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 1kum_1_A DATA FIRST_RESID 509 DATA SEQUENCE cTTPTAVAVT FDLTATTTYG ENIYLVGSIS QLGDWETSDG IALSADKYTS DATA SEQUENCE SDPLWYVTVT LPAGESFEYK FIRIESDDSV EWESDPNREY TVPQAcGTST DATA SEQUENCE ATVTDTWR 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 509 c HA 0.000 4.574 4.570 0.006 0.000 0.325 509 c C 0.000 174.095 174.090 0.009 0.000 1.270 509 c CA 0.000 56.333 56.329 0.007 0.000 1.963 509 c CB 0.000 42.515 42.510 0.009 0.000 2.134 510 T N 6.348 120.908 114.554 0.009 0.000 3.332 510 T HA 0.067 4.423 4.350 0.010 0.000 0.367 510 T C -0.083 174.626 174.700 0.016 0.000 1.244 510 T CA -0.474 61.632 62.100 0.011 0.000 0.977 510 T CB 0.569 69.442 68.868 0.009 0.000 1.784 510 T HN 0.090 8.334 8.240 0.008 0.000 0.553 511 T N 2.314 116.879 114.554 0.019 0.000 2.738 511 T HA -0.050 4.316 4.350 0.026 0.000 0.277 511 T C 0.111 174.829 174.700 0.031 0.000 0.981 511 T CA -1.123 60.993 62.100 0.027 0.000 1.211 511 T CB 0.687 69.574 68.868 0.031 0.000 0.932 511 T HN 0.060 8.310 8.240 0.017 0.000 0.522 512 P HA 0.072 4.511 4.420 0.031 0.000 0.236 512 P C -0.218 177.111 177.300 0.048 0.000 1.177 512 P CA 1.152 64.272 63.100 0.034 0.000 0.773 512 P CB 0.541 32.258 31.700 0.028 0.000 0.878 513 T N -4.011 110.576 114.554 0.056 0.000 3.065 513 T HA -0.114 4.282 4.350 0.078 0.000 0.252 513 T C -1.275 173.488 174.700 0.106 0.000 1.099 513 T CA -0.404 61.743 62.100 0.079 0.000 1.063 513 T CB -0.199 68.715 68.868 0.077 0.000 0.948 513 T HN -0.494 7.721 8.240 0.049 0.054 0.506 514 A N 0.287 123.155 122.820 0.080 0.000 2.305 514 A HA 0.253 4.821 4.320 0.098 -0.189 0.322 514 A C -1.605 176.016 177.584 0.061 0.000 1.187 514 A CA -0.963 51.118 52.037 0.072 0.000 0.825 514 A CB 2.282 21.307 19.000 0.041 0.000 1.164 514 A HN -0.749 7.266 8.150 0.061 0.172 0.498 515 V N 1.313 121.264 119.914 0.063 0.000 2.656 515 V HA 0.165 4.307 4.120 0.038 0.000 0.307 515 V C -1.492 174.590 176.094 -0.020 0.000 1.051 515 V CA -2.087 60.246 62.300 0.054 0.000 0.893 515 V CB 3.411 35.322 31.823 0.148 0.000 0.999 515 V HN 0.107 8.232 8.190 0.060 0.100 0.426 516 A N 7.410 130.195 122.820 -0.058 0.000 2.404 516 A HA 0.011 4.266 4.320 -0.109 0.000 0.273 516 A C -1.785 175.643 177.584 -0.258 0.000 1.144 516 A CA -0.302 51.661 52.037 -0.124 0.000 0.806 516 A CB 0.534 19.475 19.000 -0.099 0.000 1.080 516 A HN 0.268 8.289 8.150 -0.036 0.108 0.509 517 V N 4.571 124.241 119.914 -0.407 0.000 2.409 517 V HA 0.257 3.980 4.120 -0.721 -0.036 0.291 517 V C -0.938 174.489 176.094 -1.110 0.000 1.020 517 V CA -2.191 59.633 62.300 -0.793 0.000 0.848 517 V CB 1.298 32.521 31.823 -1.000 0.000 0.990 517 V HN -0.211 7.802 8.190 -0.294 0.000 0.430 518 T N 5.915 119.968 114.554 -0.835 0.000 2.743 518 T HA 0.365 4.619 4.350 -0.662 -0.301 0.293 518 T C -0.320 173.972 174.700 -0.680 0.000 0.945 518 T CA -1.913 59.774 62.100 -0.688 0.000 1.030 518 T CB 0.043 68.663 68.868 -0.414 0.000 0.912 518 T HN -0.196 7.663 8.240 -0.634 0.000 0.483 519 F N 5.436 125.451 119.950 0.107 0.000 2.350 519 F HA 0.610 5.500 4.527 0.111 -0.297 0.365 519 F C -0.085 175.865 175.800 0.249 0.000 1.122 519 F CA -1.978 56.111 58.000 0.148 0.000 1.139 519 F CB 0.087 39.175 39.000 0.147 0.000 1.220 519 F HN 0.517 8.539 8.300 -0.393 0.043 0.499 520 D N 2.409 123.015 120.400 0.342 0.000 2.168 520 D HA 0.381 5.589 4.640 0.530 -0.250 0.246 520 D C -1.147 175.328 176.300 0.292 0.000 1.050 520 D CA -1.017 53.219 54.000 0.394 0.000 0.857 520 D CB 2.208 43.208 40.800 0.333 0.000 1.169 520 D HN 0.467 8.978 8.370 0.234 0.000 0.453 521 L N 1.427 122.837 121.223 0.311 0.000 2.289 521 L HA 0.909 5.737 4.340 0.127 -0.412 0.285 521 L C 0.707 177.645 176.870 0.114 0.000 1.049 521 L CA -1.939 53.010 54.840 0.181 0.000 0.804 521 L CB 2.292 44.409 42.059 0.097 0.000 1.195 521 L HN 0.392 8.861 8.230 0.438 0.024 0.428 522 T N 