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 2rqg_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 3.957 3.960 -0.006 0.000 0.244 541 G C 0.000 174.898 174.900 -0.004 0.000 0.946 541 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 542 Q N -0.119 119.679 119.800 -0.003 0.000 2.574 542 Q HA -0.023 4.316 4.340 -0.003 0.000 0.265 542 Q C -2.031 173.968 176.000 -0.002 0.000 0.975 542 Q CA -0.348 55.454 55.803 -0.002 0.000 0.923 542 Q CB 2.358 31.095 28.738 -0.002 0.000 1.518 542 Q HN -0.275 7.993 8.270 -0.003 0.000 0.401 543 E N 1.111 121.310 120.200 -0.002 0.000 2.291 543 E HA -0.168 4.180 4.350 -0.002 0.000 0.181 543 E C -1.969 174.630 176.600 -0.001 0.000 1.480 543 E CA -0.296 56.103 56.400 -0.002 0.000 0.674 543 E CB -0.373 29.327 29.700 -0.000 0.000 1.108 543 E HN 0.141 8.499 8.360 -0.002 0.000 0.357 544 P HA 0.025 4.444 4.420 -0.001 0.000 0.273 544 P C -0.777 176.522 177.300 -0.002 0.000 1.250 544 P CA -0.773 62.326 63.100 -0.002 0.000 0.793 544 P CB 0.813 32.511 31.700 -0.003 0.000 1.011 545 L N 0.065 121.288 121.223 0.000 0.000 2.543 545 L HA -0.051 4.290 4.340 0.003 0.000 0.285 545 L C -0.729 176.138 176.870 -0.005 0.000 1.236 545 L CA 1.587 56.428 54.840 0.001 0.000 0.871 545 L CB 0.433 42.495 42.059 0.005 0.000 1.121 545 L HN -0.036 8.194 8.230 0.001 0.000 0.501 546 T N -2.238 112.312 114.554 -0.006 0.000 2.933 546 T HA 0.094 4.433 4.350 -0.019 0.000 0.305 546 T C -0.110 174.582 174.700 -0.013 0.000 1.092 546 T CA -1.604 60.488 62.100 -0.013 0.000 1.008 546 T CB 2.943 71.804 68.868 -0.012 0.000 1.102 546 T HN -0.577 7.661 8.240 -0.002 0.000 0.469 547 A N 4.260 127.066 122.820 -0.022 0.000 2.076 547 A HA -0.248 4.064 4.320 -0.014 0.000 0.220 547 A C 1.661 179.237 177.584 -0.013 0.000 1.160 547 A CA 2.532 54.557 52.037 -0.020 0.000 0.653 547 A CB -0.749 18.231 19.000 -0.034 0.000 0.801 547 A HN 0.598 8.729 8.150 -0.031 0.000 0.455 548 S N -0.484 115.208 115.700 -0.013 0.000 2.368 548 S HA -0.344 4.121 4.470 -0.009 0.000 0.225 548 S C 2.242 176.839 174.600 -0.005 0.000 1.030 548 S CA 3.322 61.517 58.200 -0.009 0.000 0.999 548 S CB -0.351 62.844 63.200 -0.009 0.000 0.844 548 S HN 0.035 8.289 8.310 -0.016 0.047 0.459 549 M N 0.233 119.831 119.600 -0.003 0.000 2.144 549 M HA -0.307 4.174 4.480 0.000 0.000 0.260 549 M C 1.553 177.853 176.300 0.001 0.000 1.067 549 M CA 3.590 58.890 55.300 -0.000 0.000 1.095 549 M CB -0.007 32.594 32.600 0.002 0.000 1.365 549 M HN -0.776 7.511 8.290 -0.005 0.000 0.406 550 L N -3.080 118.144 121.223 0.001 0.000 2.307 550 L HA -0.060 4.283 4.340 0.004 0.000 0.211 550 L C 2.030 178.901 176.870 0.001 0.000 1.099 550 L CA 1.975 56.817 54.840 0.002 0.000 0.816 550 L CB -0.444 41.617 42.059 0.004 0.000 0.952 550 L HN -0.789 7.337 8.230 -0.001 0.103 0.455 551 A N 0.066 122.886 122.820 -0.001 0.000 1.902 551 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 551 A C 0.907 178.490 