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 2jp7_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 4.235 4.340 -0.175 0.000 0.208 543 R C 0.000 176.173 176.300 -0.211 0.000 0.893 543 R CA 0.000 56.005 56.100 -0.158 0.000 0.921 543 R CB 0.000 30.227 30.300 -0.122 0.000 0.687 544 L N -0.243 120.835 121.223 -0.242 0.000 2.301 544 L HA 0.312 4.507 4.340 -0.394 -0.091 0.264 544 L C -1.092 175.623 176.870 -0.258 0.000 1.016 544 L CA -0.968 53.668 54.840 -0.339 0.000 0.821 544 L CB 2.222 44.014 42.059 -0.446 0.000 1.346 544 L HN 0.182 8.290 8.230 -0.203 0.000 0.429 545 N N 1.318 119.845 118.700 -0.288 0.000 2.399 545 N HA 0.199 4.847 4.740 -0.153 0.000 0.250 545 N C -0.753 174.658 175.510 -0.164 0.000 1.272 545 N CA -1.280 51.652 53.050 -0.197 0.000 0.928 545 N CB -0.264 38.110 38.487 -0.189 0.000 1.158 545 N HN 0.143 8.691 8.380 -0.390 -0.401 0.463 546 P HA -0.121 4.255 4.420 -0.072 0.000 0.218 546 P C 1.054 178.313 177.300 -0.068 0.000 1.148 546 P CA 2.729 65.784 63.100 -0.076 0.000 0.822 546 P CB 0.001 31.668 31.700 -0.055 0.000 0.784 547 V N -4.110 115.758 119.914 -0.076 0.000 2.283 547 V HA -0.122 4.151 4.120 -0.027 -0.169 0.243 547 V C 1.783 177.848 176.094 -0.049 0.000 1.039 547 V CA 3.393 65.664 62.300 -0.049 0.000 1.016 547 V CB -0.701 31.099 31.823 -0.039 0.000 0.650 547 V HN -0.102 8.005 8.190 -0.090 0.029 0.449 548 Q N -0.081 119.622 119.800 -0.161 0.000 2.135 548 Q HA -0.359 3.941 4.340 -0.067 0.000 0.204 548 Q C 2.599 178.524 176.000 -0.125 0.000 0.981 548 Q CA 3.346 58.978 55.803 -0.285 0.000 0.856 548 Q CB -0.454 27.753 28.738 -0.884 0.000 0.902 548 Q HN 0.035 8.183 8.270 -0.204 0.000 0.425 549 L N 0.358 121.508 121.223 -0.123 0.000 1.970 549 L HA -0.492 3.829 4.340 -0.031 0.000 0.212 549 L C 1.542 178.435 176.870 0.038 0.000 1.071 549 L CA 3.476 58.292 54.840 -0.039 0.000 0.751 549 L CB -0.128 41.895 42.059 -0.060 0.000 0.889 549 L HN 0.507 8.629 8.230 -0.168 0.008 0.432 550 E N -1.296 118.919 120.200 0.025 0.000 2.085 550 E HA -0.447 3.927 4.350 0.040 0.000 0.194 550 E C 2.588 179.241 176.600 0.089 0.000 0.994 550 E CA 3.169 59.595 56.400 0.043 0.000 0.801 550 E CB -0.112 29.598 29.700 0.016 0.000 0.743 550 E HN -0.285 8.071 8.360 -0.006 0.000 0.453 551 L N 0.386 121.690 121.223 0.135 0.000 2.017 551 L HA -0.253 4.197 4.340 0.184 0.000 0.208 551 L C 1.670 178.716 176.870 0.293 0.000 1.073 551 L CA 3.039 58.019 54.840 0.235 0.000 0.745 551 L CB -0.352 41.915 42.059 0.347 0.000 0.894 551 L HN 0.184 8.298 8.230 0.105 0.178 0.432 552 L N -0.989 120.445 121.223 0.351 0.000 2.043 552 L HA -0.458 4.136 4.340 0.424 0.000 0.212 552 L C 1.696 178.718 176.870 0.253 0.000 1.075 552 L CA 3.625 58.687 54.840 0.370 0.000 0.752 552 