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 1hej_1_C DATA FIRST_RESID 557 DATA SEQUENCE TGScSVSAVR GEEWADRFNV TYSVSGSSSW VVTLGLNGGQ SVQSSWNAAL DATA SEQUENCE TGSSGTVTAR PNGSGNSFGV TFYKNGSSAT PGATcATG 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 557 T HA 0.000 4.343 4.350 -0.011 0.000 0.228 557 T C 0.000 174.691 174.700 -0.015 0.000 1.109 557 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 557 T CB 0.000 68.862 68.868 -0.010 0.000 0.612 558 G N 3.422 112.211 108.800 -0.018 0.000 5.072 558 G HA2 0.077 4.024 3.960 -0.022 0.000 0.208 558 G HA3 0.077 4.022 3.960 -0.026 0.000 0.208 558 G C -0.981 173.901 174.900 -0.030 0.000 0.804 558 G CA 0.691 45.776 45.100 -0.024 0.000 0.619 558 G HN -0.240 8.040 8.290 -0.016 0.000 0.427 559 S N -0.455 115.227 115.700 -0.031 0.000 2.655 559 S HA 0.176 4.625 4.470 -0.035 0.000 0.265 559 S C -0.523 174.041 174.600 -0.060 0.000 1.240 559 S CA -0.619 57.558 58.200 -0.037 0.000 0.986 559 S CB 1.288 64.472 63.200 -0.027 0.000 0.985 559 S HN -0.477 7.817 8.310 -0.027 0.000 0.562 560 c N -0.544 118.009 118.600 -0.079 0.000 2.422 560 c HA 0.226 4.711 4.570 -0.141 0.000 0.364 560 c C 0.061 174.083 174.090 -0.114 0.000 1.251 560 c CA -1.572 54.676 56.329 -0.134 0.000 2.441 560 c CB 1.371 43.759 42.510 -0.204 0.000 2.393 560 c HN 0.001 8.193 8.230 -0.064 0.000 0.606 561 S N 3.606 119.223 115.700 -0.139 0.000 2.438 561 S HA 0.079 4.516 4.470 -0.056 0.000 0.316 561 S C -1.764 172.784 174.600 -0.088 0.000 1.084 561 S CA -0.415 57.733 58.200 -0.087 0.000 1.107 561 S CB 0.545 63.703 63.200 -0.070 0.000 0.981 561 S HN -0.006 8.191 8.310 -0.188 0.000 0.466 562 V N 4.099 123.999 119.914 -0.024 0.000 3.264 562 V HA 0.811 5.176 4.120 0.054 -0.213 0.294 562 V C -1.834 174.320 176.094 0.101 0.000 1.429 562 V CA -1.734 60.595 62.300 0.048 0.000 1.053 562 V CB 3.920 35.779 31.823 0.060 0.000 1.128 562 V HN 0.085 8.269 8.190 -0.010 0.000 0.452 563 S N 3.598 119.393 115.700 0.158 0.000 2.540 563 S HA 0.373 4.917 4.470 0.123 0.000 0.275 563 S C -1.737 172.977 174.600 0.190 0.000 1.123 563 S CA -1.140 57.141 58.200 0.135 0.000 0.907 563 S CB 2.813 66.055 63.200 0.070 0.000 1.081 563 S HN 0.339 8.770 8.310 0.200 0.000 0.476 564 A N 3.352 126.279 122.820 0.178 0.000 2.260 564 A HA 0.190 4.515 4.320 0.009 0.000 0.314 564 A C -1.041 176.479 177.584 -0.107 0.000 1.257 564 A CA -0.816 51.281 52.037 0.099 0.000 0.871 564 A CB 0.731 19.927 19.000 0.327 0.000 1.166 564 A HN 0.215 8.453 8.150 0.145 0.000 0.522 565 V N 3.159 122.918 119.914 -0.259 0.000 2.864 565 V HA 0.308 4.351 4.120 -0.128 0.000 0.314 565 V C -0.936 175.013 176.094 -0.242 0.000 1.073 565 V CA -3.198 58.990 62.300 -0.187 0.000 0.956 565 V CB 3.655 35.397 31.823 -0.135 0.000 1.023 565 V HN 0.372 8.303 8.190 -0.431 0.000 0.435 566 R N 2.753 123.149 120.500 -0.174 0.000 2.638 566 R HA -0.214 4.016 4.340 -0.183 0.000 0.268 566 R C -1.013 175.188 176.300 -0.164 0.000 1.006 566 R CA 1.266 57.264 56.100 -0.168 0.000 1.088 566 R CB 0.116 30.333 30.300 -0.139 0.000 0.950 566 R HN 0.302 8.489 8.270 -0.138 0.000 0.419 567 G N 1.393 110.108 108.800 -0.141 0.000 3.135 567 G HA2 0.278 4.197 3.960 -0.121 0.000 0.159 