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 2khh_1_A DATA FIRST_RESID 543 DATA SEQUENCE RLNPVQLELL NKLHLETKLN AEYTFMLAEQ SNWNYEVAIK GFQSSMNGIP DATA SEQUENCE REAFVQF 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 543 R HA 0.000 4.317 4.340 -0.039 0.000 0.208 543 R C 0.000 176.277 176.300 -0.038 0.000 0.893 543 R CA 0.000 56.075 56.100 -0.043 0.000 0.921 543 R CB 0.000 30.270 30.300 -0.050 0.000 0.687 544 L N 0.024 121.220 121.223 -0.044 0.000 0.588 544 L HA -0.285 4.009 4.340 -0.078 0.000 0.356 544 L C -1.542 175.301 176.870 -0.043 0.000 0.998 544 L CA 0.477 55.292 54.840 -0.041 0.000 1.223 544 L CB 0.552 42.622 42.059 0.017 0.000 0.010 544 L HN 0.104 8.303 8.230 -0.050 0.000 0.092 545 N N 2.427 121.090 118.700 -0.061 0.000 2.438 545 N HA 0.331 5.046 4.740 -0.041 0.000 0.282 545 N C -1.367 174.138 175.510 -0.007 0.000 1.037 545 N CA -1.845 51.177 53.050 -0.046 0.000 0.942 545 N CB 1.353 39.795 38.487 -0.075 0.000 1.136 545 N HN -0.228 8.288 8.380 -0.098 -0.195 0.481 546 P HA -0.255 4.175 4.420 0.017 0.000 0.219 546 P C 0.466 177.781 177.300 0.026 0.000 1.149 546 P CA 2.430 65.537 63.100 0.012 0.000 0.835 546 P CB -0.145 31.555 31.700 0.001 0.000 0.778 547 V N -3.173 116.752 119.914 0.019 0.000 2.283 547 V HA -0.418 3.718 4.120 0.027 0.000 0.243 547 V C 1.770 177.915 176.094 0.085 0.000 1.039 547 V CA 3.725 66.045 62.300 0.033 0.000 1.016 547 V CB -0.512 31.319 31.823 0.013 0.000 0.650 547 V HN -0.031 8.100 8.190 0.002 0.060 0.449 548 Q N -1.128 118.732 119.800 0.100 0.000 2.124 548 Q HA -0.371 4.180 4.340 0.353 0.000 0.202 548 Q C 2.533 178.716 176.000 0.304 0.000 0.977 548 Q CA 2.780 58.739 55.803 0.260 0.000 0.850 548 Q CB -0.513 28.292 28.738 0.110 0.000 0.901 548 Q HN -0.335 7.890 8.270 0.034 0.064 0.429 549 L N 0.389 121.720 121.223 0.180 0.000 1.989 549 L HA -0.335 4.118 4.340 0.187 0.000 0.211 549 L C 1.685 178.630 176.870 0.125 0.000 1.071 549 L CA 3.269 58.198 54.840 0.147 0.000 0.749 549 L CB -0.669 41.436 42.059 0.076 0.000 0.890 549 L HN 0.541 8.831 8.230 0.117 0.010 0.431 550 E N -1.704 118.550 120.200 0.091 0.000 2.097 550 E HA -0.362 4.248 4.350 0.058 -0.225 0.196 550 E C 2.658 179.312 176.600 0.091 0.000 1.000 550 E CA 2.938 59.379 56.400 0.069 0.000 0.804 550 E CB -0.585 29.138 29.700 0.039 0.000 0.740 550 E HN -0.287 8.010 8.360 0.078 0.109 0.454 551 L N 0.147 121.447 121.223 0.128 0.000 2.012 551 L HA -0.311 4.100 4.340 0.119 0.000 0.210 551 L C 1.689 178.662 176.870 0.171 0.000 1.073 551 L CA 3.208 58.145 54.840 0.162 0.000 0.748 551 L CB -0.530 41.671 42.059 0.238 0.000 0.891 551 L HN -0.208 8.023 8.230 0.142 0.084 0.431 552 L N -1.929 119.403 121.223 0.181 0.000 2.043 552 L HA -0.614 3.803 4.340 0.128 0.000 0.212 552 L C 