L CB -0.573 41.714 42.059 0.379 0.000 0.891 552 L HN 0.689 8.997 8.230 0.332 0.122 0.432 553 N N -1.561 117.253 118.700 0.190 0.000 2.171 553 N HA -0.305 4.561 4.740 0.210 0.000 0.184 553 N C 2.053 177.647 175.510 0.140 0.000 1.021 553 N CA 3.766 56.915 53.050 0.166 0.000 0.854 553 N CB -0.039 38.514 38.487 0.110 0.000 0.994 553 N HN -0.154 8.229 8.380 0.170 0.099 0.426 554 K N 1.530 121.997 120.400 0.112 0.000 2.057 554 K HA -0.265 4.082 4.320 0.046 0.000 0.207 554 K C 2.273 178.934 176.600 0.100 0.000 1.049 554 K CA 3.303 59.637 56.287 0.078 0.000 0.931 554 K CB -0.014 32.511 32.500 0.041 0.000 0.714 554 K HN 0.208 8.417 8.250 0.120 0.113 0.440 555 L N -2.137 119.178 121.223 0.153 0.000 2.240 555 L HA -0.280 4.151 4.340 0.152 0.000 0.211 555 L C 1.313 178.119 176.870 -0.106 0.000 1.106 555 L CA 2.262 57.157 54.840 0.092 0.000 0.793 555 L CB -0.007 42.131 42.059 0.132 0.000 0.927 555 L HN 0.681 8.904 8.230 0.189 0.120 0.446 556 H N 0.960 119.998 119.070 -0.053 0.000 2.353 556 H HA -0.291 4.142 4.556 -0.205 0.000 0.298 556 H C 1.775 177.006 175.328 -0.162 0.000 1.103 556 H CA 3.275 59.249 56.048 -0.124 0.000 1.293 556 H CB -0.267 29.467 29.762 -0.047 0.000 1.372 556 H HN 0.033 8.283 8.280 0.136 0.111 0.501 557 L N -3.440 117.513 121.223 -0.449 0.000 2.141 557 L HA -0.345 3.659 4.340 -0.560 0.000 0.209 557 L C 1.663 178.353 176.870 -0.300 0.000 1.094 557 L CA 2.513 57.127 54.840 -0.376 0.000 0.763 557 L CB -0.206 41.776 42.059 -0.129 0.000 0.908 557 L HN -0.155 7.905 8.230 -0.154 0.078 0.437 558 E N -4.091 115.977 120.200 -0.220 0.000 2.086 558 E HA -0.179 4.132 4.350 -0.063 0.000 0.190 558 E C 2.348 178.661 176.600 -0.478 0.000 0.975 558 E CA 2.119 58.428 56.400 -0.151 0.000 0.813 558 E CB 0.237 29.991 29.700 0.091 0.000 0.768 558 E HN -0.349 7.695 8.360 -0.157 0.222 0.457 559 T N -0.671 113.343 114.554 -0.901 0.000 3.067 559 T HA -0.068 2.722 4.350 -2.600 0.000 0.257 559 T C -0.549 173.410 174.700 -1.234 0.000 1.105 559 T CA 0.664 61.724 62.100 -1.733 0.000 1.104 559 T CB 0.196 67.924 68.868 -1.900 0.000 0.925 559 T HN 0.551 8.272 8.240 -0.669 0.118 0.498 560 K N -2.109 117.752 120.400 -0.898 0.000 3.490 560 K HA -0.441 3.528 4.320 -0.803 -0.131 0.273 560 K C -2.189 173.961 176.600 -0.750 0.000 0.916 560 K CA 1.044 56.847 56.287 -0.806 0.000 0.718 560 K CB -3.419 28.599 32.500 -0.803 0.000 1.477 560 K HN -0.253 7.473 8.250 -0.792 0.049 0.452 561 L N -1.528 119.352 121.223 -0.572 0.000 2.346 561 L HA 0.769 5.063 4.340 -0.509 -0.260 0.274 561 L C 0.058 176.889 176.870 -0.065 0.000 1.007 561 L CA -2.789 51.795 54.840 -0.427 0.000 0.818 561 L CB 3.024 44.817 42.059 -0.444 0.000 1.284 561 L HN -0.769 7.174 8.230 -0.478 0.000 0.424 562 N N 2.390 