4.448 119.035 114.554 0.056 0.000 3.151 522 T HA 0.470 5.084 4.350 -0.037 -0.287 0.332 522 T C -1.070 173.612 174.700 -0.029 0.000 1.245 522 T CA -1.834 60.264 62.100 -0.004 0.000 1.019 522 T CB -1.329 67.549 68.868 0.016 0.000 1.109 522 T HN -0.187 8.088 8.240 0.059 0.000 0.621 523 A N 5.377 128.107 122.820 -0.150 0.000 2.509 523 A HA 0.160 4.504 4.320 0.041 0.000 0.282 523 A C -1.967 175.385 177.584 -0.386 0.000 1.054 523 A CA 0.048 52.039 52.037 -0.077 0.000 0.820 523 A CB 2.440 21.526 19.000 0.143 0.000 1.333 523 A HN -0.457 7.510 8.150 -0.304 0.000 0.409 524 T N 1.449 115.949 114.554 -0.090 0.000 3.332 524 T HA 0.041 4.479 4.350 0.147 0.000 0.246 524 T C -0.130 174.818 174.700 0.413 0.000 0.943 524 T CA -1.636 60.561 62.100 0.161 0.000 0.922 524 T CB -1.145 67.825 68.868 0.170 0.000 1.086 524 T HN 0.128 8.376 8.240 0.013 0.000 0.590 525 T N 3.170 117.997 114.554 0.456 0.000 2.785 525 T HA -0.185 4.364 4.350 0.332 0.000 0.341 525 T C -0.311 174.592 174.700 0.339 0.000 1.093 525 T CA 2.370 64.703 62.100 0.389 0.000 1.103 525 T CB 0.474 69.525 68.868 0.304 0.000 1.011 525 T HN -0.930 7.389 8.240 0.334 0.121 0.549 526 T N 0.618 115.325 114.554 0.255 0.000 3.192 526 T HA 0.088 4.495 4.350 0.094 0.000 0.295 526 T C -1.133 173.659 174.700 0.154 0.000 0.947 526 T CA -0.861 61.332 62.100 0.156 0.000 0.916 526 T CB 0.504 69.450 68.868 0.130 0.000 1.169 526 T HN 0.274 8.684 8.240 0.283 0.000 0.540 527 Y N 1.650 122.003 120.300 0.089 0.000 2.344 527 Y HA 0.044 4.630 4.550 0.060 0.000 0.330 527 Y C 0.457 176.389 175.900 0.054 0.000 1.330 527 Y CA -0.571 57.573 58.100 0.074 0.000 1.479 527 Y CB 0.958 39.480 38.460 0.103 0.000 1.428 527 Y HN -0.691 7.796 8.280 0.346 0.000 0.544 528 G N 0.134 108.741 108.800 -0.323 0.000 3.262 528 G HA2 0.131 4.050 3.960 -0.069 0.000 0.228 528 G HA3 0.131 3.959 3.960 -0.221 0.000 0.228 528 G C -1.451 173.545 174.900 0.161 0.000 1.197 528 G CA -0.279 44.759 45.100 -0.102 0.000 0.819 528 G HN 0.183 7.631 8.290 -1.402 0.000 0.531 529 E N -1.591 118.830 120.200 0.368 0.000 2.855 529 E HA -0.163 4.344 4.350 0.262 0.000 0.259 529 E C -1.231 175.472 176.600 0.173 0.000 1.390 529 E CA -0.936 55.626 56.400 0.271 0.000 1.069 529 E CB 0.892 30.738 29.700 0.242 0.000 1.172 529 E HN -0.723 7.858 8.360 0.535 0.100 0.668 530 N N -1.832 116.919 118.700 0.085 0.000 2.367 530 N HA 0.184 5.018 4.740 0.156 0.000 0.278 530 N C -2.453 172.861 175.510 -0.327 0.000 1.117 530 N CA -0.612 52.463 53.050 0.042 0.000 0.867 530 N CB 3.816 42.507 38.487 0.340 0.000 1.649 530 N HN -0.197 8.228 8.380 0.075 0.000 0.479 531 I N 3.498 123.387 120.570 -1.135 0.000 2.291 531 I HA 0.302 4.422 4.170 -0.354 -0.162 0.292 531 I C 0.153 176.099 176.117 -0.286 0.000 1.064 531 I CA -0.603 60.223 61.300 -0.791 0.000 1.269 531 I CB -0.707 36.519 38.000 -1.290 0.000 1.418 531 I HN 0.259 7.099 8.210 -2.283 0.000 0.485 532 Y N 7.802 127.975 120.300 -0.212 0.000 2.314 532 Y HA 0.100 4.771 4.550 -0.104 -0.183 0.359 532 Y C -0.611 175.187 175.900 -0.170 0.000 1.360 532 Y CA -0.544 57.468 58.100 -0.147 0.000 1.697 532 Y CB 1.997 40.380 38.460 -0.128 0.000 1.630 532 Y HN -0.189 8.322 8.280 0.384 0.000 0.583 533 L N -3.625 117.568 121.223 -0.049 0.000 2.614 533 L HA 0.454 4.785 4.340 -0.234 -0.132 0.264 533 L C -2.263 174.409 176.870 -0.330 0.000 0.940 533 L CA -0.085 54.613 54.840 -0.236 0.000 0.903 533 L CB 3.729 45.589 42.059 -0.331 0.000 1.306 533 L HN 0.022 8.244 8.230 0.022 0.021 0.410 534 V N 3.566 123.266 119.914 -0.356 0.000 3.229 534 V HA 0.398 4.288 4.120 -0.383 0.000 0.310 534 V C -2.394 173.387 176.094 -0.520 0.000 1.206 534 V CA -3.533 58.569 62.300 -0.329 0.000 1.051 534 V CB 4.316 36.103 31.823 -0.059 0.000 1.183 534 V HN -0.309 7.665 8.190 -0.361 0.000 0.466 535 G N -2.114 106.053 108.800 -1.054 0.000 2.721 535 G HA2 0.475 4.118 3.960 -0.527 0.000 0.296 535 G HA3 0.475 