2.123 179.076 176.870 0.138 0.000 1.075 552 L CA 3.646 58.578 54.840 0.153 0.000 0.752 552 L CB -1.351 40.809 42.059 0.168 0.000 0.891 552 L HN 0.171 8.449 8.230 0.218 0.083 0.432 553 N N -0.471 118.300 118.700 0.118 0.000 2.043 553 N HA -0.430 4.384 4.740 0.124 0.000 0.193 553 N C 2.133 177.706 175.510 0.106 0.000 1.037 553 N CA 3.068 56.182 53.050 0.108 0.000 0.851 553 N CB -0.210 38.321 38.487 0.073 0.000 1.027 553 N HN -0.087 8.274 8.380 0.113 0.087 0.422 554 K N -0.833 119.631 120.400 0.108 0.000 2.097 554 K HA -0.310 4.065 4.320 0.092 0.000 0.206 554 K C 2.044 178.718 176.600 0.124 0.000 1.049 554 K CA 2.402 58.765 56.287 0.127 0.000 0.933 554 K CB -0.259 32.351 32.500 0.185 0.000 0.717 554 K HN -0.275 8.040 8.250 0.108 0.000 0.442 555 L N -0.694 120.608 121.223 0.132 0.000 2.093 555 L HA -0.337 4.042 4.340 0.065 0.000 0.208 555 L C 1.580 178.456 176.870 0.009 0.000 1.085 555 L CA 3.106 57.991 54.840 0.076 0.000 0.755 555 L CB 0.098 42.201 42.059 0.074 0.000 0.904 555 L HN 0.638 8.755 8.230 0.150 0.203 0.435 556 H N -0.918 118.124 119.070 -0.046 0.000 2.551 556 H HA -0.006 4.466 4.556 -0.140 0.000 0.266 556 H C 1.511 176.728 175.328 -0.185 0.000 0.977 556 H CA 2.223 58.205 56.048 -0.110 0.000 1.163 556 H CB 0.290 30.013 29.762 -0.065 0.000 1.381 556 H HN 0.693 8.854 8.280 0.159 0.215 0.581 557 L N -2.478 118.628 121.223 -0.196 0.000 2.731 557 L HA 0.141 4.232 4.340 -0.415 0.000 0.240 557 L C 0.713 177.460 176.870 -0.206 0.000 1.120 557 L CA 0.616 55.312 54.840 -0.241 0.000 0.913 557 L CB -0.230 41.789 42.059 -0.067 0.000 1.213 557 L HN 0.042 8.108 8.230 -0.051 0.134 0.515 558 E N -0.985 119.131 120.200 -0.139 0.000 2.288 558 E HA 0.037 4.397 4.350 0.017 0.000 0.200 558 E C 1.086 177.668 176.600 -0.031 0.000 0.880 558 E CA 2.049 58.433 56.400 -0.027 0.000 0.971 558 E CB 1.619 31.346 29.700 0.046 0.000 0.954 558 E HN -0.082 8.027 8.360 -0.132 0.171 0.489 559 T N -2.356 112.103 114.554 -0.159 0.000 3.014 559 T HA -0.028 4.182 4.350 -0.234 0.000 0.250 559 T C 0.042 174.397 174.700 -0.575 0.000 1.060 559 T CA 0.170 62.041 62.100 -0.382 0.000 1.040 559 T CB 1.364 69.983 68.868 -0.415 0.000 0.971 559 T HN -0.263 7.768 8.240 -0.162 0.112 0.497 560 K N -1.469 118.571 120.400 -0.599 0.000 2.938 560 K HA -0.380 3.351 4.320 -1.176 -0.118 0.250 560 K C 0.147 176.473 176.600 -0.458 0.000 0.939 560 K CA 1.206 56.973 56.287 -0.866 0.000 0.694 560 K CB -1.563 30.026 32.500 -1.518 0.000 1.267 560 K HN -0.358 7.562 8.250 -0.491 0.035 0.483 561 L N -5.673 115.349 121.223 -0.335 0.000 2.955 561 L HA 0.124 4.415 4.340 -0.127 -0.027 0.238 561 L C -0.887 175.991 176.870 0.013 0.000 1.359 561 L CA -1.326 53.406 54.840 -0.180 0.000 1.214 561 L CB -2.078 39.825 42.059 -0.260 0.000 