121.049 118.700 -0.068 0.000 2.294 562 N HA -0.319 4.375 4.740 -0.077 0.000 0.263 562 N C 0.809 176.283 175.510 -0.061 0.000 1.281 562 N CA 0.621 53.642 53.050 -0.049 0.000 0.846 562 N CB 0.672 39.134 38.487 -0.041 0.000 1.061 562 N HN 0.351 8.505 8.380 -0.157 0.132 0.478 563 A N 3.982 126.720 122.820 -0.136 0.000 2.131 563 A HA -0.285 4.166 4.320 0.074 -0.086 0.220 563 A C 1.641 179.093 177.584 -0.220 0.000 1.158 563 A CA 2.352 54.355 52.037 -0.056 0.000 0.665 563 A CB -0.897 18.073 19.000 -0.050 0.000 0.795 563 A HN 0.679 8.650 8.150 -0.298 0.000 0.460 564 E N -1.443 118.516 120.200 -0.400 0.000 2.077 564 E HA -0.270 2.529 4.350 -2.584 0.000 0.193 564 E C 2.197 178.146 176.600 -1.084 0.000 0.989 564 E CA 2.644 58.352 56.400 -1.153 0.000 0.800 564 E CB -1.164 28.203 29.700 -0.554 0.000 0.746 564 E HN 0.522 8.719 8.360 -0.206 0.039 0.452 565 Y N -0.012 119.964 120.300 -0.540 0.000 2.337 565 Y HA -0.079 4.256 4.550 -0.358 0.000 0.293 565 Y C 2.453 178.148 175.900 -0.340 0.000 1.123 565 Y CA 3.652 61.530 58.100 -0.371 0.000 1.201 565 Y CB -0.011 38.299 38.460 -0.250 0.000 1.011 565 Y HN 0.299 8.359 8.280 -0.140 0.135 0.545 566 T N 3.392 117.847 114.554 -0.165 0.000 2.652 566 T HA -0.423 3.814 4.350 -0.189 0.000 0.267 566 T C 1.355 175.971 174.700 -0.140 0.000 1.039 566 T CA 5.765 67.774 62.100 -0.152 0.000 1.153 566 T CB -0.249 68.586 68.868 -0.055 0.000 0.863 566 T HN 0.063 8.149 8.240 -0.139 0.070 0.428 567 F N -0.144 119.769 119.950 -0.062 0.000 2.407 567 F HA 0.104 4.437 4.527 -0.324 0.000 0.299 567 F C 1.607 177.272 175.800 -0.224 0.000 1.097 567 F CA 0.948 58.874 58.000 -0.123 0.000 1.422 567 F CB -1.303 37.821 39.000 0.207 0.000 1.067 567 F HN 0.439 8.370 8.300 -0.310 0.183 0.539 568 M N 2.587 122.090 119.600 -0.161 0.000 2.099 568 M HA -0.357 4.151 4.480 0.046 0.000 0.262 568 M C 1.453 177.664 176.300 -0.149 0.000 1.067 568 M CA 3.651 58.874 55.300 -0.129 0.000 1.124 568 M CB 0.035 32.439 32.600 -0.326 0.000 1.353 568 M HN -0.171 7.709 8.290 -0.460 0.135 0.410 569 L N -0.123 121.000 121.223 -0.167 0.000 2.005 569 L HA -0.275 4.004 4.340 -0.102 0.000 0.207 569 L C 1.160 177.875 176.870 -0.258 0.000 1.072 569 L CA 3.454 58.206 54.840 -0.146 0.000 0.744 569 L CB -0.371 41.632 42.059 -0.092 0.000 0.895 569 L HN 0.068 8.012 8.230 -0.178 0.179 0.433 570 A N -2.529 120.064 122.820 -0.379 0.000 2.019 570 A HA -0.394 3.680 4.320 -0.410 0.000 0.219 570 A C 1.347 178.201 177.584 -1.218 0.000 1.164 570 A CA 3.191 54.837 52.037 -0.652 0.000 0.644 570 A CB -0.497 18.148 19.000 -0.591 0.000 0.805 570 A HN 0.757 8.599 8.150 -0.297 0.130 0.449 571 E N -2.920 116.655 120.200 -1.042 0.000 2.086 571 E HA -0.296 3.045 4.350 -1.681 0.000 0.190 571 E C 2.664 