######################### # Spectral peak lists # ######################### save_spectral_peak_list_1 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_1 _Spectral_peak_list.Entry_ID 31015 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 8 _Spectral_peak_list.Experiment_name '3D H(CCO)NH' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 H1y N15 PV31_hcctocsy_nnh_S_031821.nv 3002.60205078 5996.10302734 1458.25695801 599.559020996 599.559020996 60.7599983215 H1.L H1.P H1.W H1.B H1.E H1.J H1.U H1y.L H1y.P H1y.W H1y.B H1y.E H1y.J H1y.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {} 9.37169 0.03609 0.00620 ++ {0.0} {} {} 4.75948 0.11326 0.00822 ++ {0.0} {} {} 131.15652 0.29041 0.01840 ++ {0.0} {} 0.0517990402877 0.0269 0 {} 0 0 0 1 {} 9.19100 0.02630 0.03758 ++ {0.0} {} {} 4.76246 0.11109 0.02803 ++ {0.0} {} {} 131.16679 0.24569 0.05688 ++ {0.0} {} 0.229648038745 0.0295 0 {} 0 0 0 2 {} 9.16400 0.02391 0.03416 ++ {0.0} {} {} 4.75295 0.12418 0.06210 ++ {0.0} {} {} 131.14816 0.25172 0.09364 ++ {0.0} {} 0.335634320974 0.0320 0 {} 0 0 0 3 {} 9.11905 0.04304 0.06149 ++ {0.0} {} {} 4.75853 0.10879 0.03304 ++ {0.0} {} {} 131.15071 0.21368 0.05737 ++ {0.0} {} 0.405420452356 0.0301 0 {} 0 0 0 4 {} 9.08683 0.03683 0.05261 ++ {0.0} {} {} 4.75673 0.11839 0.05300 ++ {0.0} {} {} 131.13951 0.23175 0.07956 ++ {0.0} {} 0.458631157875 0.0315 0 {} 0 0 0 5 {} 9.02268 0.02630 0.03758 ++ {0.0} {} {} 4.75639 0.10911 0.07298 ++ {0.0} {} {} 131.13942 0.23820 0.12974 ++ {0.0} {} 0.39538693428 0.0358 0 {} 0 0 0 6 {} 8.99855 0.03683 0.05261 ++ {0.0} {} {} 4.75131 0.10895 0.07066 ++ {0.0} {} {} 131.14639 0.22052 0.12590 ++ {0.0} {} 0.586631476879 0.0365 0 {} 0 0 0 7 {} 8.93075 0.06217 0.08882 ++ {0.0} {} {} 4.75354 0.10595 0.08832 ++ {0.0} {} {} 131.14218 0.23151 0.17475 ++ {0.0} {} 1.03851950169 0.0419 0 {} 0 0 0 8 {} 8.87535 0.03683 0.05261 ++ {0.0} {} {} 4.75643 0.12251 0.10220 ++ {0.0} {} {} 131.14400 0.23149 0.17661 ++ {0.0} {} 0.615300059319 0.0422 0 {} 0 0 0 9 {} 8.83156 0.03683 0.05261 ++ {0.0} {} {} 4.74573 0.09721 0.07801 ++ {0.0} {} {} 131.14297 0.19595 0.15211 ++ {0.0} {} 0.532020747662 0.0426 0 {} 0 0 0 10 {} 8.79798 0.03683 0.05261 ++ {0.0} {} {} 4.75488 0.11068 0.09535 ++ {0.0} {} {} 131.15050 0.20777 0.16546 ++ {0.0} {} 0.667926430702 0.0433 0 {} 0 0 0 11 {} 8.73225 0.04735 0.06764 ++ {0.0} {} {} 4.75465 0.11638 0.11264 ++ {0.0} {} {} 131.15521 0.21520 0.20506 ++ {0.0} {} 0.971071541309 0.0498 0 {} 0 0 0 12 {} 8.69485 0.02630 0.03758 ++ {0.0} {} {} 4.74729 0.09940 0.08220 ++ {0.0} {} {} 131.16200 0.18569 0.14577 ++ {0.0} {} 0.479180425406 0.0429 0 {} 0 0 0 13 {} 8.64601 0.05787 0.08267 ++ {0.0} {} {} 4.75146 0.10933 0.10775 ++ {0.0} {} {} 131.16396 0.20905 0.20466 ++ {0.0} {} 1.09459877014 0.0511 0 {} 0 0 0 14 {} 8.59793 0.02630 0.03758 ++ {0.0} {} {} 4.75635 0.11033 0.11121 ++ {0.0} {} {} 131.16927 0.19756 0.19983 ++ {0.0} {} 0.595348000526 0.0528 0 {} 0 0 0 15 {} 8.57827 0.01578 0.02255 ++ {0.0} {} {} 4.76237 0.10261 0.10634 ++ {0.0} {} {} 131.16808 0.20456 0.21422 ++ {0.0} {} 0.381567776203 0.0547 0 {} 0 0 0 16 {} 8.54638 0.02630 0.03758 ++ {0.0} {} {} 4.75998 0.11983 0.12103 ++ {0.0} {} {} 131.18129 0.20421 0.20693 ++ {0.0} {} 0.611346065998 0.0529 0 {} 0 0 0 17 {} 8.49712 0.02630 0.03758 ++ {0.0} {} {} 4.76153 0.11557 0.09009 ++ {0.0} {} {} 131.16345 0.20042 0.14375 ++ {0.0} {} 0.425122082233 0.0407 0 {} 0 0 0 18 {} 8.37934 0.04735 0.06764 ++ {0.0} {} {} 4.75350 0.10535 0.06055 ++ {0.0} {} {} 131.12535 0.24180 0.11535 ++ {0.0} {} 0.521980643272 0.0343 0 {} 0 0 0 19 {} 8.34623 0.02630 0.03758 ++ {0.0} {} {} 4.75634 0.10400 0.00884 ++ {0.0} {} {} 131.14168 0.18014 0.01267 ++ {0.0} {} 0.122569553554 0.0270 0 {} 0 0 0 20 {} 8.28433 0.02630 0.03758 ++ {0.0} {} {} 4.76187 0.10414 0.06707 ++ {0.0} {} {} 131.11377 0.22264 0.13656 ++ {0.0} {} 0.353601098061 0.0376 0 {} 0 0 0 21 {} 8.24133 0.05261 0.07515 ++ {0.0} {} {} 4.76121 0.11858 0.07741 ++ {0.0} {} {} 131.08832 0.16918 0.09847 ++ {0.0} {} 0.714657366276 0.0368 0 {} 0 0 0 22 {} 8.13227 0.01578 0.02255 ++ {0.0} {} {} 4.75488 0.10749 0.03640 ++ {0.0} {} {} 131.12415 0.15263 0.04316 ++ {0.0} {} 0.0852247923613 0.0304 0 {} 0 0 0 23 {} 8.08198 0.05293 0.07562 ++ {0.0} {} {} 4.75382 0.11092 0.11711 ++ {0.0} {} {} 131.17033 0.20744 0.22449 ++ {0.0} {} 1.17042756081 0.0568 0 {} 0 0 0 24 {} 8.03370 0.02630 0.03758 ++ {0.0} {} {} 4.76306 0.10382 0.11005 ++ {0.0} {} {} 131.13441 0.20635 0.22217 ++ {0.0} {} 0.62047201395 0.0565 0 {} 0 0 0 25 {} 8.00281 0.04735 0.06764 ++ {0.0} {} {} 4.75668 0.11235 0.11982 ++ {0.0} {} {} 131.13794 0.23072 0.25308 ++ {0.0} {} 1.14937114716 0.0578 0 {} 0 0 0 26 {} 7.93076 0.02546 0.05659 ++ {0.0} {} {} 4.73775 0.09216 0.09397 ++ {0.0} {} {} 131.30211 0.12650 0.12920 ++ {0.0} {} 0.650345265865 0.0533 0 {} 0 0 0 27 {} 7.77746 0.03683 0.05261 ++ {0.0} {} {} 4.77095 0.08999 0.05496 ++ {0.0} {} {} 131.17915 0.22179 0.13480 ++ {0.0} {} 0.383859783411 0.0375 0 {} 0 0 0 28 {} 7.73496 0.02630 0.03758 ++ {0.0} {} {} 4.76482 0.10522 0.06971 ++ {0.0} {} {} 131.17314 0.21852 0.13745 ++ {0.0} {} 0.424653530121 0.0380 0 {} 0 0 0 29 {} 7.68983 0.04735 0.06764 ++ {0.0} {} {} 4.75412 0.10793 0.07713 ++ {0.0} {} {} 131.17644 0.19489 0.11443 ++ {0.0} {} 0.749010741711 0.0369 0 {} 0 0 0 30 {} 7.64472 0.02630 0.03758 ++ {0.0} {} {} 4.76340 0.09878 0.06829 ++ {0.0} {} {} 131.15918 0.20061 0.13349 ++ {0.0} {} 0.428780525923 0.0391 0 {} 0 0 0 31 {} 7.62538 0.01578 0.02255 ++ {0.0} {} {} 4.76319 0.09595 0.05906 ++ {0.0} {} {} 131.16254 0.20324 0.12129 ++ {0.0} {} 0.249181270599 0.0372 0 {} 0 0 0 32 {} 7.60240 0.02630 0.03758 ++ {0.0} {} {} 4.76117 0.13712 0.10583 ++ {0.0} {} {} 131.17017 0.20986 0.14447 ++ {0.0} {} 0.506100296974 0.0398 0 {} 0 0 0 33 {} 7.57868 0.03683 0.05261 ++ {0.0} {} {} 4.76192 0.10524 0.07914 ++ {0.0} {} {} 131.15352 0.20283 0.14393 ++ {0.0} {} 0.644236505032 0.0404 0 {} 0 0 0 34 {} 7.51477 0.03683 0.05261 ++ {0.0} {} {} 4.75592 0.11255 0.09443 ++ {0.0} {} {} 131.18425 0.19450 0.14830 ++ {0.0} {} 0.702127099037 0.0421 0 {} 0 0 0 35 {} 7.46878 0.06839 0.09770 ++ {0.0} {} {} 4.75466 0.10656 0.09212 ++ {0.0} {} {} 131.16220 0.22054 0.17477 ++ {0.0} {} 1.17884993553 0.0432 0 {} 0 0 0 36 {} 7.39436 0.03348 0.04783 ++ {0.0} {} {} 4.76096 0.11520 0.09959 ++ {0.0} {} {} 131.15369 0.22132 0.18162 ++ {0.0} {} 0.539349317551 0.0442 0 {} 0 0 0 37 {} 7.36447 0.01578 0.02255 ++ {0.0} {} {} 4.77286 0.10711 0.05548 ++ {0.0} {} {} 131.17139 0.17665 0.08752 ++ {0.0} {} 0.191572457552 0.0347 0 {} 0 0 0 38 {} 7.33490 0.03683 0.05261 ++ {0.0} {} {} 4.76053 0.10646 0.07391 ++ {0.0} {} {} 131.15919 0.20116 0.12756 ++ {0.0} {} 0.589532077312 0.0382 0 {} 0 0 0 39 {} 7.28148 0.02630 0.03758 ++ {0.0} {} {} 4.75306 0.12286 0.08933 ++ {0.0} {} {} 131.13933 0.20372 0.12517 ++ {0.0} {} 0.387880027294 0.0376 0 {} 0 0 0 40 {} 7.24045 0.02630 0.03758 ++ {0.0} {} {} 4.74383 0.10267 0.06936 ++ {0.0} {} {} 131.15375 0.20138 0.12885 ++ {0.0} {} 0.419040828943 0.0383 0 {} 0 0 0 41 {} 7.19182 0.05261 0.07515 ++ {0.0} {} {} 4.76377 0.12466 0.09963 ++ {0.0} {} {} 131.13107 0.21634 0.16218 ++ {0.0} {} 0.911255598068 0.0417 0 {} 0 0 0 42 {} 7.13522 0.02630 0.03758 ++ {0.0} {} {} 4.75132 0.11445 0.09195 ++ {0.0} {} {} 131.14502 0.19611 0.14135 ++ {0.0} {} 0.477993369102 0.0408 0 {} 0 0 0 43 {} 7.10646 0.03348 0.04783 ++ {0.0} {} {} 4.75743 0.11366 0.09298 ++ {0.0} {} {} 131.13440 0.19379 0.14219 ++ {0.0} {} 0.557846665382 0.0412 0 {} 0 0 0 44 {} 7.08018 0.02630 0.03758 ++ {0.0} {} {} 4.75211 0.11413 0.09238 ++ {0.0} {} {} 131.13692 0.20157 0.14508 ++ {0.0} {} 0.457444399595 0.0407 0 {} 0 0 0 45 {} 7.05175 0.02630 0.03758 ++ {0.0} {} {} 4.76050 0.11214 0.08519 ++ {0.0} {} {} 131.12329 0.19804 0.13579 ++ {0.0} {} 0.419178366661 0.0397 0 {} 0 0 0 46 {} 7.01756 0.02630 0.03758 ++ {0.0} {} {} 4.76590 0.10553 0.07244 ++ {0.0} {} {} 131.11113 0.18657 0.12375 ++ {0.0} {} 0.450188100338 0.0390 0 {} 0 0 0 47 {} 6.97224 0.04735 0.06764 ++ {0.0} {} {} 4.75790 0.11893 0.10645 ++ {0.0} {} {} 131.14703 0.21921 0.18619 ++ {0.0} {} 0.938474237919 0.0453 0 {} 0 0 0 48 {} 6.88420 0.06839 0.09770 ++ {0.0} {} {} 4.76035 0.11619 0.10679 ++ {0.0} {} {} 131.14877 0.20457 0.18276 ++ {0.0} {} 1.23745083809 0.0471 0 {} 0 0 0 49 {} 6.83168 0.01578 0.02255 ++ {0.0} {} {} 4.75825 0.12431 0.10727 ++ {0.0} {} {} 131.13181 0.22603 0.18248 ++ {0.0} {} 0.318131178617 0.0437 0 {} 0 0 0 50 {} 6.81562 0.01578 0.02255 ++ {0.0} {} {} 4.75307 0.11629 0.10458 ++ {0.0} {} {} 131.12056 0.21688 0.18494 ++ {0.0} {} 0.3262578547 0.0455 0 {} 0 0 0 51 {} 6.76547 0.03683 0.05261 ++ {0.0} {} {} 4.75351 0.11763 0.11585 ++ {0.0} {} {} 131.12338 0.22115 0.21633 ++ {0.0} {} 0.734605252743 0.0510 0 {} 0 0 0 52 {} 6.73476 0.02391 0.03416 ++ {0.0} {} {} 4.76106 0.10759 0.08285 ++ {0.0} {} {} 131.12381 0.19116 0.13877 ++ {0.0} {} 0.471338272095 0.0409 0 {} 0 0 0 53 {} 6.70737 0.03683 0.05261 ++ {0.0} {} {} 4.76013 0.10428 0.09760 ++ {0.0} {} {} 131.13162 0.22798 0.20921 ++ {0.0} {} 0.690423429012 0.0482 0 {} 0 0 0 54 {} 6.64010 0.02630 0.03758 ++ {0.0} {} {} 4.75560 0.10971 0.09787 ++ {0.0} {} {} 131.11307 0.19979 0.16821 ++ {0.0} {} 0.483689248562 0.0450 0 {} 0 0 0 55 {} 6.62002 0.01578 0.02255 ++ {0.0} {} {} 4.75568 0.11577 0.08859 ++ {0.0} {} {} 131.12358 0.18377 0.12221 ++ {0.0} {} 0.27608281374 0.0391 0 {} 0 0 0 56 {} 6.58139 0.04735 0.06764 ++ {0.0} {} {} 