567 G HA3 0.278 4.161 3.960 -0.128 0.000 0.159 567 G C -1.942 172.877 174.900 -0.134 0.000 1.244 567 G CA -1.507 43.517 45.100 -0.127 0.000 0.965 567 G HN -0.067 8.160 8.290 -0.105 0.000 0.599 568 E N 1.365 121.465 120.200 -0.167 0.000 2.130 568 E HA 0.116 4.288 4.350 -0.296 0.000 0.284 568 E C -0.418 175.791 176.600 -0.651 0.000 1.018 568 E CA -0.467 55.721 56.400 -0.354 0.000 0.817 568 E CB 0.418 29.918 29.700 -0.334 0.000 1.078 568 E HN 0.151 8.453 8.360 -0.097 0.000 0.396 569 E N 4.116 123.974 120.200 -0.571 0.000 2.303 569 E HA 0.447 4.585 4.350 -0.489 -0.081 0.254 569 E C -1.305 174.883 176.600 -0.687 0.000 0.979 569 E CA -1.255 54.855 56.400 -0.483 0.000 0.843 569 E CB 2.037 31.712 29.700 -0.042 0.000 1.245 569 E HN 0.084 8.200 8.360 -0.406 0.000 0.413 570 W N -0.895 120.463 121.300 0.096 0.000 4.485 570 W HA 0.057 4.745 4.660 0.046 0.000 0.171 570 W C -0.197 176.360 176.519 0.062 0.000 3.441 570 W CA 0.456 57.836 57.345 0.057 0.000 1.218 570 W CB 0.954 30.433 29.460 0.031 0.000 2.098 570 W HN 0.269 8.611 8.180 0.270 0.000 0.366 571 A N -0.483 122.553 122.820 0.360 0.000 1.761 571 A HA 0.181 4.608 4.320 0.178 0.000 0.168 571 A C -0.042 177.666 177.584 0.207 0.000 1.884 571 A CA 0.683 52.850 52.037 0.216 0.000 1.217 571 A CB -0.333 18.767 19.000 0.166 0.000 0.934 571 A HN -0.135 8.284 8.150 0.449 0.000 0.682 572 D N -2.567 117.944 120.400 0.186 0.000 2.323 572 D HA 0.033 4.779 4.640 0.176 0.000 0.209 572 D C -0.389 176.030 176.300 0.198 0.000 0.973 572 D CA 1.277 55.384 54.000 0.179 0.000 0.874 572 D CB 0.388 41.280 40.800 0.154 0.000 0.930 572 D HN 0.184 8.655 8.370 0.169 0.000 0.521 573 R N -4.718 115.901 120.500 0.199 0.000 2.837 573 R HA 0.485 4.936 4.340 0.030 -0.092 0.271 573 R C -1.735 174.754 176.300 0.314 0.000 0.993 573 R CA -1.680 54.478 56.100 0.096 0.000 0.931 573 R CB 3.057 33.251 30.300 -0.177 0.000 1.206 573 R HN -0.784 7.589 8.270 0.245 0.044 0.474 574 F N -3.205 116.902 119.950 0.262 0.000 2.588 574 F HA 0.584 5.172 4.527 0.101 0.000 0.314 574 F C -2.500 173.425 175.800 0.209 0.000 1.069 574 F CA -2.678 55.429 58.000 0.177 0.000 0.931 574 F CB 2.759 41.819 39.000 0.099 0.000 1.260 574 F HN 0.002 7.908 8.300 -0.657 0.000 0.465 575 N N 1.290 120.120 118.700 0.216 0.000 2.354 575 N HA 0.513 5.552 4.740 0.184 -0.189 0.287 575 N C -1.207 174.416 175.510 0.190 0.000 1.016 575 N CA -1.141 52.013 53.050 0.174 0.000 0.871 575 N CB 3.494 42.034 38.487 0.088 0.000 1.299 575 N HN -0.054 8.226 8.380 0.002 0.101 0.482 576 V N 5.310 125.396 119.914 0.287 0.000 2.834 576 V HA 0.171 4.370 4.120 -0.086 -0.131 0.313 576 V C -0.886 174.987 176.094 -0.369 0.000 1.060 576 V CA -1.679 60.590 62.300 -0.052 0.000 0.989 576 V CB 1.676 33.446 31.823 -0.087 0.000 1.041 576 V HN -0.027 8.480 8.190 0.529 0.000 0.459 577 T N 4.095 118.319 114.554 -0.550 0.000 2.792 577 T HA 0.381 4.478 4.350 -0.421 0.000 0.280 577 T C -1.381 172.904 174.700 -0.692 0.000 0.990 577 T CA -0.842 60.968 62.100 -0.484 0.000 0.960 577 T CB 1.483 70.237 68.868 -0.191 0.000 0.939 577 T HN -0.042 7.906 8.240 -0.487 0.000 0.439 578 Y N 6.455 126.585 120.300 -0.285 0.000 2.341 578 Y HA 0.539 5.279 4.550 -0.005 -0.193 