177.584 -0.001 0.000 1.181 551 A CA 2.566 54.602 52.037 -0.002 0.000 0.623 551 A CB -0.295 18.702 19.000 -0.004 0.000 0.818 551 A HN -0.178 7.861 8.150 -0.003 0.109 0.443 552 S N -2.223 113.476 115.700 -0.001 0.000 2.602 552 S HA 0.020 4.490 4.470 -0.000 0.000 0.246 552 S C -1.113 173.488 174.600 0.001 0.000 1.009 552 S CA -0.676 57.524 58.200 -0.000 0.000 1.052 552 S CB -0.108 63.092 63.200 -0.000 0.000 0.778 552 S HN -0.416 7.894 8.310 -0.001 0.000 0.455 553 A N 0.493 123.314 122.820 0.002 0.000 2.566 553 A HA 0.346 4.668 4.320 0.002 0.000 0.292 553 A C -2.862 174.724 177.584 0.003 0.000 1.112 553 A CA -2.302 49.736 52.037 0.002 0.000 0.707 553 A CB 1.410 20.412 19.000 0.003 0.000 1.302 553 A HN -0.733 7.314 8.150 0.001 0.104 0.409 554 P HA 0.260 4.682 4.420 0.003 0.000 0.273 554 P C -1.390 175.912 177.300 0.004 0.000 1.250 554 P CA -1.400 61.702 63.100 0.003 0.000 0.793 554 P CB -0.366 31.335 31.700 0.002 0.000 1.011 555 P HA -0.122 4.301 4.420 0.005 0.000 0.234 555 P C 0.630 177.933 177.300 0.004 0.000 1.167 555 P CA 1.940 65.043 63.100 0.004 0.000 0.763 555 P CB 0.387 32.090 31.700 0.004 0.000 0.835 556 Q N -1.024 118.778 119.800 0.003 0.000 2.178 556 Q HA -0.081 4.260 4.340 0.003 0.000 0.195 556 Q C 2.067 178.069 176.000 0.003 0.000 0.960 556 Q CA 2.712 58.516 55.803 0.003 0.000 0.843 556 Q CB -0.331 28.408 28.738 0.001 0.000 0.927 556 Q HN 0.183 8.377 8.270 0.003 0.077 0.487 557 E N -0.347 119.855 120.200 0.004 0.000 2.265 557 E HA -0.350 4.002 4.350 0.004 0.000 0.196 557 E C 1.928 178.532 176.600 0.007 0.000 0.996 557 E CA 2.777 59.179 56.400 0.005 0.000 0.832 557 E CB -0.276 29.427 29.700 0.004 0.000 0.756 557 E HN 0.326 8.688 8.360 0.003 0.000 0.491 558 Q N -1.570 118.234 119.800 0.007 0.000 1.927 558 Q HA -0.398 3.948 4.340 0.010 0.000 0.210 558 Q C 2.026 178.033 176.000 0.012 0.000 1.001 558 Q CA 3.743 59.551 55.803 0.010 0.000 0.862 558 Q CB -0.303 28.440 28.738 0.009 0.000 0.934 558 Q HN -0.529 7.704 8.270 0.006 0.041 0.420 559 K N -2.768 117.639 120.400 0.011 0.000 2.160 559 K HA -0.412 3.918 4.320 0.017 0.000 0.206 559 K C 2.571 179.179 176.600 0.014 0.000 1.047 559 K CA 2.584 58.879 56.287 0.013 0.000 0.930 559 K CB -0.860 31.645 32.500 0.010 0.000 0.720 559 K HN 0.036 8.291 8.250 0.010 0.000 0.450 560 Q N 0.433 120.239 119.800 0.010 0.000 1.942 560 Q HA -0.334 4.008 4.340 0.004 0.000 0.203 560 Q C 2.143 178.153 176.000 0.017 0.000 0.987 560 Q CA 3.110 58.918 55.803 0.008 0.000 0.844 560 Q CB 0.054 28.794 28.738 0.004 0.000 0.911 560 Q HN -0.744 7.429 8.270 0.008 0.102 0.423 561 M N -0.464 119.146 119.600 0.017 0.000 2.067 561 M HA -0.439 4.056 4.480 0.026 0.000 0.260 561 M C 2.388 178.707 176.300 0.031 0.000 1.069 561 M CA 4.331 59.645 55.300 0.023 0.000 1.117 561 M CB 0.057 32.668 32.600 0.017 0.000 1.334 561 M HN 0.197 8.390 8.290 0.013 0.105 0.407 562 L N -1.357 119.882 121.223 0.027 0.000 1.956 562 L HA -0.435 3.923 4.340 0.030 0.000 0.216 562 L C 1.887 178.785 176.870 0.046 0.000 1.073 562 L CA 3.616 58.475 54.840 0.032 0.000 0.762 562 L CB -0.275 41.800 42.059 0.026 0.000 0.889 562 L HN 0.384 8.627 8.230 0.022 0.000 0.433 563 G N -3.372 105.455 108.800 0.045 0.000 2.442 563 G HA2 -0.434 3.566 3.960 0.067 0.000 0.219 563 G HA3 -0.434 3.627 3.960 0.045 -0.074 0.219 563 G C 1.381 176.340 174.900 0.098 0.000 1.141 563 G CA 2.089 47.226 45.100 0.061 0.000 0.763 563 G HN -0.004 8.190 8.290 0.034 0.116 0.554 564 E N 1.557 121.806 120.200 0.080 0.000 2.077 564 E HA -0.271 4.153 4.350 0.124 0.000 0.193 564 E C 1.816 178.515 176.600 0.165 0.000 0.989 564 E CA 2.881 59.350 56.400 0.114 0.000 0.800 564 E CB -0.456 29.284 29.700 0.066 0.000 0.746 564 E HN -0.246 7.956 8.360 0.054 0.190 0.452 565 R N -2.159 118.402 120.500 0.102 0.000 2.119 565 R HA -0.124 4.263 4.340 0.077 0.000 0.222 565 R C 2.403 178.742 176.300 0.065 0.000 1.088 565 R CA 2.406 58.551 56.100 0.075 0.000 0.984 565 R CB 0.559 30.885 30.300 0.043 0.000 0.884 565 R HN -0.153 8.082 8.270 0.077 0.081 0.447 566 L N -0.915 120.357 121.223 0.082 0.000 2.240 566 L HA -0.256 4.104 4.340 0.034 0.000 0.211 566 L C 1.374 178.298 176.870 0.091 0.000 1.106 566 L CA 2.817 57.697 54.840 0.066 0.000 0.793 566 L CB -0.262 41.836 42.059 0.065 0.000 0.927 566 L HN 0.218 8.414 8.230 0.089 0.087 0.446 567 F N 1.298 121.254 119.950 0.009 0.000 2.043 567 F HA -0.172 4.361 4.527 0.010 0.000 0.297 567 F C -1.023 174.785 175.800 0.014 0.000 1.118 567 F CA 3.923 61.929 58.000 0.010 0.000 1.202 567 F CB -2.935 36.069 39.000 0.007 0.000 0.965 567 F HN 0.003 8.338 8.300 0.268 0.126 0.482 568 P HA -0.134 3.925 4.420 -1.024 -0.253 0.216 568 P C 1.393 178.513 177.300 -0.299 0.000 1.153 568 P CA 1.949 64.654 63.100 -0.659 0.000 0.844 568 P CB -0.242 31.237 31.700 -0.369 0.000 0.787 569 L N -2.208 118.923 121.223 -0.153 0.000 2.081 569 L HA -0.278 4.016 4.340 -0.077 0.000 0.212 569 L C 2.581 179.412 176.870 -0.064 0.000 1.080 569 L CA 2.863 57.656 54.840 -0.079 0.000 0.754 569 L CB -0.744 41.297 42.059 -0.031 0.000 0.893 569 L HN -0.824 7.335 8.230 -0.118 0.000 0.433 570 I N -2.560 117.973 120.570 -0.063 0.000 2.500 570 I HA -0.393 3.784 4.170 0.011 0.000 0.252 570 I C 1.535 177.640 176.117 -0.021 0.000 1.142 570 I CA 3.241 64.533 61.300 -0.012 0.000 1.451 570 I CB -0.283 37.734 38.000 0.028 0.000 1.093 570 I HN -0.239 7.905 8.210 -0.080 0.018 0.430 571 Q N -1.414 118.317 119.800 -0.115 0.000 2.297 571 Q HA -0.339 4.138 4.340 -0.040 -0.162 0.208 571 Q C 0.931 176.885 176.000 -0.076 0.000 0.981 571 Q CA 2.230 57.966 55.803 -0.111 0.000 0.876 571 Q CB -0.567 28.024 28.738 -0.244 0.000 0.921 571 Q HN -0.365 7.675 8.270 -0.207 0.105 0.446 572 A N -1.765 121.011 122.820 -0.073 0.000 1.986 572 A HA -0.215 4.067 4.320 -0.065 0.000 0.220 572 A C 0.880 178.433 177.584 -0.052 0.000 1.171 572 A CA 2.391 54.394 52.037 -0.057 0.000 0.640 572 A CB -0.019 18.955 19.000 -0.044 0.000 0.811 572 A HN -0.423 7.521 8.150 -0.083 0.156 0.451 573 M N -7.025 112.552 119.600 -0.038 0.000 2.447 573 M HA 0.048 4.462 4.480 -0.109 0.000 0.255 573 M C 0.120 176.299 176.300 -0.202 0.000 1.289 573 M CA 0.855 56.104 55.300 -0.085 0.000 1.128 573 M CB 2.323 34.914 32.600 -0.015 0.000 1.540 573 M HN -0.459 7.697 8.290 -0.008 0.129 0.557 574 H N 1.068 120.125 119.070 -0.021 0.000 2.448 574 H HA 0.577 5.129 4.556 -0.007 0.000 0.237 574 H C -2.052 173.269 175.328 -0.013 0.000 1.391 574 H CA -2.046 53.996 56.048 -0.010 0.000 1.477 574 H CB 1.639 31.401 29.762 0.001 0.000 1.520 574 H HN -0.113 8.219 8.280 0.087 0.000 0.502 575 P HA -0.073 4.337 4.420 -0.016 0.000 0.234 575 P C -0.255 177.086 177.300 0.070 0.000 1.167 575 P CA 1.671 64.782 63.100 0.018 0.000 0.763 575 P CB 0.530 32.219 31.700 -0.017 0.000 0.835 576 T N -2.518 112.094 114.554 0.096 0.000 2.980 576 T HA -0.080 4.319 4.350 0.082 0.000 0.239 576 T C 1.115 175.877 174.700 0.104 0.000 1.011 576 T CA 0.720 62.877 62.100 0.095 0.000 1.171 576 T CB -0.296 68.622 68.868 0.083 0.000 0.873 576 T HN -0.045 8.185 8.240 0.115 0.079 0.431 577 L N 0.630 121.927 121.223 0.123 0.000 2.612 577 L HA 0.259 4.624 4.340 0.041 0.000 0.230 577 L C 0.988 177.899 176.870 0.069 0.000 1.140 577 L CA -1.222 53.654 54.840 0.059 0.000 0.896 577 L CB -2.491 39.556 42.059 -0.019 0.000 1.065 577 L HN -0.023 8.322 8.230 0.192 0.000 0.447 578 A N 1.425 124.323 122.820 0.129 0.000 1.958 578 A HA -0.429 3.958 4.320 0.113 0.000 0.221 578 A C 1.356 179.057 177.584 0.196 0.000 1.178 578 A CA 3.176 55.304 52.037 0.153 0.000 0.642 578 A CB -0.690 18.398 19.000 0.147 0.000 0.816 578 A HN -0.213 7.927 8.150 0.143 0.096 0.453 579 G N -2.675 106.233 108.800 0.180 0.000 2.575 579 G HA2 -0.419 3.620 3.960 0.132 0.000 0.215 579 G HA3 -0.419 3.574 3.960 0.054 0.000 0.215 579 G C 0.971 175.902 174.900 0.052 0.000 1.262 579 G CA 2.024 47.188 45.100 0.106 0.000 0.807 579 G HN -0.172 8.200 8.290 0.168 0.019 0.567 580 K N 1.936 122.348 120.400 0.021 0.000 2.074 580 K HA -0.378 3.942 4.320 -0.000 0.000 0.209 580 K C 2.469 179.073 176.600 0.006 0.000 1.048 580 K CA 2.981 59.269 56.287 0.001 0.000 0.926 580 K CB -0.229 32.260 32.500 -0.019 0.000 0.713 580 K HN -0.302 7.959 8.250 0.018 0.000 0.444 581 I N -0.538 120.035 120.570 0.004 0.000 2.069 581 I HA -0.527 3.627 4.170 -0.026 0.000 0.237 581 I C 1.704 177.835 176.117 0.023 0.000 1.053 581 I CA 4.557 65.854 61.300 -0.005 0.000 1.311 581 I CB -0.239 37.751 38.000 -0.016 0.000 1.030 581 I HN 0.322 8.529 8.210 0.008 0.009 0.398 582 T N 0.236 114.823 114.554 0.056 0.000 2.849 582 T HA -0.342 4.042 4.350 0.056 0.000 0.270 582 T C 2.476 177.202 174.700 0.044 0.000 1.066 582 T CA 4.429 66.569 62.100 0.066 0.000 1.130 582 T CB -0.381 68.561 68.868 0.122 0.000 0.864 582 T HN -0.249 8.039 8.240 0.079 0.000 0.481 583 G