3.233 3.960 -2.002 0.000 0.296 535 G C -2.294 171.040 174.900 -2.609 0.000 1.383 535 G CA -0.282 43.929 45.100 -1.482 0.000 0.788 535 G HN -0.777 6.955 8.290 -0.929 0.000 0.500 536 S N -1.274 114.000 115.700 -0.710 0.000 2.671 536 S HA -0.006 3.972 4.470 -0.821 0.000 0.220 536 S C -0.461 174.051 174.600 -0.147 0.000 0.951 536 S CA 0.457 58.528 58.200 -0.215 0.000 0.932 536 S CB 0.483 64.090 63.200 0.680 0.000 0.777 536 S HN -0.113 8.527 8.310 0.550 0.000 0.508 537 I N -6.054 114.382 120.570 -0.224 0.000 3.191 537 I HA 0.206 4.371 4.170 -0.008 0.000 0.313 537 I C -0.608 175.410 176.117 -0.165 0.000 1.193 537 I CA -2.022 59.259 61.300 -0.033 0.000 0.968 537 I CB 3.918 42.070 38.000 0.252 0.000 1.262 537 I HN -0.885 6.970 8.210 -0.431 0.096 0.456 538 S N 1.981 117.638 115.700 -0.072 0.000 2.387 538 S HA -0.401 4.297 4.470 -0.105 -0.291 0.230 538 S C 1.834 176.360 174.600 -0.124 0.000 1.035 538 S CA 2.788 60.937 58.200 -0.086 0.000 1.014 538 S CB -0.395 62.789 63.200 -0.026 0.000 0.836 538 S HN 0.322 8.629 8.310 -0.006 0.000 0.466 539 Q N -0.304 119.433 119.800 -0.105 0.000 2.224 539 Q HA -0.245 4.039 4.340 -0.093 0.000 0.213 539 Q C 0.747 176.597 176.000 -0.250 0.000 0.998 539 Q CA 2.057 57.776 55.803 -0.141 0.000 0.895 539 Q CB -0.570 28.095 28.738 -0.122 0.000 0.926 539 Q HN 0.290 8.523 8.270 -0.044 0.011 0.417 540 L N -3.009 117.970 121.223 -0.408 0.000 3.073 540 L HA 0.172 4.285 4.340 -0.379 0.000 0.242 540 L C 0.370 177.053 176.870 -0.312 0.000 1.317 540 L CA -1.581 52.972 54.840 -0.479 0.000 1.081 540 L CB -1.545 39.998 42.059 -0.861 0.000 1.456 540 L HN -0.366 7.593 8.230 -0.426 0.015 0.525 541 G N 0.446 109.131 108.800 -0.192 0.000 2.168 541 G HA2 -0.470 3.452 3.960 -0.063 0.000 0.257 541 G HA3 -0.470 3.461 3.960 -0.048 0.000 0.257 541 G C -0.290 174.549 174.900 -0.101 0.000 0.997 541 G CA 1.198 46.242 45.100 -0.094 0.000 0.708 541 G HN 1.067 9.094 8.290 -0.178 0.157 0.520 542 D N -2.572 117.690 120.400 -0.231 0.000 3.732 542 D HA -0.482 3.948 4.640 -0.328 0.013 0.208 542 D C -1.018 174.972 176.300 -0.516 0.000 1.153 542 D CA 3.336 57.171 54.000 -0.275 0.000 2.311 542 D CB -0.783 39.989 40.800 -0.046 0.000 1.212 542 D HN 0.206 8.262 8.370 -0.290 0.141 0.459 543 W N -2.073 119.293 121.300 0.110 0.000 0.443 543 W HA 0.041 4.951 4.660 0.274 -0.084 0.262 543 W C -1.904 174.783 176.519 0.281 0.000 0.680 543 W CA -0.599 56.870 57.345 0.208 0.000 1.054 543 W CB 2.107 31.642 29.460 0.126 0.000 0.877 543 W HN -0.164 8.007 8.180 0.105 0.071 0.444 544 E N -0.399 120.070 120.200 0.449 0.000 2.171 544 E HA 0.312 4.898 4.350 0.394 0.000 0.271 544 E C -0.724 176.139 176.600 0.439 0.000 0.916 544 E CA -0.800 55.832 56.400 0.387 0.000 0.774 544 E CB 2.570 32.382 29.700 0.186 0.000 1.128 544 E HN -0.763 7.754 8.360 0.262 0.000 0.403 545 T N 3.621 118.555 114.554 0.634 0.000 3.014 545 T HA -0.184 4.201 4.350 0.057 0.000 0.263 545 T C 0.636 175.399 174.700 0.106 0.000 1.078 545 T CA 2.106 64.388 62.100 0.302 0.000 1.135 545 T CB 0.254 69.368 68.868 0.410 0.000 0.895 545 T HN 0.279 8.971 8.240 0.755 0.000 0.480 546 S N -0.307 115.466 115.700 0.122 0.000 2.522 546 S HA 0.045 4.491 4.470 -0.041 0.000 0.227 546 S C 0.252 174.891 174.600 0.065 0.000 0.986 546 S CA 1.422 59.645 58.200 0.039 0.000 0.929 546 S CB 0.055 63.279 63.200 0.041 0.000 0.769 546 S HN -0.161 8.244 8.310 0.190 0.019 0.529 547 D N -1.092 119.360 120.400 0.086 0.000 2.469 547 D HA 0.212 4.888 4.640 0.059 0.000 0.213 547 D C 0.113 176.438 176.300 0.041 0.000 1.135 547 D CA 0.207 54.244 54.000 0.062 0.000 0.834 547 D CB 0.880 41.711 40.800 0.051 0.000 1.009 547 D HN -0.230 8.023 8.370 0.119 0.188 0.507 548 G N -0.119 108.713 108.800 0.053 0.000 2.611 548 G HA2 -0.088 3.970 3.960 -0.103 0.000 0.147 548 G HA3 -0.088 3.904 3.960 -0.044 -0.059 0.147 548 G C -1.341 173.564 174.900 0.009 0.000 1.798 548 G