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 2rqh_1_B DATA FIRST_RESID 541 DATA SEQUENCE GQEPLTASML ASAPPQEQKQ MLGERLFPLI QAMHPTLAGK ITGMLLEIDN DATA SEQUENCE SELLHMLESP ESLRSKVDEA VAVLQAHQAK EAA 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 541 G HA2 0.000 nan 3.960 nan 0.000 0.244 541 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 541 G C 0.000 174.903 174.900 0.005 0.000 0.946 541 G CA 0.000 45.102 45.100 0.003 0.000 0.502 542 Q N -0.199 119.604 119.800 0.006 0.000 2.399 542 Q HA 0.162 4.507 4.340 0.007 0.000 0.276 542 Q C -0.511 175.491 176.000 0.004 0.000 1.098 542 Q CA -0.533 55.274 55.803 0.008 0.000 0.827 542 Q CB 1.540 30.287 28.738 0.015 0.000 1.386 542 Q HN 0.011 8.283 8.270 0.004 0.000 0.443 543 E N 1.740 121.942 120.200 0.004 0.000 2.371 543 E HA 0.257 4.607 4.350 -0.001 0.000 0.257 543 E C -1.308 175.293 176.600 0.003 0.000 1.134 543 E CA -1.466 54.935 56.400 0.002 0.000 0.919 543 E CB 0.000 29.701 29.700 0.002 0.000 1.025 543 E HN 0.199 8.562 8.360 0.006 0.000 0.438 544 P HA -0.006 4.414 4.420 0.000 0.000 0.288 544 P C -1.400 175.902 177.300 0.002 0.000 1.291 544 P CA -0.282 62.818 63.100 -0.001 0.000 0.766 544 P CB 0.657 32.353 31.700 -0.007 0.000 1.242 545 L N -3.800 117.424 121.223 0.001 0.000 2.322 545 L HA 0.296 4.639 4.340 0.005 0.000 0.269 545 L C -0.139 176.731 176.870 -0.001 0.000 1.012 545 L CA -0.498 54.344 54.840 0.004 0.000 0.815 545 L CB 1.146 43.210 42.059 0.009 0.000 1.295 545 L HN 0.044 8.274 8.230 -0.001 0.000 0.438 546 T N -4.249 110.306 114.554 0.001 0.000 2.894 546 T HA 0.240 4.587 4.350 -0.005 0.000 0.309 546 T C 0.397 175.099 174.700 0.004 0.000 1.208 546 T CA -2.089 60.011 62.100 -0.001 0.000 1.016 546 T CB 3.372 72.238 68.868 -0.003 0.000 1.192 546 T HN -0.323 7.919 8.240 0.004 0.000 0.491 547 A N 3.461 126.284 122.820 0.005 0.000 1.986 547 A HA -0.320 4.007 4.320 0.013 0.000 0.220 547 A C 2.092 179.681 177.584 0.009 0.000 1.171 547 A CA 3.013 55.057 52.037 0.010 0.000 0.640 547 A CB -0.610 18.399 19.000 0.014 0.000 0.811 547 A HN 0.702 8.853 8.150 0.002 0.000 0.451 548 S N -3.015 112.688 115.700 0.006 0.000 2.383 548 S HA -0.208 4.266 4.470 0.007 0.000 0.227 548 S C 1.989 176.593 174.600 0.006 0.000 1.026 548 S CA 2.690 60.893 58.200 0.006 0.000 0.981 548 S CB -0.308 62.895 63.200 0.004 0.000 0.818 548 S HN -0.022 8.261 8.310 0.005 0.029 0.472 549 M N 2.906 122.510 119.600 0.006 0.000 2.236 549 M HA -0.176 4.308 4.480 0.006 0.000 0.266 549 M C 1.522 177.827 176.300 0.008 0.000 1.070 549 M CA 2.955 58.259 55.300 0.006 0.000 1.137 549 M CB 0.449 33.053 32.600 0.006 0.000 1.378 549 M HN -0.364 7.805 8.290 0.005 0.124 0.426 550 L N -3.047 118.181 121.223 0.009 0.000 2.191 550 L HA -0.217 4.130 4.340 0.011 0.000 0.212 550 L C 1.248 178.124 176.870 0.010 0.000 1.103 550 L CA 2.088 56.934 54.840 0.010 0.000 0.769 550 L CB -1.063 41.004 42.059 0.013 0.000 0.908 550 L HN 0.037 8.272 8.230 