N 0.497 109.317 108.800 0.032 0.000 2.453 583 G HA2 -0.319 3.651 3.960 0.016 0.000 0.215 583 G HA3 -0.319 3.649 3.960 0.012 0.000 0.215 583 G C 1.117 176.027 174.900 0.016 0.000 1.201 583 G CA 1.915 47.025 45.100 0.018 0.000 0.784 583 G HN -0.069 8.120 8.290 0.035 0.123 0.545 584 M N 1.790 121.398 119.600 0.013 0.000 2.117 584 M HA -0.411 4.076 4.480 0.011 0.000 0.262 584 M C 2.152 178.459 176.300 0.012 0.000 1.065 584 M CA 3.885 59.192 55.300 0.011 0.000 1.114 584 M CB -0.063 32.541 32.600 0.007 0.000 1.361 584 M HN -0.341 7.956 8.290 0.012 0.000 0.408 585 L N -2.402 118.829 121.223 0.014 0.000 2.191 585 L HA -0.282 4.066 4.340 0.013 0.000 0.212 585 L C 2.043 178.925 176.870 0.020 0.000 1.103 585 L CA 3.112 57.962 54.840 0.017 0.000 0.769 585 L CB -1.088 40.983 42.059 0.020 0.000 0.908 585 L HN -0.021 8.218 8.230 0.014 0.000 0.438 586 L N -3.862 117.374 121.223 0.022 0.000 2.341 586 L HA -0.099 4.255 4.340 0.024 0.000 0.214 586 L C 0.708 177.588 176.870 0.017 0.000 1.115 586 L CA 1.341 56.194 54.840 0.022 0.000 0.820 586 L CB 0.098 42.172 42.059 0.024 0.000 0.944 586 L HN -0.326 7.785 8.230 0.023 0.132 0.452 587 E N -0.775 119.434 120.200 0.014 0.000 2.021 587 E HA -0.263 4.093 4.350 0.010 0.000 0.189 587 E C 2.281 178.888 176.600 0.011 0.000 0.980 587 E CA 2.074 58.481 56.400 0.011 0.000 0.803 587 E CB 0.024 29.730 29.700 0.010 0.000 0.766 587 E HN -0.681 7.517 8.360 0.014 0.170 0.449 588 I N -4.027 116.549 120.570 0.011 0.000 2.132 588 I HA -0.443 3.732 4.170 0.008 0.000 0.238 588 I C 0.899 177.023 176.117 0.012 0.000 1.012 588 I CA 2.910 64.216 61.300 0.010 0.000 1.288 588 I CB 0.136 38.142 38.000 0.010 0.000 0.997 588 I HN -0.479 7.738 8.210 0.011 0.000 0.402 589 D N -3.091 117.318 120.400 0.015 0.000 2.115 589 D HA 0.065 4.714 4.640 0.015 0.000 0.161 589 D C -0.709 175.604 176.300 0.022 0.000 1.181 589 D CA -0.068 53.942 54.000 0.017 0.000 0.868 589 D CB 1.681 42.491 40.800 0.017 0.000 2.440 589 D HN -0.699 7.681 8.370 0.016 0.000 0.502 590 N N 3.560 122.273 118.700 0.021 0.000 2.061 590 N HA -0.382 4.373 4.740 0.025 0.000 0.193 590 N C 1.843 177.370 175.510 0.029 0.000 1.030 590 N CA 3.241 56.305 53.050 0.024 0.000 0.856 590 N CB -0.035 38.463 38.487 0.020 0.000 1.023 590 N HN 0.514 8.905 8.380 0.018 0.000 0.424 591 S N 0.125 115.842 115.700 0.029 0.000 2.365 591 S HA -0.360 4.129 4.470 0.031 0.000 0.225 591 S C 1.723 176.359 174.600 0.060 0.000 1.039 591 S CA 3.731 61.953 58.200 0.038 0.000 1.033 591 S CB -0.198 63.023 63.200 0.035 0.000 0.887 591 S HN 0.179 8.501 8.310 0.024 0.003 0.447 592 E N 0.681 120.913 120.200 0.053 0.000 2.110 592 E HA -0.265 4.133 4.350 0.080 0.000 0.193 592 E C 2.102 178.745 176.600 0.071 0.000 0.988 592 E CA 2.767 59.204 56.400 0.061 0.000 0.804 592 E CB -0.337 29.383 29.700 0.032 0.000 0.745 592 E HN -0.651 7.646 8.360 0.040 0.086 0.458 593 L N -2.334 118.921 121.223 0.053 0.000 2.093 593 