0.338 578 Y C -0.501 175.467 175.900 0.114 0.000 0.965 578 Y CA -1.804 56.254 58.100 -0.071 0.000 1.108 578 Y CB 1.962 40.407 38.460 -0.025 0.000 1.180 578 Y HN -0.043 8.017 8.280 -0.367 0.000 0.458 579 S N 2.504 118.349 115.700 0.241 0.000 2.541 579 S HA 0.397 5.022 4.470 0.259 0.000 0.283 579 S C -1.417 173.322 174.600 0.232 0.000 1.196 579 S CA -0.237 58.097 58.200 0.223 0.000 1.062 579 S CB 1.683 64.954 63.200 0.119 0.000 1.009 579 S HN 0.058 8.474 8.310 0.177 0.000 0.502 580 V N 2.391 122.431 119.914 0.210 0.000 3.074 580 V HA 0.522 4.818 4.120 -0.001 -0.177 0.314 580 V C -0.741 175.353 176.094 -0.001 0.000 1.117 580 V CA -2.301 60.023 62.300 0.039 0.000 1.014 580 V CB 3.578 35.331 31.823 -0.115 0.000 1.057 580 V HN 0.209 8.475 8.190 0.246 0.072 0.438 581 S N 2.245 117.900 115.700 -0.075 0.000 2.539 581 S HA 0.258 4.723 4.470 -0.010 0.000 0.226 581 S C 0.636 175.189 174.600 -0.079 0.000 1.054 581 S CA 1.369 59.540 58.200 -0.048 0.000 0.910 581 S CB 1.186 64.361 63.200 -0.043 0.000 0.818 581 S HN 0.524 8.754 8.310 -0.135 0.000 0.490 582 G N 0.416 109.119 108.800 -0.161 0.000 2.724 582 G HA2 0.144 3.983 3.960 -0.203 0.000 0.217 582 G HA3 0.144 4.045 3.960 -0.099 0.000 0.217 582 G C -0.605 174.183 174.900 -0.187 0.000 1.251 582 G CA 0.208 45.208 45.100 -0.166 0.000 0.867 582 G HN -0.280 7.875 8.290 -0.226 0.000 0.590 583 S N -2.103 113.342 115.700 -0.425 0.000 1.764 583 S HA -0.442 3.386 4.470 -1.070 0.000 0.248 583 S C 0.932 175.473 174.600 -0.098 0.000 0.823 583 S CA 2.563 60.551 58.200 -0.354 0.000 1.642 583 S CB -1.410 61.861 63.200 0.117 0.000 1.142 583 S HN 0.045 7.970 8.310 -0.643 0.000 0.495 584 S N 1.491 117.190 115.700 -0.002 0.000 2.428 584 S HA -0.325 4.208 4.470 0.105 0.000 0.240 584 S C 0.661 175.273 174.600 0.021 0.000 1.036 584 S CA 2.674 60.901 58.200 0.045 0.000 1.009 584 S CB -0.034 63.175 63.200 0.016 0.000 0.803 584 S HN -0.193 8.053 8.310 -0.013 0.055 0.486 585 S N 0.336 115.988 115.700 -0.080 0.000 2.514 585 S HA 0.158 4.626 4.470 -0.003 0.000 0.179 585 S C -1.412 173.117 174.600 -0.118 0.000 1.409 585 S CA -1.441 56.718 58.200 -0.069 0.000 1.138 585 S CB -0.318 62.828 63.200 -0.089 0.000 1.217 585 S HN -0.489 7.690 8.310 -0.159 0.035 0.493 586 W N 4.082 125.351 121.300 -0.052 0.000 2.356 586 W HA -0.047 4.565 4.660 -0.080 0.000 0.311 586 W C -1.150 175.322 176.519 -0.079 0.000 1.328 586 W CA 0.394 57.688 57.345 -0.084 0.000 1.251 586 W CB 0.752 30.134 29.460 -0.130 0.000 1.280 586 W HN -0.330 7.935 8.180 0.216 0.044 0.524 587 V N 5.480 125.501 119.914 0.179 0.000 4.337 587 V HA 0.096 4.279 4.120 0.105 0.000 0.689 587 V C -2.212 173.936 176.094 0.090 0.000 2.062 587 V CA -0.633 61.727 62.300 0.101 0.000 2.964 587 V CB 1.087 32.931 31.823 0.036 0.000 1.062 587 V HN 0.178 8.445 8.190 0.129 0.000 0.630 588 V N 0.790 120.805 119.914 0.168 0.000 2.775 588 V HA 0.190 4.493 4.120 0.072 -0.140 0.299 588 V C -1.310 174.833 176.094 0.081 0.000 1.062 588 V CA -1.071 61.304 62.300 0.126 0.000 1.063 588 V CB 1.314 33.275 31.823 0.231 0.000 0.994 588 V HN -0.695 7.692 8.190 0.329 0.000 0.483 589 T N 9.554 124.140 114.554 0.053 0.000 2.788 589 T HA 0.173 4.539 4.350 0.027 