179.066 176.600 -0.330 0.000 0.975 571 E CA 2.211 58.122 56.400 -0.815 0.000 0.813 571 E CB -0.341 29.326 29.700 -0.055 0.000 0.768 571 E HN 0.039 7.776 8.360 -0.651 0.233 0.457 572 Q N -0.278 119.391 119.800 -0.218 0.000 2.291 572 Q HA -0.113 4.187 4.340 -0.065 0.000 0.205 572 Q C 1.753 177.684 176.000 -0.115 0.000 0.970 572 Q CA 1.965 57.701 55.803 -0.112 0.000 0.876 572 Q CB -0.392 28.302 28.738 -0.075 0.000 0.935 572 Q HN -0.006 8.128 8.270 -0.226 0.000 0.455 573 S N 0.141 115.730 115.700 -0.186 0.000 2.602 573 S HA 0.184 4.604 4.470 -0.085 0.000 0.246 573 S C -1.254 173.272 174.600 -0.124 0.000 1.009 573 S CA -0.243 57.872 58.200 -0.141 0.000 1.052 573 S CB -0.755 62.355 63.200 -0.149 0.000 0.778 573 S HN -0.280 7.732 8.310 -0.278 0.131 0.455 574 N N -0.987 117.656 118.700 -0.096 0.000 2.857 574 N HA -0.342 4.473 4.740 0.126 0.000 0.242 574 N C -0.265 175.377 175.510 0.219 0.000 0.983 574 N CA 2.183 55.273 53.050 0.066 0.000 0.934 574 N CB -1.717 36.814 38.487 0.073 0.000 1.115 574 N HN -0.110 8.033 8.380 -0.120 0.164 0.593 575 W N -7.974 113.359 121.300 0.054 0.000 4.034 575 W HA -0.396 4.380 4.660 0.083 -0.066 0.345 575 W C -1.021 175.547 176.519 0.082 0.000 1.308 575 W CA 0.750 58.136 57.345 0.069 0.000 0.740 575 W CB -3.525 25.966 29.460 0.053 0.000 2.404 575 W HN 0.161 8.055 8.180 -0.300 0.106 1.353 576 N N -2.380 116.435 118.700 0.192 0.000 2.276 576 N HA -0.020 4.839 4.740 0.198 0.000 0.212 576 N C 0.098 175.740 175.510 0.221 0.000 1.127 576 N CA -1.119 52.038 53.050 0.177 0.000 0.834 576 N CB 0.728 39.282 38.487 0.111 0.000 1.014 576 N HN -0.593 7.826 8.380 0.100 0.021 0.491 577 Y N -1.277 119.078 120.300 0.090 0.000 2.730 577 Y HA -0.700 3.896 4.550 0.078 0.000 0.479 577 Y C -0.269 175.669 175.900 0.063 0.000 1.088 577 Y CA 3.918 62.064 58.100 0.078 0.000 2.941 577 Y CB -1.208 37.301 38.460 0.081 0.000 1.051 577 Y HN 0.002 8.323 8.280 0.242 0.104 0.592 578 E N -1.254 118.883 120.200 -0.104 0.000 2.265 578 E HA -0.350 3.708 4.350 -0.487 0.000 0.196 578 E C 2.162 178.668 176.600 -0.158 0.000 0.996 578 E CA 2.518 58.798 56.400 -0.201 0.000 0.832 578 E CB -0.173 29.564 29.700 0.062 0.000 0.756 578 E HN -0.259 8.205 8.360 0.254 0.048 0.491 579 V N -1.769 118.090 119.914 -0.092 0.000 2.788 579 V HA -0.147 3.928 4.120 -0.074 0.000 0.251 579 V C 0.494 176.532 176.094 -0.094 0.000 1.068 579 V CA 1.916 64.173 62.300 -0.072 0.000 1.090 579 V CB -0.143 31.663 31.823 -0.029 0.000 0.710 579 V HN -0.573 7.527 8.190 -0.045 0.063 0.467 580 A N 0.022 122.774 122.820 -0.113 0.000 2.132 580 A HA -0.041 4.243 4.320 -0.060 0.000 0.213 580 A C 1.566 179.169 177.584 0.032 0.000 1.154 580 A CA 2.258 54.252 52.037 -0.073 0.000 0.753 580 A CB -0.597 18.336 