4.75477 0.10687 0.09364 ++ {0.0} {} {} 131.12579 0.20553 0.16844 ++ {0.0} {} 0.779386341572 0.0442 0 {} 0 0 0 57 {} 6.52555 0.02630 0.03758 ++ {0.0} {} {} 4.76730 0.10123 0.08026 ++ {0.0} {} {} 131.12802 0.20914 0.16238 ++ {0.0} {} 0.475698173046 0.0426 0 {} 0 0 0 58 {} 6.50204 0.01578 0.02255 ++ {0.0} {} {} 4.75106 0.10564 0.06945 ++ {0.0} {} {} 131.11168 0.17528 0.10496 ++ {0.0} {} 0.256849676371 0.0372 0 {} 0 0 0 59 {} 6.42696 0.04735 0.06764 ++ {0.0} {} {} 4.76261 0.11661 0.07053 ++ {0.0} {} {} 131.12778 0.18853 0.10832 ++ {0.0} {} 0.566706418991 0.0366 0 {} 0 0 0 60 {} 6.36397 0.02555 0.02927 ++ {0.0} {} {} 4.75816 0.11478 0.09724 ++ {0.0} {} {} 131.11311 0.21163 0.16444 ++ {0.0} {} 0.451248079538 0.0427 0 {} 0 0 0 61 {} 6.33919 0.02630 0.03758 ++ {0.0} {} {} 4.75290 0.12346 0.11630 ++ {0.0} {} {} 131.13269 0.27679 0.25443 ++ {0.0} {} 0.577928185463 0.0483 0 {} 0 0 0 62 {} 6.30559 0.02630 0.03758 ++ {0.0} {} {} 4.76420 0.09742 0.04864 ++ {0.0} {} {} 131.11423 0.19621 0.09354 ++ {0.0} {} 0.302599608898 0.0342 0 {} 0 0 0 63 {} 6.26168 0.02630 0.03758 ++ {0.0} {} {} 4.75004 0.10791 0.04340 ++ {0.0} {} {} 131.11737 0.19686 0.06961 ++ {0.0} {} 0.235178470612 0.0317 0 {} 0 0 0 64 {} 6.23302 0.02630 0.03758 ++ {0.0} {} {} 4.75283 0.12145 0.01972 ++ {0.0} {} {} 131.11624 0.17928 0.02414 ++ {0.0} {} 0.126387313008 0.0280 0 {} 0 0 0 65 {} 6.09340 0.01993 0.00133 ++ {0.0} {} {} 4.75653 0.10935 0.00256 ++ {0.0} {} {} 131.11299 0.22596 0.00431 ++ {0.0} {} 0.0263315867633 0.0263 0 {} 0 0 0 66 {} 6.48741 0.03683 0.05261 ++ {0.0} {} {} 4.85476 0.12628 0.02009 ++ {0.0} {} {} 130.82539 0.39328 0.05542 ++ {0.0} {} 0.327053308487 0.0281 0 {} 0 0 0 67 {} 8.23986 0.05420 0.02157 ++ {0.0} {} {} 4.82646 0.08141 0.01552 ++ {0.0} {} {} 130.87756 0.21535 0.04106 ++ {0.0} {} 0.106045208871 0.0288 0 {} 0 0 0 68 {} 8.14534 0.11644 0.11634 ++ {0.0} {} {} 4.83513 0.09648 0.09642 ++ {0.0} {} {} 130.80928 0.33520 0.33471 ++ {0.0} {} 1.50612556934 0.0521 0 {} 0 0 0 69 {} 7.00695 0.04098 0.02087 ++ {0.0} {} {} 4.83593 0.08377 0.00760 ++ {0.0} {} {} 130.89719 0.22007 0.01997 ++ {0.0} {} 0.10448140651 0.0273 0 {} 0 0 0 70 {} 6.83380 0.01335 0.01625 ++ {0.0} {} {} 4.83684 0.07963 0.01022 ++ {0.0} {} {} 130.89268 0.20660 0.02652 ++ {0.0} {} 0.0795980244875 0.0279 0 {} 0 0 0 71 {} 6.80498 0.02355 0.00435 ++ {0.0} {} {} 4.83405 0.08317 0.00752 ++ {0.0} {} {} 130.87796 0.22401 0.01990 ++ {0.0} {} 0.0272927843034 0.0273 0 {} 0 0 0 72 {} 6.68286 0.03683 0.05261 ++ {0.0} {} {} 4.83770 0.06529 0.00773 ++ {0.0} {} {} 130.85062 0.20949 0.02481 ++ {0.0} {} 0.159552514553 0.0277 0 {} 0 0 0 73 {} 6.63211 0.04735 0.06764 ++ {0.0} {} {} 4.83960 0.07591 0.03864 ++ {0.0} {} {} 130.85629 0.24630 0.12537 ++ {0.0} {} 0.354435920715 0.0350 0 {} 0 0 0 74 {} 6.59034 0.03683 0.05261 ++ {0.0} {} {} 4.83638 0.08695 0.03862 ++ {0.0} {} {} 130.86375 0.24017 0.10481 ++ {0.0} {} 0.285447776318 0.0334 0 {} 0 0 0 75 {} 6.52822 0.02630 0.03758 ++ {0.0} {} {} 4.83969 0.07739 0.03513 ++ {0.0} {} {} 130.89043 0.23587 0.10707 ++ {0.0} {} 0.204075559974 0.0337 0 {} 0 0 0 76 {} 6.48354 0.03683 0.05261 ++ {0.0} {} {} 4.84719 0.06358 0.01633 ++ {0.0} {} {} 130.88068 0.21611 0.05549 ++ {0.0} {} 0.256272315979 0.0299 0 {} 0 0 0 77 {} 6.37136 0.05787 0.08267 ++ {0.0} {} {} 4.83544 0.08864 0.02385 ++ {0.0} {} {} 130.86067 0.21460 0.05524 ++ {0.0} {} 0.276168882847 0.0299 0 {} 0 0 0 78 {} 6.31404 0.05498 0.08605 ++ {0.0} {} {} 4.83393 0.09396 0.06484 ++ {0.0} {} {} 130.86232 0.26878 0.16731 ++ {0.0} {} 0.66733199358 0.0379 0 {} 0 0 0 79 {} 6.27834 0.01578 0.02255 ++ {0.0} {} {} 4.83187 0.08422 0.01611 ++ {0.0} {} {} 130.85185 0.22713 0.04046 ++ {0.0} {} 0.0821759328246 0.0286 0 {} 0 0 0 80 {} 6.23384 0.01300 0.00640 ++ {0.0} {} {} 4.83527 0.09145 0.02756 ++ {0.0} {} {} 130.83694 0.24529 0.06718 ++ {0.0} {} 0.0602051392198 0.0302 0 {} 0 0 0 81 {} 6.20954 0.02630 0.03758 ++ {0.0} {} {} 4.82411 0.08398 0.04410 ++ {0.0} {} {} 130.82779 0.29606 0.15546 ++ {0.0} {} 0.222488492727 0.0354 0 {} 0 0 0 82 {} 6.13758 0.02630 0.03758 ++ {0.0} {} {} 4.83617 0.09710 0.01855 ++ {0.0} {} {} 130.84970 0.26289 0.04213 ++ {0.0} {} 0.121518477798 0.0284 0 {} 0 0 0 83 {} 6.06937 0.02630 0.03758 ++ {0.0} {} {} 4.84593 0.07812 0.01095 ++ {0.0} {} {} 130.80965 0.36177 0.05072 ++ {0.0} {} 0.122349843383 0.0280 0 {} 0 0 0 84 {} 6.00040 0.00312 0.00230 ++ {0.0} {} {} 4.82593 0.10647 0.03846 ++ {0.0} {} {} 130.80783 0.38035 0.12729 ++ {0.0} {} 0.0572394281626 0.0313 0 {} 0 0 0 85 {} 7.98051 0.03391 0.02654 ++ {0.0} {} {} 4.66697 0.06130 0.04118 ++ {0.0} {} {} 130.80710 0.38640 0.25960 ++ {0.0} {} 0.260048896074 0.0393 0 {} 0 0 0 86 {} 7.86947 0.02483 0.00657 ++ {0.0} {} {} 4.63915 0.05107 0.04885 ++ {0.0} {} {} 130.79195 0.40317 0.08372 ++ {0.0} {} 0.0531443729997 0.0291 0 {} 0 0 0 87 {} 7.83513 0.04304 0.06149 ++ {0.0} {} {} 4.63571 0.12214 0.09241 ++ {0.0} {} {} 130.75325 0.43527 0.19074 ++ {0.0} {} 0.618615984917 0.0334 0 {} 0 0 0 88 {} 7.79193 0.02630 0.03758 ++ {0.0} {} {} 4.65250 0.14901 0.04994 ++ {0.0} {} {} 130.76991 0.40833 0.11282 ++ {0.0} {} 0.24497282505 0.0303 0 {} 0 0 0 89 {} 7.75760 0.02630 0.03758 ++ {0.0} {} {} 4.63085 0.10836 0.00593 ++ {0.0} {} {} 130.73186 0.39289 0.01436 ++ {0.0} {} 0.118098467588 0.0266 0 {} 0 0 0 90 {} 7.72182 0.03683 0.05261 ++ {0.0} {} {} 4.63711 0.10304 0.00732 ++ {0.0} {} {} 130.74754 0.44704 0.02407 ++ {0.0} {} 0.15668861568 0.0268 0 {} 0 0 0 91 {} 10.97370 0.03683 0.05261 ++ {0.0} {} {} 4.76176 0.12174 0.13519 ++ {0.0} {} {} 130.40030 0.81051 0.92078 ++ {0.0} {} 1.86327219009 0.0608 0 {} 0 0 0 92 {} 10.93828 0.02630 0.03758 ++ {0.0} {} {} 4.75700 0.12051 0.12658 ++ {0.0} {} {} 130.39159 0.76209 0.82129 ++ {0.0} {} 1.05960071087 0.0562 0 {} 0 0 0 93 {} 10.87943 0.03683 0.05261 ++ {0.0} {} {} 4.75710 0.11605 0.11788 ++ {0.0} {} {} 130.39108 0.76454 0.78568 ++ {0.0} {} 1.2848534584 0.0534 0 {} 0 0 0 94 {} 10.84262 0.03683 0.05261 ++ {0.0} {} {} 4.75757 0.11552 0.11231 ++ {0.0} {} {} 130.40787 0.79082 0.76039 ++ {0.0} {} 1.21185922623 0.0501 0 {} 0 0 0 95 {} 10.78548 0.02630 0.03758 ++ {0.0} {} {} 4.75515 0.11729 0.10578 ++ {0.0} {} {} 130.38580 0.80672 0.68083 ++ {0.0} {} 0.880193829536 0.0457 0 {} 0 0 0 96 {} 10.76403 0.01578 0.02255 ++ {0.0} {} {} 4.76271 0.11569 0.10132 ++ {0.0} {} {} 130.33443 0.58707 0.49451 ++ {0.0} {} 0.356514573097 0.0451 0 {} 0 0 0 97 {} 10.68493 0.02630 0.03758 ++ {0.0} {} {} 4.76124 0.10221 0.04839 ++ {0.0} {} {} 130.33961 0.78904 0.34541 ++ {0.0} {} 0.393183410168 0.0334 0 {} 0 0 0 98 {} 10.64259 0.03683 0.05261 ++ {0.0} {} {} 4.75255 0.11892 0.08349 ++ {0.0} {} {} 130.37679 0.80682 0.46347 ++ {0.0} {} 1.02533888817 0.0366 0 {} 0 0 0 99 {} 10.58196 0.02630 0.03758 ++ {0.0} {} {} 4.76665 0.11755 0.02744 ++ {0.0} {} {} 130.39877 0.77157 0.16648 ++ {0.0} {} 0.229100003839 0.0293 0 {} 0 0 0 100 {} 8.09752 0.09022 0.08381 ++ {0.0} {} {} 4.66907 0.08333 0.07432 ++ {0.0} {} {} 129.61111 1.02175 0.98092 ++ {0.0} {} 2.38516116142 0.0471 0 {} 0 0 0 101 {} 7.91765 0.10898 0.11902 ++ {0.0} {} {} 4.79255 0.15436 0.18047 ++ {0.0} {} {} 129.25046 1.26670 1.50168 ++ {0.0} {} 8.91041564941 0.0691 0 {} 0 0 0 102 {} 8.12300 0.07496 0.06248 ++ {0.0} {} {} 4.68633 0.10199 0.08520 ++ {0.0} {} {} 129.34570 1.18113 1.05071 ++ {0.0} {} 2.70638751984 0.0449 0 {} 0 0 0 103 {} 6.66961 0.01578 0.02255 ++ {0.0} {} {} 4.68163 0.10567 0.01266 ++ {0.0} {} {} 129.33064 1.00410 0.10653 ++ {0.0} {} 0.0722402855754 0.0275 0 {} 0 0 0 104 {} 6.59862 0.02831 0.00535 ++ {0.0} {} {} 4.68298 0.09883 0.01498 ++ {0.0} {} {} 129.32605 1.23832 0.25950 ++ {0.0} {} 0.0280787497759 0.0281 0 {} 0 0 0 105 {} 7.75238 0.02677 0.00663 ++ {0.0} {} {} 4.79093 0.13985 0.05515 ++ {0.0} {} {} 128.95174 1.04279 0.35741 ++ {0.0} {} 0.254855006933 0.0302 0 {} 0 0 0 106 {} 6.85346 0.08070 0.00484 ++ {0.0} {} {} 4.72367 0.11516 0.01529 ++ {0.0} {} {} 128.78255 0.70316 0.08676 ++ {0.0} {} 0.0534640066326 0.0278 0 {} 0 0 0 107 {} 6.70142 0.03821 0.00270 ++ {0.0} {} {} 4.71404 0.10619 0.00708 ++ {0.0} {} {} 128.89357 1.03479 0.07363 ++ {0.0} {} 0.0268238354474 0.0268 0 {} 0 0 0 108 {} 8.64537 0.05787 0.08267 ++ {0.0} {} {} 4.75247 0.11602 0.08964 ++ {0.0} {} {} 128.58110 0.98857 0.66707 ++ {0.0} {} 1.78188431263 0.0393 0 {} 0 0 0 109 {} 8.60185 0.03683 0.05261 ++ {0.0} {} {} 4.74726 0.10267 0.03080 ++ {0.0} {} {} 128.55641 1.01093 0.34321 ++ {0.0} {} 0.632333099842 0.0304 0 {} 0 0 0 110 {} 8.54277 0.04735 0.06764 ++ {0.0} {} {} 4.75421 0.11153 0.04874 ++ {0.0} {} {} 128.67805 1.16286 0.41357 ++ {0.0} {} 1.06156218052 0.0316 0 {} 0 0 0 111 {} 8.50624 0.02391 0.03416 ++ {0.0} {} {} 4.75029 0.11688 0.01010 ++ {0.0} {} {} 128.67001 0.80025 0.06068 ++ {0.0} {} 0.121991455555 0.0271 0 {} 0 0 0 112 {} 8.05471 0.03039 0.05901 ++ {0.0} {} {} 4.35931 0.11535 0.19706 ++ {0.0} {} {} 127.33362 0.58087 1.32406 ++ {0.0} {} 4.60252571106 0.3435 0 {} 0 0 0 113 {} 8.05744 0.02324 0.01468 ++ {0.0} {} {} 3.77248 0.04635 0.02488 ++ {0.0} {} {} 127.31255 0.55073 0.29565 ++ {0.0} {} 0.146158322692 0.0356 0 {} 0 0 0 114 {} 8.05608 0.02971 0.03924 ++ {0.0} {} {} 3.58881 0.03594 0.05160 ++ {0.0} {} {} 127.35043 0.60675 0.90617 ++ {0.0} {} 0.586776018143 0.0924 0 {} 0 0 0 115 {} 8.05521 0.02820 0.03746 ++ {0.0} {} {} 3.41768 0.03311 0.04878 ++ {0.0} {} {} 127.35149 0.58094 0.88573 ++ {0.0} {} 0.460234165192 0.0990 0 {} 0 0 0 116 {} 8.05487 0.03056 0.06616 ++ {0.0} {} {} 3.16910 0.12959 0.24695 ++ {0.0} {} {} 127.34519 0.58238 1.38389 ++ {0.0} {} 11.1515331268 0.6996 0 {} 0 0 0 117 {} 8.05282 0.02108 0.01462 ++ {0.0} {} {} 2.88954 0.07145 0.03995 ++ {0.0} {} {} 127.36322 0.60856 0.34032 ++ {0.0} {} 0.186899155378 0.0362 0 {} 0 0 0 118 {} 8.05339 0.02708 0.01805 ++ {0.0} {} {} 2.67781 0.05520 0.03061 ++ {0.0} {} {} 127.34483 0.66589 0.36923 ++ {0.0} {} 0.16030614078 0.0361 0 {} 0 0 0 119 {} 8.05584 0.03195 0.05127 ++ {0.0} {} {} 1.81677 0.14677 0.20967 ++ {0.0} {} {} 127.32961 0.57753 1.16991 ++ {0.0} {} 3.76233649254 0.1909 0 {} 0 0 0 120 {} 8.05466 0.02946 0.05211 ++ {0.0} {} {} 1.61052 0.11022 0.34994 ++ {0.0} {} {} 127.33760 0.57195 1.28481 ++ {0.0} {} 3.46892166138 0.2969 0 {} 0 0 0 121 {} 8.02774 0.03632 0.05339 ++ {0.0} {} {} 2.25560 0.14640 0.21386 ++ {0.0} {} {} 126.98262 0.66721 1.19027 ++ {0.0} {} 3.3184158802 0.1297 0 {} 0 0 0 122 {} 8.35416 0.03332 0.03060 ++ {0.0} {} {} 4.07119 0.09779 0.08892 ++ {0.0} {} {} 125.79269 0.54884 0.49834 ++ {0.0} {} 0.515384614468 0.0478 0 {} 0 0 0 123 {} 8.35584 0.02978 0.02808 ++ {0.0} {} {} 2.26306 0.15353 0.14587 ++ {0.0} {} {} 125.78230 0.51183 0.47253 ++ {0.0} {} 0.675929963589 0.0484 0 {} 0 0 0 124 {} 8.35143 0.02716 0.02277 ++ {0.0} {} {} 1.79972 0.13864 0.11687 ++ {0.0} {} {} 125.79049 0.55338 0.45482 ++ {0.0} {} 0.517331540585 0.0443 0 {} 0 0 0 125 {} 8.23691 0.02519 0.03226 ++ {0.0} {} {} 3.56272 0.12332 0.15310 ++ {0.0} {} {} 125.17535 0.67747 0.89183 ++ {0.0} {} 1.06100296974 0.0738 0 {} 0 0 0 126 {} 8.23402 0.02487 0.02859 ++ {0.0} {} {} 2.93335 0.13714 0.15707 ++ {0.0} {} {} 125.14779 0.65014 0.76821 ++ {0.0} {} 1.02904343605 0.0633 0 {} 0 0 0 127 {} 8.36274 0.03018 0.02310 ++ {0.0} {} {} 3.15705 0.13176 0.10852 ++ {0.0} {} {} 124.36414 0.66351 0.49502 ++ {0.0} {} 0.663530230522 0.0416 0 {} 0 0 0 128 {} 8.31693 0.02518 0.02291 ++ {0.0} {} {} 1.16952 0.12867 0.11900 ++ {0.0} {} {} 124.42615 0.70679 0.63963 ++ {0.0} {} 0.830246686935 0.0476 0 {} 0 0 0 129 {} 8.23282 0.02873 0.02907 ++ {0.0} {} {} 3.55581 0.03561 0.01382 ++ {0.0} {} {} 123.57104 0.54855 0.21286 ++ {0.0} {} 0.138536885381 0.0324 0 {} 0 0 0 130 {} 8.21977 0.02296 0.01810 ++ {0.0} {} {} 3.37841 0.03962 0.02739 ++ {0.0} {} {} 123.62794 0.72537 0.50136 ++ {0.0} {} 0.232530757785 0.0399 0 {} 0 0 0 131 {} 8.22389 0.04667 0.10512 ++ {0.0} {} {} 3.12635 0.13650 0.22608 ++ {0.0} {} {} 123.57985 0.56798 1.23024 ++ {0.0} {} 5.67426919937 0.2373 0 {} 0 0 0 132 {} 8.51334 0.02420 0.02024 ++ {0.0} {} {} 2.26907 0.12044 0.10050 ++ {0.0} {} {} 123.69714 0.63204 0.51094 ++ {0.0} {} 0.557648897171 0.0438 0 {} 0 0 0 133 {} 8.17097 0.03717 0.06190 ++ {0.0} {} {} 4.24474 0.12472 0.19150 ++ {0.0} {} {} 122.89106 0.69078 1.25553 ++ {0.0} {} 4.56355571747 0.1963 0 {} 0 0 0 134 {} 7.73843 0.03644 0.04310 ++ {0.0} {} {} 4.00127 0.13152 0.15751 ++ {0.0} {} {} 122.93877 0.66713 0.86311 ++ {0.0} {} 1.75491118431 0.0717 0 {} 0 0 0 135 {} 8.03083 0.02826 0.00462 ++ {0.0} {} {} 2.96460 0.15822 0.01940 ++ {0.0} {} {} 122.76218 0.51318 0.04588 ++ {0.0} {} 0.0544312186539 0.0273 0 {} 0 0 0 136 {} 7.73990 0.03383 0.05154 ++ {0.0} {} {} 2.29825 0.15065 0.21599 ++ {0.0} {} {} 122.94032 0.61085 1.09115 ++ {0.0} {} 2.60822200775 0.1301 0 {} 0 0 0 137 {} 8.17233 0.03542 0.07496 ++ {0.0} {} {} 2.25110 0.16146 0.29292 ++ {0.0} {} {} 122.89511 0.69335 1.38151 ++ {0.0} {} 9.59410667419 0.3556 0 {} 0 0 0 138 {} 8.17238 0.02262 0.01659 ++ {0.0} {} {} 1.96677 0.11219 0.07016 ++ {0.0} {} {} 122.84963 0.63369 0.38402 ++ {0.0} {} 0.316509127617 0.0374 0 {} 0 0 0 139 {} 8.37233 0.02420 0.02414 ++ {0.0} {} {} 4.32974 0.12547 0.12524 ++ {0.0} {} {} 122.49911 0.69602 0.69413 ++ {0.0} {} 0.850669503212 0.0520 0 {} 0 0 0 140 {} 8.38400 0.03675 0.03643 ++ {0.0} {} {} 2.98868 0.12967 0.12841 ++ {0.0} {} {} 122.47043 0.59389 0.58659 ++ {0.0} {} 0.78256303072 0.0515 0 {} 0 0 0 141 {} 8.37309 0.02767 0.04479 ++ {0.0} {} {} 2.35135 0.12942 0.20772 ++ {0.0} {} {} 122.55032 0.79008 1.37131 ++ {0.0} {} 2.83597970009 0.1275 0 {} 0 0 0 142 {} 8.05985 0.04015 0.06325 ++ {0.0} {} {} 4.22698 0.12376 0.21802 ++ {0.0} {} {} 122.13155 0.79476 1.38818 ++ {0.0} {} 5.67598581314 0.1908 0 {} 0 0 0 143 {} 8.05995 0.04280 0.08559 ++ {0.0} {} {} 2.26656 0.14703 0.27884 ++ {0.0} {} {} 122.13430 0.79471 1.59607 ++ {0.0} {} 13.0506792068 0.3810 0 {} 0 0 0 144 {} 8.05812 0.03663 0.03360 ++ {0.0} {} {} 1.99032 0.11297 0.09819 ++ {0.0} {} {} 122.12384 0.67402 0.56847 ++ {0.0} {} 0.853636264801 0.0451 0 {} 0 0 0 145 {} 8.55429 0.03823 0.03686 ++ {0.0} {} {} 3.30089 0.11033 0.10588 ++ {0.0} {} {} 121.88859 0.58315 0.55185 ++ {0.0} {} 0.799805223942 0.0495 0 {} 0 0 0 146 {} 8.55713 0.03377 0.03014 ++ {0.0} {} {} 3.06003 0.12662 0.11434 ++ {0.0} {} {} 121.93603 0.55076 0.48799 ++ {0.0} {} 0.693601071835 0.0468 0 {} 0 0 0 147 {} 7.01349 0.03310 0.02850 ++ {0.0} {} {} 0.71033 0.14202 0.12402 ++ {0.0} {} {} 121.66683 0.55349 0.46884 ++ {0.0} {} 0.640305101871 0.0452 0 {} 0 0 0 148 {} 8.66482 0.02986 0.01839 ++ {0.0} {} {} 4.31349 0.11034 0.05672 ++ {0.0} {} {} 121.39114 0.77416 0.38155 ++ {0.0} {} 0.352836668491 0.0346 0 {} 0 0 0 149 {} 7.01112 0.02489 0.00347 ++ {0.0} {} {} 4.25313 0.13780 0.02189 ++ {0.0} {} {} 121.58498 0.64116 0.08128 ++ {0.0} {} 0.105090260506 0.0278 0 {} 0 0 0 150 {} 7.97629 0.02567 0.02938 ++ {0.0} {} {} 4.14784 0.12017 0.14081 ++ {0.0} {} {} 121.30659 0.51070 0.60514 ++ {0.0} {} 0.691580832005 0.0640 0 {} 0 0 0 151 {} 8.63634 0.02885 0.01393 ++ {0.0} {} {} 3.83145 0.12815 0.04766 ++ {0.0} {} {} 121.29533 0.49697 0.15563 ++ {0.0} {} 0.162928402424 0.0309 0 {} 0 0 0 152 {} 8.66673 0.03332 0.03547 ++ {0.0} {} {} 3.17442 0.11651 0.12437 ++ {0.0} {} {} 121.41676 0.72073 0.77671 ++ {0.0} {} 1.16352105141 0.0567 0 {} 0 0 0 153 {} 8.29087 0.02705 0.01518 ++ {0.0} {} {} 3.15775 0.06703 0.04261 ++ {0.0} {} {} 121.45776 0.69334 0.44076 ++ {0.0} {} 0.255200564861 0.0382 0 {} 0 0 0 154 {} 8.28858 0.03755 0.04227 ++ {0.0} {} {} 3.00100 0.06963 0.08503 ++ {0.0} {} {} 121.40158 0.80016 0.97044 ++ {0.0} {} 0.994678080082 0.0670 0 {} 0 0 0 155 {} 8.29479 0.03481 0.04122 ++ {0.0} {} {} 2.84112 0.07403 0.08864 ++ {0.0} {} {} 121.38405 0.81882 0.99118 ++ {0.0} {} 0.84371560812 0.0672 0 {} 0 0 0 156 {} 8.63470 0.02828 0.02360 ++ {0.0} {} {} 2.52269 0.13031 0.10405 ++ {0.0} {} {} 121.27679 0.53164 0.38611 ++ {0.0} {} 0.396807134151 0.0410 0 {} 0 0 0 157 {} 8.24689 0.03430 0.05261 ++ {0.0} {} {} 2.43895 0.15436 0.24244 ++ {0.0} {} {} 121.26030 0.50203 0.93541 ++ {0.0} {} 3.03454327583 0.1734 0 {} 0 0 0 158 {} 8.28986 0.04142 0.09770 ++ {0.0} {} {} 2.37389 0.14600 0.24701 ++ {0.0} {} {} 121.30721 0.53890 1.27267 ++ {0.0} {} 6.40226078033 0.3500 0 {} 0 0 0 159 {} 7.97683 0.02554 0.02963 ++ {0.0} {} {} 2.37536 0.22961 0.24940 ++ {0.0} {} {} 121.32150 0.58865 0.69075 ++ {0.0} {} 1.49912750721 0.0631 0 {} 0 0 0 160 {} 8.63595 0.03018 0.02760 ++ {0.0} {} {} 2.09563 0.14484 0.13488 ++ {0.0} {} {} 121.28736 0.53063 0.47961 ++ {0.0} {} 0.590174555779 0.0476 0 {} 0 0 0 161 {} 8.30856 0.04951 0.03776 ++ {0.0} {} {} 4.54847 0.08971 0.06932 ++ {0.0} {} {} 120.95343 0.60386 0.46461 ++ {0.0} {} 0.673521220684 0.0424 0 {} 0 0 0 162 {} 8.49288 0.02476 0.02810 ++ {0.0} {} {} 4.31766 0.11826 0.13369 ++ {0.0} {} {} 121.02412 0.73412 0.88438 ++ {0.0} {} 1.02724480629 0.0629 0 {} 0 0 0 163 {} 8.35480 0.03683 0.05261 ++ {0.0} {} {} 4.20431 0.13137 0.20644 ++ {0.0} {} {} 121.09554 0.75725 1.38062 ++ {0.0} {} 4.47675323486 0.1529 0 {} 0 0 0 164 {} 8.30979 0.05787 0.08267 ++ {0.0} {} {} 4.20763 0.13423 0.22267 ++ {0.0} {} {} 120.94872 0.79343 1.59199 ++ {0.0} {} 9.7110042572 0.1926 0 {} 0 0 0 165 {} 8.15347 0.02981 0.03967 ++ {0.0} {} {} 4.16927 0.07769 0.20217 ++ {0.0} {} {} 120.95342 0.63581 0.81817 ++ {0.0} {} 1.01441073418 0.0731 0 {} 0 0 0 166 {} 8.33021 0.02773 0.02473 ++ {0.0} {} {} 3.96871 0.12179 0.06635 ++ {0.0} {} {} 120.96494 0.57464 0.27131 ++ {0.0} {} 0.311101913452 0.0341 0 {} 0 0 0 167 {} 8.24946 0.04286 0.07651 ++ {0.0} {} {} 3.98474 0.14830 0.20901 ++ {0.0} {} {} 120.99723 0.96146 1.32926 ++ {0.0} {} 4.64938926697 0.1077 0 {} 0 0 0 168 {} 7.98688 0.02767 0.02653 ++ {0.0} {} {} 3.23673 0.11688 0.11269 ++ {0.0} {} {} 121.03654 0.68121 0.64522 ++ {0.0} {} 0.674217164516 0.0495 0 {} 0 0 0 169 {} 8.49595 0.02923 0.05995 ++ {0.0} {} {} 3.18873 0.14048 0.21141 ++ {0.0} {} {} 121.04214 0.69640 1.19606 ++ {0.0} {} 2.99444723129 0.1542 0 {} 0 0 0 170 {} 8.14528 0.02476 0.01183 ++ {0.0} {} {} 3.05893 0.05726 0.02549 ++ {0.0} {} {} 120.90861 0.53258 0.23711 ++ {0.0} {} 0.119899213314 0.0335 0 {} 0 0 0 171 {} 7.97146 0.04927 0.05262 ++ {0.0} {} {} 2.97844 0.10372 0.11314 ++ {0.0} {} {} 121.11944 0.63566 0.70666 ++ {0.0} {} 1.28923153877 0.0587 0 {} 0 0 0 172 {} 8.14968 0.03566 0.03244 ++ {0.0} {} {} 2.90532 0.06722 0.05832 ++ {0.0} {} {} 121.03910 0.68951 0.59822 ++ {0.0} {} 0.483110666275 0.0461 0 {} 0 0 0 173 {} 8.29532 0.04145 0.05310 ++ {0.0} {} {} 2.64522 0.11785 0.14577 ++ {0.0} {} {} 121.04378 0.82718 1.08437 ++ {0.0} {} 2.46896314621 0.0827 0 {} 0 0 0 174 {} 8.15683 0.04036 0.09064 ++ {0.0} {} {} 2.44192 0.13848 0.22648 ++ {0.0} {} {} 120.94731 0.56118 1.18950 ++ {0.0} {} 4.17234754562 0.1994 0 {} 0 0 0 175 {} 8.35698 0.04735 0.06764 ++ {0.0} {} {} 2.25439 0.14931 0.25445 ++ {0.0} {} {} 121.07110 0.76309 1.60233 ++ {0.0} {} 12.0901470184 0.2827 0 {} 0 0 0 176 {} 8.21574 