CA 0.121 45.206 45.100 -0.025 0.000 0.973 548 G HN -0.506 7.644 8.290 0.088 0.193 0.416 549 I N -1.825 118.766 120.570 0.035 0.000 2.702 549 I HA 0.114 4.315 4.170 0.051 0.000 0.287 549 I C -1.859 174.161 176.117 -0.160 0.000 1.342 549 I CA -1.282 60.017 61.300 -0.003 0.000 1.063 549 I CB 3.997 41.959 38.000 -0.063 0.000 1.331 549 I HN -0.550 7.676 8.210 0.026 0.000 0.427 550 A N 6.493 128.950 122.820 -0.605 0.000 2.498 550 A HA -0.021 2.913 4.320 -2.311 0.000 0.239 550 A C -0.893 176.384 177.584 -0.511 0.000 1.068 550 A CA 0.114 51.194 52.037 -1.595 0.000 0.766 550 A CB 0.400 18.202 19.000 -1.996 0.000 1.003 550 A HN 0.264 8.206 8.150 -0.347 0.000 0.497 551 L N 1.875 122.938 121.223 -0.266 0.000 2.416 551 L HA 0.156 4.550 4.340 0.090 0.000 0.263 551 L C -0.745 176.382 176.870 0.429 0.000 1.065 551 L CA -0.477 54.458 54.840 0.159 0.000 0.798 551 L CB 1.946 44.181 42.059 0.294 0.000 1.267 551 L HN -0.163 7.716 8.230 -0.413 0.104 0.467 552 S N -1.849 113.960 115.700 0.182 0.000 2.715 552 S HA 0.205 4.469 4.470 -0.342 0.000 0.307 552 S C -1.097 172.926 174.600 -0.961 0.000 1.119 552 S CA -2.018 55.975 58.200 -0.346 0.000 0.937 552 S CB 2.133 65.153 63.200 -0.300 0.000 1.150 552 S HN -0.402 7.978 8.310 0.116 0.000 0.521 553 A N -0.086 122.065 122.820 -1.114 0.000 2.705 553 A HA 0.453 4.125 4.320 -1.079 0.000 0.294 553 A C 0.246 177.460 177.584 -0.617 0.000 1.039 553 A CA -1.084 50.294 52.037 -1.097 0.000 1.005 553 A CB -0.075 18.095 19.000 -1.384 0.000 1.192 553 A HN 0.500 8.137 8.150 -0.855 0.000 0.513 554 D N 1.155 121.244 120.400 -0.519 0.000 2.182 554 D HA -0.248 4.233 4.640 -0.264 0.000 0.201 554 D C 0.774 176.971 176.300 -0.172 0.000 0.986 554 D CA 2.622 56.446 54.000 -0.292 0.000 0.847 554 D CB -0.014 40.663 40.800 -0.205 0.000 0.942 554 D HN -0.186 7.756 8.370 -0.618 0.057 0.467 555 K N -1.649 118.664 120.400 -0.146 0.000 2.681 555 K HA 0.189 4.529 4.320 0.034 0.000 0.211 555 K C -1.786 174.853 176.600 0.064 0.000 1.075 555 K CA -0.642 55.672 56.287 0.045 0.000 1.141 555 K CB 0.872 33.539 32.500 0.278 0.000 0.896 555 K HN -0.102 7.926 8.250 -0.343 0.016 0.470 556 Y N -0.417 119.747 120.300 -0.226 0.000 2.332 556 Y HA 0.350 5.108 4.550 -0.112 -0.275 0.325 556 Y C -2.129 173.648 175.900 -0.206 0.000 1.054 556 Y CA -1.244 56.725 58.100 -0.219 0.000 1.119 556 Y CB 0.860 39.081 38.460 -0.398 0.000 1.168 556 Y HN -0.244 7.776 8.280 -0.138 0.178 0.439 557 T N 4.689 119.347 114.554 0.173 0.000 3.661 557 T HA 0.107 4.187 4.350 -0.450 0.000 0.243 557 T C -0.689 174.046 174.700 0.058 0.000 0.931 557 T CA 0.128 62.151 62.100 -0.128 0.000 1.115 557 T CB 0.925 69.726 68.868 -0.111 0.000 1.115 557 T HN -0.316 8.162 8.240 0.395 0.000 0.378 558 S N -1.300 114.459 115.700 0.099 0.000 3.102 558 S HA 0.272 4.825 4.470 0.138 0.000 0.265 558 S C 0.949 175.602 174.600 0.088 0.000 1.072 558 S CA -0.028 58.231 58.200 0.098 0.000 0.946 558 S CB 0.353 63.578 63.200 0.042 0.000 0.901 558 S HN 0.069 8.427 8.310 0.081 0.000 0.437 559 S N 1.644 117.384 115.700 0.066 0.000 2.338 559 S HA 0.023 4.519 4.470 0.044 0.000 0.218 559 S C -0.418 174.217 174.600 0.059 0.000 1.032 559 S CA 2.112 60.343 58.200 0.051 0.000 0.999 559 S CB 0.389 63.610 63.200 0.036 0.000 0.905 559 S HN -0.201 8.142 8.310 0.055 0.000 0.439 560 D N -1.193 119.250 120.400 0.072 0.000 2.473 560 D HA 0.411 5.077 4.640 0.044 0.000 0.253 560 D C -2.271 174.080 176.300 0.084 0.000 1.233 560 D CA -1.953 52.084 54.000 0.061 0.000 0.908 560 D CB 1.897 42.728 40.800 0.052 0.000 1.170 560 D HN -0.303 8.114 8.370 0.078 0.000 0.558 561 P HA 0.100 4.586 4.420 0.110 0.000 0.280 561 P C -2.620 174.545 177.300 -0.225 0.000 1.386 561 P CA 0.070 63.008 63.100 -0.270 0.000 0.899 561 P CB -0.603 30.680 31.700 -0.695 0.000 1.098 562 L N 4.379 125.592 121.223 -0.016 0.000 2.427 562 L HA 0.471 5.057 4.340 0.111 -0.180 0.264 562 L C -1.139 175.812 176.870 0.135 0.000 0.989 562 L CA -0.828 54.083 54.840 0.119 0.000 0.865 562 L CB 2.399 44.584 42.059 0.209 0.000 1.209 562 L HN -0.445 7.834 8.230 0.118 0.021 0.430 563 W N 4.127 125.420 121.300 -0.012 0.000 1.779 563 W HA 0.413 5.135 4.660 -0.231 -0.201 0.409 563 W C 0.036 176.519 176.519 -0.060 0.000 1.812 563 W CA -0.162 57.114 57.345 -0.115 0.000 1.994 563 W CB 1.712 31.141 29.460 -0.052 0.000 1.415 563 W HN -0.040 8.327 8.180 0.409 0.058 0.745 564 Y N -10.904 109.629 120.300 0.387 0.000 2.804 564 Y HA 0.303 5.664 4.550 0.302 -0.630 0.392 564 Y C -2.348 173.665 175.900 0.188 0.000 1.195 564 Y CA -0.756 57.487 58.100 0.238 0.000 1.601 564 Y CB 0.237 38.756 38.460 0.098 0.000 1.484 564 Y HN -0.212 8.269 8.280 0.335 0.000 0.565 565 V N 0.321 120.523 119.914 0.480 0.000 2.733 565 V HA 0.253 4.542 4.120 0.282 0.000 0.306 565 V C -0.712 175.461 176.094 0.131 0.000 1.084 565 V CA -0.984 61.523 62.300 0.345 0.000 0.905 565 V CB 4.589 36.631 31.823 0.365 0.000 1.010 565 V HN -0.406 8.192 8.190 0.497 -0.110 0.424 566 T N 7.496 122.070 114.554 0.034 0.000 3.579 566 T HA 0.045 4.347 4.350 -0.413 -0.200 0.328 566 T C -0.640 174.043 174.700 -0.028 0.000 1.481 566 T CA -1.078 60.931 62.100 -0.152 0.000 1.144 566 T CB -1.450 67.349 68.868 -0.115 0.000 1.205 566 T HN 0.328 8.627 8.240 0.098 0.000 0.812 567 V N 8.830 128.829 119.914 0.142 0.000 2.439 567 V HA -0.025 4.163 4.120 0.114 0.000 0.271 567 V C 0.430 176.568 176.094 0.074 0.000 1.040 567 V CA -0.932 61.493 62.300 0.209 0.000 1.002 567 V CB 0.117 32.167 31.823 0.377 0.000 1.000 567 V HN -0.012 8.257 8.190 0.192 0.036 0.477 568 T N 7.274 121.831 114.554 0.006 0.000 2.788 568 T HA -0.265 4.164 4.350 -0.050 -0.109 0.333 568 T C -0.904 173.758 174.700 -0.063 0.000 1.090 568 T CA 0.559 62.639 62.100 -0.032 0.000 1.094 568 T CB 0.663 69.517 68.868 -0.024 0.000 0.999 568 T HN 0.152 8.397 8.240 0.008 0.000 0.549 569 L N -0.931 120.225 121.223 -0.111 0.000 2.595 569 L HA 0.401 4.553 4.340 -0.315 0.000 0.259 569 L C -2.524 174.280 176.870 -0.111 0.000 1.033 569 L CA -2.381 52.277 54.840 -0.304 0.000 0.901 569 L CB 2.564 44.246 42.059 -0.629 0.000 1.151 569 L HN -0.476 7.714 8.230 -0.066 0.000 0.453 570 P HA 0.001 4.550 4.420 0.090 -0.075 0.276 570 P C -0.730 176.718 177.300 0.246 0.000 1.230 570 P CA -0.263 62.900 63.100 0.106 0.000 0.776 570 P CB 0.005 31.751 31.700 0.076 0.000 0.888 571 A N 2.388 125.335 122.820 0.211 0.000 1.836 571 A HA -0.241 4.163 4.320 0.139 0.000 0.291 571 A C -0.800 176.960 177.584 0.294 0.000 1.178 571 A CA 0.269 52.433 52.037 0.212 0.000 0.617 571 A CB -0.819 18.295 19.000 0.191 0.000 1.606 571 A HN 0.156 8.341 8.150 0.151 0.056 0.267 572 G N 0.277 109.196 108.800 0.198 0.000 2.552 572 G HA2 -0.283 3.863 3.960 0.268 0.000 0.228 572 G HA3 -0.283 3.723 3.960 0.088 0.007 0.228 572 G C -0.965 173.960 174.900 0.043 0.000 1.150 572 G CA 1.078 46.283 45.100 0.174 0.000 0.857 572 G HN 0.216 8.593 8.290 0.145 0.000 0.512 573 E N 0.240 120.403 120.200 -0.062 0.000 2.500 573 E HA -0.070 4.022 4.350 -0.429 0.000 0.288 573 E C -1.560 174.703 176.600 -0.562 0.000 1.147 573 E CA -0.136 55.871 56.400 -0.655 0.000 0.916 573 E CB 2.729 31.332 29.700 -1.828 0.000 1.181 573 E HN -0.732 7.827 8.360 0.136 -0.117 0.433 574 S N 4.227 119.671 115.700 -0.427 0.000 3.122 574 S HA 0.123 4.602 4.470 -0.129 -0.087 0.249 574 S C -0.427 174.066 174.600 -0.178 0.000 1.334 574 S CA -1.125 56.951 58.200 -0.207 0.000 1.251 574 S CB -1.107 62.009 63.200 -0.140 0.000 1.034 574 S HN 0.367 8.433 8.310 -0.405 0.000 0.478 575 F N 0.869 120.763 119.950 -0.093 0.000 2.670 575 F HA -0.356 4.104 4.527 -0.111 0.000 0.325 575 F C -0.053 175.600 175.800 -0.245 0.000 1.125 575 F CA 1.903 59.762 58.000 -0.234 0.000 1.345 575 F CB 0.476 39.146 39.000 -0.550 0.000 1.019 575 F HN -0.577 7.274 8.300 -0.546 0.121 0.640 576 E