1.600 561 L HN -0.645 7.328 8.230 -0.372 0.034 0.442 562 N N -1.423 117.353 118.700 0.126 0.000 4.065 562 N HA -0.465 4.454 4.740 0.299 0.000 0.309 562 N C 0.513 176.210 175.510 0.312 0.000 2.189 562 N CA 0.575 53.775 53.050 0.251 0.000 2.863 562 N CB 0.319 38.881 38.487 0.125 0.000 0.362 562 N HN -0.522 7.781 8.380 0.048 0.106 0.685 563 A N 6.592 129.481 122.820 0.116 0.000 1.862 563 A HA -0.484 3.887 4.320 0.085 0.000 0.217 563 A C 1.134 178.808 177.584 0.151 0.000 1.251 563 A CA 3.581 55.631 52.037 0.020 0.000 0.673 563 A CB -0.183 18.697 19.000 -0.201 0.000 0.843 563 A HN 0.503 8.568 8.150 -0.143 0.000 0.458 564 E N -1.159 119.106 120.200 0.108 0.000 2.181 564 E HA -0.467 3.915 4.350 0.053 0.000 0.225 564 E C 2.419 179.093 176.600 0.123 0.000 1.073 564 E CA 3.140 59.586 56.400 0.076 0.000 0.916 564 E CB -0.804 28.872 29.700 -0.041 0.000 0.793 564 E HN 0.607 8.997 8.360 0.049 0.000 0.472 565 Y N -2.434 117.935 120.300 0.115 0.000 2.133 565 Y HA -0.204 4.397 4.550 0.084 0.000 0.287 565 Y C 2.397 178.323 175.900 0.043 0.000 1.134 565 Y CA 2.781 60.929 58.100 0.081 0.000 1.133 565 Y CB -0.458 38.037 38.460 0.059 0.000 0.987 565 Y HN -0.464 8.159 8.280 0.560 -0.007 0.502 566 T N 2.147 116.840 114.554 0.231 0.000 2.685 566 T HA -0.544 3.843 4.350 0.061 0.000 0.268 566 T C 1.672 176.385 174.700 0.022 0.000 1.034 566 T CA 4.927 67.091 62.100 0.107 0.000 1.149 566 T CB 0.005 68.957 68.868 0.139 0.000 0.860 566 T HN 0.815 9.040 8.240 0.297 0.193 0.449 567 F N 2.202 122.119 119.950 -0.055 0.000 2.102 567 F HA -0.443 3.950 4.527 -0.223 0.000 0.298 567 F C 0.926 176.609 175.800 -0.195 0.000 1.105 567 F CA 3.186 61.101 58.000 -0.140 0.000 1.239 567 F CB -0.283 38.686 39.000 -0.051 0.000 0.991 567 F HN 0.554 8.815 8.300 0.271 0.201 0.474 568 M N 0.023 119.303 119.600 -0.534 0.000 2.192 568 M HA -0.473 3.676 4.480 -0.962 -0.247 0.259 568 M C 2.327 178.328 176.300 -0.499 0.000 1.071 568 M CA 3.750 58.690 55.300 -0.601 0.000 1.082 568 M CB -0.262 32.219 32.600 -0.197 0.000 1.373 568 M HN -0.312 7.865 8.290 -0.035 0.092 0.408 569 L N -2.005 119.009 121.223 -0.349 0.000 2.209 569 L HA -0.127 4.078 4.340 -0.225 0.000 0.207 569 L C 0.935 177.527 176.870 -0.462 0.000 1.094 569 L CA 2.760 57.433 54.840 -0.278 0.000 0.790 569 L CB -0.287 41.704 42.059 -0.113 0.000 0.932 569 L HN 0.082 8.000 8.230 -0.250 0.163 0.447 570 A N -1.304 121.111 122.820 -0.676 0.000 2.067 570 A HA -0.182 3.705 4.320 -0.721 0.000 0.219 570 A C 1.384 177.828 177.584 -1.900 0.000 1.158 570 A CA 2.541 53.916 52.037 -1.104 0.000 0.661 570 A CB -0.456 17.845 19.000 -1.165 0.000 0.801 570 A HN -0.410 7.251 8.150 -0.591 0.134 0.452 571 E N -3.500 115.914 120.200 -1.311 0.000 2.244 571 E HA -0.168 3.656 4.350 -0.876 0.000 0.196 571 E C 2.442 178.819 176.600 -0.371 0.000 0.939 571 E CA 1.408 57.344 56.400 -0.772 0.000 0.884 571 E CB -0.184 29.241 29.700 -0.458 0.000 0.850 571 E HN 0.042 7.598 8.360 -1.086 0.152 0.481 572 Q N -1.475 118.107 119.800 -0.363 0.000 2.488 572 Q HA -0.136 4.128 4.340 -0.127 0.000 0.211 572 Q C 0.784 176.693 176.000 -0.152 0.000 0.967 572 Q CA 1.813 57.502 55.803 -0.191 0.000 0.926 572 Q CB 0.425 29.068 28.738 -0.159 0.000 0.992 572 Q HN -0.003 7.804 8.270 -0.474 0.178 0.506 573 S N -4.048 111.520 115.700 -0.221 0.000 2.568 573 S HA 0.118 4.537 4.470 -0.085 0.000 0.232 573 S C -0.348 174.212 174.600 -0.067 0.000 0.975 573 S CA -0.306 57.812 58.200 -0.136 0.000 0.949 573 S CB 0.945 64.052 63.200 -0.154 0.000 0.829 573 S HN -0.302 7.713 8.310 -0.369 0.074 0.479 574 N N -1.218 117.463 118.700 -0.032 0.000 2.828 574 N HA -0.352 4.544 4.740 0.260 0.000 0.248 574 N C -1.054 174.659 175.510 0.338 0.000 1.044 574 N CA 2.000 55.149 53.050 0.166 0.000 0.851 574 N CB -2.124 36.431 38.487 0.114 0.000 1.136 574 N HN -0.210 7.941 8.380 -0.093 0.173 0.572 575 W N -7.290 114.025 121.300 0.026 0.000 4.849 575 W HA -0.328 4.428 4.660 0.063 -0.058 0.358 575 W C -0.803 175.763 176.519 0.078 0.000 1.331 575 W CA 0.765 58.142 57.345 0.054 0.000 0.844 575 W CB -3.534 25.956 29.460 0.051 0.000 2.434 575 W HN -0.504 7.449 8.180 -0.275 0.062 1.458 576 N N -1.633 117.189 118.700 0.204 0.000 2.124 576 N HA -0.166 4.692 4.740 0.196 0.000 0.189 576 N C -0.248 175.432 175.510 0.282 0.000 1.050 576 N CA 1.654 54.820 53.050 0.193 0.000 0.848 576 N CB 1.052 39.611 38.487 0.120 0.000 1.027 576 N HN -0.495 7.940 8.380 0.118 0.016 0.435 577 Y N -3.520 116.809 120.300 0.049 0.000 2.873 577 Y HA -0.293 4.279 4.550 0.036 0.000 0.464 577 Y C -0.872 175.048 175.900 0.033 0.000 1.262 577 Y CA 1.335 59.461 58.100 0.043 0.000 2.376 577 Y CB -0.575 37.918 38.460 0.056 0.000 1.238 577 Y HN -0.194 8.158 8.280 0.119 0.000 0.619 578 E N 2.576 122.684 120.200 -0.153 0.000 2.108 578 E HA -0.484 3.597 4.350 -0.448 0.000 0.203 578 E C 1.520 178.018 176.600 -0.170 0.000 1.022 578 E CA 3.676 59.940 56.400 -0.226 0.000 0.823 578 E CB -0.443 29.257 29.700 0.000 0.000 0.744 578 E HN 0.287 8.810 8.360 0.272 0.000 0.456 579 V N -1.381 118.490 119.914 -0.072 0.000 2.453 579 V HA -0.344 3.739 4.120 -0.062 0.000 0.247 579 V C 1.108 177.155 176.094 -0.080 0.000 1.048 579 V CA 3.554 65.819 62.300 -0.058 0.000 1.049 579 V CB -0.394 31.418 31.823 -0.019 0.000 0.672 579 V HN 0.052 8.235 8.190 -0.015 -0.002 0.457 580 A N 0.017 122.783 122.820 -0.090 0.000 1.842 580 A HA -0.379 3.891 4.320 -0.084 0.000 0.217 580 A C 2.000 179.535 177.584 -0.081 0.000 1.206 580 A CA 3.214 55.197 52.037 -0.089 0.000 0.630 580 