0.04152 0.05624 ++ {0.0} {} {} 2.23016 0.14548 0.18328 ++ {0.0} {} {} 120.89891 0.54612 0.70448 ++ {0.0} {} 1.50023818016 0.0735 0 {} 0 0 0 177 {} 8.15020 0.02824 0.02004 ++ {0.0} {} {} 2.16163 0.09483 0.05415 ++ {0.0} {} {} 120.98511 0.69926 0.38265 ++ {0.0} {} 0.272362977266 0.0359 0 {} 0 0 0 178 {} 8.33973 0.02630 0.03758 ++ {0.0} {} {} 1.96415 0.11902 0.13002 ++ {0.0} {} {} 121.01742 0.75505 0.84420 ++ {0.0} {} 1.21155714989 0.0590 0 {} 0 0 0 179 {} 8.31498 0.01872 0.04650 ++ {0.0} {} {} 1.98699 0.12494 0.13855 ++ {0.0} {} {} 120.86359 0.53842 0.62459 ++ {0.0} {} 0.492672890425 0.0621 0 {} 0 0 0 180 {} 8.49784 0.03317 0.03468 ++ {0.0} {} {} 1.84793 0.14715 0.15553 ++ {0.0} {} {} 121.04663 0.68042 0.72648 ++ {0.0} {} 1.32786858082 0.0559 0 {} 0 0 0 181 {} 8.49206 0.02516 0.02579 ++ {0.0} {} {} 1.63259 0.06728 0.15077 ++ {0.0} {} {} 121.05275 0.75168 0.77192 ++ {0.0} {} 0.559962153435 0.0536 0 {} 0 0 0 182 {} 8.14878 0.02934 0.03131 ++ {0.0} {} {} 1.62999 0.16740 0.17622 ++ {0.0} {} {} 121.06458 0.67355 0.72399 ++ {0.0} {} 1.2694991827 0.0564 0 {} 0 0 0 183 {} 8.21210 0.04633 0.06316 ++ {0.0} {} {} 4.28533 0.12856 0.17283 ++ {0.0} {} {} 120.62385 0.73158 1.09933 ++ {0.0} {} 2.95815849304 0.0959 0 {} 0 0 0 184 {} 8.76514 0.03143 0.04281 ++ {0.0} {} {} 4.10723 0.12209 0.16365 ++ {0.0} {} {} 120.64398 0.67397 0.96020 ++ {0.0} {} 1.63531053066 0.0845 0 {} 0 0 0 185 {} 8.12814 0.04885 0.09075 ++ {0.0} {} {} 3.96210 0.12328 0.21287 ++ {0.0} {} {} 120.65174 0.69236 1.32286 ++ {0.0} {} 7.545109272 0.2508 0 {} 0 0 0 186 {} 8.18363 0.03531 0.05044 ++ {0.0} {} {} 3.93139 0.14194 0.21658 ++ {0.0} {} {} 120.71291 0.62188 1.12919 ++ {0.0} {} 2.62663960457 0.1268 0 {} 0 0 0 187 {} 8.18584 0.02136 0.00126 ++ {0.0} {} {} 3.03868 0.04202 0.00229 ++ {0.0} {} {} 120.71880 0.64551 0.03521 ++ {0.0} {} 0.0268116164953 0.0268 0 {} 0 0 0 188 {} 8.18212 0.02586 0.01785 ++ {0.0} {} {} 2.85235 0.04894 0.03009 ++ {0.0} {} {} 120.70161 0.70219 0.43172 ++ {0.0} {} 0.187750548124 0.0377 0 {} 0 0 0 189 {} 8.19062 0.02918 0.00831 ++ {0.0} {} {} 2.67089 0.06127 0.01249 ++ {0.0} {} {} 120.70486 0.64037 0.13053 ++ {0.0} {} 0.144488736987 0.0290 0 {} 0 0 0 190 {} 8.18289 0.03147 0.05695 ++ {0.0} {} {} 2.40214 0.15475 0.24855 ++ {0.0} {} {} 120.75916 0.53972 1.19177 ++ {0.0} {} 3.60635638237 0.2180 0 {} 0 0 0 191 {} 8.76719 0.02964 0.06157 ++ {0.0} {} {} 2.24985 0.15514 0.24035 ++ {0.0} {} {} 120.64403 0.67540 1.24738 ++ {0.0} {} 4.13573551178 0.1953 0 {} 0 0 0 192 {} 8.18765 0.04662 0.04035 ++ {0.0} {} {} 2.09136 0.14048 0.12659 ++ {0.0} {} {} 120.72462 0.60417 0.51926 ++ {0.0} {} 0.874648749828 0.0457 0 {} 0 0 0 193 {} 8.76542 0.02803 0.00557 ++ {0.0} {} {} 2.02856 0.05280 0.02156 ++ {0.0} {} {} 120.63257 0.67255 0.10009 ++ {0.0} {} 0.0281770955771 0.0282 0 {} 0 0 0 194 {} 8.20489 0.04229 0.01276 ++ {0.0} {} {} 1.93478 0.08208 0.01173 ++ {0.0} {} {} 120.60060 0.74726 0.10678 ++ {0.0} {} 0.0799575001001 0.0281 0 {} 0 0 0 195 {} 8.21090 0.04708 0.06575 ++ {0.0} {} {} 1.61371 0.19157 0.27270 ++ {0.0} {} {} 120.57672 0.61254 1.14880 ++ {0.0} {} 4.80212306976 0.1295 0 {} 0 0 0 196 {} 8.20822 0.04913 0.06589 ++ {0.0} {} {} 0.88457 0.14707 0.21179 ++ {0.0} {} {} 120.57807 0.60388 1.06692 ++ {0.0} {} 3.47941088676 0.1195 0 {} 0 0 0 197 {} 8.27988 0.04624 0.06890 ++ {0.0} {} {} 4.20139 0.12353 0.19328 ++ {0.0} {} {} 119.75848 0.82616 1.58008 ++ {0.0} {} 5.42560148239 0.1524 0 {} 0 0 0 198 {} 8.07407 0.03218 0.02495 ++ {0.0} {} {} 4.14905 0.11472 0.08022 ++ {0.0} {} {} 119.87858 0.77745 0.54403 ++ {0.0} {} 0.80799549818 0.0401 0 {} 0 0 0 199 {} 8.07005 0.02436 0.01891 ++ {0.0} {} {} 2.98355 0.11060 0.08474 ++ {0.0} {} {} 119.87202 0.72600 0.53685 ++ {0.0} {} 0.515757083893 0.0414 0 {} 0 0 0 200 {} 8.27855 0.04609 0.07877 ++ {0.0} {} {} 2.30149 0.15799 0.27212 ++ {0.0} {} {} 119.75974 0.82130 1.74663 ++ {0.0} {} 11.6578903198 0.2602 0 {} 0 0 0 201 {} 8.27399 0.03288 0.03143 ++ {0.0} {} {} 2.02415 0.12235 0.11845 ++ {0.0} {} {} 119.73862 0.52986 0.50510 ++ {0.0} {} 0.560527265072 0.0498 0 {} 0 0 0 202 {} 8.07154 0.02856 0.03324 ++ {0.0} {} {} 1.93916 0.12828 0.14243 ++ {0.0} {} {} 119.87752 0.71597 0.83067 ++ {0.0} {} 1.19976592064 0.0620 0 {} 0 0 0 203 {} 8.07351 0.02835 0.01719 ++ {0.0} {} {} 1.65881 0.08380 0.10055 ++ {0.0} {} {} 119.85963 0.70018 0.27387 ++ {0.0} {} 0.253677874804 0.0324 0 {} 0 0 0 204 {} 8.07395 0.02345 0.01742 ++ {0.0} {} {} 1.47812 0.07794 0.13010 ++ {0.0} {} {} 119.86893 0.67187 0.44937 ++ {0.0} {} 0.368752151728 0.0392 0 {} 0 0 0 205 {} 7.21379 0.03923 0.05073 ++ {0.0} {} {} 4.28174 0.13006 0.16186 ++ {0.0} {} {} 119.50125 0.67695 0.94366 ++ {0.0} {} 1.88631117344 0.0791 0 {} 0 0 0 206 {} 8.38736 0.02785 0.03640 ++ {0.0} {} {} 4.19680 0.10833 0.14254 ++ {0.0} {} {} 119.65380 0.55386 0.77941 ++ {0.0} {} 0.929416358471 0.0880 0 {} 0 0 0 207 {} 7.99827 0.02786 0.03426 ++ {0.0} {} {} 4.04811 0.12478 0.14295 ++ {0.0} {} {} 119.54333 0.72838 0.89494 ++ {0.0} {} 1.23008346558 0.0666 0 {} 0 0 0 208 {} 7.97297 0.03198 0.00752 ++ {0.0} {} {} 3.88135 0.14760 0.03325 ++ {0.0} {} {} 119.43092 0.55992 0.08901 ++ {0.0} {} 0.105079367757 0.0283 0 {} 0 0 0 209 {} 8.38962 0.03394 0.00973 ++ {0.0} {} {} 2.96002 0.06283 0.01485 ++ {0.0} {} {} 119.65630 0.58047 0.13722 ++ {0.0} {} 0.152112931013 0.0296 0 {} 0 0 0 210 {} 7.99750 0.02313 0.02330 ++ {0.0} {} {} 2.54485 0.11433 0.11497 ++ {0.0} {} {} 119.49094 0.65199 0.65688 ++ {0.0} {} 0.674969255924 0.0526 0 {} 0 0 0 211 {} 8.38895 0.03217 0.06038 ++ {0.0} {} {} 2.32401 0.14630 0.23781 ++ {0.0} {} {} 119.65955 0.51640 1.05957 ++ {0.0} {} 3.0675034523 0.1998 0 {} 0 0 0 212 {} 7.99632 0.02451 0.02980 ++ {0.0} {} {} 2.26065 0.14201 0.16570 ++ {0.0} {} {} 119.50681 0.68941 0.85782 ++ {0.0} {} 1.33149588108 0.0684 0 {} 0 0 0 213 {} 7.21521 0.04061 0.05712 ++ {0.0} {} {} 2.23056 0.21654 0.31768 ++ {0.0} {} {} 119.47736 0.60159 0.87761 ++ {0.0} {} 3.12924838066 0.0895 0 {} 0 0 0 214 {} 7.97339 0.02576 0.02632 ++ {0.0} {} {} 1.83480 0.16645 0.17034 ++ {0.0} {} {} 119.42515 0.54536 0.56212 ++ {0.0} {} 0.678158223629 0.0538 0 {} 0 0 0 215 {} 7.97076 0.02190 0.00461 ++ {0.0} {} {} 1.54972 0.14156 0.04146 ++ {0.0} {} {} 119.42806 0.53520 0.11163 ++ {0.0} {} 0.1019776389 0.0291 0 {} 0 0 0 216 {} 8.30175 0.03377 0.01264 ++ {0.0} {} {} 3.86252 0.15223 0.06082 ++ {0.0} {} {} 119.10074 0.64727 0.17256 ++ {0.0} {} 0.228217929602 0.0301 0 {} 0 0 0 217 {} 8.30264 0.02697 0.04841 ++ {0.0} {} {} 1.56016 0.13474 0.20932 ++ {0.0} {} {} 119.12465 0.66370 1.21144 ++ {0.0} {} 3.11891293526 0.1653 0 {} 0 0 0 218 {} 8.10416 0.02163 0.00602 ++ {0.0} {} {} 4.06769 0.14165 0.04182 ++ {0.0} {} {} 118.81420 0.62858 0.16250 ++ {0.0} {} 0.114141337574 0.0300 0 {} 0 0 0 219 {} 8.10873 0.02634 0.01944 ++ {0.0} {} {} 2.96971 0.12043 0.08806 ++ {0.0} {} {} 118.75386 0.73884 0.49058 ++ {0.0} {} 0.52439892292 0.0390 0 {} 0 0 0 220 {} 8.10473 0.03336 0.03169 ++ {0.0} {} {} 1.89657 0.12354 0.11854 ++ {0.0} {} {} 118.77586 0.67346 0.63543 ++ {0.0} {} 0.913483381271 0.0494 0 {} 0 0 0 221 {} 8.10805 0.02742 0.00115 ++ {0.0} {} {} 1.67243 0.13749 0.00699 ++ {0.0} {} {} 118.80817 0.60046 0.02320 ++ {0.0} {} 0.0265940856189 0.0266 0 {} 0 0 0 222 {} 7.86580 0.02164 0.01419 ++ {0.0} {} {} 0.93762 0.15916 0.11207 ++ {0.0} {} {} 118.64069 0.51381 0.31559 ++ {0.0} {} 0.336112380028 0.0376 0 {} 0 0 0 223 {} 7.78036 0.02197 0.01343 ++ {0.0} {} {} 4.55656 0.11150 0.06431 ++ {0.0} {} {} 118.41158 0.74259 0.36104 ++ {0.0} {} 0.286119639874 0.0345 0 {} 0 0 0 224 {} 7.77837 0.03352 0.02614 ++ {0.0} {} {} 3.59452 0.16305 0.12677 ++ {0.0} {} {} 118.41175 0.73028 0.54199 ++ {0.0} {} 0.897606015205 0.0414 0 {} 0 0 0 225 {} 8.35598 0.02550 0.02457 ++ {0.0} {} {} 3.50824 0.11916 0.11495 ++ {0.0} {} {} 118.44048 0.65212 0.61889 ++ {0.0} {} 0.670763015747 0.0496 0 {} 0 0 0 226 {} 8.36018 0.03120 0.02583 ++ {0.0} {} {} 3.24531 0.11427 0.09567 ++ {0.0} {} {} 118.47730 0.55751 0.44932 ++ {0.0} {} 0.493149667978 0.0437 0 {} 0 0 0 227 {} 7.77478 0.02858 0.02420 ++ {0.0} {} {} 3.05293 0.11879 0.09757 ++ {0.0} {} {} 118.40732 0.66224 0.53168 ++ {0.0} {} 0.622154057026 0.0436 0 {} 0 0 0 228 {} 8.08769 0.02710 0.00615 ++ {0.0} {} {} 1.40318 0.14314 0.02973 ++ {0.0} {} {} 117.68984 0.65495 0.10798 ++ {0.0} {} 0.102723307908 0.0284 0 {} 0 0 0 229 {} 8.48850 0.03149 0.03835 ++ {0.0} {} {} 4.75398 0.11489 0.13112 ++ {0.0} {} {} 117.42959 0.54392 0.65574 ++ {0.0} {} 0.75001758337 0.0657 0 {} 0 0 0 230 {} 8.48975 0.02678 0.02714 ++ {0.0} {} {} 3.20167 0.13508 0.13688 ++ {0.0} {} {} 117.41453 0.51417 0.52203 ++ {0.0} {} 0.613758385181 0.0530 0 {} 0 0 0 231 {} 8.48917 0.02652 0.02817 ++ {0.0} {} {} 2.78484 0.13114 0.13916 ++ {0.0} {} {} 117.44336 0.52792 0.56669 ++ {0.0} {} 0.688449978828 0.0563 0 {} 0 0 0 232 {} 8.82151 0.03423 0.04035 ++ {0.0} {} {} 3.19606 0.14721 0.17213 ++ {0.0} {} {} 116.73539 0.48621 0.59611 ++ {0.0} {} 1.1037812233 0.0674 0 {} 0 0 0 233 {} 8.25473 0.02656 0.04328 ++ {0.0} {} {} 3.20538 0.18591 0.28838 ++ {0.0} {} {} 116.79459 0.54396 0.96383 ++ {0.0} {} 2.37392926216 0.1337 0 {} 0 0 0 234 {} 8.02128 0.03685 0.04894 ++ {0.0} {} {} 2.97274 0.14323 0.19246 ++ {0.0} {} {} 116.38862 0.49228 0.68413 ++ {0.0} {} 1.52055907249 0.0855 0 {} 0 0 0 235 {} 8.82688 0.02955 0.02292 ++ {0.0} {} {} 1.78570 0.17741 0.13629 ++ {0.0} {} {} 116.65782 0.56685 0.39396 ++ {0.0} {} 0.64108556509 0.0400 0 {} 0 0 0 236 {} 7.76043 0.02706 0.03527 ++ {0.0} {} {} 3.95220 0.13110 0.17225 ++ {0.0} {} {} 116.22818 0.60604 0.81786 ++ {0.0} {} 1.21509099007 0.0802 0 {} 0 0 0 237 {} 7.47068 0.01749 0.01006 ++ {0.0} {} {} 3.38962 0.07310 0.11860 ++ {0.0} {} {} 116.02345 0.56073 0.32086 ++ {0.0} {} 0.230528905988 0.0365 0 {} 0 0 0 238 {} 7.75985 0.03124 0.05341 ++ {0.0} {} {} 2.53019 0.15640 0.24088 ++ {0.0} {} {} 116.21561 0.57448 1.13320 ++ {0.0} {} 2.61490321159 0.1654 0 {} 0 0 0 239 {} 7.46561 0.02151 0.01640 ++ {0.0} {} {} 3.19174 0.07337 0.12508 ++ {0.0} {} {} 115.96049 0.48510 0.32110 ++ {0.0} {} 0.272798925638 0.0390 0 {} 0 0 0 240 {} 8.65784 0.02942 0.00515 ++ {0.0} {} {} 4.75605 0.12614 0.02730 ++ {0.0} {} {} 110.00122 0.86442 0.13782 ++ {0.0} {} 0.107760816813 0.0283 0 {} 0 0 0 241 {} 7.40462 0.02097 0.00669 ++ {0.0} {} {} 3.97012 0.14563 0.05490 ++ {0.0} {} {} 110.20975 0.64290 0.17542 ++ {0.0} {} 0.144174739718 0.0302 0 {} 0 0 0 242 {} 8.32323 0.02858 0.00139 ++ {0.0} {} {} 1.93516 0.12665 0.00542 ++ {0.0} {} {} 109.97188 0.51358 0.01885 ++ {0.0} {} 0.0265680812299 0.0266 0 {} 0 0 0 243 {} 7.39653 0.03160 0.02714 ++ {0.0} {} {} 1.93917 0.14823 0.12403 ++ {0.0} {} {} 110.21408 0.57201 0.44076 ++ {0.0} {} 0.617528736591 0.0424 0 {} 0 0 0 244 {} 7.40425 0.02481 0.01004 ++ {0.0} {} {} 1.65597 0.13156 0.04929 ++ {0.0} {} {} 110.17205 0.69342 0.22107 ++ {0.0} {} 0.164107277989 0.0310 0 {} 0 0 0 245 {} 6.81579 0.03683 0.05261 ++ {0.0} {} {} 4.78374 0.10859 0.02740 ++ {0.0} {} {} 109.61890 0.77477 0.19055 ++ {0.0} {} 0.510535895824 0.0297 0 {} 0 0 0 246 {} 8.71739 0.01753 0.01503 ++ {0.0} {} {} 4.75643 0.11608 0.04237 ++ {0.0} {} {} 109.88470 1.01147 0.31337 ++ {0.0} {} 0.375758558512 0.0304 0 {} 0 0 0 247 {} 8.52242 0.03211 0.01655 ++ {0.0} {} {} 4.75490 0.11416 0.00819 ++ {0.0} {} {} 109.76365 0.96835 0.05929 ++ {0.0} {} 0.0919524431229 0.0268 0 {} 0 0 0 248 {} 8.03329 0.01976 0.01641 ++ {0.0} {} {} 4.75950 0.11556 0.03656 ++ {0.0} {} {} 109.80688 1.11373 0.39734 ++ {0.0} {} 0.259085208178 0.0303 0 {} 0 0 0 249 {} 8.00994 0.02555 0.00983 ++ {0.0} {} {} 4.75879 0.10312 0.04250 ++ {0.0} {} {} 109.79771 1.08449 0.52825 ++ {0.0} {} 0.272537529469 0.0320 0 {} 0 0 0 250 {} 7.11952 0.01743 0.00529 ++ {0.0} {} {} 4.77373 0.10349 0.00522 ++ {0.0} {} {} 109.74562 1.10313 0.06854 ++ {0.0} {} 0.100357793272 0.0267 0 {} 0 0 0 251 {} 6.96665 0.02630 0.03758 ++ {0.0} {} {} 4.76888 0.11018 0.03604 ++ {0.0} {} {} 109.82341 1.08639 0.43550 ++ {0.0} {} 0.439361453056 0.0312 0 {} 0 0 0 252 {} 6.94252 0.02391 0.03416 ++ {0.0} {} {} 4.76662 0.10202 0.02974 ++ {0.0} {} {} 109.82996 0.99242 0.28752 ++ {0.0} {} 0.395046472549 0.0304 0 {} 0 0 0 253 {} 6.91817 0.02630 0.03758 ++ {0.0} {} {} 4.76807 0.10438 0.03773 ++ {0.0} {} {} 109.85305 1.05053 0.41992 ++ {0.0} {} 0.448570400476 0.0316 0 {} 0 0 0 254 {} 6.69498 0.02630 0.03758 ++ {0.0} {} {} 4.76889 0.10493 0.03580 ++ {0.0} {} {} 109.79250 1.12850 0.52093 ++ {0.0} {} 0.565524101257 0.0313 0 {} 0 0 0 255 {} 8.32008 0.02732 0.00600 ++ {0.0} {} {} 1.62831 0.14641 0.03962 ++ {0.0} {} {} 109.88844 0.55313 0.09847 ++ {0.0} {} 0.097540050745 0.0286 0 {} 0 0 0 256 {} 8.62103 0.04854 0.01201 ++ {0.0} {} {} 4.78440 0.12527 0.03677 ++ {0.0} {} {} 109.51355 0.85136 0.23423 ++ {0.0} {} 0.299004644156 0.0301 0 {} 0 0 0 257 {} 8.07726 0.01533 0.01053 ++ {0.0} {} {} 4.79143 0.10455 0.04204 ++ {0.0} {} {} 109.52100 0.67399 0.22611 ++ {0.0} {} 0.158151045442 0.0313 0 {} 0 0 0 258 {} 7.09381 0.03348 0.04783 ++ {0.0} {} {} 4.78969 0.11459 0.01045 ++ {0.0} {} {} 109.33129 1.23857 0.14540 ++ {0.0} {} 0.164244815707 0.0271 0 {} 0 0 0 259 {} 7.05148 0.03348 0.04783 ++ {0.0} {} {} 4.79026 0.12336 0.05372 ++ {0.0} {} {} 109.35772 1.13023 0.45515 ++ {0.0} {} 0.65348303318 0.0316 0 {} 0 0 0 260 {} 6.89286 0.02630 0.03758 ++ {0.0} {} {} 4.78653 0.12763 0.05751 ++ {0.0} {} {} 109.29636 1.08104 0.47437 ++ {0.0} {} 0.580194652081 0.0324 0 {} 0 0 0 261 {} 6.85782 0.03683 0.05261 ++ {0.0} {} {} 4.78703 0.11336 0.02388 ++ {0.0} {} {} 109.50896 1.05127 0.28011 ++ {0.0} {} 0.349393159151 0.0288 0 {} 0 0 0 262 {} 6.78557 0.02630 0.03758 ++ {0.0} {} {} 4.79418 0.10892 0.06126 ++ {0.0} {} {} 109.35001 1.26917 0.84536 ++ {0.0} {} 0.776351571083 0.0339 0 {} 0 0 0 263 {} 6.75051 0.03348 0.04783 ++ {0.0} {} {} 4.79676 0.10881 0.05587 ++ {0.0} {} {} 109.29819 1.27953 0.74394 ++ {0.0} {} 1.06522548199 0.0332 0 {} 0 0 0 264 {} 6.64436 0.02630 0.03758 ++ {0.0} {} {} 4.79536 0.11600 0.07232 ++ {0.0} {} {} 109.36963 1.23596 0.79647 ++ {0.0} {} 0.931573450565 0.0345 0 {} 0 0 0 265 {} 6.59929 0.02630 0.03758 ++ {0.0} {} {} 4.79538 0.11663 0.03583 ++ {0.0} {} {} 109.35451 1.46565 0.44011 ++ {0.0} {} 0.256004542112 0.0296 0 {} 0 0 0 266 {} 6.53077 0.03683 0.05261 ++ {0.0} {} {} 4.79429 0.11844 0.08559 ++ {0.0} {} {} 109.23645 1.09147 0.64842 ++ {0.0} {} 0.998644590378 0.0373 0 {} 0 0 0 267 {} 6.49633 0.02391 0.03416 ++ {0.0} {} {} 4.79755 0.10921 0.02327 ++ {0.0} {} {} 109.27855 1.32000 0.30306 ++ {0.0} {} 0.240609183908 0.0287 0 {} 0 0 0 268 {} 6.44498 0.02456 0.01180 ++ {0.0} {} {} 4.79004 0.11787 0.06349 ++ {0.0} {} {} 109.44667 0.96615 0.45280 ++ {0.0} {} 0.303505152464 0.0336 0 {} 0 0 0 269 {} 6.38803 0.02452 0.02752 ++ {0.0} {} {} 4.80447 0.10379 0.05096 ++ {0.0} {} {} 109.26184 1.02336 0.45503 ++ {0.0} {} 0.495590150356 0.0338 0 {} 0 0 0 270 {} 6.28920 0.01820 0.01708 ++ {0.0} {} {} 4.79613 0.11078 0.05474 ++ {0.0} {} {} 109.42286 1.20957 0.63703 ++ {0.0} {} 0.562205195427 0.0326 0 {} 0 0 0 271 {} 6.07274 0.01768 0.00005 ++ {0.0} {} {} 4.79709 0.11364 0.00039 ++ {0.0} {} {} 109.25018 0.83500 0.00239 ++ {0.0} {} 0.0261177383363 0.0261 0 {} 0 0 0 272 {} 6.72199 0.03683 0.05261 ++ {0.0} {} {} 4.81724 0.08878 0.02422 ++ {0.0} {} {} 108.92941 1.02599 0.27835 ++ {0.0} {} 0.575193941593 0.0302 0 {} 0 0 0 273 {} 6.23836 0.01230 0.01258 ++ {0.0} {} {} 4.82554 0.10609 0.04351 ++ {0.0} {} {} 108.97520 1.27059 0.69735 ++ {0.0} {} 0.343154340982 0.0324 0 {} 0 0 0 274 {} 6.17258 0.01290 0.00155 ++ {0.0} {} {} 4.82903 0.11949 0.00475 ++ {0.0} {} {} 108.95281 1.21187 0.04856 ++ {0.0} {} 0.0527373291552 0.0265 0 {} 0 0 0 275 {} 8.23735 0.04835 0.02449 ++ {0.0} {} {} 4.80100 0.10853 0.06491 ++ {0.0} {} {} 109.17265 0.58660 0.32414 ++ {0.0} {} 0.456480354071 0.0360 0 {} 0 0 0 276 {} 7.02380 0.02630 0.03758 ++ {0.0} {} {} 4.80888 0.06755 0.02360 ++ {0.0} {} {} 109.13602 0.61611 0.21529 ++ {0.0} {} 0.290054559708 0.0316 0 {} 0 0 0 277 {} 6.62831 0.05310 0.02718 ++ {0.0} {} {} 4.80853 0.08433 0.04825 ++ {0.0} {} {} 109.20096 0.89810 0.53914 ++ {0.0} {} 0.578350424767 0.0365 0 {} 0 0 0 278 {} 6.34581 0.04735 0.06764 ++ {0.0} {} {} 4.80769 0.07482 0.04105 ++ {0.0} {} {} 109.17766 0.67837 0.37213 ++ {0.0} {} 0.535442590714 0.0359 0 {} 0 0 0 279 {} 8.29235 0.03306 0.02250 ++ {0.0} {} {} 1.72168 0.18459 0.11275 ++ {0.0} {} {} 109.10661 0.59641 0.27631 ++ {0.0} {} 0.56320554018 0.0339 0 {} 0 0 0 280 {} 8.29183 0.02625 0.01507 ++ {0.0} {} {} 1.40944 0.10006 0.06409 ++ {0.0} {} {} 109.06609 0.69079 0.42738 ++ {0.0} {} 0.270122885704 0.0378 0 {} 0 0 0 281 {} 8.11828 0.02070 0.03916 ++ {0.0} {} {} 4.83389 0.09977 0.09475 ++ {0.0} {} {} 108.70490 0.91682 0.88103 ++ {0.0} {} 0.795210063457 0.0473 0 {} 0 0 0 282 {} 7.97840 0.03259 0.01311 ++ {0.0} {} {} 4.66130 0.05498 0.01051 ++ {0.0} {} {} 108.83163 0.85533 0.16843 ++ {0.0} {} 0.159968316555 0.0288 0 {} 0 0 0 283 {} 10.99591 0.00260 0.00613 ++ {0.0} {} {} 4.75400 0.12117 0.12725 ++ {0.0} {} {} 107.93360 0.67402 0.72268 ++ {0.0} {} 0.312349617481 0.0562 0 {} 0 0 0 284 {} 10.96750 0.03683 0.05261 ++ {0.0} {} {} 4.75983 0.12071 0.12806 ++ {0.0} {} {} 107.95173 0.64252 0.69501 ++ {0.0} {} 1.28382229805 0.0568 0 {} 0 0 0 285 {} 10.93218 0.03683 0.05261 ++ {0.0} {} {} 4.75935 0.12138 0.12525 ++ {0.0} {} {} 107.94509 0.69905 0.73071 ++ {0.0} {} 1.4515748024 0.0546 0 {} 0 0 0 286 {} 10.88921 0.03683 0.05261 ++ {0.0} {} {} 4.76038 0.11531 0.11486 ++ {0.0} {} {} 107.93261 0.69028 0.68674 ++ {0.0} {} 1.34371101856 0.0519 0 {} 0 0 0 287 {} 10.86123 0.02630 0.03758 ++ {0.0} {} {} 4.75896 0.12331 0.12346 ++ {0.0} {} {} 107.88462 0.71483 0.71571 ++ {0.0} {} 1.05007612705 0.0523 0 {} 0 0 0 288 {} 10.78993 0.05261 0.07515 ++ {0.0} {} {} 4.75741 0.11595 0.11236 ++ {0.0} {} {} 107.90925 0.73943 0.70133 ++ {0.0} {} 1.73089754581 0.0499 0 {} 0 0 0 289 {} 10.72763 0.06839 0.09770 ++ {0.0} {} {} 4.76218 0.11578 0.09774 ++ {0.0} {} {} 107.89104 0.70686 0.57062 ++ {0.0} {} 1.78933751583 0.0437 0 {} 0 0 0 290 {} 10.64930 0.05261 0.07515 ++ {0.0} {} {} 4.75832 0.11806 0.07707 ++ {0.0} {} {} 107.86683 0.74800 0.40198 ++ {0.0} {} 0.998742759228 0.0357 0 {} 0 0 0 291 {} 10.60261 0.02630 0.03758 ++ {0.0} {} {} 4.75668 0.11268 0.05863 ++ {0.0} {} {} 107.93899 0.72591 0.29908 ++ {0.0} {} 0.52231991291 0.0328 0 {} 0 0 0 292 {} 10.56828 0.01528 0.02041 ++ {0.0} {} {} 4.75221 0.12122 0.08292 ++ {0.0} {} {} 107.88818 0.78216 0.44954 ++ {0.0} {} 0.412079334259 0.0361 0 {} 0 0 0 293 {} 7.87529 0.03683 0.05261 ++ {0.0} {} {} 4.82206 0.14478 0.15371 ++ {0.0} {} {} 107.45433 0.26384 0.27892 ++ {0.0} {} 1.16958034039 0.0553 0 {} 0 0 0 294 {} 7.91732 0.11074 0.12108 ++ {0.0} {} {} 4.80836 0.09905 0.11673 ++ {0.0} {} {} 107.42068 0.23744 0.29581 ++ {0.0} {} 2.33211874962 0.0692 0 {} 0 0 0 295 {} 8.11575 0.02630 0.03758 ++ {0.0} {} {} 4.66756 0.06655 0.06520 ++ {0.0} {} {} 107.48369 0.30434 0.29817 ++ {0.0} {} 0.409722208977 0.0511 0 {} 0 0 0 296 {} 6.25476 0.02630 0.03758 ++ {0.0} {} {} 4.66909 0.07057 0.03268 ++ {0.0} {} {} 107.46481 0.35628 0.16501 ++ {0.0} {} 0.208927959204 0.0339 0 {} 0 0 0 297 {} 6.23721 0.01578 0.02255 ++ {0.0} {} {} 4.66867 0.07239 0.03059 ++ {0.0} {} {} 107.48545 0.38434 0.16239 ++ {0.0} {} 0.117415748537 0.0331 0 {} 0 0 0 298 {} 6.17836 0.01578 0.02255 ++ {0.0} {} {} 4.66520 0.05923 0.01258 ++ {0.0} {} {} 107.49553 0.41474 0.08807 ++ {0.0} {} 0.0823028311133 0.0292 0 {} 0 0 0 299 {} 6.14117 0.01578 0.02255 ++ {0.0} {} {} 4.66986 0.08353 0.01994 ++ {0.0} {} {} 107.50441 0.43244 0.10323 ++ {0.0} {} 0.0843859091401 0.0296 0 {} 0 0 0 300 {} 6.05873 0.02391 0.03416 ++ {0.0} {} {} 4.67186 0.08769 0.00860 ++ {0.0} {} {} 107.53102 0.36692 0.03501 ++ {0.0} {} 0.106522470713 0.0274 0 {} 0 0 0 301 {} 6.03754 0.03159 0.00816 ++ {0.0} {} {} 4.66987 0.08145 0.00524 ++ {0.0} {} {} 107.48690 0.42211 0.02718 ++ {0.0} {} 0.0522983893752 0.0269 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . 'not observed' 3002.602 Hz . . . 4.775 . . 31015 1 2 . . H 1 H . 'not observed' 5996.103 Hz . . . 4.775 . . 31015 1 3 . . N 15 HN . 'not observed' 1458.257 Hz . . . 119.150 . . 31015 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_2 _Spectral_peak_list.Entry_ID 31015 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC aliphatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details ; Accessed via the Ponderosa Web client Automatic NOE assignments via CYANA. Structure calculation and refinement via simulated annealing carried out using X-PLOR NIH. Lee W, Stark JL, Markley JL. (2014) PONDEROSA-C/S: Client-server based software package for automated protein 3D structure determination. Journal of Biomolecular NMR 60(2-3):73-5. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 C13 N15 PV31_best_trosy_hnco_S_031821.nv 3006.69824219 3015.16088867 1458.07104492 599.559020996 150.783996582 60.7599983215 H1.L H1.P H1.W H1.B H1.E H1.J H1.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {} 7.98626 0.03453 0.08097 ++ {0.0} {} {} 174.76009 0.25553 0.61412 ++ {0.0} {} {} 128.12927 0.68221 1.43713 ++ {0.0} {} 16.1016139984 1.7443 0 {} 0 0 0 1 {} 7.95885 0.03114 0.04319 ++ {0.0} {} {} 174.12456 0.28788 0.43897 ++ {0.0} {} {} 128.09412 0.62505 1.01298 ++ {0.0} {} 0.787446081638 0.0807 0 {} 0 0 0 2 {} 7.98339 0.02527 0.00606 ++ {0.0} {} {} 172.87199 0.28496 0.06838 ++ {0.0} {} {} 128.03781 0.58153 0.13954 ++ {0.0} {} 0.0236745998263 0.0237 0 {} 0 0 0 3 {} 7.96069 0.04242 0.07912 ++ {0.0} {} {} 175.55661 0.24498 0.56988 ++ {0.0} {} {} 127.75710 0.72469 1.42669 ++ {0.0} {} 3.76884388924 0.2579 0 {} 0 0 0 4 {} 7.64280 0.03780 0.03713 ++ {0.0} {} {} 175.05618 0.31653 0.30850 ++ {0.0} {} {} 127.23907 0.49063 0.47759 ++ {0.0} {} 0.387438714504 0.0406 0 {} 0 0 0 5 {} 8.28552 0.03918 0.08044 ++ {0.0} {} {} 176.73102 0.23603 0.57377 ++ {0.0} {} {} 126.59133 0.57706 1.29325 ++ {0.0} {} 3.17496562004 0.2643 0 {} 0 0 0 6 {} 8.16339 0.03471 0.07962 ++ {0.0} {} {} 176.99808 0.22071 0.64230 ++ {0.0} {} {} 125.96415 0.57434 1.38274 ++ {0.0} {} 6.74157762527 0.5778 0 {} 0 0 0 7 {} 8.36569 0.04115 0.06116 ++ {0.0} {} {} 176.11295 0.31893 0.50986 ++ {0.0} {} {} 125.17975 0.75176 1.23875 ++ {0.0} {} 1.42982268333 0.0772 0 {} 0 0 0 8 {} 8.29312 0.01971 0.01144 ++ {0.0} {} {} 175.04105 0.29991 0.17417 ++ {0.0} {} {} 125.19354 0.54437 0.31612 ++ {0.0} {} 0.137183949351 0.0294 0 {} 0 0 0 9 {} 8.24627 0.04358 0.08474 ++ {0.0} {} {} 174.02132 0.22010 0.43641 ++ {0.0} {} {} 125.20787 0.59327 1.15893 ++ {0.0} {} 2.13054299355 0.1354 0 {} 0 0 0 10 {} 8.29090 0.03292 0.04713 ++ {0.0} {} {} 175.66113 0.29249 0.43577 ++ {0.0} {} {} 124.60322 0.50211 0.70109 ++ {0.0} {} 0.769784271717 0.0690 0 {} 0 0 0 11 {} 8.44185 0.03103 0.05042 ++ {0.0} {} {} 175.81137 0.27841 0.41616 ++ {0.0} {} {} 124.53053 0.53336 0.75438 ++ {0.0} {} 0.879211723804 0.0712 0 {} 0 0 0 12 {} 8.15899 0.04271 0.06510 ++ {0.0} {} {} 174.75566 0.27512 0.45105 ++ {0.0} {} {} 124.33795 0.60858 1.00058 ++ {0.0} {} 1.28118550777 0.0847 0 {} 0 0 0 13 {} 8.35612 0.03887 0.04171 ++ {0.0} {} {} 176.29521 0.35373 0.38248 ++ {0.0} {} {} 124.10347 0.55603 0.60874 ++ {0.0} {} 0.521797001362 0.0460 0 {} 0 0 0 14 {} 7.67035 0.04004 0.10398 ++ {0.0} {} {} 178.71857 0.21270 0.60233 ++ {0.0} {} {} 123.71364 0.57339 1.38904 ++ {0.0} {} 7.71207952499 0.5562 0 {} 0 0 0 15 {} 8.10087 0.03465 0.10455 ++ {0.0} {} {} 176.16753 0.25496 0.60520 ++ {0.0} {} {} 123.67068 0.67967 1.45608 ++ {0.0} {} 15.8773164749 1.0431 0 {} 0 0 0 16 {} 7.95936 0.04320 0.05583 ++ {0.0} {} {} 175.71260 0.27033 0.39880 ++ {0.0} {} {} 123.61351 0.67483 0.97251 ++ {0.0} {} 0.885029435158 0.0664 0 {} 0 0 0 17 {} 8.02559 0.04374 0.02308 ++ {0.0} {} {} 172.98782 0.22514 0.08352 ++ {0.0} {} {} 123.61465 0.60872 0.22582 ++ {0.0} {} 0.0666561201215 0.0256 0 {} 0 0 0 18 {} 8.30114 0.03780 0.07982 ++ {0.0} {} {} 175.68440 0.32890 0.75630 ++ {0.0} {} {} 123.29887 0.69743 1.40549 ++ {0.0} {} 4.98604488373 0.3039 0 {} 0 0 0 19 {} 7.98815 0.04596 0.15041 ++ {0.0} {} {} 176.79425 0.27230 0.78747 ++ {0.0} {} {} 122.90291 0.76655 1.58929 ++ {0.0} {} 27.9561672211 1.1128 0 {} 0 0 0 20 {} 8.48645 0.03578 0.10837 ++ {0.0} {} {} 176.45952 0.30073 0.60298 ++ {0.0} {} {} 122.73461 0.49217 1.36342 ++ {0.0} {} 9.26108455658 0.5400 0 {} 0 0 0 21 {} 7.85075 0.03618 0.08290 ++ {0.0} {} {} 179.39758 0.25352 0.59862 ++ {0.0} {} {} 122.37759 0.48812 1.32045 ++ {0.0} {} 6.46902084351 0.5372 0 {} 0 0 0 22 {} 6.94271 0.04859 0.11478 ++ {0.0} {} {} 176.47165 0.27436 0.58743 ++ {0.0} {} {} 122.44578 0.56004 1.37008 ++ {0.0} {} 5.36007261276 0.3519 0 {} 0 0 0 23 {} 8.22647 0.04275 0.08464 ++ {0.0} {} {} 175.55327 0.30054 0.59322 ++ {0.0} {} {} 122.42286 0.55221 1.13005 ++ {0.0} {} 3.58392882347 0.1369 0 {} 0 0 0 24 {} 8.04853 0.03305 0.05551 ++ {0.0} {} {} 175.48598 0.23187 0.38325 ++ {0.0} {} {} 122.45457 0.57224 0.96061 ++ {0.0} {} 1.16177713871 0.0927 0 {} 0 0 0 25 {} 8.56343 0.03119 0.07881 ++ {0.0} {} {} 180.11714 0.22235 0.61698 ++ {0.0} {} {} 122.08124 0.57028 1.37081 ++ {0.0} {} 5.4129152298 0.4328 0 {} 0 0 0 26 {} 8.17396 0.02993 0.08895 ++ {0.0} {} {} 179.14047 0.25053 0.59896 ++ {0.0} {} {} 122.05977 0.54265 1.39840 ++ {0.0} {} 10.4330921173 0.5907 0 {} 0 0 0 27 {} 7.90347 0.03849 0.08906 ++ {0.0} {} {} 177.43301 0.33496 0.76265 ++ {0.0} {} {} 122.12646 0.66293 1.38081 ++ {0.0} {} 6.37791776657 0.4913 0 {} 0 0 0 28 {} 8.59222 0.04679 0.10789 ++ {0.0} {} {} 176.89557 0.26234 0.55313 ++ {0.0} {} {} 122.15486 0.66320 1.25788 ++ {0.0} {} 3.20744276047 0.1826 0 {} 0 0 0 29 {} 8.21809 0.04537 0.15240 ++ {0.0} {} {} 176.47644 0.32379 1.03630 ++ {0.0} {} {} 122.09533 0.63789 1.57867 ++ {0.0} {} 41.1456298828 1.0811 0 {} 0 0 0 30 {} 8.26135 0.03688 0.08087 ++ {0.0} {} {} 179.03412 0.21037 0.54851 ++ {0.0} {} {} 121.76787 0.68280 1.37001 ++ {0.0} {} 4.79402065277 0.3880 0 {} 0 0 0 31 {} 8.08164 0.03858 0.13489 ++ {0.0} {} {} 177.36644 0.31787 0.67804 ++ {0.0} {} {} 121.75286 0.67738 1.42364 ++ {0.0} {} 24.7781658173 0.8711 0 {} 0 0 0 32 {} 8.42163 0.03792 0.10826 ++ {0.0} {} {} 177.18181 0.22634 0.61029 ++ {0.0} {} {} 121.81708 0.69512 1.44902 ++ {0.0} {} 8.46864414215 0.5634 0 {} 0 0 0 33 {} 8.24190 0.04517 0.23491 ++ {0.0} {} {} 177.05106 0.26164 0.64384 ++ {0.0} {} {} 121.62842 0.49846 1.43917 ++ {0.0} {} 32.8987350464 0.8580 0 {} 0 0 0 34 {} 8.28115 0.05261 0.07515 ++ {0.0} {} {} 176.90993 0.36881 0.98456 ++ {0.0} {} {} 121.80415 0.67333 1.43857 ++ {0.0} {} 24.2550468445 0.6426 0 {} 0 0 0 35 {} 7.91520 0.03472 0.08950 ++ {0.0} {} {} 176.82101 0.23388 0.61842 ++ {0.0} {} {} 121.83249 0.59825 1.45703 ++ {0.0} {} 8.26467990875 0.4471 0 {} 0 0 0 36 {} 8.14802 0.04305 0.07861 ++ {0.0} {} {} 175.76106 0.29640 0.66242 ++ {0.0} {} {} 121.70630 0.62587 1.26540 ++ {0.0} {} 4.32594203949 0.1429 0 {} 0 0 0 37 {} 7.88881 0.04028 0.06597 ++ {0.0} {} {} 175.72919 0.22247 0.42854 ++ {0.0} {} {} 121.87280 0.56887 1.11384 ++ {0.0} {} 1.77108454704 0.1224 0 {} 0 0 0 38 {} 8.69660 0.03769 0.10602 ++ {0.0} {} {} 179.45222 0.26016 0.65062 ++ {0.0} {} {} 121.42886 0.64561 1.40246 ++ {0.0} {} 7.7739276886 0.6931 0 {} 0 0 0 39 {} 8.11161 0.03210 0.08646 ++ {0.0} {} {} 179.22453 0.23441 0.64689 ++ {0.0} {} {} 121.54992 0.48629 1.36357 ++ {0.0} {} 11.0609674454 0.7920 0 {} 0 0 0 40 {} 8.13841 0.04497 0.10522 ++ {0.0} {} {} 177.58504 0.25148 0.67631 ++ {0.0} {} {} 121.35340 0.64176 1.46536 ++ {0.0} {} 22.8010482788 0.8790 0 {} 0 0 0 41 {} 8.03840 0.03719 0.20949 ++ {0.0} {} {} 176.91142 0.31510 0.70251 ++ {0.0} {} {} 121.44596 0.62273 1.42599 ++ {0.0} {} 16.9163837433 0.6275 0 {} 0 0 0 42 {} 8.06233 0.03284 0.10865 ++ {0.0} {} {} 174.70634 0.26331 0.63231 ++ {0.0} {} {} 121.45959 0.58230 1.35676 ++ {0.0} {} 6.1636223793 0.3920 0 {} 0 0 0 43 {} 8.19824 0.05421 0.11283 ++ {0.0} {} {} 174.29677 0.30312 0.50251 ++ {0.0} {} {} 121.55635 0.49906 0.74208 ++ {0.0} {} 1.95642828941 0.0812 0 {} 0 0 0 44 {} 8.00074 0.03612 0.08233 ++ {0.0} {} {} 178.07925 0.28301 0.86089 ++ {0.0} {} {} 120.65177 0.67082 1.43694 ++ {0.0} {} 7.76388025284 0.4892 0 {} 0 0 0 45 {} 8.39397 0.04289 0.08843 ++ {0.0} {} {} 177.24657 0.32253 0.66995 ++ {0.0} {} {} 120.68932 0.60638 1.39341 ++ {0.0} {} 5.46039676666 0.3061 0 {} 0 0 0 46 {} 8.20412 0.03919 0.11431 ++ {0.0} {} {} 177.23224 0.33016 0.67886 ++ {0.0} {} {} 