0.000 0.296 589 T C -1.265 173.454 174.700 0.031 0.000 1.009 589 T CA -0.930 61.190 62.100 0.033 0.000 0.949 589 T CB 0.510 69.393 68.868 0.026 0.000 0.946 589 T HN -0.110 8.161 8.240 0.051 0.000 0.453 590 L N 7.944 129.183 121.223 0.026 0.000 2.360 590 L HA 0.089 4.596 4.340 0.009 -0.161 0.276 590 L C -0.296 176.591 176.870 0.030 0.000 1.121 590 L CA -0.378 54.477 54.840 0.025 0.000 0.845 590 L CB 0.203 42.294 42.059 0.053 0.000 1.143 590 L HN 0.242 8.372 8.230 0.022 0.113 0.452 591 G N 3.795 112.605 108.800 0.018 0.000 3.005 591 G HA2 0.392 4.361 3.960 0.015 0.000 0.342 591 G HA3 0.392 4.505 3.960 0.025 -0.138 0.342 591 G C -0.369 174.535 174.900 0.007 0.000 1.101 591 G CA -0.752 44.358 45.100 0.017 0.000 1.225 591 G HN -0.297 7.999 8.290 0.011 0.000 0.462 592 L N 2.988 124.224 121.223 0.022 0.000 2.420 592 L HA -0.017 4.300 4.340 -0.039 0.000 0.198 592 L C 0.103 176.987 176.870 0.023 0.000 1.165 592 L CA 0.003 54.853 54.840 0.016 0.000 0.863 592 L CB 0.527 42.633 42.059 0.077 0.000 1.371 592 L HN -0.571 7.684 8.230 0.043 0.000 0.536 593 N N -0.920 117.804 118.700 0.040 0.000 2.538 593 N HA 0.070 4.826 4.740 0.026 0.000 0.291 593 N C -0.058 175.482 175.510 0.049 0.000 1.323 593 N CA -0.670 52.403 53.050 0.039 0.000 0.934 593 N CB -0.154 38.357 38.487 0.041 0.000 1.255 593 N HN -0.201 8.381 8.380 0.059 -0.167 0.509 594 G N -1.848 106.982 108.800 0.051 0.000 2.334 594 G HA2 -0.267 3.716 3.960 0.039 0.000 0.279 594 G HA3 -0.267 3.723 3.960 0.050 0.000 0.279 594 G C -0.235 174.700 174.900 0.057 0.000 0.918 594 G CA 0.612 45.742 45.100 0.049 0.000 1.314 594 G HN 0.081 8.328 8.290 0.049 0.073 0.463 595 G N -0.423 108.423 108.800 0.077 0.000 4.081 595 G HA2 -0.035 3.977 3.960 0.086 0.000 0.192 595 G HA3 -0.035 3.964 3.960 0.065 0.000 0.192 595 G C -0.336 174.636 174.900 0.120 0.000 0.917 595 G CA 0.287 45.438 45.100 0.084 0.000 0.915 595 G HN 0.236 8.578 8.290 0.087 0.000 0.330 596 Q N 1.596 121.492 119.800 0.160 0.000 2.316 596 Q HA 0.212 4.806 4.340 0.243 -0.108 0.215 596 Q C -1.109 175.029 176.000 0.231 0.000 1.020 596 Q CA -0.800 55.140 55.803 0.229 0.000 0.970 596 Q CB 1.504 30.410 28.738 0.280 0.000 1.187 596 Q HN -0.084 8.274 8.270 0.147 0.000 0.546 597 S N -2.523 113.348 115.700 0.285 0.000 2.537 597 S HA 0.106 4.694 4.470 0.198 0.000 0.270 597 S C -1.662 173.042 174.600 0.174 0.000 1.142 597 S CA -0.688 57.647 58.200 0.225 0.000 0.870 597 S CB 2.479 65.781 63.200 0.170 0.000 1.112 597 S HN -0.119 8.481 8.310 0.335 -0.089 0.466 598 V N 4.740 124.697 119.914 0.071 0.000 2.425 598 V HA -0.011 4.130 4.120 -0.374 -0.246 0.276 598 V C 0.630 176.679 176.094 -0.075 0.000 1.017 598 V CA -0.154 62.068 62.300 -0.129 0.000 1.062 598 V CB -0.883 30.878 31.823 -0.104 0.000 0.997 598 V HN 0.426 8.675 8.190 0.098 0.000 0.476 599 Q N 7.761 127.466 119.800 -0.158 0.000 2.302 599 Q HA -0.074 4.331 4.340 0.109 0.000 0.202 599 Q C -0.382 175.571 176.000 -0.078 0.000 0.936 599 Q CA 1.058 56.830 55.803 -0.052 0.000 0.886 599 Q CB 1.309 29.900 28.738 -0.246 0.000 0.986 599 Q HN 0.134 8.202 8.270 -0.337 0.000 0.487 600 S N -4.406 111.210 115.700 -0.140 0.000 2.615 600 S HA 0.166 4.617 4.470 -0.031 