290 -0.043 0.000 0.524 504 R N -0.807 119.660 120.500 -0.054 0.000 2.153 504 R HA -0.134 4.177 4.340 -0.047 0.000 0.218 504 R C -0.368 175.886 176.300 -0.077 0.000 1.072 504 R CA 0.934 57.000 56.100 -0.058 0.000 0.990 504 R CB 0.535 30.803 30.300 -0.054 0.000 0.889 504 R HN -0.365 8.065 8.270 -0.054 -0.193 0.452 505 L N -0.521 120.635 121.223 -0.111 0.000 2.265 505 L HA 0.044 4.301 4.340 -0.138 0.000 0.288 505 L C -1.722 175.073 176.870 -0.125 0.000 1.058 505 L CA -0.415 54.327 54.840 -0.163 0.000 0.809 505 L CB 0.401 42.273 42.059 -0.311 0.000 1.179 505 L HN -0.462 7.677 8.230 -0.110 0.025 0.429 506 K N 4.205 124.557 120.400 -0.080 0.000 2.409 506 K HA 0.229 4.529 4.320 -0.034 0.000 0.252 506 K C -1.493 175.110 176.600 0.004 0.000 1.036 506 K CA -2.469 53.799 56.287 -0.032 0.000 0.871 506 K CB 3.977 36.469 32.500 -0.014 0.000 1.374 506 K HN -0.551 7.800 8.250 -0.072 -0.144 0.459 507 A N -0.133 122.706 122.820 0.032 0.000 2.409 507 A HA -0.089 4.372 4.320 0.087 -0.089 0.267 507 A C 0.375 178.003 177.584 0.073 0.000 1.127 507 A CA 1.161 53.237 52.037 0.065 0.000 0.795 507 A CB -1.166 17.869 19.000 0.059 0.000 1.061 507 A HN 0.324 8.488 8.150 0.023 0.000 0.502 508 G N 4.258 113.131 108.800 0.122 0.000 2.218 508 G HA2 -0.309 3.734 3.960 0.139 0.000 0.216 508 G HA3 -0.309 3.698 3.960 0.078 0.000 0.216 508 G C -0.845 174.210 174.900 0.258 0.000 0.994 508 G CA -0.440 44.746 45.100 0.142 0.000 0.637 508 G HN 0.150 8.531 8.290 0.151 0.000 0.505 509 D N 1.961 122.476 120.400 0.192 0.000 2.345 509 D HA -0.041 4.731 4.640 0.220 0.000 0.247 509 D C -1.451 174.965 176.300 0.194 0.000 1.108 509 D CA 1.415 55.522 54.000 0.179 0.000 0.894 509 D CB 1.160 41.997 40.800 0.062 0.000 1.203 509 D HN -0.699 7.680 8.370 0.128 0.067 0.430 510 R N 3.059 123.644 120.500 0.141 0.000 2.254 510 R HA 0.270 4.525 4.340 -0.370 -0.138 0.318 510 R C -1.152 175.103 176.300 -0.074 0.000 1.031 510 R CA -0.524 55.481 56.100 -0.159 0.000 0.905 510 R CB 1.698 31.812 30.300 -0.310 0.000 1.050 510 R HN 0.245 8.638 8.270 0.204 0.000 0.456 511 L N 6.730 127.887 121.223 -0.111 0.000 2.361 511 L HA -0.005 4.339 4.340 0.006 0.000 0.278 511 L C -1.834 175.003 176.870 -0.054 0.000 1.113 511 L CA 0.385 55.207 54.840 -0.030 0.000 0.849 511 L CB 0.526 42.596 42.059 0.019 0.000 1.155 511 L HN 0.296 8.413 8.230 -0.189 0.000 0.452 512 I N 5.196 125.759 120.570 -0.013 0.000 3.136 512 I HA 0.135 4.269 4.170 -0.061 0.000 0.262 512 I C -0.701 175.409 176.117 -0.011 0.000 1.132 512 I CA 0.042 61.328 61.300 -0.022 0.000 1.450 512 I CB 1.301 39.309 38.000 0.014 0.000 1.315 512 I HN 0.929 9.147 8.210 0.014 0.000 0.460 