120.52837 0.77988 1.91569 ++ {0.0} {} 24.0326957703 0.8072 0 {} 0 0 0 47 {} 8.40520 0.03879 0.08257 ++ {0.0} {} {} 176.68471 0.22574 0.57170 ++ {0.0} {} {} 120.60798 0.64046 1.31606 ++ {0.0} {} 3.3595123291 0.2008 0 {} 0 0 0 48 {} 8.21832 0.03684 0.06590 ++ {0.0} {} {} 176.48787 0.23493 0.54059 ++ {0.0} {} {} 120.60712 0.73050 1.47175 ++ {0.0} {} 4.37804079056 0.2034 0 {} 0 0 0 49 {} 7.84515 0.04084 0.07463 ++ {0.0} {} {} 176.35117 0.23691 0.45140 ++ {0.0} {} {} 120.68519 0.66704 1.20325 ++ {0.0} {} 1.57196700573 0.1079 0 {} 0 0 0 50 {} 7.90368 0.03737 0.08832 ++ {0.0} {} {} 179.58826 0.30652 0.60977 ++ {0.0} {} {} 120.17721 0.52470 1.37287 ++ {0.0} {} 6.22578001022 0.5734 0 {} 0 0 0 51 {} 8.32179 0.03226 0.12428 ++ {0.0} {} {} 179.00809 0.28637 0.68223 ++ {0.0} {} {} 120.35024 0.56245 1.46943 ++ {0.0} {} 16.5635623932 0.9466 0 {} 0 0 0 52 {} 7.92605 0.02923 0.09961 ++ {0.0} {} {} 178.44650 0.23594 0.61031 ++ {0.0} {} {} 120.30756 0.63648 1.37915 ++ {0.0} {} 6.59217691422 0.4907 0 {} 0 0 0 53 {} 7.14206 0.04050 0.10309 ++ {0.0} {} {} 175.81712 0.27676 0.59766 ++ {0.0} {} {} 120.26779 0.67057 1.38440 ++ {0.0} {} 7.05049848557 0.5285 0 {} 0 0 0 54 {} 8.23077 0.03475 0.07698 ++ {0.0} {} {} 180.08214 0.25068 0.64163 ++ {0.0} {} {} 119.89681 0.67221 1.39161 ++ {0.0} {} 5.24319696426 0.5386 0 {} 0 0 0 55 {} 7.79737 0.03385 0.08107 ++ {0.0} {} {} 178.31372 0.27603 0.59172 ++ {0.0} {} {} 119.40932 0.52171 1.35937 ++ {0.0} {} 4.70164251328 0.3915 0 {} 0 0 0 56 {} 8.03864 0.03620 0.08693 ++ {0.0} {} {} 178.01326 0.29823 0.58949 ++ {0.0} {} {} 119.54080 0.66952 1.36725 ++ {0.0} {} 5.86264324188 0.4467 0 {} 0 0 0 57 {} 8.28686 0.03598 0.08292 ++ {0.0} {} {} 177.35881 0.23896 0.59556 ++ {0.0} {} {} 119.24043 0.54068 1.35649 ++ {0.0} {} 4.24778795242 0.3895 0 {} 0 0 0 58 {} 7.70543 0.03034 0.09341 ++ {0.0} {} {} 176.58624 0.25463 0.60510 ++ {0.0} {} {} 119.18862 0.62783 1.38907 ++ {0.0} {} 5.83294296265 0.4501 0 {} 0 0 0 59 {} 8.41841 0.02632 0.08292 ++ {0.0} {} {} 176.34096 0.23415 0.62705 ++ {0.0} {} {} 118.24883 0.50298 1.43397 ++ {0.0} {} 7.4496588707 0.5727 0 {} 0 0 0 60 {} 8.18467 0.02547 0.07855 ++ {0.0} {} {} 177.18671 0.22267 0.59026 ++ {0.0} {} {} 117.59543 0.60211 1.39890 ++ {0.0} {} 7.02745914459 0.5744 0 {} 0 0 0 61 {} 7.94913 0.03999 0.09486 ++ {0.0} {} {} 177.70618 0.30339 0.59330 ++ {0.0} {} {} 117.14679 0.50486 1.28075 ++ {0.0} {} 5.92439746857 0.3918 0 {} 0 0 0 62 {} 8.75337 0.04257 0.08477 ++ {0.0} {} {} 177.19110 0.23549 0.54304 ++ {0.0} {} {} 117.45640 0.48084 0.99387 ++ {0.0} {} 3.42508459091 0.1918 0 {} 0 0 0 63 {} 7.68746 0.03477 0.08898 ++ {0.0} {} {} 179.24118 0.24640 0.61148 ++ {0.0} {} {} 117.01030 0.52949 1.42552 ++ {0.0} {} 6.15601015091 0.5299 0 {} 0 0 0 64 {} 7.39354 0.02904 0.07559 ++ {0.0} {} {} 175.56206 0.23076 0.55248 ++ {0.0} {} {} 116.79985 0.53895 1.29776 ++ {0.0} {} 3.4298017025 0.2650 0 {} 0 0 0 65 {} 7.84828 0.03874 0.07212 ++ {0.0} {} {} 177.02449 0.23763 0.58406 ++ {0.0} {} {} 115.88666 0.52750 1.25606 ++ {0.0} {} 3.85023260117 0.2601 0 {} 0 0 0 66 {} 8.29307 0.03822 0.07539 ++ {0.0} {} {} 178.08908 0.24265 0.58676 ++ {0.0} {} {} 115.49557 0.56039 1.30076 ++ {0.0} {} 4.02547979355 0.2100 0 {} 0 0 0 67 {} 6.94568 0.04515 0.10438 ++ {0.0} {} {} 180.44942 0.25017 0.59671 ++ {0.0} {} {} 114.18622 0.74979 1.35207 ++ {0.0} {} 5.86617612839 0.2217 0 {} 0 0 0 68 {} 6.79385 0.04388 0.09973 ++ {0.0} {} {} 180.44733 0.25489 0.67296 ++ {0.0} {} {} 114.19959 0.77332 1.48670 ++ {0.0} {} 9.52970504761 0.2809 0 {} 0 0 0 69 {} 7.72306 0.03005 0.06159 ++ {0.0} {} {} 180.45299 0.23400 0.57668 ++ {0.0} {} {} 113.88037 0.66576 1.26270 ++ {0.0} {} 2.60559821129 0.2189 0 {} 0 0 0 70 {} 7.56915 0.03976 0.09565 ++ {0.0} {} {} 180.46605 0.24976 0.62129 ++ {0.0} {} {} 113.89600 0.67752 1.29289 ++ {0.0} {} 6.45102453232 0.2857 0 {} 0 0 0 71 {} 7.62519 0.05145 0.07350 ++ {0.0} {} {} 180.42282 0.25779 0.60571 ++ {0.0} {} {} 113.81276 0.49957 0.88927 ++ {0.0} {} 3.59992432594 0.1436 0 {} 0 0 0 72 {} 7.47037 0.05621 0.15532 ++ {0.0} {} {} 180.40210 0.28029 0.65212 ++ {0.0} {} {} 113.81351 0.55199 1.12987 ++ {0.0} {} 11.0170145035 0.2347 0 {} 0 0 0 73 {} 7.24820 0.03160 0.05334 ++ {0.0} {} {} 180.11087 0.21659 0.49535 ++ {0.0} {} {} 113.80350 0.45811 0.81743 ++ {0.0} {} 1.77767026424 0.1932 0 {} 0 0 0 74 {} 6.67434 0.03407 0.04656 ++ {0.0} {} {} 180.10280 0.21571 0.32611 ++ {0.0} {} {} 114.05460 0.46206 0.69854 ++ {0.0} {} 0.841055631638 0.0853 0 {} 0 0 0 75 {} 6.90655 0.03541 0.05170 ++ {0.0} {} {} 179.96870 0.21570 0.33922 ++ {0.0} {} {} 113.90672 0.66805 1.28869 ++ {0.0} {} 1.61503970623 0.0975 0 {} 0 0 0 76 {} 7.65504 0.03201 0.05588 ++ {0.0} {} {} 179.95894 0.22566 0.45941 ++ {0.0} {} {} 113.61103 0.58538 1.22657 ++ {0.0} {} 1.79390466213 0.1336 0 {} 0 0 0 77 {} 7.50144 0.02276 0.05632 ++ {0.0} {} {} 179.96211 0.22388 0.50004 ++ {0.0} {} {} 113.59050 0.72335 1.37238 ++ {0.0} {} 2.98506355286 0.1775 0 {} 0 0 0 78 {} 7.32440 0.02076 0.04945 ++ {0.0} {} {} 180.59372 0.21868 0.48387 ++ {0.0} {} {} 113.11583 0.60402 1.17881 ++ {0.0} {} 2.03896999359 0.1748 0 {} 0 0 0 79 {} 7.41372 0.03632 0.06987 ++ {0.0} {} {} 180.06845 0.37065 0.66936 ++ {0.0} {} {} 112.67701 0.59447 2.06226 ++ {0.0} {} 7.95687484741 0.2941 0 {} 0 0 0 80 {} 6.91027 0.02954 0.04647 ++ {0.0} {} {} 180.03511 0.28126 0.47423 ++ {0.0} {} {} 112.83283 0.49005 0.75858 ++ {0.0} {} 0.8474791646 0.0922 0 {} 0 0 0 81 {} 6.76100 0.02290 0.04574 ++ {0.0} {} {} 180.03293 0.30809 0.56035 ++ {0.0} {} {} 112.81750 0.54840 1.04349 ++ {0.0} {} 1.74601686001 0.1352 0 {} 0 0 0 82 {} 6.65343 0.02055 0.02474 ++ {0.0} {} {} 179.95325 0.22500 0.27078 ++ {0.0} {} {} 112.85076 0.50177 0.60386 ++ {0.0} {} 0.364907473326 0.0523 0 {} 0 0 0 83 {} 7.28478 0.02460 0.04405 ++ {0.0} {} {} 179.97330 0.20743 0.32632 ++ {0.0} {} {} 112.56260 0.79409 1.38501 ++ {0.0} {} 1.38270843029 0.0976 0 {} 0 0 0 84 {} 8.45323 0.02214 0.00467 ++ {0.0} {} {} 177.03250 0.25553 0.00902 ++ {0.0} {} {} 111.30395 0.79675 0.02812 ++ {0.0} {} 0.0212083868682 0.0212 0 {} 0 0 0 85 {} 8.25343 0.02914 0.07864 ++ {0.0} {} {} 180.32582 0.25213 0.62013 ++ {0.0} {} {} 110.80643 0.53936 1.34746 ++ {0.0} {} 4.66390180588 0.3385 0 {} 0 0 0 86 {} 7.33149 0.03768 0.06953 ++ {0.0} {} {} 178.30931 0.27259 0.55581 ++ {0.0} {} {} 110.93965 0.61970 1.24668 ++ {0.0} {} 1.90928912163 0.1817 0 {} 0 0 0 87 {} 8.39461 0.04335 0.04195 ++ {0.0} {} {} 177.15506 0.21521 0.20546 ++ {0.0} {} {} 111.07114 0.51677 0.49336 ++ {0.0} {} 0.449823647738 0.0399 0 {} 0 0 0 88 {} 8.21825 0.04306 0.08764 ++ {0.0} {} {} 177.75726 0.24275 0.58909 ++ {0.0} {} {} 109.89417 0.50760 1.12001 ++ {0.0} {} 3.32709860802 0.1984 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H-aliphatic . 'not observed' 8389.262 Hz . . . 4.775 . . 31015 2 2 . . C 13 C-aliphatic . 'not observed' 10553.064 Hz . . . 35.143 . . 31015 2 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_3 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_3 _Spectral_peak_list.Entry_ID 31015 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC aromatic' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details ; Accessed via the Ponderosa Web client Automatic NOE assignments via CYANA. Structure calculation and refinement via simulated annealing carried out using X-PLOR NIH. Lee W, Stark JL, Markley JL. (2014) PONDEROSA-C/S: Client-server based software package for automated protein 3D structure determination. Journal of Biomolecular NMR 60(2-3):73-5. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 C13 PV31_800_aromatic_gChsqc_031921.nv 5580.35693359 6034.48681641 799.963989258 201.156997681 H1.L H1.P H1.W H1.B H1.E H1.J H1.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U vol int stat comment flag0 flag8 flag9 0 {} 7.84436 0.03180 0.05985 ++ {0.0} {} {} 138.49576 0.34202 0.61164 ++ {0.0} {} 123.974060059 3.9209 0 {} 0 0 0 1 {} 7.78213 0.02874 0.08280 ++ {0.0} {} {} 138.43036 0.26817 0.61828 ++ {0.0} {} 256.781433105 8.4388 0 {} 0 0 0 2 {} 8.15757 0.02122 0.00714 ++ {0.0} {} {} 138.08372 0.03249 0.00664 ++ {0.0} {} -1.36835598946 -0.4741 0 {} 0 0 0 3 {} 8.08866 0.02880 0.06369 ++ {0.0} {} {} 137.79840 0.38775 0.65798 ++ {0.0} {} 144.550567627 3.3756 0 {} 0 0 0 4 {} 8.62816 0.01715 0.01308 ++ {0.0} {} {} 137.65259 0.34933 0.06057 ++ {0.0} {} -4.11637735367 -0.4651 0 {} 0 0 0 5 {} 8.55172 0.03316 0.00696 ++ {0.0} {} {} 137.66756 0.32870 0.02791 ++ {0.0} {} -1.30486214161 -0.4429 0 {} 0 0 0 6 {} 8.44219 0.04026 0.02907 ++ {0.0} {} {} 137.62631 0.34026 0.28964 ++ {0.0} {} -16.395652771 -0.7282 0 {} 0 0 0 7 {} 8.35039 0.02360 0.03372 ++ {0.0} {} {} 137.64252 0.29580 0.20678 ++ {0.0} {} -16.2492275238 -0.6558 0 {} 0 0 0 8 {} 8.31959 0.02885 0.04121 ++ {0.0} {} {} 137.65811 0.40533 0.38042 ++ {0.0} {} -27.6528911591 -0.7913 0 {} 0 0 0 9 {} 8.19221 0.02300 0.02743 ++ {0.0} {} {} 137.65350 0.31963 0.55739 ++ {0.0} {} -62.3164596558 -2.9847 0 {} 0 0 0 10 {} 8.15981 0.02667 0.04430 ++ {0.0} {} {} 137.63847 0.27955 0.65010 ++ {0.0} {} 342.341278076 15.0029 0 {} 0 0 0 11 {} 7.98900 0.03410 0.04871 ++ {0.0} {} {} 137.68437 0.39735 0.34512 ++ {0.0} {} 24.4374713898 0.7216 0 {} 0 0 0 12 {} 7.93392 0.01836 0.02623 ++ {0.0} {} {} 137.63887 0.28834 0.06157 ++ {0.0} {} 7.09501123428 0.4776 0 {} 0 0 0 13 {} 7.89626 0.05680 0.03153 ++ {0.0} {} {} 137.63972 0.40860 0.18601 ++ {0.0} {} 9.82936668396 0.5447 