0.000 0.268 600 S C -2.578 171.943 174.600 -0.133 0.000 1.146 600 S CA -0.188 57.978 58.200 -0.056 0.000 0.818 600 S CB 1.394 64.621 63.200 0.046 0.000 1.111 600 S HN -0.599 7.564 8.310 -0.246 0.000 0.465 601 S N -0.388 115.282 115.700 -0.049 0.000 2.587 601 S HA 0.900 5.130 4.470 -0.694 -0.177 0.269 601 S C -1.870 172.746 174.600 0.026 0.000 1.154 601 S CA -0.296 57.746 58.200 -0.263 0.000 0.824 601 S CB 2.757 65.828 63.200 -0.215 0.000 1.118 601 S HN 0.065 8.417 8.310 0.070 0.000 0.462 602 W N -1.466 119.870 121.300 0.061 0.000 3.146 602 W HA 0.318 4.990 4.660 0.021 0.000 0.319 602 W C -1.696 174.875 176.519 0.086 0.000 1.258 602 W CA -0.174 57.200 57.345 0.048 0.000 1.189 602 W CB 0.825 30.310 29.460 0.040 0.000 1.412 602 W HN -0.091 7.577 8.180 -0.853 0.000 0.567 603 N N -1.174 117.714 118.700 0.313 0.000 2.901 603 N HA -0.486 4.380 4.740 0.210 0.000 0.248 603 N C -2.210 173.343 175.510 0.072 0.000 1.044 603 N CA 1.056 54.247 53.050 0.234 0.000 0.847 603 N CB -0.493 38.205 38.487 0.353 0.000 1.127 603 N HN 0.386 8.946 8.380 0.301 0.000 0.562 604 A N -6.023 116.769 122.820 -0.048 0.000 2.567 604 A HA 0.018 4.186 4.320 -0.254 0.000 0.301 604 A C -2.988 174.415 177.584 -0.302 0.000 0.940 604 A CA -0.200 51.660 52.037 -0.296 0.000 0.637 604 A CB 2.199 20.788 19.000 -0.684 0.000 1.332 604 A HN -0.649 7.466 8.150 0.008 0.039 0.427 605 A N -1.316 121.291 122.820 -0.355 0.000 2.306 605 A HA 0.554 4.763 4.320 -0.185 0.000 0.330 605 A C -1.773 175.610 177.584 -0.336 0.000 1.146 605 A CA -1.509 50.374 52.037 -0.256 0.000 0.827 605 A CB 1.857 20.755 19.000 -0.171 0.000 1.178 605 A HN -0.094 7.948 8.150 -0.413 -0.140 0.490 606 L N -1.951 119.134 121.223 -0.231 0.000 2.303 606 L HA 0.540 4.822 4.340 -0.300 -0.122 0.266 606 L C 0.320 177.111 176.870 -0.132 0.000 1.011 606 L CA -0.905 53.805 54.840 -0.216 0.000 0.818 606 L CB 4.331 46.292 42.059 -0.163 0.000 1.326 606 L HN 0.128 8.257 8.230 -0.167 0.000 0.435 607 T N 4.572 119.065 114.554 -0.103 0.000 3.068 607 T HA 0.311 4.627 4.350 -0.056 0.000 0.364 607 T C -1.244 173.435 174.700 -0.035 0.000 1.161 607 T CA -0.861 61.203 62.100 -0.061 0.000 1.155 607 T CB 0.049 68.885 68.868 -0.053 0.000 1.060 607 T HN 0.160 8.333 8.240 -0.112 0.000 0.513 608 G N 6.363 115.148 108.800 -0.025 0.000 2.343 608 G HA2 -0.151 3.810 3.960 0.001 0.000 0.465 608 G HA3 -0.151 3.807 3.960 -0.004 0.000 0.465 608 G C -2.095 172.807 174.900 0.003 0.000 1.282 608 G CA 0.147 45.244 45.100 -0.005 0.000 0.996 608 G HN -0.163 8.108 8.290 -0.031 0.000 0.521 609 S N -0.434 115.279 115.700 0.021 0.000 2.952 609 S HA 0.178 4.672 4.470 0.039 0.000 0.238 609 S C -1.454 173.181 174.600 0.058 0.000 0.780 609 S CA 0.166 58.387 58.200 0.036 0.000 1.150 609 S CB 1.117 64.330 63.200 0.022 0.000 1.320 609 S HN 0.239 8.562 8.310 0.023 0.000 0.540 610 S N -2.179 113.558 115.700 0.062 0.000 2.462 610 S HA 0.192 4.718 4.470 0.093 0.000 0.334 610 S C 0.250 174.881 174.600 0.053 0.000 0.733 610 S CA 0.411 58.651 58.200 0.068 0.000 0.766 610 S CB 1.206 64.437 63.200 0.051 0.000 1.105 610 S HN -0.656 7.686 8.310 0.053 0.000 0.505 611 G N 5.844 114.680 108.800 0.059 0.000 2.780 611 G HA2 -0.275 3.705 