0.009 0.000 0.438 551 A N -3.824 119.001 122.820 0.009 0.000 1.930 551 A HA -0.156 4.169 4.320 0.009 0.000 0.215 551 A C 0.774 178.362 177.584 0.007 0.000 1.176 551 A CA 1.721 53.763 52.037 0.008 0.000 0.632 551 A CB 0.335 19.340 19.000 0.008 0.000 0.819 551 A HN -0.630 7.492 8.150 0.009 0.034 0.445 552 S N -0.858 114.846 115.700 0.006 0.000 2.365 552 S HA -0.324 4.149 4.470 0.005 0.000 0.225 552 S C 0.369 174.973 174.600 0.005 0.000 1.039 552 S CA 2.738 60.941 58.200 0.006 0.000 1.033 552 S CB 0.287 63.491 63.200 0.005 0.000 0.887 552 S HN -0.621 7.609 8.310 0.007 0.084 0.447 553 A N 1.227 124.051 122.820 0.006 0.000 2.287 553 A HA 0.319 4.642 4.320 0.005 0.000 0.273 553 A C -2.864 174.723 177.584 0.006 0.000 1.091 553 A CA -2.084 49.957 52.037 0.006 0.000 0.817 553 A CB -0.089 18.915 19.000 0.007 0.000 1.069 553 A HN -0.767 7.387 8.150 0.007 0.000 0.492 554 P HA 0.249 4.672 4.420 0.005 0.000 0.273 554 P C -1.226 176.077 177.300 0.006 0.000 1.250 554 P CA -1.563 61.540 63.100 0.005 0.000 0.793 554 P CB -0.772 30.930 31.700 0.004 0.000 1.011 555 P HA -0.127 4.394 4.420 0.007 -0.097 0.226 555 P C 0.851 178.154 177.300 0.005 0.000 1.153 555 P CA 2.281 65.385 63.100 0.006 0.000 0.777 555 P CB 0.140 31.843 31.700 0.005 0.000 0.794 556 Q N -2.648 117.154 119.800 0.004 0.000 2.302 556 Q HA -0.042 4.300 4.340 0.003 0.000 0.202 556 Q C 1.130 177.132 176.000 0.003 0.000 0.936 556 Q CA 2.477 58.282 55.803 0.003 0.000 0.886 556 Q CB -0.674 28.065 28.738 0.002 0.000 0.986 556 Q HN 0.268 8.484 8.270 0.004 0.056 0.487 557 E N -0.870 119.333 120.200 0.004 0.000 2.276 557 E HA 0.016 4.368 4.350 0.003 0.000 0.193 557 E C 1.982 178.587 176.600 0.007 0.000 0.983 557 E CA 1.028 57.431 56.400 0.005 0.000 0.861 557 E CB 0.144 29.847 29.700 0.004 0.000 0.817 557 E HN -0.680 7.576 8.360 0.004 0.107 0.485 558 Q N -0.220 119.585 119.800 0.008 0.000 2.077 558 Q HA -0.420 3.927 4.340 0.012 0.000 0.206 558 Q C 1.982 177.990 176.000 0.013 0.000 0.989 558 Q CA 3.947 59.757 55.803 0.011 0.000 0.853 558 Q CB -0.266 28.478 28.738 0.011 0.000 0.907 558 Q HN -0.100 8.174 8.270 0.007 0.000 0.418 559 K N -1.847 118.560 120.400 0.012 0.000 2.044 559 K HA -0.416 3.913 4.320 0.015 0.000 0.210 559 K C 2.176 178.785 176.600 0.014 0.000 1.049 559 K CA 3.174 59.468 56.287 0.013 0.000 0.927 559 K CB -0.869 31.637 32.500 0.009 0.000 0.713 559 K HN -0.270 7.985 8.250 0.010 0.000 0.443 560 Q N -1.289 118.517 119.800 0.010 0.000 2.124 560 Q HA -0.279 4.065 4.340 0.007 0.000 0.202 560 Q C 2.763 178.773 176.000 0.018 0.000 0.977 560 Q CA 2.412 58.220 55.803 0.009 0.000 0.850 560 Q CB -0.775 27.965 28.738 0.003 0.000 0.901 560 Q HN -0.158 8.116 8.270 0.008 0.000 0.429 561 M N -0.191 119.421 119.600 0.019 0.000 2.059 561 M HA -0.420 4.076 4.480 0.026 0.000 0.259 561 M C 2.230 178.549 176.300 0.032 0.000 1.072 561 M CA 4.120 59.434 55.300 0.024 0.000 1.117 561 M CB -0.261 32.350 32.600 0.019 0.000 