513 E N -4.197 116.009 120.200 0.009 0.000 2.437 513 E HA 0.367 4.721 4.350 0.007 0.000 0.280 513 E C -2.607 174.008 176.600 0.023 0.000 1.044 513 E CA -1.396 55.011 56.400 0.012 0.000 0.826 513 E CB 3.270 32.974 29.700 0.008 0.000 1.358 513 E HN -0.172 8.200 8.360 0.019 0.000 0.459 514 V N 0.216 120.144 119.914 0.023 0.000 2.638 514 V HA 0.507 4.771 4.120 0.035 -0.123 0.306 514 V C -0.988 175.120 176.094 0.022 0.000 1.052 514 V CA -2.113 60.205 62.300 0.030 0.000 0.885 514 V CB 2.695 34.541 31.823 0.037 0.000 0.999 514 V HN -0.499 7.701 8.190 0.017 0.000 0.424 515 N N 9.223 127.936 118.700 0.023 0.000 2.732 515 N HA -0.438 4.313 4.740 0.018 0.000 0.250 515 N C -0.488 175.031 175.510 0.014 0.000 1.097 515 N CA 1.305 54.365 53.050 0.018 0.000 0.812 515 N CB -0.774 37.722 38.487 0.017 0.000 1.148 515 N HN 1.158 9.554 8.380 0.026 0.000 0.572 516 G N -5.772 103.036 108.800 0.014 0.000 2.179 516 G HA2 -0.425 3.760 3.960 0.012 0.000 0.220 516 G HA3 -0.425 3.541 3.960 0.010 0.000 0.220 516 G C -0.701 174.204 174.900 0.009 0.000 0.990 516 G CA -0.024 45.082 45.100 0.011 0.000 0.646 516 G HN -0.330 8.139 8.290 0.016 -0.170 0.517 517 V N 3.449 123.368 119.914 0.009 0.000 2.364 517 V HA -0.028 4.094 4.120 0.004 0.000 0.272 517 V C -1.177 174.919 176.094 0.003 0.000 1.036 517 V CA -0.331 61.972 62.300 0.005 0.000 0.880 517 V CB 0.633 32.459 31.823 0.005 0.000 0.991 517 V HN -0.155 7.872 8.190 0.011 0.169 0.460 518 D N 7.110 127.510 120.400 -0.001 0.000 2.383 518 D HA -0.068 4.568 4.640 -0.005 0.000 0.252 518 D C -0.036 176.258 176.300 -0.010 0.000 1.166 518 D CA 1.096 55.092 54.000 -0.006 0.000 0.879 518 D CB 0.992 41.786 40.800 -0.009 0.000 1.164 518 D HN 0.386 8.756 8.370 -0.001 0.000 0.462 519 L N 0.417 121.631 121.223 -0.014 0.000 3.386 519 L HA 0.496 4.827 4.340 -0.015 0.000 0.307 519 L C 0.266 177.120 176.870 -0.028 0.000 1.235 519 L CA 0.419 55.249 54.840 -0.016 0.000 1.056 519 L CB 0.199 42.253 42.059 -0.009 0.000 1.453 519 L HN -0.358 7.863 8.230 -0.016 0.000 0.615 520 A N 1.237 124.033 122.820 -0.038 0.000 2.209 520 A HA 0.011 4.292 4.320 -0.066 0.000 0.212 520 A C 0.148 177.700 177.584 -0.053 0.000 1.158 520 A CA 1.737 53.738 52.037 -0.059 0.000 0.742 520 A CB -0.556 18.396 19.000 -0.080 0.000 0.790 520 A HN -0.135 8.106 8.150 -0.034 -0.111 0.472 521 G N -4.173 104.604 108.800 -0.038 0.000 3.393 521 G HA2 0.152 4.091 3.960 -0.036 0.000 0.255 521 G HA3 0.152 4.095 3.960 -0.028 0.000 0.255 521 G C -0.396 174.490 174.900 -0.024 0.000 1.097 521 G CA -0.715 44.366 45.100 -0.032 0.000 0.780 521 G HN -0.241 7.959 8.290 -0.033 0.071 0.540 522 K N 0.256 120.642 