19.000 -0.111 0.000 0.826 580 A HN -0.017 7.909 8.150 -0.133 0.145 0.469 581 I N 0.389 120.893 120.570 -0.111 0.000 2.193 581 I HA -0.516 3.875 4.170 0.367 0.000 0.240 581 I C 1.584 177.506 176.117 -0.325 0.000 1.084 581 I CA 2.517 63.752 61.300 -0.107 0.000 1.365 581 I CB -0.352 37.443 38.000 -0.342 0.000 1.064 581 I HN 0.138 8.145 8.210 -0.243 0.057 0.410 582 K N -0.553 119.712 120.400 -0.226 0.000 2.063 582 K HA -0.400 3.773 4.320 -0.244 0.000 0.208 582 K C 2.821 179.300 176.600 -0.200 0.000 1.048 582 K CA 3.637 59.800 56.287 -0.207 0.000 0.928 582 K CB -0.399 32.026 32.500 -0.125 0.000 0.713 582 K HN 0.322 8.335 8.250 -0.188 0.125 0.442 583 G N -1.361 107.362 108.800 -0.129 0.000 2.511 583 G HA2 -0.238 3.683 3.960 -0.065 0.000 0.216 583 G HA3 -0.238 3.701 3.960 -0.035 0.000 0.216 583 G C 1.324 176.201 174.900 -0.038 0.000 1.218 583 G CA 1.954 47.014 45.100 -0.067 0.000 0.788 583 G HN 0.049 8.063 8.290 -0.109 0.210 0.560 584 F N 0.286 120.191 119.950 -0.074 0.000 2.146 584 F HA -0.255 4.262 4.527 -0.015 0.000 0.298 584 F C 1.796 177.613 175.800 0.028 0.000 1.096 584 F CA 2.048 60.027 58.000 -0.035 0.000 1.275 584 F CB -0.274 38.665 39.000 -0.102 0.000 1.008 584 F HN 0.113 8.444 8.300 0.232 0.109 0.480 585 Q N -0.204 118.965 119.800 -1.050 0.000 2.444 585 Q HA -0.152 3.809 4.340 -0.632 0.000 0.206 585 Q C 0.846 176.622 176.000 -0.373 0.000 0.948 585 Q CA 1.169 56.413 55.803 -0.933 0.000 0.946 585 Q CB -0.755 27.036 28.738 -1.578 0.000 1.027 585 Q HN -0.057 7.484 8.270 -1.186 0.018 0.513 586 S N -0.459 115.087 115.700 -0.257 0.000 2.414 586 S HA -0.049 4.342 4.470 -0.131 0.000 0.227 586 S C 0.642 175.198 174.600 -0.074 0.000 1.022 586 S CA 1.858 59.978 58.200 -0.134 0.000 0.958 586 S CB 0.715 63.855 63.200 -0.100 0.000 0.797 586 S HN -0.094 7.816 8.310 -0.288 0.226 0.493 587 S N 1.152 116.829 115.700 -0.038 0.000 2.665 587 S HA 0.286 4.754 4.470 -0.004 0.000 0.235 587 S C -0.710 173.938 174.600 0.081 0.000 1.084 587 S CA -0.639 57.569 58.200 0.014 0.000 1.151 587 S CB 0.740 63.956 63.200 0.027 0.000 1.151 587 S HN -0.529 7.631 8.310 -0.048 0.121 0.461 588 M N -0.773 118.878 119.600 0.084 0.000 2.618 588 M HA -0.080 4.687 4.480 0.468 -0.006 0.240 588 M C -0.620 175.686 176.300 0.009 0.000 1.123 588 M CA 2.061 57.500 55.300 0.233 0.000 1.060 588 M CB 0.201 32.992 32.600 0.320 0.000 1.535 588 M HN -0.260 8.034 8.290 0.006 0.000 0.507 589 N N -3.319 115.367 118.700 -0.023 0.000 2.373 589 N HA 0.065 4.718 4.740 -0.144 0.000 0.181 589 N C 0.282 175.783 175.510 -0.015 0.000 1.082 589 N CA 0.983 53.993 53.050 -0.067 0.000 0.885 589 N CB 0.222 38.675 38.487 -0.057 0.000 0.977 589 N HN -0.169 8.147 8.380 -0.002 0.063 0.462 590 G N -1.830 106.991 