1.320 561 M HN -0.232 7.969 8.290 0.015 0.098 0.408 562 L N -2.137 119.104 121.223 0.029 0.000 2.013 562 L HA -0.465 3.894 4.340 0.031 0.000 0.212 562 L C 2.512 179.410 176.870 0.046 0.000 1.073 562 L CA 2.887 57.747 54.840 0.033 0.000 0.753 562 L CB -0.642 41.433 42.059 0.028 0.000 0.890 562 L HN 0.123 8.367 8.230 0.024 0.000 0.432 563 G N -3.022 105.805 108.800 0.046 0.000 2.422 563 G HA2 -0.396 3.605 3.960 0.068 0.000 0.218 563 G HA3 -0.396 3.593 3.960 0.047 0.000 0.218 563 G C 1.124 176.082 174.900 0.098 0.000 1.146 563 G CA 1.760 46.897 45.100 0.062 0.000 0.769 563 G HN -0.021 8.290 8.290 0.035 0.000 0.547 564 E N 2.038 122.286 120.200 0.080 0.000 2.085 564 E HA -0.336 4.086 4.350 0.120 0.000 0.194 564 E C 1.954 178.651 176.600 0.163 0.000 0.994 564 E CA 2.985 59.452 56.400 0.112 0.000 0.801 564 E CB -0.155 29.586 29.700 0.067 0.000 0.743 564 E HN -0.015 8.190 8.360 0.054 0.187 0.453 565 R N -2.534 118.026 120.500 0.100 0.000 2.153 565 R HA -0.096 4.289 4.340 0.076 0.000 0.218 565 R C 2.386 178.724 176.300 0.063 0.000 1.072 565 R CA 2.170 58.314 56.100 0.073 0.000 0.990 565 R CB 0.349 30.674 30.300 0.042 0.000 0.889 565 R HN -0.402 7.914 8.270 0.076 0.000 0.452 566 L N -0.778 120.494 121.223 0.082 0.000 2.313 566 L HA -0.278 4.083 4.340 0.036 0.000 0.214 566 L C 1.401 178.329 176.870 0.097 0.000 1.119 566 L CA 2.639 57.520 54.840 0.069 0.000 0.809 566 L CB -0.347 41.754 42.059 0.070 0.000 0.933 566 L HN -0.075 8.091 8.230 0.090 0.118 0.449 567 F N 2.026 121.984 119.950 0.012 0.000 2.043 567 F HA -0.136 4.401 4.527 0.017 0.000 0.297 567 F C -1.067 174.741 175.800 0.014 0.000 1.121 567 F CA 3.830 61.839 58.000 0.014 0.000 1.199 567 F CB -2.880 36.126 39.000 0.010 0.000 0.968 567 F HN 0.051 8.378 8.300 0.271 0.135 0.478 568 P HA -0.203 3.599 4.420 -1.030 0.000 0.219 568 P C 1.407 178.523 177.300 -0.306 0.000 1.150 568 P CA 2.342 65.044 63.100 -0.664 0.000 0.814 568 P CB -0.447 31.029 31.700 -0.374 0.000 0.787 569 L N -1.764 119.364 121.223 -0.159 0.000 1.970 569 L HA -0.354 3.935 4.340 -0.085 0.000 0.212 569 L C 2.764 179.591 176.870 -0.071 0.000 1.071 569 L CA 3.055 57.844 54.840 -0.084 0.000 0.751 569 L CB -0.114 41.925 42.059 -0.032 0.000 0.889 569 L HN -0.895 7.165 8.230 -0.121 0.097 0.432 570 I N -3.341 117.205 120.570 -0.040 0.000 2.928 570 I HA -0.414 3.769 4.170 0.021 0.000 0.266 570 I C 1.238 177.341 176.117 -0.024 0.000 1.234 570 I CA 3.090 64.396 61.300 0.010 0.000 1.483 570 I CB -0.477 37.566 38.000 0.073 0.000 1.097 570 I HN 0.046 8.239 8.210 -0.029 0.000 0.455 571 Q N 1.631 121.359 119.800 -0.119 0.000 2.297 571 Q HA -0.287 4.018 4.340 -0.059 0.000 0.208 571 Q C 0.576 176.504 176.000 -0.120 0.000 0.981 571 Q CA 2.877 58.587 55.803 -0.155 0.000 0.876 571 Q CB -0.461 28.026 28.738 -0.419 0.000 0.921 571 Q HN -0.222 7.796 8.270 -0.181 0.144 0.446 572 A N -2.627 120.122 122.820 -0.118 0.000 2.208 572 A HA -0.075 4.185 4.320 -0.100 