120.400 -0.023 0.000 2.087 522 K HA 0.255 4.566 4.320 -0.014 0.000 0.255 522 K C -0.398 176.192 176.600 -0.016 0.000 0.988 522 K CA -2.075 54.202 56.287 -0.017 0.000 0.915 522 K CB 1.178 33.670 32.500 -0.014 0.000 1.043 522 K HN -0.495 7.551 8.250 -0.027 0.187 0.457 523 S N 0.263 115.957 115.700 -0.011 0.000 2.585 523 S HA -0.061 4.492 4.470 -0.008 -0.087 0.273 523 S C 1.236 175.832 174.600 -0.006 0.000 1.339 523 S CA 0.317 58.513 58.200 -0.007 0.000 1.028 523 S CB 0.337 63.534 63.200 -0.005 0.000 0.906 523 S HN 0.099 8.404 8.310 -0.009 0.000 0.528 524 Q N 4.816 124.615 119.800 -0.002 0.000 2.181 524 Q HA -0.342 3.997 4.340 -0.001 0.000 0.205 524 Q C 1.724 177.725 176.000 0.002 0.000 0.980 524 Q CA 3.096 58.900 55.803 0.003 0.000 0.862 524 Q CB -0.454 28.292 28.738 0.013 0.000 0.905 524 Q HN 0.755 9.025 8.270 0.000 0.000 0.429 525 E N -0.197 120.004 120.200 0.001 0.000 2.106 525 E HA -0.356 3.994 4.350 0.001 0.000 0.192 525 E C 2.120 178.718 176.600 -0.003 0.000 0.984 525 E CA 2.902 59.301 56.400 -0.001 0.000 0.806 525 E CB -0.356 29.343 29.700 -0.001 0.000 0.750 525 E HN 0.279 8.614 8.360 0.001 0.025 0.458 526 E N -1.297 118.901 120.200 -0.004 0.000 2.051 526 E HA -0.263 4.084 4.350 -0.005 0.000 0.192 526 E C 2.705 179.302 176.600 -0.005 0.000 0.991 526 E CA 2.704 59.101 56.400 -0.005 0.000 0.799 526 E CB -0.278 29.418 29.700 -0.006 0.000 0.748 526 E HN -0.517 7.732 8.360 -0.004 0.109 0.449 527 V N -3.803 116.108 119.914 -0.005 0.000 2.548 527 V HA -0.268 3.850 4.120 -0.003 0.000 0.249 527 V C 1.985 178.077 176.094 -0.003 0.000 1.055 527 V CA 3.724 66.021 62.300 -0.004 0.000 1.065 527 V CB -0.302 31.517 31.823 -0.006 0.000 0.681 527 V HN -0.503 7.683 8.190 -0.006 0.000 0.462 528 V N 1.522 121.434 119.914 -0.004 0.000 2.407 528 V HA -0.449 3.666 4.120 -0.009 0.000 0.248 528 V C 2.105 178.189 176.094 -0.016 0.000 1.055 528 V CA 4.000 66.296 62.300 -0.008 0.000 1.049 528 V CB -1.489 30.332 31.823 -0.003 0.000 0.662 528 V HN 0.358 8.547 8.190 -0.002 0.000 0.455 529 S N 0.413 116.106 115.700 -0.012 0.000 2.368 529 S HA -0.268 4.192 4.470 -0.016 0.000 0.224 529 S C 2.513 177.103 174.600 -0.016 0.000 1.029 529 S CA 3.817 62.009 58.200 -0.014 0.000 0.988 529 S CB -0.253 62.941 63.200 -0.010 0.000 0.838 529 S HN -0.394 7.825 8.310 -0.008 0.086 0.462 530 L N 1.205 122.421 121.223 -0.012 0.000 1.989 530 L HA -0.372 3.963 4.340 -0.008 0.000 0.211 530 L C 2.343 179.202 176.870 -0.019 0.000 1.071 530 L CA 2.993 57.827 54.840 -0.010 0.000 0.749 530 L CB -0.342 41.716 42.059 -0.001 0.000 0.890 530 L HN -0.142 7.999 8.230 -0.009 0.084 0.431 531 L N -2.419 118.786 