A CB -0.906 18.054 19.000 -0.066 0.000 0.839 580 A HN -0.119 7.971 8.150 -0.069 0.019 0.447 581 I N -2.290 118.176 120.570 -0.173 0.000 2.065 581 I HA -0.678 3.486 4.170 -0.010 0.000 0.236 581 I C 2.162 178.260 176.117 -0.031 0.000 1.028 581 I CA 2.250 63.484 61.300 -0.109 0.000 1.299 581 I CB -2.068 35.772 38.000 -0.267 0.000 1.015 581 I HN 0.143 8.065 8.210 -0.317 0.098 0.396 582 K N 0.055 120.399 120.400 -0.093 0.000 2.127 582 K HA -0.441 3.818 4.320 -0.101 0.000 0.208 582 K C 2.808 179.363 176.600 -0.076 0.000 1.047 582 K CA 3.086 59.320 56.287 -0.088 0.000 0.927 582 K CB -0.382 32.068 32.500 -0.084 0.000 0.716 582 K HN -0.226 7.940 8.250 -0.139 0.000 0.450 583 G N -1.506 107.267 108.800 -0.044 0.000 2.553 583 G HA2 -0.321 3.614 3.960 -0.041 0.000 0.218 583 G HA3 -0.321 3.657 3.960 -0.019 -0.030 0.218 583 G C 1.951 176.867 174.900 0.025 0.000 1.195 583 G CA 2.048 47.135 45.100 -0.022 0.000 0.779 583 G HN 0.431 8.426 8.290 -0.056 0.262 0.577 584 F N 3.919 123.834 119.950 -0.059 0.000 2.043 584 F HA -0.393 4.120 4.527 -0.022 0.000 0.297 584 F C 0.992 176.768 175.800 -0.040 0.000 1.121 584 F CA 2.046 60.026 58.000 -0.034 0.000 1.199 584 F CB -0.264 38.724 39.000 -0.019 0.000 0.968 584 F HN -0.174 8.237 8.300 0.185 0.000 0.478 585 Q N -2.843 116.604 119.800 -0.588 0.000 2.561 585 Q HA -0.254 3.421 4.340 -1.109 0.000 0.217 585 Q C 1.019 176.796 176.000 -0.373 0.000 0.980 585 Q CA 1.489 56.886 55.803 -0.677 0.000 0.927 585 Q CB -0.805 27.716 28.738 -0.362 0.000 0.980 585 Q HN -0.237 7.932 8.270 -0.169 0.000 0.525 586 S N -0.051 115.506 115.700 -0.239 0.000 2.288 586 S HA -0.120 4.266 4.470 -0.139 0.000 0.191 586 S C 1.447 175.966 174.600 -0.135 0.000 1.028 586 S CA 1.579 59.692 58.200 -0.145 0.000 1.030 586 S CB 0.809 63.958 63.200 -0.085 0.000 0.932 586 S HN -0.042 7.957 8.310 -0.199 0.192 0.463 587 S N 2.445 118.094 115.700 -0.085 0.000 2.369 587 S HA -0.294 4.146 4.470 -0.051 0.000 0.225 587 S C 0.604 175.152 174.600 -0.086 0.000 1.043 587 S CA 2.796 60.962 58.200 -0.057 0.000 1.074 587 S CB 0.423 63.618 63.200 -0.008 0.000 0.962 587 S HN -0.491 7.782 8.310 -0.061 0.000 0.433 588 M N -0.031 119.499 119.600 -0.116 0.000 2.249 588 M HA -0.345 4.082 4.480 -0.087 0.000 0.179 588 M C -1.097 175.139 176.300 -0.106 0.000 0.801 588 M CA 0.917 56.123 55.300 -0.157 0.000 0.487 588 M CB -0.697 31.700 32.600 -0.339 0.000 1.052 588 M HN -0.306 7.926 8.290 -0.097 0.000 0.892 589 N N -1.938 116.732 118.700 -0.050 0.000 1.850 589 N HA -0.050 4.660 4.740 -0.050 0.000 0.225 589 N C -0.980 174.527 175.510 -0.006 0.000 1.455 589 N CA 0.629 53.656 53.050 -0.038 0.000 0.689 589 N CB 0.475 38.936 38.487 -0.044 0.000 1.034 589 N HN -0.155 8.215 8.380 -0.018 0.000 0.581 590 G N -1.017 