0.000 0.209 572 A C 0.231 177.745 177.584 -0.116 0.000 1.161 572 A CA 1.441 53.416 52.037 -0.103 0.000 0.782 572 A CB 0.453 19.398 19.000 -0.092 0.000 0.816 572 A HN -0.411 7.618 8.150 -0.118 0.050 0.477 573 M N -4.176 115.343 119.600 -0.135 0.000 3.112 573 M HA 0.098 4.410 4.480 -0.280 0.000 0.229 573 M C 0.771 176.788 176.300 -0.472 0.000 1.673 573 M CA 1.678 56.804 55.300 -0.290 0.000 1.303 573 M CB 2.490 34.952 32.600 -0.229 0.000 1.159 573 M HN -0.195 7.835 8.290 -0.092 0.205 0.588 574 H N -2.368 116.699 119.070 -0.005 0.000 2.348 574 H HA 0.445 5.005 4.556 0.007 0.000 0.232 574 H C -1.602 173.737 175.328 0.019 0.000 1.419 574 H CA -1.885 54.168 56.048 0.008 0.000 1.416 574 H CB -0.071 29.699 29.762 0.013 0.000 1.510 574 H HN 0.075 8.367 8.280 0.021 0.000 0.507 575 P HA -0.052 4.423 4.420 0.092 0.000 0.223 575 P C 1.625 178.987 177.300 0.105 0.000 1.151 575 P CA 1.627 64.774 63.100 0.079 0.000 0.787 575 P CB 0.349 32.068 31.700 0.032 0.000 0.788 576 T N 1.124 115.734 114.554 0.094 0.000 2.699 576 T HA -0.255 4.134 4.350 0.066 0.000 0.268 576 T C 0.394 175.142 174.700 0.079 0.000 1.036 576 T CA 2.898 65.045 62.100 0.079 0.000 1.147 576 T CB -0.015 68.897 68.868 0.074 0.000 0.862 576 T HN 0.245 8.503 8.240 0.095 0.039 0.446 577 L N -2.776 118.502 121.223 0.091 0.000 3.313 577 L HA 0.477 4.856 4.340 0.064 0.000 0.320 577 L C -0.847 176.078 176.870 0.091 0.000 1.304 577 L CA -1.370 53.513 54.840 0.072 0.000 0.920 577 L CB -1.037 41.046 42.059 0.040 0.000 1.357 577 L HN -0.678 7.615 8.230 0.115 0.005 0.602 578 A N 2.201 125.104 122.820 0.138 0.000 1.903 578 A HA -0.352 4.081 4.320 0.140 -0.029 0.219 578 A C 1.736 179.413 177.584 0.156 0.000 1.191 578 A CA 3.799 55.935 52.037 0.166 0.000 0.638 578 A CB -0.194 18.943 19.000 0.228 0.000 0.823 578 A HN -0.747 7.380 8.150 0.147 0.111 0.451 579 G N -2.740 106.149 108.800 0.150 0.000 2.421 579 G HA2 -0.435 3.587 3.960 0.102 0.000 0.216 579 G HA3 -0.435 3.543 3.960 0.030 0.000 0.216 579 G C 0.917 175.844 174.900 0.046 0.000 1.171 579 G CA 1.924 47.072 45.100 0.080 0.000 0.775 579 G HN 0.432 8.819 8.290 0.163 0.000 0.543 580 K N 1.887 122.308 120.400 0.035 0.000 1.987 580 K HA -0.293 4.032 4.320 0.008 0.000 0.216 580 K C 2.317 178.927 176.600 0.017 0.000 1.051 580 K CA 2.590 58.887 56.287 0.017 0.000 0.942 580 K CB -0.276 32.230 32.500 0.011 0.000 0.722 580 K HN -0.654 7.622 8.250 0.043 0.000 0.444 581 I N -6.756 113.827 120.570 0.020 0.000 2.361 581 I HA -0.155 4.014 4.170 -0.002 0.000 0.251 581 I C 1.982 178.114 176.117 0.024 0.000 1.133 581 I CA 2.982 64.288 61.300 0.010 0.000 1.413 581 I CB -0.787 37.210 38.000 -0.005 0.000 1.073 581 I HN -0.103 8.124 8.210 0.028 0.000 0.424 582 T N 2.508 117.090 114.554 0.045 0.000 2.915 582 T HA -0.286 4.094 4.350 0.049 0.000 0.269 582 T C 2.453 177.175 174.700 0.036 0.000 1.071 582 T CA 5.163 67.295 62.100 0.053 0.000 1.132 582 T CB -0.678 68.242 68.868 0.086 