121.223 -0.029 0.000 2.056 531 L HA -0.320 3.984 4.340 -0.059 0.000 0.207 531 L C 2.711 179.531 176.870 -0.083 0.000 1.078 531 L CA 2.962 57.762 54.840 -0.066 0.000 0.749 531 L CB -1.481 40.525 42.059 -0.089 0.000 0.901 531 L HN -0.346 7.871 8.230 -0.021 0.000 0.433 532 R N -1.703 118.759 120.500 -0.062 0.000 2.115 532 R HA -0.181 4.114 4.340 -0.074 0.000 0.230 532 R C 2.558 178.832 176.300 -0.044 0.000 1.111 532 R CA 1.116 57.182 56.100 -0.057 0.000 0.976 532 R CB -0.982 29.294 30.300 -0.041 0.000 0.870 532 R HN 0.126 8.366 8.270 -0.048 0.000 0.445 533 S N -0.498 115.182 115.700 -0.033 0.000 2.356 533 S HA -0.158 4.299 4.470 -0.021 0.000 0.223 533 S C 0.011 174.595 174.600 -0.025 0.000 1.032 533 S CA 2.543 60.729 58.200 -0.024 0.000 1.005 533 S CB 0.537 63.727 63.200 -0.016 0.000 0.867 533 S HN -0.038 8.133 8.310 -0.032 0.120 0.449 534 T N 0.898 115.434 114.554 -0.030 0.000 1.803 534 T HA -0.294 4.037 4.350 -0.032 0.000 0.613 534 T C -0.905 173.787 174.700 -0.013 0.000 0.923 534 T CA 1.558 63.640 62.100 -0.029 0.000 3.257 534 T CB -1.012 67.831 68.868 -0.041 0.000 1.901 534 T HN -0.628 7.592 8.240 -0.032 0.000 0.423 535 K N 5.138 125.536 120.400 -0.004 0.000 2.258 535 K HA 0.052 4.372 4.320 0.000 0.000 0.264 535 K C 0.334 176.937 176.600 0.005 0.000 1.007 535 K CA 0.188 56.476 56.287 0.003 0.000 0.941 535 K CB 0.920 33.425 32.500 0.009 0.000 0.966 535 K HN 0.116 8.365 8.250 -0.002 0.000 0.480 536 M N -1.905 117.698 119.600 0.005 0.000 2.911 536 M HA 0.385 4.870 4.480 0.007 0.000 0.381 536 M C -0.242 176.063 176.300 0.008 0.000 1.287 536 M CA -0.099 55.205 55.300 0.006 0.000 0.858 536 M CB -0.262 32.339 32.600 0.003 0.000 1.385 536 M HN 0.177 8.470 8.290 0.005 0.000 0.504 537 E N 1.392 121.598 120.200 0.010 0.000 2.107 537 E HA -0.165 4.190 4.350 0.008 0.000 0.191 537 E C 0.082 176.689 176.600 0.011 0.000 0.982 537 E CA 1.031 57.437 56.400 0.010 0.000 0.809 537 E CB 0.225 29.931 29.700 0.011 0.000 0.756 537 E HN 0.118 8.485 8.360 0.012 0.000 0.459 538 G N -1.909 106.900 108.800 0.015 0.000 4.142 538 G HA2 -0.054 3.916 3.960 0.015 0.000 0.131 538 G HA3 -0.054 3.915 3.960 0.014 0.000 0.131 538 G C -1.601 173.313 174.900 0.022 0.000 2.153 538 G CA -0.299 44.810 45.100 0.016 0.000 0.993 538 G HN 0.038 8.338 8.290 0.017 0.000 0.294 539 T N 1.065 115.632 114.554 0.023 0.000 2.867 539 T HA 0.719 5.220 4.350 0.034 -0.130 0.282 539 T C -0.242 174.478 174.700 0.034 0.000 1.000 539 T CA -1.735 60.382 62.100 0.029 0.000 1.042 539 T CB 1.832 70.713 68.868 0.022 0.000 0.973 539 T HN -0.368 7.883 8.240 0.019 0.000 0.465 540 V N 4.454 124.397 119.914 0.047 0.000 2.384 540 