N -0.575 119.641 120.200 0.027 0.000 2.235 576 E HA 0.531 5.183 4.350 0.155 -0.210 0.252 576 E C -1.157 175.783 176.600 0.567 0.000 0.886 576 E CA -1.339 55.198 56.400 0.229 0.000 0.767 576 E CB 1.077 30.976 29.700 0.332 0.000 1.205 576 E HN 0.139 8.576 8.360 0.128 0.000 0.421 577 Y N 2.747 123.261 120.300 0.357 0.000 2.524 577 Y HA 0.246 5.064 4.550 0.448 0.000 0.344 577 Y C -0.884 175.167 175.900 0.252 0.000 1.012 577 Y CA -3.107 55.160 58.100 0.280 0.000 1.068 577 Y CB 2.991 41.429 38.460 -0.036 0.000 1.249 577 Y HN 0.215 8.574 8.280 0.276 0.086 0.468 578 K N -1.923 118.707 120.400 0.384 0.000 2.495 578 K HA 0.354 4.815 4.320 0.234 0.000 0.268 578 K C -2.353 174.254 176.600 0.011 0.000 1.008 578 K CA -2.646 53.752 56.287 0.184 0.000 0.882 578 K CB 4.681 37.242 32.500 0.102 0.000 1.443 578 K HN -0.242 8.258 8.250 0.417 0.000 0.447 579 F N -2.030 117.890 119.950 -0.050 0.000 2.380 579 F HA 0.622 5.175 4.527 -0.154 -0.118 0.319 579 F C -1.387 174.251 175.800 -0.271 0.000 1.113 579 F CA -2.119 55.813 58.000 -0.114 0.000 1.056 579 F CB 2.048 41.063 39.000 0.024 0.000 1.289 579 F HN 0.100 8.531 8.300 0.218 0.000 0.515 580 I N -7.504 112.937 120.570 -0.216 0.000 2.752 580 I HA 0.454 4.186 4.170 -0.895 -0.100 0.295 580 I C -1.826 174.475 176.117 0.307 0.000 1.219 580 I CA -1.715 59.289 61.300 -0.493 0.000 1.030 580 I CB 4.226 41.692 38.000 -0.889 0.000 1.259 580 I HN -0.355 8.039 8.210 0.307 0.000 0.423 581 R N 4.583 125.303 120.500 0.367 0.000 2.308 581 R HA 0.133 5.111 4.340 1.063 0.000 0.325 581 R C -1.595 174.862 176.300 0.263 0.000 1.161 581 R CA -0.322 56.173 56.100 0.657 0.000 1.022 581 R CB 0.145 30.785 30.300 0.567 0.000 1.091 581 R HN 0.207 8.462 8.270 0.126 0.090 0.497 582 I N 7.527 128.174 120.570 0.128 0.000 2.315 582 I HA 0.498 4.828 4.170 -0.069 -0.202 0.291 582 I C -0.573 175.553 176.117 0.015 0.000 1.006 582 I CA -1.447 59.803 61.300 -0.082 0.000 1.265 582 I CB 0.316 37.952 38.000 -0.607 0.000 1.387 582 I HN 0.061 8.368 8.210 0.160 0.000 0.475 583 E N 8.870 129.087 120.200 0.029 0.000 3.136 583 E HA -0.020 4.413 4.350 0.138 0.000 0.271 583 E C -0.149 176.497 176.600 0.077 0.000 1.454 583 E CA -0.229 56.222 56.400 0.086 0.000 1.194 583 E CB 0.854 30.598 29.700 0.074 0.000 1.175 583 E HN 0.155 8.520 8.360 0.009 0.000 0.726 584 S N -2.213 113.550 115.700 0.106 0.000 2.584 584 S HA -0.197 4.338 4.470 0.108 0.000 0.240 584 S C -0.669 173.963 174.600 0.052 0.000 0.975 584 S CA 1.579 59.833 58.200 0.090 0.000 0.949 584 S CB -0.169 63.084 63.200 0.087 0.000 0.761 584 S HN 0.319 8.707 8.310 0.131 0.000 0.536 585 D N -0.898 119.516 120.400 0.023 0.000 2.801 585 D HA 0.137 4.779 4.640 0.003 0.000 0.277 585 D C -1.556 174.706 176.300 -0.063 0.000 1.125 585 D CA -1.571 52.426 54.000 -0.004 0.000 1.102 585 D CB 1.686 42.493 40.800 0.011 0.000 1.400 585 D HN -0.716 7.552 8.370 0.029 0.120 0.601 586 D N -4.950 115.418 120.400 -0.054 0.000 2.324 586 D HA -0.183 4.353 4.640 -0.173 0.000 0.235 586 D C -0.462 175.819 176.300 -0.031 0.000 1.095 586 D CA 0.488 54.441 54.000 -0.079 0.000 0.871 586 D CB -0.426 40.354 40.800 -0.033 0.000 0.906 586 D HN 0.001 8.357 8.370 -0.025 0.000 0.522 587 S N 1.093 116.786 115.700 -0.013 0.000 2.528 587 S HA 0.092 4.580 4.470 0.031 0.000 0.277 587 S C -1.593 173.033 174.600 0.043 0.000 1.297 587 S CA 1.468 59.681 58.200 0.023 0.000 1.052 587 S CB 0.713 63.928 63.200 0.025 0.000 0.917 587 S HN -0.392 8.020 8.310 -0.017 -0.112 0.492 588 V N 0.228 120.201 119.914 0.100 0.000 3.156 588 V HA 1.087 5.488 4.120 0.122 -0.208 0.306 588 V C -2.011 174.217 176.094 0.225 0.000 1.468 588 V CA -3.207 59.182 62.300 0.149 0.000 1.047 588 V CB 4.085 35.986 31.823 0.129 0.000 1.078 588 V HN 0.040 8.294 8.190 0.106 0.000 0.468 589 E N -1.371 118.971 120.200 0.236 0.000 2.355 589 E HA 0.232 4.718 4.350 0.226 0.000 0.261 589 E C -1.760 174.955 