0.000 0.878 582 T HN 0.174 8.346 8.240 0.057 0.102 0.479 583 G N 1.370 110.186 108.800 0.026 0.000 2.414 583 G HA2 -0.229 3.740 3.960 0.016 0.000 0.215 583 G HA3 -0.229 3.736 3.960 0.010 0.000 0.215 583 G C 0.986 175.894 174.900 0.013 0.000 1.188 583 G CA 2.024 47.133 45.100 0.015 0.000 0.783 583 G HN 0.083 8.246 8.290 0.027 0.143 0.537 584 M N 0.298 119.904 119.600 0.010 0.000 2.132 584 M HA -0.229 4.255 4.480 0.007 0.000 0.263 584 M C 1.960 178.267 176.300 0.011 0.000 1.065 584 M CA 3.200 58.505 55.300 0.008 0.000 1.122 584 M CB -0.498 32.105 32.600 0.004 0.000 1.365 584 M HN -0.799 7.497 8.290 0.010 0.000 0.411 585 L N -0.791 120.440 121.223 0.014 0.000 1.970 585 L HA -0.263 4.085 4.340 0.013 0.000 0.212 585 L C 2.957 179.838 176.870 0.020 0.000 1.071 585 L CA 3.109 57.959 54.840 0.017 0.000 0.751 585 L CB -1.310 40.762 42.059 0.021 0.000 0.889 585 L HN -0.004 8.235 8.230 0.014 0.000 0.432 586 L N -5.617 115.620 121.223 0.023 0.000 2.265 586 L HA -0.211 4.144 4.340 0.025 0.000 0.215 586 L C 1.018 177.899 176.870 0.018 0.000 1.117 586 L CA 2.728 57.582 54.840 0.023 0.000 0.782 586 L CB -0.606 41.469 42.059 0.027 0.000 0.914 586 L HN -0.250 7.995 8.230 0.025 0.000 0.441 587 E N -2.641 117.567 120.200 0.015 0.000 2.358 587 E HA -0.251 4.106 4.350 0.011 0.000 0.195 587 E C 1.621 178.227 176.600 0.011 0.000 1.010 587 E CA 1.038 57.445 56.400 0.011 0.000 0.856 587 E CB 0.343 30.048 29.700 0.009 0.000 0.795 587 E HN -0.684 7.536 8.360 0.015 0.148 0.504 588 I N -1.123 119.454 120.570 0.012 0.000 2.068 588 I HA -0.408 3.768 4.170 0.009 0.000 0.238 588 I C -0.054 176.070 176.117 0.011 0.000 1.046 588 I CA 3.048 64.355 61.300 0.011 0.000 1.306 588 I CB 0.394 38.402 38.000 0.013 0.000 1.023 588 I HN -0.474 7.570 8.210 0.014 0.174 0.399 589 D N -5.919 114.489 120.400 0.014 0.000 2.602 589 D HA 0.003 4.650 4.640 0.012 0.000 0.215 589 D C -0.764 175.548 176.300 0.019 0.000 1.148 589 D CA -0.198 53.811 54.000 0.014 0.000 0.764 589 D CB 1.638 42.445 40.800 0.012 0.000 2.364 589 D HN -0.395 7.985 8.370 0.017 0.000 0.484 590 N N 3.669 122.380 118.700 0.019 0.000 2.309 590 N HA -0.271 4.483 4.740 0.024 0.000 0.182 590 N C 1.581 177.108 175.510 0.028 0.000 1.018 590 N CA 3.236 56.299 53.050 0.022 0.000 0.876 590 N CB 0.258 38.756 38.487 0.019 0.000 0.972 590 N HN 0.466 8.856 8.380 0.016 0.000 0.434 591 S N -0.154 115.561 115.700 0.024 0.000 2.348 591 S HA -0.263 4.226 4.470 0.031 0.000 0.221 591 S C 1.664 176.289 174.600 0.040 0.000 1.033 591 S CA 3.854 62.071 58.200 0.028 0.000 1.010 591 S CB -0.107 63.102 63.200 0.015 0.000 0.891 591 S HN -0.090 8.203 8.310 0.019 0.029 0.442 592 E N -0.301 119.919 120.200 0.033 0.000 2.072 592 E HA -0.219 4.156 4.350 0.040 0.000 0.190 592 E C 2.374 179.016 176.600 0.069 0.000 0.982 592 E CA 2.537 58.963 56.400 0.042 0.000 0.803 592 E CB -0.293 29.421 29.700 0.024 0.000 0.755 592 E HN 0.031 8.405 8.360 0.024 0.000 0.453 593 L