V HA 0.261 4.407 4.120 0.043 0.000 0.287 540 V C -1.096 175.029 176.094 0.052 0.000 1.020 540 V CA -1.476 60.857 62.300 0.055 0.000 0.850 540 V CB 2.100 33.972 31.823 0.082 0.000 0.987 540 V HN 1.019 9.120 8.190 0.055 0.122 0.436 541 S N 8.683 124.407 115.700 0.039 0.000 2.410 541 S HA 0.311 4.971 4.470 0.024 -0.176 0.304 541 S C -1.157 173.464 174.600 0.035 0.000 1.095 541 S CA 0.046 58.263 58.200 0.029 0.000 1.089 541 S CB 0.206 63.418 63.200 0.020 0.000 0.968 541 S HN 0.637 8.968 8.310 0.036 0.000 0.480 542 L N 4.979 126.221 121.223 0.032 0.000 2.329 542 L HA 0.489 4.959 4.340 0.044 -0.103 0.279 542 L C -1.816 175.062 176.870 0.013 0.000 1.014 542 L CA -0.708 54.154 54.840 0.036 0.000 0.814 542 L CB 2.623 44.721 42.059 0.065 0.000 1.257 542 L HN 1.071 9.208 8.230 0.019 0.105 0.424 543 L N 3.813 125.049 121.223 0.021 0.000 2.305 543 L HA 0.980 5.547 4.340 0.012 -0.220 0.284 543 L C -1.853 175.036 176.870 0.032 0.000 1.013 543 L CA -1.731 53.122 54.840 0.022 0.000 0.819 543 L CB 2.551 44.627 42.059 0.028 0.000 1.227 543 L HN 1.041 9.175 8.230 0.029 0.113 0.417 544 V N 1.766 121.698 119.914 0.031 0.000 3.019 544 V HA 0.969 5.251 4.120 0.058 -0.126 0.317 544 V C -2.630 173.535 176.094 0.119 0.000 1.094 544 V CA -3.435 58.897 62.300 0.053 0.000 1.000 544 V CB 3.499 35.328 31.823 0.010 0.000 1.060 544 V HN 1.116 9.211 8.190 0.015 0.104 0.443 545 F N 3.290 123.225 119.950 -0.025 0.000 2.402 545 F HA 0.712 5.392 4.527 -0.002 -0.153 0.355 545 F C -1.954 173.859 175.800 0.023 0.000 1.123 545 F CA -2.681 55.317 58.000 -0.004 0.000 1.021 545 F CB 3.753 42.747 39.000 -0.009 0.000 1.160 545 F HN 1.028 9.329 8.300 0.204 0.121 0.451 546 R N 7.591 127.886 120.500 -0.342 0.000 2.229 546 R HA 0.544 4.965 4.340 -0.065 -0.120 0.328 546 R C -1.548 174.507 176.300 -0.408 0.000 1.009 546 R CA -2.293 53.665 56.100 -0.237 0.000 0.864 546 R CB 1.255 31.462 30.300 -0.154 0.000 1.085 546 R HN 0.781 8.781 8.270 -0.451 0.000 0.453 547 Q N 3.389 123.099 119.800 -0.150 0.000 2.323 547 Q HA 0.254 4.465 4.340 -0.215 0.000 0.271 547 Q C -1.360 174.648 176.000 0.014 0.000 1.048 547 Q CA -0.848 54.907 55.803 -0.080 0.000 0.792 547 Q CB 3.590 32.445 28.738 0.195 0.000 1.280 547 Q HN 0.400 8.664 8.270 -0.010 0.000 0.441 548 E N 5.574 125.773 120.200 -0.001 0.000 2.081 548 E HA 0.051 4.417 4.350 0.026 0.000 0.276 548 E C -1.240 175.386 176.600 0.044 0.000 0.950 548 E CA -0.951 55.459 56.400 0.016 0.000 0.776 548 E CB 0.835 30.529 29.700 -0.011 0.000 1.094 548 E HN 0.306 8.647 8.360 -0.032 0.000 0.402 549 E N 5.515 125.760 120.200 0.076 0.000 2.217 549 E HA -0.069 4.371 4.350 0.150 0.000 