108.800 0.035 0.000 3.044 590 G HA2 0.093 4.069 3.960 0.027 0.000 0.223 590 G HA3 0.093 4.079 3.960 0.043 0.000 0.223 590 G C -0.328 174.623 174.900 0.084 0.000 1.123 590 G CA -0.363 44.765 45.100 0.047 0.000 0.765 590 G HN -0.362 7.779 8.290 0.054 0.181 0.546 591 I N 3.332 123.996 120.570 0.155 0.000 2.436 591 I HA 0.148 4.385 4.170 0.111 0.000 0.289 591 I C -1.467 174.726 176.117 0.127 0.000 1.083 591 I CA -3.746 57.660 61.300 0.176 0.000 1.372 591 I CB -0.756 37.438 38.000 0.324 0.000 1.408 591 I HN -0.633 7.688 8.210 0.186 0.000 0.516 592 P HA -0.018 4.391 4.420 -0.018 0.000 0.267 592 P C 0.257 177.522 177.300 -0.059 0.000 1.195 592 P CA -0.064 62.990 63.100 -0.076 0.000 0.773 592 P CB 1.012 32.609 31.700 -0.172 0.000 0.837 593 R N 0.351 120.844 120.500 -0.011 0.000 2.299 593 R HA -0.246 4.241 4.340 0.136 -0.065 0.197 593 R C 2.092 178.390 176.300 -0.003 0.000 0.971 593 R CA 2.794 58.923 56.100 0.048 0.000 1.030 593 R CB -0.134 30.203 30.300 0.062 0.000 0.932 593 R HN 0.499 8.759 8.270 -0.017 0.000 0.477 594 E N -1.550 118.599 120.200 -0.086 0.000 2.268 594 E HA -0.213 4.110 4.350 -0.044 0.000 0.195 594 E C 0.027 176.507 176.600 -0.201 0.000 0.995 594 E CA 2.046 58.380 56.400 -0.109 0.000 0.836 594 E CB -0.896 28.735 29.700 -0.115 0.000 0.763 594 E HN 0.221 8.491 8.360 -0.098 0.032 0.491 595 A N -2.265 120.337 122.820 -0.364 0.000 1.887 595 A HA 0.060 4.163 4.320 -0.362 0.000 0.210 595 A C 1.798 179.222 177.584 -0.268 0.000 1.221 595 A CA 1.677 53.450 52.037 -0.440 0.000 0.635 595 A CB 0.793 19.342 19.000 -0.752 0.000 0.881 595 A HN -0.164 7.609 8.150 -0.352 0.165 0.456 596 F N -0.658 119.186 119.950 -0.176 0.000 2.546 596 F HA 0.036 4.653 4.527 -0.205 -0.213 0.298 596 F C 0.929 176.729 175.800 -0.000 0.000 1.120 596 F CA 2.003 59.937 58.000 -0.111 0.000 1.456 596 F CB 0.708 39.688 39.000 -0.033 0.000 1.088 596 F HN -0.063 8.161 8.300 0.049 0.106 0.572 597 V N -3.665 116.338 119.914 0.147 0.000 1.992 597 V HA -0.494 3.740 4.120 0.093 -0.059 0.260 597 V C -0.011 176.241 176.094 0.263 0.000 1.190 597 V CA 1.942 64.327 62.300 0.142 0.000 2.809 597 V CB -1.416 30.454 31.823 0.080 0.000 1.189 597 V HN -0.209 7.890 8.190 0.086 0.143 0.272 598 Q N 0.609 120.541 119.800 0.219 0.000 2.228 598 Q HA 0.066 4.535 4.340 0.215 0.000 0.211 598 Q C -0.176 176.039 176.000 0.359 0.000 0.890 598 Q CA -0.700 55.236 55.803 0.222 0.000 0.953 598 Q CB -0.742 28.060 28.738 0.106 0.000 1.053 598 Q HN -0.113 8.251 8.270 0.156 0.000 0.471 599 F N 0.000 119.987 119.950 0.061 0.000 2.286 599 F HA 0.000 4.544 4.527 0.028 0.000 0.279 599 F CA 0.000 58.027 58.000 0.046 0.000 1.383 599 F CB 0.000 39.030 39.000 0.049 0.000 1.145 599 F HN 0.000 8.487 8.300 0.502 0.114 0.574