L HA -0.359 4.010 4.340 0.047 0.000 0.208 593 L C 2.098 179.003 176.870 0.059 0.000 1.085 593 L CA 2.512 57.382 54.840 0.049 0.000 0.755 593 L CB -0.533 41.548 42.059 0.037 0.000 0.904 593 L HN -0.842 7.307 8.230 0.043 0.107 0.435 594 L N -4.850 116.406 121.223 0.055 0.000 2.353 594 L HA -0.337 4.017 4.340 0.024 0.000 0.220 594 L C 0.885 177.787 176.870 0.052 0.000 1.133 594 L CA 2.149 57.011 54.840 0.035 0.000 0.798 594 L CB -0.290 41.776 42.059 0.011 0.000 0.922 594 L HN -0.352 7.820 8.230 0.051 0.089 0.445 595 H N -4.186 114.888 119.070 0.006 0.000 2.885 595 H HA 0.101 4.660 4.556 0.005 0.000 0.260 595 H C -0.184 175.147 175.328 0.005 0.000 0.985 595 H CA 0.164 56.215 56.048 0.005 0.000 1.210 595 H CB 2.040 31.804 29.762 0.005 0.000 1.466 595 H HN -0.522 7.671 8.280 0.166 0.188 0.493 596 M N -3.320 116.366 119.600 0.144 0.000 2.447 596 M HA -0.091 4.422 4.480 0.055 0.000 0.266 596 M C 1.659 177.997 176.300 0.062 0.000 1.120 596 M CA 2.159 57.502 55.300 0.072 0.000 1.166 596 M CB 1.586 34.210 32.600 0.041 0.000 1.349 596 M HN -0.281 7.953 8.290 0.127 0.132 0.463 597 L N -2.508 118.750 121.223 0.059 0.000 2.450 597 L HA -0.150 4.210 4.340 0.034 0.000 0.224 597 L C 0.416 177.311 176.870 0.041 0.000 1.149 597 L CA 2.107 56.972 54.840 0.041 0.000 0.816 597 L CB -0.939 41.139 42.059 0.032 0.000 0.932 597 L HN 0.055 8.215 8.230 0.066 0.110 0.449 598 E N -3.520 116.717 120.200 0.062 0.000 2.311 598 E HA 0.057 4.428 4.350 0.036 0.000 0.198 598 E C -0.544 176.091 176.600 0.059 0.000 1.115 598 E CA -0.826 55.608 56.400 0.057 0.000 1.140 598 E CB -0.673 29.068 29.700 0.068 0.000 1.204 598 E HN -0.017 8.327 8.360 0.088 0.069 0.446 599 S N -0.888 114.839 115.700 0.045 0.000 2.548 599 S HA 0.360 4.848 4.470 0.029 0.000 0.278 599 S C -2.017 172.597 174.600 0.022 0.000 1.150 599 S CA -3.259 54.961 58.200 0.032 0.000 0.907 599 S CB 1.602 64.821 63.200 0.031 0.000 1.108 599 S HN -0.697 7.531 8.310 0.041 0.107 0.459 600 P HA -0.122 4.306 4.420 0.014 0.000 0.215 600 P C 0.863 178.170 177.300 0.012 0.000 1.157 600 P CA 2.195 65.303 63.100 0.013 0.000 0.859 600 P CB 0.531 32.237 31.700 0.010 0.000 0.786 601 E N -2.297 117.909 120.200 0.009 0.000 2.265 601 E HA -0.304 4.050 4.350 0.008 0.000 0.196 601 E C 0.957 177.561 176.600 0.007 0.000 0.996 601 E CA 2.607 59.011 56.400 0.007 0.000 0.832 601 E CB -0.880 28.822 29.700 0.003 0.000 0.756 601 E HN 0.287 8.652 8.360 0.009 0.000 0.491 602 S N -1.213 114.492 115.700 0.009 0.000 2.384 602 S HA -0.111 4.361 4.470 0.003 0.000 0.217 602 S C 1.186 175.795 174.600 0.014 0.000 1.041 602 S CA 2.769 60.974 58.200 0.008 0.000 0.948 602 S CB -0.022 63.183 63.200 0.009 0.000 0.872 602 S HN -0.500 7.658 8.310 0.011 0.159 0.512 603 L N 2.586 123.820 121.223 0.019 0.000 1.956 603 L HA -0.378 3.976 4.340 0.022 0.000 0.216 603 L C 1.596 178.480 176.870 0.024 0.000 1.073 603 L CA 3.846 58.699 54.840 0.022 0.000 0.762 