3.960 0.034 0.000 0.237 611 G HA3 -0.275 3.709 3.960 0.041 0.000 0.237 611 G C -1.495 173.429 174.900 0.040 0.000 1.965 611 G CA 0.024 45.149 45.100 0.042 0.000 1.577 611 G HN 0.366 8.702 8.290 0.076 0.000 0.543 612 T N 5.428 120.002 114.554 0.033 0.000 2.934 612 T HA 0.636 5.235 4.350 0.032 -0.230 0.328 612 T C -1.160 173.554 174.700 0.024 0.000 1.068 612 T CA -0.554 61.563 62.100 0.028 0.000 1.018 612 T CB 1.315 70.194 68.868 0.019 0.000 1.009 612 T HN -0.091 8.167 8.240 0.029 0.000 0.471 613 V N 9.657 129.589 119.914 0.030 0.000 2.311 613 V HA 0.280 4.654 4.120 -0.000 -0.254 0.275 613 V C -0.404 175.681 176.094 -0.016 0.000 1.022 613 V CA -1.902 60.405 62.300 0.011 0.000 0.830 613 V CB 0.789 32.636 31.823 0.039 0.000 1.012 613 V HN -0.037 8.179 8.190 0.043 0.000 0.452 614 T N 10.041 124.575 114.554 -0.034 0.000 2.909 614 T HA 0.706 5.320 4.350 -0.017 -0.274 0.286 614 T C -0.728 173.895 174.700 -0.128 0.000 1.002 614 T CA -1.121 60.955 62.100 -0.041 0.000 1.074 614 T CB 1.076 69.938 68.868 -0.010 0.000 0.984 614 T HN -0.344 7.879 8.240 -0.029 0.000 0.495 615 A N 4.260 126.975 122.820 -0.175 0.000 2.272 615 A HA 0.407 4.522 4.320 -0.587 -0.148 0.275 615 A C -1.208 176.215 177.584 -0.268 0.000 1.096 615 A CA -0.832 50.911 52.037 -0.489 0.000 0.822 615 A CB 1.542 19.879 19.000 -1.105 0.000 1.088 615 A HN -0.230 7.894 8.150 -0.044 0.000 0.495 616 R N -3.499 116.754 120.500 -0.412 0.000 2.707 616 R HA 0.490 4.831 4.340 0.002 0.000 0.272 616 R C -2.610 173.581 176.300 -0.182 0.000 1.011 616 R CA -2.907 53.098 56.100 -0.158 0.000 0.893 616 R CB 4.035 34.259 30.300 -0.126 0.000 1.233 616 R HN -0.146 7.710 8.270 -0.690 0.000 0.464 617 P HA 0.277 4.782 4.420 0.141 0.000 0.280 617 P C -1.263 176.040 177.300 0.006 0.000 1.244 617 P CA -0.268 62.880 63.100 0.080 0.000 0.784 617 P CB 0.681 32.461 31.700 0.134 0.000 0.913 618 N N 0.648 119.351 118.700 0.004 0.000 2.361 618 N HA 0.099 4.840 4.740 0.003 0.000 0.253 618 N C -0.274 175.249 175.510 0.022 0.000 1.413 618 N CA -0.011 53.037 53.050 -0.003 0.000 0.821 618 N CB 1.326 39.791 38.487 -0.037 0.000 1.380 618 N HN 0.296 8.691 8.380 0.026 0.000 0.493 619 G N 0.438 109.266 108.800 0.046 0.000 2.123 619 G HA2 -0.080 3.913 3.960 0.054 0.000 0.100 619 G HA3 -0.080 3.908 3.960 0.046 0.000 0.100 619 G C -1.188 173.758 174.900 0.077 0.000 1.023 619 G CA 0.729 45.862 45.100 0.055 0.000 1.101 619 G HN -0.224 8.102 8.290 0.060 0.000 0.331 620 S N 1.747 117.507 115.700 0.099 0.000 2.653 620 S HA 0.056 4.606 4.470 0.133 0.000 0.155 620 S C -1.269 173.421 174.600 0.150 0.000 0.868 620 S CA 0.066 58.337 58.200 0.118 0.000 0.958 620 S CB 0.660 63.911 63.200 0.085 0.000 1.694 620 S HN -0.003 8.366 8.310 0.098 0.000 0.550 621 G N 0.178 109.098 108.800 0.200 0.000 2.502 621 G HA2 0.350 4.552 3.960 0.215 0.000 0.311 621 G HA3 0.350 4.432 3.960 0.204 0.000 0.311 621 G C -1.291 173.842 174.900 0.388 0.000 1.270 621 G CA -0.493 44.749 45.100 0.238 0.000 0.948 621 G HN -0.099 8.314 8.290 0.206 0.000 0.487 622 N N 3.213 122.125 118.700 0.353 0.000 2.415 622 N HA 0.095 5.178 4.740 0.571 0.000 0.176 622 N C -0.297 175.560 175.510 0.577 0.000 1.042 622 N CA 0.979 54.291 