176.600 0.190 0.000 0.943 589 E CA -1.144 55.383 56.400 0.212 0.000 0.806 589 E CB 3.242 33.000 29.700 0.096 0.000 1.286 589 E HN -0.187 8.277 8.360 0.200 0.016 0.424 590 W N -2.175 118.917 121.300 -0.348 0.000 3.018 590 W HA 0.297 4.718 4.660 -0.645 -0.147 0.382 590 W C -0.957 175.114 176.519 -0.745 0.000 1.161 590 W CA -1.006 56.007 57.345 -0.553 0.000 1.144 590 W CB 3.770 33.038 29.460 -0.319 0.000 1.499 590 W HN 0.173 8.402 8.180 0.081 0.000 0.596 591 E N -0.788 119.192 120.200 -0.365 0.000 2.760 591 E HA -0.199 3.927 4.350 -0.374 0.000 0.268 591 E C -0.472 176.059 176.600 -0.116 0.000 0.935 591 E CA 1.009 57.251 56.400 -0.263 0.000 0.960 591 E CB 0.030 29.692 29.700 -0.063 0.000 0.931 591 E HN 0.104 8.363 8.360 -0.169 0.000 0.483 592 S N 3.213 118.893 115.700 -0.033 0.000 2.184 592 S HA -0.246 4.211 4.470 -0.022 0.000 0.202 592 S C 0.754 175.340 174.600 -0.023 0.000 1.373 592 S CA 1.125 59.322 58.200 -0.006 0.000 1.117 592 S CB 0.624 63.846 63.200 0.036 0.000 0.715 592 S HN 0.217 8.545 8.310 0.030 0.000 0.427 593 D N -0.886 119.506 120.400 -0.013 0.000 2.290 593 D HA 0.245 4.857 4.640 -0.048 0.000 0.224 593 D C -1.313 174.982 176.300 -0.008 0.000 0.967 593 D CA 2.118 56.103 54.000 -0.025 0.000 0.893 593 D CB -1.233 39.553 40.800 -0.023 0.000 1.037 593 D HN 0.061 8.431 8.370 -0.000 0.000 0.477 594 P HA 0.096 4.532 4.420 0.028 0.000 0.268 594 P C -1.012 176.325 177.300 0.061 0.000 1.485 594 P CA -0.347 62.774 63.100 0.035 0.000 1.102 594 P CB -1.056 30.667 31.700 0.038 0.000 1.501 595 N N 3.757 122.494 118.700 0.062 0.000 2.267 595 N HA 0.131 4.935 4.740 0.107 0.000 0.266 595 N C -0.155 175.446 175.510 0.150 0.000 1.295 595 N CA 0.096 53.211 53.050 0.108 0.000 0.914 595 N CB 0.622 39.179 38.487 0.117 0.000 1.083 595 N HN -0.292 8.111 8.380 0.038 0.000 0.507 596 R N -2.255 118.370 120.500 0.207 0.000 2.902 596 R HA 0.350 4.793 4.340 0.173 0.000 0.258 596 R C -1.849 174.577 176.300 0.211 0.000 1.071 596 R CA -1.561 54.666 56.100 0.211 0.000 1.024 596 R CB 2.809 33.263 30.300 0.257 0.000 1.184 596 R HN 0.109 8.529 8.270 0.250 0.000 0.492 597 E N -2.838 117.477 120.200 0.191 0.000 2.413 597 E HA 0.737 5.254 4.350 0.120 -0.095 0.277 597 E C -2.429 174.306 176.600 0.225 0.000 0.958 597 E CA -1.506 54.986 56.400 0.152 0.000 0.779 597 E CB 3.711 33.467 29.700 0.093 0.000 1.278 597 E HN 0.035 8.512 8.360 0.195 0.000 0.456 598 Y N 0.520 120.856 120.300 0.060 0.000 2.534 598 Y HA 0.297 4.902 4.550 0.091 0.000 0.345 598 Y C -2.120 173.873 175.900 0.154 0.000 1.031 598 Y CA -0.432 57.733 58.100 0.109 0.000 1.022 598 Y CB 3.904 42.441 38.460 0.128 0.000 1.292 598 Y HN 0.715 8.988 8.280 0.178 0.114 0.459 599 T N 5.074 119.149 114.554 -0.799 0.000 2.821 599 T HA 0.158 4.600 4.350 -0.139 -0.176 0.307 599 T C -0.546 173.950 174.700 -0.340 0.000 1.034 599 T CA -1.689 60.174 62.100 -0.395 0.000 0.953 599 T CB -0.348 68.326 68.868 -0.323 0.000 0.968 599 T HN 0.184 7.496 8.240 -1.546 0.000 0.462 600 V N 6.334 126.364 119.914 0.193 0.000 2.450 600 V HA 0.002 4.380 4.120 0.431 0.000 0.281 600 V C -1.216 174.961 176.094 0.139 0.000 1.019 600 V CA -2.191 60.307 62.300 0.329 0.000 1.062 600 V CB -0.450 31.692 31.823 0.531 0.000 0.979 600 V HN 0.252 8.631 8.190 0.391 0.046 0.477 601 P HA 0.180 4.608 4.420 0.014 0.000 0.277 601 P C -1.426 175.911 177.300 0.062 0.000 1.271 601 P CA -1.030 62.098 63.100 0.046 0.000 0.795 601 P CB 0.867 32.589 31.700 0.036 0.000 1.101 602 Q N -2.655 117.169 119.800 0.039 0.000 2.824 602 Q HA 0.199 4.748 4.340 0.051 -0.179 0.371 602 Q C -0.885 175.133 176.000 0.031 0.000 1.071 602 Q CA -1.233 54.593 55.803 0.039 0.000 1.064 602 Q CB -0.360 28.395 28.738 0.028 0.000 1.332 602 Q HN 0.177 8.462 8.270 0.025 0.000 0.445 603 A N 0.644 123.484 122.820 0.034 0.000 2.304 603 A HA 0.223 4.555 4.320 0.020 0.000 0.323 603 A C -1.279 176.320 177.584 0.024 0.000 