603 L CB -0.601 41.471 42.059 0.021 0.000 0.889 603 L HN 0.265 8.507 8.230 0.020 0.000 0.433 604 R N -3.228 117.286 120.500 0.024 0.000 2.117 604 R HA -0.393 3.972 4.340 0.042 0.000 0.243 604 R C 2.760 179.077 176.300 0.028 0.000 1.143 604 R CA 3.420 59.539 56.100 0.031 0.000 0.968 604 R CB -0.545 29.770 30.300 0.025 0.000 0.863 604 R HN -0.226 8.056 8.270 0.020 0.000 0.444 605 S N -0.778 114.933 115.700 0.018 0.000 2.348 605 S HA -0.282 4.196 4.470 0.014 0.000 0.221 605 S C 1.629 176.235 174.600 0.010 0.000 1.033 605 S CA 3.561 61.769 58.200 0.013 0.000 1.010 605 S CB -0.376 62.828 63.200 0.007 0.000 0.891 605 S HN -0.186 8.028 8.310 0.016 0.105 0.442 606 K N 2.143 122.549 120.400 0.010 0.000 1.991 606 K HA -0.197 4.124 4.320 0.001 0.000 0.212 606 K C 2.768 179.366 176.600 -0.002 0.000 1.049 606 K CA 2.520 58.810 56.287 0.005 0.000 0.932 606 K CB -0.543 31.963 32.500 0.010 0.000 0.717 606 K HN -0.005 8.253 8.250 0.012 0.000 0.441 607 V N -0.371 119.548 119.914 0.008 0.000 2.252 607 V HA -0.597 3.507 4.120 -0.027 0.000 0.249 607 V C 1.515 177.584 176.094 -0.042 0.000 1.056 607 V CA 5.680 67.977 62.300 -0.004 0.000 1.022 607 V CB -0.282 31.579 31.823 0.063 0.000 0.641 607 V HN -0.069 8.132 8.190 0.019 0.000 0.445 608 D N -1.490 118.915 120.400 0.009 0.000 2.092 608 D HA -0.373 4.284 4.640 0.029 0.000 0.193 608 D C 2.104 178.390 176.300 -0.023 0.000 0.994 608 D CA 3.496 57.503 54.000 0.011 0.000 0.828 608 D CB -0.128 40.694 40.800 0.036 0.000 0.963 608 D HN -0.310 8.077 8.370 0.030 0.000 0.450 609 E N -0.347 119.844 120.200 -0.015 0.000 2.049 609 E HA -0.435 3.909 4.350 -0.010 0.000 0.198 609 E C 2.183 178.763 176.600 -0.032 0.000 1.007 609 E CA 3.096 59.486 56.400 -0.017 0.000 0.809 609 E CB 0.049 29.744 29.700 -0.009 0.000 0.749 609 E HN -0.160 8.197 8.360 -0.006 0.000 0.450 610 A N -0.319 122.474 122.820 -0.044 0.000 1.859 610 A HA -0.332 3.969 4.320 -0.032 0.000 0.217 610 A C 2.119 179.653 177.584 -0.084 0.000 1.198 610 A CA 3.206 55.210 52.037 -0.055 0.000 0.629 610 A CB -0.407 18.558 19.000 -0.058 0.000 0.830 610 A HN 0.099 8.226 8.150 -0.038 0.000 0.446 611 V N -1.136 118.680 119.914 -0.164 0.000 2.317 611 V HA -0.609 3.389 4.120 -0.203 0.000 0.251 611 V C 1.896 177.938 176.094 -0.087 0.000 1.065 611 V CA 4.506 66.680 62.300 -0.209 0.000 1.049 611 V CB -0.212 31.348 31.823 -0.439 0.000 0.651 611 V HN -0.254 7.819 8.190 -0.194 0.000 0.450 612 A N -1.712 121.076 122.820 -0.054 0.000 1.933 612 A HA -0.260 4.056 4.320 -0.006 0.000 0.218 612 A C 1.697 179.277 177.584 -0.008 0.000 1.175 612 A CA 3.031 55.058 52.037 -0.017 0.000 0.628 612 A CB -0.704 18.292 19.000 -0.007 0.000 0.814 612 A HN -0.257 7.769 8.150 -0.063 0.086 0.444 613 V N -2.186 117.721 119.914 -0.012 0.000 2.358 613 V HA -0.411 3.712 4.120 0.005 0.000 0.246 613 V C 2.203 178.308 176.094 0.019 0.000 1.047 613 V CA 4.170 66.472 62.300 0.003 0.000 1.035 613 V CB -0.109 