N -0.305 120.948 121.223 0.051 0.000 2.043 593 L HA -0.349 4.019 4.340 0.048 0.000 0.212 593 L C 2.376 179.279 176.870 0.055 0.000 1.075 593 L CA 3.093 57.961 54.840 0.048 0.000 0.752 593 L CB -0.440 41.639 42.059 0.034 0.000 0.891 593 L HN -0.078 8.175 8.230 0.039 0.000 0.432 594 L N -3.870 117.387 121.223 0.058 0.000 2.089 594 L HA -0.489 3.870 4.340 0.031 0.000 0.213 594 L C 2.187 179.094 176.870 0.060 0.000 1.079 594 L CA 3.066 57.938 54.840 0.052 0.000 0.758 594 L CB -0.481 41.611 42.059 0.056 0.000 0.891 594 L HN -0.279 7.979 8.230 0.054 0.004 0.433 595 H N -2.007 117.067 119.070 0.006 0.000 2.482 595 H HA -0.056 4.503 4.556 0.005 0.000 0.286 595 H C 2.301 177.633 175.328 0.006 0.000 1.017 595 H CA 2.543 58.594 56.048 0.005 0.000 1.322 595 H CB 0.813 30.578 29.762 0.005 0.000 1.426 595 H HN -0.655 7.623 8.280 0.186 0.114 0.546 596 M N -0.591 119.075 119.600 0.109 0.000 2.213 596 M HA -0.361 4.171 4.480 0.087 0.000 0.263 596 M C 2.510 178.819 176.300 0.015 0.000 1.062 596 M CA 3.867 59.206 55.300 0.065 0.000 1.105 596 M CB 0.091 32.724 32.600 0.056 0.000 1.385 596 M HN -0.179 8.067 8.290 0.119 0.116 0.417 597 L N -1.667 119.554 121.223 -0.003 0.000 2.021 597 L HA -0.332 4.005 4.340 -0.005 0.000 0.215 597 L C 1.062 177.908 176.870 -0.040 0.000 1.074 597 L CA 2.771 57.600 54.840 -0.018 0.000 0.760 597 L CB -0.767 41.279 42.059 -0.022 0.000 0.889 597 L HN -0.258 7.956 8.230 0.008 0.021 0.433 598 E N -4.335 115.814 120.200 -0.085 0.000 2.403 598 E HA 0.044 4.355 4.350 -0.065 0.000 0.188 598 E C -0.559 175.992 176.600 -0.082 0.000 1.056 598 E CA -0.265 56.075 56.400 -0.099 0.000 0.892 598 E CB -0.006 29.602 29.700 -0.154 0.000 1.049 598 E HN -0.414 7.875 8.360 -0.118 0.000 0.465 599 S N 0.415 116.093 115.700 -0.038 0.000 2.150 599 S HA 0.516 4.988 4.470 0.004 0.000 0.171 599 S C -1.307 173.302 174.600 0.015 0.000 1.620 599 S CA -3.855 54.350 58.200 0.008 0.000 1.190 599 S CB 0.167 63.409 63.200 0.070 0.000 1.102 599 S HN -0.115 7.942 8.310 -0.030 0.235 0.464 600 P HA -0.052 4.373 4.420 0.008 0.000 0.234 600 P C 0.535 177.843 177.300 0.014 0.000 1.167 600 P CA 1.222 64.326 63.100 0.007 0.000 0.763 600 P CB 0.101 31.802 31.700 0.000 0.000 0.835 601 E N -3.452 116.760 120.200 0.019 0.000 2.318 601 E HA -0.052 4.308 4.350 0.018 0.000 0.193 601 E C 0.648 177.263 176.600 0.025 0.000 0.998 601 E CA 1.859 58.272 56.400 0.021 0.000 0.859 601 E CB -0.738 28.976 29.700 0.023 0.000 0.812 601 E HN 0.356 8.653 8.360 0.021 0.076 0.492 602 S N -0.965 114.754 115.700 0.032 0.000 2.502 602 S HA 0.160 4.647 4.470 0.028 0.000 0.228 602 S C 1.220 175.838 174.600 0.030 0.000 1.061 602 S CA 1.976 60.196 58.200 0.033 0.000 0.935 602 S CB 2.102 65.328 63.200 0.044 0.000 0.809 602 S HN -0.636 7.585 8.310 0.034 0.109 0.510 603 L N 1.992 123.233 121.223 0.030 0.000 1.956 603 L HA -0.259 4.099 4.340 0.030 0.000 0.216 603 L C -0.144 176.745 176.870 0.031 0.000 1.073 603 L