0.279 549 E C -0.390 176.239 176.600 0.047 0.000 1.068 549 E CA -0.425 56.046 56.400 0.119 0.000 0.882 549 E CB 0.334 30.136 29.700 0.170 0.000 1.039 549 E HN 0.379 8.782 8.360 0.071 0.000 0.418 550 A N 6.171 128.939 122.820 -0.085 0.000 2.302 550 A HA 0.134 4.391 4.320 -0.104 0.000 0.219 550 A C -0.707 176.669 177.584 -0.347 0.000 1.243 550 A CA 0.488 52.386 52.037 -0.230 0.000 0.856 550 A CB 0.287 19.090 19.000 -0.328 0.000 0.893 550 A HN 0.409 8.503 8.150 -0.094 0.000 0.491 551 F N -1.974 117.984 119.950 0.013 0.000 2.432 551 F HA 0.241 4.711 4.527 -0.095 0.000 0.329 551 F C -0.158 175.649 175.800 0.011 0.000 1.076 551 F CA -0.951 57.023 58.000 -0.043 0.000 1.018 551 F CB 1.649 40.614 39.000 -0.059 0.000 1.201 551 F HN -0.501 7.771 8.300 0.127 0.104 0.489 552 H N -0.178 119.014 119.070 0.203 0.000 2.747 552 H HA 0.421 5.034 4.556 0.095 0.000 0.371 552 H C -2.302 173.080 175.328 0.090 0.000 1.161 552 H CA -2.966 53.146 56.048 0.108 0.000 1.167 552 H CB 0.173 29.972 29.762 0.062 0.000 1.732 552 H HN -0.076 8.091 8.280 -0.189 0.000 0.544 553 P HA -0.016 4.451 4.420 0.078 0.000 0.269 553 P C -0.989 176.426 177.300 0.192 0.000 1.215 553 P CA -0.418 62.764 63.100 0.135 0.000 0.780 553 P CB 0.550 32.305 31.700 0.092 0.000 0.898 554 R N 0.691 121.258 120.500 0.111 0.000 2.459 554 R HA 0.094 4.536 4.340 0.170 0.000 0.281 554 R C 1.497 177.845 176.300 0.080 0.000 1.050 554 R CA -0.569 55.596 56.100 0.108 0.000 1.055 554 R CB 0.565 30.898 30.300 0.054 0.000 1.045 554 R HN 0.037 8.347 8.270 0.066 0.000 0.495 555 E N 2.322 122.567 120.200 0.075 0.000 2.077 555 E HA -0.186 4.188 4.350 0.040 0.000 0.193 555 E C 0.083 176.702 176.600 0.031 0.000 0.989 555 E CA 1.950 58.377 56.400 0.044 0.000 0.800 555 E CB 0.648 30.369 29.700 0.035 0.000 0.746 555 E HN 0.260 8.676 8.360 0.093 0.000 0.452 556 M N -4.721 114.898 119.600 0.030 0.000 2.465 556 M HA 0.135 4.627 4.480 0.019 0.000 0.284 556 M C -1.858 174.453 176.300 0.019 0.000 1.212 556 M CA -0.165 55.148 55.300 0.021 0.000 0.910 556 M CB 2.014 34.624 32.600 0.016 0.000 1.725 556 M HN -0.810 7.502 8.290 0.037 0.000 0.477 557 N N 2.872 121.579 118.700 0.013 0.000 2.483 557 N HA 0.280 5.026 4.740 0.010 0.000 0.267 557 N C -1.093 174.420 175.510 0.006 0.000 0.998 557 N CA 0.210 53.265 53.050 0.008 0.000 0.918 557 N CB 1.234 39.724 38.487 0.004 0.000 1.215 557 N HN 0.178 8.565 8.380 0.011 0.000 0.500 558 A N 0.000 122.823 122.820 0.005 0.000 2.254 558 A HA 0.000 4.322 4.320 0.004 0.000 0.244 558 A CA 0.000 52.039 52.037 0.004 0.000 0.836 558 A CB 0.000 19.003 19.000 0.005 0.000 0.831 558 A HN 0.000 8.154 8.150 0.007 0.000 0.486