1.195 603 A CA -0.968 51.084 52.037 0.025 0.000 0.826 603 A CB 1.327 20.342 19.000 0.025 0.000 1.184 603 A HN -0.337 7.790 8.150 0.045 0.050 0.496 604 c N 2.948 121.558 118.600 0.018 0.000 2.347 604 c HA 0.165 4.746 4.570 0.018 0.000 0.353 604 c C 1.370 175.467 174.090 0.011 0.000 1.273 604 c CA -0.007 56.331 56.329 0.015 0.000 1.861 604 c CB -0.856 41.662 42.510 0.013 0.000 2.420 604 c HN 0.590 8.829 8.230 0.015 0.000 0.542 605 G N 10.683 119.488 108.800 0.009 0.000 3.922 605 G HA2 -0.292 3.670 3.960 0.003 0.000 0.208 605 G HA3 -0.292 3.671 3.960 0.004 0.000 0.208 605 G C -0.445 174.457 174.900 0.003 0.000 1.491 605 G CA 0.883 45.986 45.100 0.005 0.000 1.017 605 G HN 0.203 8.500 8.290 0.011 0.000 0.603 606 T N 6.478 121.035 114.554 0.005 0.000 4.104 606 T HA 0.059 4.407 4.350 -0.004 0.000 0.285 606 T C 0.144 174.849 174.700 0.008 0.000 1.346 606 T CA -1.671 60.431 62.100 0.003 0.000 1.158 606 T CB -1.260 67.610 68.868 0.004 0.000 1.290 606 T HN -0.209 7.987 8.240 0.007 0.049 0.975 607 S N 10.651 126.353 115.700 0.004 0.000 3.983 607 S HA 0.188 4.673 4.470 0.025 0.000 0.194 607 S C -0.870 173.724 174.600 -0.009 0.000 1.464 607 S CA -0.565 57.640 58.200 0.008 0.000 1.021 607 S CB -0.946 62.257 63.200 0.005 0.000 1.424 607 S HN -0.087 8.181 8.310 -0.002 0.041 0.473 608 T N 1.011 115.561 114.554 -0.006 0.000 2.940 608 T HA 0.534 4.919 4.350 -0.077 -0.081 0.288 608 T C -1.170 173.521 174.700 -0.016 0.000 1.033 608 T CA -2.020 60.055 62.100 -0.042 0.000 1.033 608 T CB 2.623 71.463 68.868 -0.047 0.000 1.079 608 T HN -0.324 7.855 8.240 0.011 0.068 0.496 609 A N 1.207 123.958 122.820 -0.114 0.000 2.588 609 A HA 0.399 4.851 4.320 0.220 0.000 0.290 609 A C -2.110 175.282 177.584 -0.320 0.000 1.136 609 A CA -0.748 51.214 52.037 -0.126 0.000 0.681 609 A CB 2.206 20.910 19.000 -0.493 0.000 1.282 609 A HN -0.084 7.954 8.150 -0.186 0.000 0.421 610 T N -0.343 114.028 114.554 -0.305 0.000 2.933 610 T HA 0.237 4.413 4.350 -0.290 0.000 0.305 610 T C -2.021 172.609 174.700 -0.116 0.000 1.092 610 T CA -0.614 61.379 62.100 -0.179 0.000 1.008 610 T CB 3.110 72.003 68.868 0.043 0.000 1.102 610 T HN 0.090 8.278 8.240 -0.086 0.000 0.469 611 V N 3.164 123.024 119.914 -0.090 0.000 2.614 611 V HA 0.180 4.447 4.120 0.244 0.000 0.281 611 V C -1.582 174.626 176.094 0.189 0.000 1.031 611 V CA -0.975 61.414 62.300 0.149 0.000 0.899 611 V CB 3.115 35.124 31.823 0.310 0.000 1.037 611 V HN 0.142 8.244 8.190 -0.146 0.000 0.456 612 T N 8.105 122.764 114.554 0.175 0.000 2.848 612 T HA 0.002 4.660 4.350 0.155 -0.216 0.283 612 T C -0.187 174.627 174.700 0.190 0.000 0.919 612 T CA -0.772 61.425 62.100 0.160 0.000 1.071 612 T CB -0.859 68.079 68.868 0.117 0.000 0.912 612 T HN 0.176 8.519 8.240 0.172 0.000 0.570 613 D N 7.654 128.191 120.400 0.229 0.000 2.277 613 D HA 0.100 4.872 4.640 0.221 0.000 0.249 613 D C -0.817 175.558 176.300 0.125 0.000 1.134 613 D CA -0.080 54.049 54.000 0.215 0.000 0.863 613 D CB 1.823 42.785 40.800 0.270 0.000 1.143 613 D HN -0.300 8.239 8.370 0.257 -0.015 0.458 614 T N 4.098 118.692 114.554 0.066 0.000 2.829 614 T HA 0.220 4.673 4.350 0.027 -0.086 0.282 614 T C -1.261 173.339 174.700 -0.166 0.000 0.990 614 T CA -0.859 61.237 62.100 -0.008 0.000 1.028 614 T CB 1.093 69.959 68.868 -0.004 0.000 0.951 614 T HN 0.431 8.728 8.240 0.096 0.000 0.460 615 W N 7.954 129.034 121.300 -0.367 0.000 2.904 615 W HA 0.113 4.169 4.660 -1.006 0.000 0.265 615 W C -1.354 174.957 176.519 -0.347 0.000 1.138 615 W CA -0.902 56.087 57.345 -0.593 0.000 1.455 615 W CB 2.733 31.844 29.460 -0.581 0.000 0.924 615 W HN -0.282 7.920 8.180 0.037 0.000 0.619 616 R N 0.000 120.503 120.500 0.005 0.000 2.786 616 R HA 0.000 4.367 4.340 0.044 0.000 0.208 616 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 616 R CB 0.000 30.332 30.300 0.054 0.000 0.687 616 R HN 0.000 8.308 8.270 0.064 0.000 0.535