53.050 0.435 0.000 0.902 622 N CB 0.978 39.589 38.487 0.207 0.000 0.986 622 N HN 0.359 8.894 8.380 0.258 0.000 0.447 623 S N -0.301 115.663 115.700 0.440 0.000 2.433 623 S HA 0.513 5.559 4.470 0.495 -0.279 0.310 623 S C -1.218 173.637 174.600 0.425 0.000 1.097 623 S CA -0.097 58.352 58.200 0.416 0.000 1.103 623 S CB 1.016 64.365 63.200 0.249 0.000 0.992 623 S HN -0.559 7.931 8.310 0.345 0.028 0.469 624 F N 2.466 122.507 119.950 0.151 0.000 2.565 624 F HA 0.505 5.100 4.527 -0.067 -0.109 0.313 624 F C -1.819 173.870 175.800 -0.186 0.000 1.091 624 F CA -2.880 55.070 58.000 -0.084 0.000 0.915 624 F CB 2.734 41.579 39.000 -0.257 0.000 1.208 624 F HN -0.238 8.347 8.300 0.474 0.000 0.453 625 G N -0.132 108.139 108.800 -0.881 0.000 2.389 625 G HA2 0.690 3.910 3.960 -1.234 0.000 0.317 625 G HA3 0.690 4.432 3.960 -0.623 -0.156 0.317 625 G C -2.119 172.075 174.900 -1.176 0.000 1.137 625 G CA -1.278 43.175 45.100 -1.077 0.000 0.870 625 G HN -0.109 7.455 8.290 -1.209 0.000 0.496 626 V N 1.994 121.499 119.914 -0.682 0.000 2.686 626 V HA 0.569 4.455 4.120 -0.677 -0.172 0.306 626 V C -0.805 174.795 176.094 -0.823 0.000 1.065 626 V CA -2.292 59.617 62.300 -0.651 0.000 0.894 626 V CB 3.768 35.364 31.823 -0.378 0.000 1.004 626 V HN 0.114 8.146 8.190 -0.413 -0.090 0.424 627 T N 7.934 122.025 114.554 -0.772 0.000 2.913 627 T HA 0.252 4.515 4.350 -0.355 -0.126 0.287 627 T C -1.150 172.852 174.700 -1.165 0.000 1.008 627 T CA 0.490 62.208 62.100 -0.635 0.000 1.067 627 T CB 0.977 69.658 68.868 -0.311 0.000 0.996 627 T HN 0.322 8.189 8.240 -0.622 0.000 0.513 628 F N 1.407 121.017 119.950 -0.568 0.000 2.562 628 F HA 0.385 4.913 4.527 -0.301 -0.182 0.319 628 F C -0.801 174.601 175.800 -0.664 0.000 1.154 628 F CA -1.415 56.204 58.000 -0.634 0.000 0.931 628 F CB 3.474 41.945 39.000 -0.882 0.000 1.198 628 F HN 0.251 8.150 8.300 -0.668 0.000 0.444 629 Y N 4.132 124.382 120.300 -0.083 0.000 2.425 629 Y HA -0.205 4.318 4.550 -0.044 0.000 0.331 629 Y C -0.085 175.848 175.900 0.056 0.000 1.157 629 Y CA 2.989 61.073 58.100 -0.027 0.000 1.372 629 Y CB 0.316 38.778 38.460 0.005 0.000 1.253 629 Y HN -0.093 8.347 8.280 0.152 -0.069 0.536 630 K N 2.367 122.936 120.400 0.282 0.000 2.102 630 K HA -0.063 4.463 4.320 0.342 0.000 0.208 630 K C -0.018 176.715 176.600 0.221 0.000 1.027 630 K CA 0.925 57.388 56.287 0.293 0.000 0.958 630 K CB 0.838 33.522 32.500 0.306 0.000 0.819 630 K HN -0.258 8.162 8.250 0.284 0.000 0.453 631 N N -3.295 115.521 118.700 0.194 0.000 2.686 631 N HA -0.262 4.545 4.740 0.112 0.000 0.249 631 N C 0.019 175.592 175.510 0.105 0.000 1.082 631 N CA 0.955 54.081 53.050 0.127 0.000 0.725 631 N CB -1.119 37.423 38.487 0.092 0.000 1.009 631 N HN 0.037 8.546 8.380 0.216 0.000 0.545 632 G N -6.702 102.168 108.800 0.117 0.000 2.183 632 G HA2 -0.308 3.697 3.960 0.075 0.000 0.168 632 G HA3 -0.308 3.700 3.960 0.081 0.000 0.168 632 G C -1.409 173.553 174.900 0.103 0.000 1.008 632 G CA -0.131 45.024 45.100 0.092 0.000 0.677 632 G HN 0.266 8.613 8.290 0.141 0.028 0.498 633 S N 0.336 116.125 115.700 0.148 0.000 2.474 633 S HA 0.261 4.798 4.470 0.112 0.000 0.321 633 S C -1.082 173.617 174.600 0.165 0.000 1.080 633 S CA -0.315 57.981 58.200 0.160 0.000 1.106 633 S CB 0.854 64.187 63.200 0.222 0.000 0.984 633 S HN -0.215 8.052 8.310 0.176 0.149 0.464 634 S N 4.226 119.971 115.700 0.075 0.000 2.559 634 S HA 0.051 4.530 4.470 0.016 0.000 0.226 634 S C -1.183 173.362 174.600 -0.092 0.000 1.000 634 S CA 0.498 58.699 58.200 0.002 0.000 0.948 634 S CB 1.012 64.211 63.200 -0.002 0.000 0.870 634 S HN 0.457 8.801 8.310 0.057 0.000 0.497 635 A N 2.971 125.756 122.820 -0.058 0.000 2.331 635 A HA 0.180 4.422 4.320 -0.129 0.000 0.283 635 A C -0.898 176.572 177.584 -0.191 0.000 1.142 635 A CA -0.193 51.780 52.037 -0.106 0.000 0.812 635 A CB 0.852 19.826 19.000 -0.044 0.000 1.074 635 A HN -0.563 7.541 8.150 0.009 0.051 0.497 636 T N 4.366 118.760 114.554 -0.268 0.000 2.889 636 T HA 0.248 4.290 4.350 -0.514 0.000 0.291 636 T C -2.061 172.534 174.700 -0.175 0.000 0.995 636 T CA -2.152 59.743 62.100 -0.343 0.000 1.092 636 T CB 0.556 69.211 68.868 -0.355 0.000 0.954 636 T HN -0.036 8.071 8.240 -0.221 0.000 0.506 637 P HA 0.033 4.385 4.420 -0.115 0.000 0.277 637 P C -1.246 176.048 177.300 -0.011 0.000 1.271 637 P CA -0.828 62.166 63.100 -0.178 0.000 0.795 637 P CB 1.183 32.589 31.700 -0.490 0.000 1.101 638 G N -2.902 105.919 108.800 0.036 0.000 2.659 638 G HA2 0.231 4.252 3.960 0.100 0.000 0.296 638 G HA3 0.231 4.387 3.960 0.325 0.000 0.296 638 G C -2.638 172.313 174.900 0.084 0.000 1.369 638 G CA -0.644 44.544 45.100 0.147 0.000 0.937 638 G HN -0.089 8.194 8.290 -0.011 0.000 0.485 639 A N 0.706 123.598 122.820 0.120 0.000 2.290 639 A HA 0.252 4.567 4.320 -0.008 0.000 0.310 639 A C -1.066 176.570 177.584 0.088 0.000 1.202 639 A CA -0.679 51.385 52.037 0.046 0.000 0.837 639 A CB 1.295 20.338 19.000 0.071 0.000 1.139 639 A HN 0.180 8.499 8.150 0.280 0.000 0.509 640 T N 3.216 117.809 114.554 0.065 0.000 2.875 640 T HA 0.160 4.539 4.350 0.049 0.000 0.284 640 T C -1.147 173.578 174.700 0.043 0.000 0.995 640 T CA -0.184 61.945 62.100 0.049 0.000 1.060 640 T CB 1.365 70.254 68.868 0.035 0.000 0.967 640 T HN -0.250 8.024 8.240 0.057 0.000 0.476 641 c N 2.531 121.146 118.600 0.025 0.000 3.079 641 c HA 0.291 4.858 4.570 -0.006 0.000 0.246 641 c C -2.278 171.807 174.090 -0.008 0.000 1.025 641 c CA -0.299 56.029 56.329 -0.002 0.000 1.081 641 c CB -1.153 41.343 42.510 -0.023 0.000 1.757 641 c HN 0.531 8.776 8.230 0.025 0.000 0.646 642 A N 1.419 124.237 122.820 -0.003 0.000 2.593 642 A HA 0.307 4.620 4.320 -0.010 0.000 0.290 642 A C -1.889 175.692 177.584 -0.005 0.000 1.126 642 A CA -0.610 51.424 52.037 -0.005 0.000 0.695 642 A CB 2.956 21.956 19.000 0.001 0.000 1.290 642 A HN -0.376 7.775 8.150 0.001 0.000 0.414 643 T N -1.388 113.162 114.554 -0.006 0.000 2.853 643 T HA 0.335 4.682 4.350 -0.005 0.000 0.317 643 T C -0.170 174.528 174.700 -0.003 0.000 1.059 643 T CA -0.638 61.459 62.100 -0.005 0.000 0.954 643 T CB -0.428 68.436 68.868 -0.008 0.000 0.994 643 T HN -0.081 8.155 8.240 -0.007 0.000 0.479 644 G N 0.000 108.800 108.800 -0.001 0.000 5.446 644 G HA2 0.000 nan 3.960 nan 0.000 0.244 644 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 644 G CA 0.000 45.100 45.100 0.000 0.000 0.502 644 G HN 0.000 8.290 8.290 -0.000 0.000 0.925