107.794 108.800 0.017 0.000 2.663 590 G HA2 0.052 4.032 3.960 0.033 0.000 0.200 590 G HA3 0.052 4.034 3.960 0.037 0.000 0.200 590 G C -0.736 174.205 174.900 0.069 0.000 1.114 590 G CA -0.194 44.929 45.100 0.039 0.000 0.861 590 G HN -0.018 8.284 8.290 0.019 0.000 0.702 591 I N 0.898 121.521 120.570 0.088 0.000 2.741 591 I HA -0.062 4.181 4.170 0.122 0.000 0.288 591 I C -1.746 174.450 176.117 0.133 0.000 1.192 591 I CA -1.643 59.732 61.300 0.124 0.000 1.426 591 I CB -0.904 37.206 38.000 0.183 0.000 1.367 591 I HN -0.295 7.959 8.210 0.075 0.000 0.563 592 P HA 0.245 4.731 4.420 0.110 0.000 0.289 592 P C 0.071 177.446 177.300 0.125 0.000 1.299 592 P CA -1.020 62.129 63.100 0.081 0.000 0.766 592 P CB 1.053 32.757 31.700 0.007 0.000 1.226 593 R N -2.197 118.325 120.500 0.036 0.000 2.236 593 R HA -0.161 4.010 4.340 -0.282 0.000 0.208 593 R C 1.801 177.898 176.300 -0.339 0.000 1.036 593 R CA 2.805 58.798 56.100 -0.178 0.000 1.001 593 R CB -0.030 30.194 30.300 -0.126 0.000 0.896 593 R HN 0.383 8.670 8.270 0.028 0.000 0.464 594 E N -0.573 119.476 120.200 -0.252 0.000 2.122 594 E HA -0.141 4.070 4.350 -0.231 0.000 0.190 594 E C 0.445 176.729 176.600 -0.527 0.000 0.977 594 E CA 1.836 58.057 56.400 -0.298 0.000 0.820 594 E CB -0.389 29.201 29.700 -0.184 0.000 0.770 594 E HN 0.108 8.312 8.360 -0.176 0.051 0.462 595 A N -2.114 120.240 122.820 -0.775 0.000 1.898 595 A HA -0.074 3.435 4.320 -1.351 0.000 0.214 595 A C -0.228 177.186 177.584 -0.284 0.000 1.183 595 A CA 1.607 53.069 52.037 -0.957 0.000 0.622 595 A CB 0.568 19.020 19.000 -0.914 0.000 0.824 595 A HN -0.423 7.382 8.150 -0.575 0.000 0.444 596 F N 0.386 120.203 119.950 -0.222 0.000 2.377 596 F HA 0.059 4.499 4.527 -0.145 0.000 0.360 596 F C -1.731 174.036 175.800 -0.054 0.000 1.147 596 F CA -2.263 55.674 58.000 -0.105 0.000 1.170 596 F CB -0.007 38.990 39.000 -0.006 0.000 1.339 596 F HN -0.442 7.824 8.300 -0.057 0.000 0.552 597 V N 2.798 122.586 119.914 -0.210 0.000 2.284 597 V HA 0.139 3.959 4.120 -0.500 0.000 0.260 597 V C -0.075 176.052 176.094 0.055 0.000 1.084 597 V CA -1.387 60.767 62.300 -0.244 0.000 0.894 597 V CB -0.358 31.407 31.823 -0.098 0.000 1.119 597 V HN -0.370 7.793 8.190 -0.045 0.000 0.484 598 Q N 1.283 121.074 119.800 -0.015 0.000 2.406 598 Q HA -0.442 4.061 4.340 0.272 0.000 0.236 598 Q C -1.419 174.787 176.000 0.343 0.000 0.799 598 Q CA 2.155 58.115 55.803 0.263 0.000 1.286 598 Q CB -1.295 27.562 28.738 0.199 0.000 1.615 598 Q HN 0.430 8.383 8.270 -0.529 0.000 0.621 599 F N 0.000 120.170 119.950 0.366 0.000 2.286 599 F HA 0.000 4.611 4.527 0.139 0.000 0.279 599 F CA 0.000 58.100 58.000 0.166 0.000 1.383 599 F CB 0.000 38.946 39.000 -0.090 0.000 1.145 599 F HN 0.000 8.735 8.300 0.838 0.068 0.574