31.714 31.823 0.001 0.000 0.658 613 V HN -0.378 7.672 8.190 -0.024 0.126 0.452 614 L N -3.060 118.169 121.223 0.011 0.000 2.353 614 L HA -0.350 4.034 4.340 0.074 0.000 0.220 614 L C 1.259 178.157 176.870 0.047 0.000 1.133 614 L CA 2.307 57.168 54.840 0.034 0.000 0.798 614 L CB -1.385 40.669 42.059 -0.008 0.000 0.922 614 L HN -0.214 8.008 8.230 -0.014 0.000 0.445 615 Q N -0.591 119.225 119.800 0.027 0.000 2.197 615 Q HA -0.343 4.014 4.340 0.029 0.000 0.207 615 Q C 1.440 177.466 176.000 0.043 0.000 0.984 615 Q CA 2.693 58.514 55.803 0.030 0.000 0.869 615 Q CB -0.710 28.040 28.738 0.020 0.000 0.906 615 Q HN -0.494 7.615 8.270 0.012 0.169 0.426 616 A N -1.136 121.713 122.820 0.048 0.000 1.898 616 A HA -0.169 4.169 4.320 0.030 0.000 0.214 616 A C 0.898 178.529 177.584 0.079 0.000 1.183 616 A CA 2.096 54.159 52.037 0.043 0.000 0.622 616 A CB -0.638 18.374 19.000 0.020 0.000 0.824 616 A HN -0.457 7.688 8.150 0.045 0.031 0.444 617 H N -0.626 118.442 119.070 -0.003 0.000 2.266 617 H HA 0.012 4.567 4.556 -0.002 0.000 0.308 617 H C 0.311 175.640 175.328 0.000 0.000 1.057 617 H CA 1.921 57.968 56.048 -0.002 0.000 1.330 617 H CB 1.428 31.188 29.762 -0.004 0.000 1.400 617 H HN -0.604 7.691 8.280 0.173 0.088 0.503 618 Q N -4.195 115.682 119.800 0.130 0.000 2.617 618 Q HA 0.130 4.504 4.340 0.056 0.000 0.270 618 Q C -1.984 174.012 176.000 -0.006 0.000 0.967 618 Q CA -0.678 55.143 55.803 0.031 0.000 0.887 618 Q CB 1.471 30.190 28.738 -0.031 0.000 1.516 618 Q HN -0.197 8.143 8.270 0.117 0.000 0.395 619 A N 3.657 126.481 122.820 0.007 0.000 1.864 619 A HA -0.053 4.272 4.320 0.008 0.000 0.213 619 A C 0.552 178.139 177.584 0.004 0.000 1.266 619 A CA 1.730 53.773 52.037 0.010 0.000 0.612 619 A CB 0.028 19.042 19.000 0.024 0.000 0.940 619 A HN 0.436 8.595 8.150 0.015 0.000 0.463 620 K N -1.926 118.478 120.400 0.006 0.000 2.676 620 K HA 0.051 4.372 4.320 0.002 0.000 0.205 620 K C -1.013 175.584 176.600 -0.004 0.000 1.084 620 K CA -0.667 55.623 56.287 0.005 0.000 1.057 620 K CB 0.359 32.868 32.500 0.015 0.000 0.791 620 K HN -0.426 7.830 8.250 0.009 0.000 0.484 621 E N -3.158 117.034 120.200 -0.013 0.000 2.389 621 E HA -0.277 4.064 4.350 -0.015 0.000 0.243 621 E C -1.620 174.981 176.600 0.001 0.000 1.154 621 E CA 0.572 56.965 56.400 -0.013 0.000 0.723 621 E CB -0.552 29.136 29.700 -0.021 0.000 1.261 621 E HN -0.031 8.257 8.360 -0.019 0.061 0.390 622 A N -2.336 120.488 122.820 0.006 0.000 2.631 622 A HA 0.564 4.889 4.320 0.008 0.000 0.294 622 A C -0.844 176.747 177.584 0.013 0.000 1.156 622 A CA 0.900 52.943 52.037 0.009 0.000 0.963 622 A CB 1.170 20.176 19.000 0.009 0.000 1.202 622 A HN 0.100 8.245 8.150 0.007 0.010 0.523 623 A N 0.000 122.830 122.820 0.016 0.000 2.254 623 A HA 0.000 4.330 4.320 0.017 0.000 0.244 623 A CA 0.000 52.049 52.037 0.020 0.000 0.836 623 A CB 0.000 19.015 19.000 0.025 0.000 0.831 623 A HN 0.000 8.093 8.150 0.016 0.067 0.486