CA 3.675 58.532 54.840 0.029 0.000 0.762 603 L CB -0.282 41.791 42.059 0.024 0.000 0.889 603 L HN 0.160 8.408 8.230 0.030 0.000 0.433 604 R N -3.461 117.058 120.500 0.031 0.000 2.139 604 R HA -0.407 3.965 4.340 0.052 0.000 0.243 604 R C 1.926 178.248 176.300 0.037 0.000 1.145 604 R CA 3.016 59.140 56.100 0.040 0.000 0.976 604 R CB -1.631 28.689 30.300 0.033 0.000 0.866 604 R HN -0.296 7.989 8.270 0.026 0.000 0.449 605 S N -0.030 115.686 115.700 0.028 0.000 2.343 605 S HA -0.304 4.180 4.470 0.022 0.000 0.219 605 S C 1.974 176.584 174.600 0.017 0.000 1.033 605 S CA 3.236 61.449 58.200 0.022 0.000 1.014 605 S CB -0.531 62.681 63.200 0.019 0.000 0.915 605 S HN -0.307 7.898 8.310 0.027 0.121 0.435 606 K N 1.280 121.691 120.400 0.017 0.000 2.032 606 K HA -0.315 4.010 4.320 0.007 0.000 0.209 606 K C 2.375 178.976 176.600 0.002 0.000 1.048 606 K CA 3.072 59.365 56.287 0.011 0.000 0.927 606 K CB -0.252 32.257 32.500 0.015 0.000 0.712 606 K HN -0.309 7.953 8.250 0.021 0.000 0.441 607 V N 0.301 120.222 119.914 0.012 0.000 2.231 607 V HA -0.594 3.516 4.120 -0.016 0.000 0.248 607 V C 1.608 177.675 176.094 -0.045 0.000 1.054 607 V CA 4.999 67.298 62.300 -0.001 0.000 1.015 607 V CB -0.835 31.024 31.823 0.060 0.000 0.638 607 V HN -0.040 8.165 8.190 0.024 0.000 0.444 608 D N -0.834 119.565 120.400 -0.001 0.000 2.123 608 D HA -0.363 4.260 4.640 -0.029 0.000 0.196 608 D C 2.391 178.672 176.300 -0.031 0.000 0.992 608 D CA 3.917 57.912 54.000 -0.009 0.000 0.833 608 D CB 0.039 40.858 40.800 0.030 0.000 0.954 608 D HN -0.267 8.121 8.370 0.029 0.000 0.455 609 E N -0.749 119.441 120.200 -0.017 0.000 2.070 609 E HA -0.402 3.942 4.350 -0.009 0.000 0.197 609 E C 2.296 178.880 176.600 -0.028 0.000 1.004 609 E CA 2.816 59.207 56.400 -0.015 0.000 0.805 609 E CB -0.097 29.600 29.700 -0.006 0.000 0.744 609 E HN -0.278 8.072 8.360 -0.006 0.005 0.451 610 A N -0.759 122.036 122.820 -0.041 0.000 1.858 610 A HA -0.235 4.068 4.320 -0.028 0.000 0.216 610 A C 2.193 179.732 177.584 -0.074 0.000 1.190 610 A CA 3.074 55.081 52.037 -0.049 0.000 0.617 610 A CB -0.523 18.447 19.000 -0.051 0.000 0.827 610 A HN -0.250 7.877 8.150 -0.039 0.000 0.443 611 V N -1.275 118.555 119.914 -0.140 0.000 2.380 611 V HA -0.589 3.425 4.120 -0.176 0.000 0.251 611 V C 1.839 177.886 176.094 -0.079 0.000 1.063 611 V CA 4.694 66.887 62.300 -0.177 0.000 1.055 611 V CB -0.262 31.353 31.823 -0.348 0.000 0.657 611 V HN -0.220 7.872 8.190 -0.164 0.000 0.455 612 A N -1.712 121.078 122.820 -0.050 0.000 1.970 612 A HA -0.148 4.166 4.320 -0.011 0.000 0.216 612 A C 1.752 179.333 177.584 -0.006 0.000 1.170 612 A CA 3.011 55.038 52.037 -0.017 0.000 0.645 612 A CB -0.651 18.344 19.000 -0.009 0.000 0.816 612 A HN -0.173 7.835 8.150 -0.056 0.107 0.447 613 V N 0.742 120.651 119.914 -0.008 0.000 2.688 613 V HA -0.340 3.788 4.120 0.013 0.000 0.256 613 V C 1.074 177.185 176.094 0.028 0.000 1.084 613 V CA 3.293 65.599 62.300 0.010 0.000 1.103 613 V CB 0.093 31.921 31.823 0.008 0.000 0.688 613 V HN -0.794 7.278 8.190 -0.020 0.106 0.480 614 L N -0.082 121.148 121.223 0.012 0.000 2.007 614 L HA -0.378 3.981 4.340 0.031 0.000 0.205 614 L C 1.410 178.304 176.870 0.040 0.000 1.073 614 L CA 3.501 58.353 54.840 0.020 0.000 0.744 614 L CB -0.719 41.336 42.059 -0.006 0.000 0.898 614 L HN -0.699 7.375 8.230 -0.009 0.150 0.435 615 Q N -2.528 117.287 119.800 0.025 0.000 2.197 615 Q HA -0.446 3.913 4.340 0.032 0.000 0.207 615 Q C 2.517 178.542 176.000 0.041 0.000 0.984 615 Q CA 2.655 58.476 55.803 0.030 0.000 0.869 615 Q CB -0.353 28.397 28.738 0.019 0.000 0.906 615 Q HN -0.504 7.773 8.270 0.012 0.000 0.426 616 A N -1.831 121.012 122.820 0.039 0.000 1.859 616 A HA -0.277 4.052 4.320 0.014 0.000 0.217 616 A C 1.191 178.804 177.584 0.050 0.000 1.198 616 A CA 2.510 54.564 52.037 0.030 0.000 0.629 616 A CB -0.769 18.242 19.000 0.017 0.000 0.830 616 A HN -0.486 7.662 8.150 0.033 0.021 0.446 617 H N -1.480 117.587 119.070 -0.005 0.000 2.268 617 H HA -0.125 4.429 4.556 -0.003 0.000 0.304 617 H C 0.648 175.974 175.328 -0.002 0.000 1.064 617 H CA 1.712 57.758 56.048 -0.003 0.000 1.316 617 H CB 0.951 30.710 29.762 -0.004 0.000 1.386 617 H HN -0.264 8.116 8.280 0.167 0.000 0.496 618 Q N -3.176 116.735 119.800 0.185 0.000 2.545 618 Q HA 0.108 4.498 4.340 0.083 0.000 0.273 618 Q C -2.488 173.537 176.000 0.041 0.000 0.975 618 Q CA -0.035 55.823 55.803 0.091 0.000 0.876 618 Q CB 2.859 31.641 28.738 0.073 0.000 1.472 618 Q HN -0.492 7.878 8.270 0.166 0.000 0.389 619 A N 3.076 125.915 122.820 0.030 0.000 2.330 619 A HA 0.345 4.674 4.320 0.015 0.000 0.313 619 A C -0.856 176.736 177.584 0.014 0.000 1.124 619 A CA -0.368 51.681 52.037 0.019 0.000 0.774 619 A CB 0.931 19.944 19.000 0.021 0.000 1.198 619 A HN 0.278 8.448 8.150 0.034 0.000 0.465 620 K N 2.796 123.201 120.400 0.008 0.000 2.168 620 K HA 0.156 4.481 4.320 0.007 0.000 0.239 620 K C -0.334 176.272 176.600 0.010 0.000 0.999 620 K CA -0.654 55.637 56.287 0.007 0.000 0.900 620 K CB 1.113 33.613 32.500 0.001 0.000 1.111 620 K HN 0.320 8.574 8.250 0.007 0.000 0.452 621 E N 1.839 122.044 120.200 0.009 0.000 2.427 621 E HA 0.123 4.481 4.350 0.013 0.000 0.259 621 E C -1.530 175.076 176.600 0.010 0.000 1.267 621 E CA -0.881 55.526 56.400 0.011 0.000 1.425 621 E CB -0.953 28.753 29.700 0.010 0.000 1.482 621 E HN 0.355 8.720 8.360 0.007 0.000 0.460 622 A N 0.014 122.841 122.820 0.011 0.000 2.260 622 A HA 0.237 4.562 4.320 0.009 0.000 0.308 622 A C -0.206 177.387 177.584 0.015 0.000 1.254 622 A CA -0.407 51.637 52.037 0.011 0.000 0.874 622 A CB 0.740 19.746 19.000 0.009 0.000 1.153 622 A HN -0.074 8.024 8.150 0.012 0.059 0.527 623 A N 0.000 122.828 122.820 0.014 0.000 2.254 623 A HA 0.000 4.330 4.320 0.016 0.000 0.244 623 A CA 0.000 52.047 52.037 0.016 0.000 0.836 623 A CB 0.000 19.008 19.000 0.013 0.000 0.831 623 A HN 0.000 8.157 8.150 0.012 0.000 0.486