0 {} 0 0 0 14 {} 7.80972 0.01836 0.02623 ++ {0.0} {} {} 137.63013 0.22761 0.01884 ++ {0.0} {} 6.37475395203 0.4441 0 {} 0 0 0 15 {} 7.71912 0.03043 0.01558 ++ {0.0} {} {} 137.66348 0.40382 0.19163 ++ {0.0} {} 6.35259246826 0.5330 0 {} 0 0 0 16 {} 8.41823 0.01303 0.00170 ++ {0.0} {} {} 137.59377 0.35500 0.00886 ++ {0.0} {} -0.430661261082 -0.4307 0 {} 0 0 0 17 {} 7.79188 0.05343 0.01321 ++ {0.0} {} {} 137.58653 0.38296 0.16289 ++ {0.0} {} 6.09749031067 0.5282 0 {} 0 0 0 18 {} 7.42471 0.03179 0.10296 ++ {0.0} {} {} 133.51570 0.24319 0.49993 ++ {0.0} {} 233.255584717 6.8922 0 {} 0 0 0 19 {} 7.33442 0.01536 0.02661 ++ {0.0} {} {} 133.45700 0.39136 0.31635 ++ {0.0} {} 12.3854427338 0.6715 0 {} 0 0 0 20 {} 7.23566 0.01358 0.01908 ++ {0.0} {} {} 133.35518 0.44370 0.31281 ++ {0.0} {} 10.0720787048 0.5991 0 {} 0 0 0 21 {} 7.10843 0.03872 0.22855 ++ {0.0} {} {} 133.31079 0.34883 0.78038 ++ {0.0} {} 803.897949219 13.0803 0 {} 0 0 0 22 {} 6.99581 0.03603 0.08877 ++ {0.0} {} {} 133.17223 0.24831 0.46733 ++ {0.0} {} 123.223442078 3.1274 0 {} 0 0 0 23 {} 6.58895 0.03307 0.10116 ++ {0.0} {} {} 133.18036 0.25067 0.50541 ++ {0.0} {} 264.279418945 7.5947 0 {} 0 0 0 24 {} 7.65741 0.01982 0.02908 ++ {0.0} {} {} 133.08676 0.28779 0.42643 ++ {0.0} {} 32.0027313232 1.9148 0 {} 0 0 0 25 {} 6.66872 0.02226 0.01829 ++ {0.0} {} {} 133.13306 0.29106 0.06716 ++ {0.0} {} 2.6472120285 0.4795 0 {} 0 0 0 26 {} 6.63959 0.00975 0.02900 ++ {0.0} {} {} 133.16101 0.23931 0.34328 ++ {0.0} {} 22.9845809937 1.3262 0 {} 0 0 0 27 {} 8.07790 0.02021 0.02745 ++ {0.0} {} {} 131.72041 0.31981 0.44697 ++ {0.0} {} 29.3676395416 1.8311 0 {} 0 0 0 28 {} 6.97701 0.03034 0.06034 ++ {0.0} {} {} 131.03522 0.28962 0.50781 ++ {0.0} {} 90.1273117065 3.1024 0 {} 0 0 0 29 {} 7.13479 0.01723 0.01205 ++ {0.0} {} {} 120.47464 0.07097 0.04530 ++ {0.0} {} 2.21345973015 0.6252 0 {} 0 0 0 30 {} 7.13452 0.01998 0.05125 ++ {0.0} {} {} 120.04870 0.24022 0.53482 ++ {0.0} {} -332.232513428 -17.1302 0 {} 0 0 0 31 {} 7.06746 0.01836 0.02623 ++ {0.0} {} {} 120.06281 0.31107 0.11232 ++ {0.0} {} -7.1237411499 -0.5162 0 {} 0 0 0 32 {} 7.02918 0.02060 0.04711 ++ {0.0} {} {} 120.05756 0.30077 0.54820 ++ {0.0} {} -89.5948410034 -3.7867 0 {} 0 0 0 33 {} 6.77996 0.02563 0.01114 ++ {0.0} {} {} 120.07516 0.38223 0.12102 ++ {0.0} {} -4.26847267151 -0.4976 0 {} 0 0 0 34 {} 7.10409 0.01836 0.02623 ++ {0.0} {} {} 120.01215 0.30878 0.54305 ++ {0.0} {} -72.8077697754 -3.7326 0 {} 0 0 0 35 {} 6.99623 0.01836 0.02623 ++ {0.0} {} {} 119.91957 0.55013 0.43705 ++ {0.0} {} -18.042388916 -0.6803 0 {} 0 0 0 36 {} 7.13711 0.01648 0.00238 ++ {0.0} {} {} 119.61936 0.07022 0.00517 ++ {0.0} {} 0.441994965076 0.4420 0 {} 0 0 0 37 {} 6.96192 0.02210 0.05192 ++ {0.0} {} {} 119.25622 0.30208 0.62514 ++ {0.0} {} -148.149642944 -7.1797 0 {} 0 0 0 38 {} 6.89755 0.01868 0.00850 ++ {0.0} {} {} 118.77754 0.11184 0.03781 ++ {0.0} {} -1.88126266003 -0.5123 0 {} 0 0 0 39 {} 6.87350 0.01135 0.01880 ++ {0.0} {} {} 118.73895 0.02896 0.01573 ++ {0.0} {} -2.97433304787 -0.5844 0 {} 0 0 0 40 {} 6.78864 0.02909 0.01504 ++ {0.0} {} {} 118.60227 0.06699 0.01718 ++ {0.0} {} -2.81862258911 -0.4883 0 {} 0 0 0 41 {} 6.89350 0.03643 0.11382 ++ {0.0} {} {} 118.41157 0.21755 0.46196 ++ {0.0} {} 402.63494873 8.0621 0 {} 0 0 0 42 {} 6.98931 0.02779 0.01944 ++ {0.0} {} {} 118.37201 0.38217 0.20682 ++ {0.0} {} 8.18501758575 0.5783 0 {} 0 0 0 43 {} 6.87398 0.04000 0.06369 ++ {0.0} {} {} 118.37859 0.25153 0.49826 ++ {0.0} {} 348.641021729 8.2866 0 {} 0 0 0 44 {} 6.64090 0.01657 0.01199 ++ {0.0} {} {} 118.37228 0.05557 0.03586 ++ {0.0} {} -2.20958924294 -0.6285 0 {} 0 0 0 45 {} 6.79391 0.07054 0.14612 ++ {0.0} {} {} 118.19854 0.27517 0.53356 ++ {0.0} {} 653.489929199 9.0129 0 {} 0 0 0 46 {} 6.89645 0.01887 0.00220 ++ {0.0} {} {} 118.05573 0.01775 0.00119 ++ {0.0} {} -0.869156956673 -0.4405 0 {} 0 0 0 47 {} 6.64033 0.02435 0.21582 ++ {0.0} {} {} 117.98716 0.30118 0.54999 ++ {0.0} {} 339.005004883 9.8871 0 {} 0 0 0 48 {} 6.59479 0.02360 0.03372 ++ {0.0} {} {} 118.00183 0.35431 0.44553 ++ {0.0} {} 35.7930755615 1.3068 0 {} 0 0 0 49 {} 6.55828 0.01893 0.03509 ++ {0.0} {} {} 118.00369 0.38208 0.35189 ++ {0.0} {} 20.685590744 0.7682 0 {} 0 0 0 50 {} 6.50735 0.01587 0.00945 ++ {0.0} {} {} 117.98962 0.38907 0.04171 ++ {0.0} {} 1.3154540062 0.4441 0 {} 0 0 0 51 {} 6.82617 0.02460 0.01091 ++ {0.0} {} {} 117.85410 0.06678 0.02044 ++ {0.0} {} -1.89801394939 -0.5027 0 {} 0 0 0 52 {} 6.64041 0.02142 0.02037 ++ {0.0} {} {} 117.61356 0.04901 0.04564 ++ {0.0} {} -4.33665847778 -0.7967 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 C-aromatic . 'not observed' 5580.357 Hz . . . 4.787 . . 31015 3 2 . . C 13 H-aromatic . 'not observed' 6034.487 Hz . . . 125.143 . . 31015 3 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_4 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_4 _Spectral_peak_list.Entry_ID 31015 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 11 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 C13 PV31_600_gChsqc_031821.nv 8389.26171875 10553.0634766 599.559020996 150.763000488 H1.L H1.P H1.W H1.B H1.E H1.J H1.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U vol int stat comment flag0 flag8 flag9 0 {} 4.21021 0.05690 0.05868 ++ {0.0} {} {} 69.84368 0.20971 0.21859 ++ {0.0} {} -349.691192627 -13.9901 0 {} 0 0 0 1 {} 4.26989 0.03836 0.02930 ++ {0.0} {} {} 65.08013 0.25763 0.19914 ++ {0.0} {} 132.955856323 10.0550 0 {} 0 0 0 2 {} 4.38340 0.03298 0.02074 ++ {0.0} {} {} 63.65526 0.28077 0.18889 ++ {0.0} {} 87.6748504639 9.1369 0 {} 0 0 0 3 {} 4.40486 0.03331 0.05168 ++ {0.0} {} {} 63.17453 0.26110 0.39502 ++ {0.0} {} 689.067626953 34.8865 0 {} 0 0 0 4 {} 4.36847 0.02840 0.02854 ++ {0.0} {} {} 61.81775 0.33311 0.33418 ++ {0.0} {} 269.019744873 13.3460 0 {} 0 0 0 5 {} 4.35898 0.03261 0.02984 ++ {0.0} {} {} 61.56546 0.17100 0.33291 ++ {0.0} {} 226.371887207 12.0031 0 {} 0 0 0 6 {} 4.27104 0.05269 0.05743 ++ {0.0} {} {} 61.37258 0.24383 0.26292 ++ {0.0} {} 358.214477539 14.7451 0 {} 0 0 0 7 {} 4.20593 0.04338 0.02688 ++ {0.0} {} {} 60.70427 0.27344 0.17598 ++ {0.0} {} 105.583511353 8.9006 0 {} 0 0 0 8 {} 4.31130 0.05006 0.01104 ++ {0.0} {} {} 60.46463 0.22915 0.02405 ++ {0.0} {} 39.8905563354 6.9645 0 {} 0 0 0 9 {} 4.25762 0.04878 0.02377 ++ {0.0} {} {} 60.26436 0.23825 0.09253 ++ {0.0} {} 59.8838119507 8.0612 0 {} 0 0 0 10 {} 3.92591 0.03900 0.03402 ++ {0.0} {} {} 60.31311 0.25961 0.22519 ++ {0.0} {} 180.499816895 11.3526 0 {} 0 0 0 11 {} 3.89275 0.04122 0.01558 ++ {0.0} {} {} 59.82100 0.26472 0.09316 ++ {0.0} {} 56.6440467834 7.4562 0 {} 0 0 0 12 {} 4.11769 0.04388 0.04490 ++ {0.0} {} {} 59.52832 0.25387 0.25981 ++ {0.0} {} 284.090911865 13.6805 0 {} 0 0 0 13 {} 4.31166 0.04783 0.01961 ++ {0.0} {} {} 59.45517 0.24441 0.07214 ++ {0.0} {} 54.7355918884 7.5802 0 {} 0 0 0 14 {} 4.00832 0.02579 0.04768 ++ {0.0} {} {} 59.31549 0.27097 0.21883 ++ {0.0} {} 238.156265259 10.8087 0 {} 0 0 0 15 {} 4.07527 0.04957 0.05433 ++ {0.0} {} {} 59.26391 0.36112 0.38619 ++ {0.0} {} 551.356384277 14.8610 0 {} 0 0 0 16 {} 4.20184 0.04230 0.03950 ++ {0.0} {} {} 59.14062 0.25630 0.24054 ++ {0.0} {} 234.385543823 12.2026 0 {} 0 0 0 17 {} 3.99720 0.04982 0.05292 ++ {0.0} {} {} 58.72335 0.33916 0.35663 ++ {0.0} {} 496.456054687 14.3736 0 {} 0 0 0 18 {} 3.84555 0.04343 0.03054 ++ {0.0} {} {} 58.74244 0.24793 0.17003 ++ {0.0} {} 110.008956909 9.4635 0 {} 0 0 0 19 {} 4.20936 0.04314 0.03215 ++ {0.0} {} {} 58.65783 0.26848 0.20381 ++ {0.0} {} 133.582061768 9.9603 0 {} 0 0 0 20 {} 3.96948 0.04908 0.04957 ++ {0.0} {} {} 58.52340 0.33773 0.34129 ++ {0.0} {} 433.116455078 13.4565 0 {} 0 0 0 21 {} 4.15310 0.04510 0.02658 ++ {0.0} {} {} 58.36899 0.13335 0.17609 ++ {0.0} {} 134.438049316 8.7033 0 {} 0 0 0 22 {} 4.58433 0.05275 0.04057 ++ {0.0} {} {} 58.25462 0.31227 0.23751 ++ {0.0} {} 237.229232788 10.2132 0 {} 0 0 0 23 {} 4.11790 0.04575 0.04354 ++ {0.0} {} {} 58.08725 0.14045 0.29472 ++ {0.0} {} 364.928741455 12.6195 0 {} 0 0 0 24 {} 4.11158 0.02126 0.04398 ++ {0.0} {} {} 57.79985 0.13461 0.27116 ++ {0.0} {} 299.892852783 12.1362 0 {} 0 0 0 25 {} 4.16006 0.02630 0.03758 ++ {0.0} {} {} 57.60824 0.41919 0.51766 ++ {0.0} {} 639.859191895 16.1396 0 {} 0 0 0 26 {} 4.20748 0.04567 0.09124 ++ {0.0} {} {} 57.39996 0.68525 0.81631 ++ {0.0} {} 3083.45532227 35.3852 0 {} 0 0 0 27 {} 4.09853 0.04023 0.01645 ++ {0.0} {} {} 57.45163 0.11039 0.06830 ++ {0.0} {} 41.8925437927 7.5464 0 {} 0 0 0 28 {} 4.47584 0.04723 0.03954 ++ {0.0} {} {} 57.37139 0.27124 0.22326 ++ {0.0} {} 199.779190063 10.8136 0 {} 0 0 0 29 {} 4.39004 0.03434 0.05125 ++ {0.0} {} {} 56.92485 0.25008 0.37300 ++ {0.0} {} 551.669677734 26.4803 0 {} 0 0 0 30 {} 4.23738 0.05945 0.15259 ++ {0.0} {} {} 56.90304 0.36844 0.52635 ++ {0.0} {} 4080.34277344 48.3218 0 {} 0 0 0 31 {} 4.25054 0.04282 0.12776 ++ {0.0} {} {} 56.55618 0.31912 0.82712 ++ {0.0} {} 5398.45556641 68.7376 0 {} 0 0 0 32 {} 3.85465 0.04471 0.02807 ++ {0.0} {} {} 56.20755 0.27948 0.18540 ++ {0.0} {} 130.077972412 9.1293 0 {} 0 0 0 33 {} 4.59326 0.03902 0.06457 ++ {0.0} {} {} 56.11318 0.26161 0.41331 ++ {0.0} {} 787.781005859 33.8374 0 {} 0 0 0 34 {} 4.37040 0.03925 0.06532 ++ {0.0} {} {} 56.02581 0.26317 0.37596 ++ {0.0} {} 1537.88012695 54.1463 0 {} 0 0 0 35 {} 4.07040 0.04279 0.03588 ++ {0.0} {} {} 55.85670 0.27053 0.22827 ++ {0.0} {} 197.745574951 10.9150 0 {} 0 0 0 36 {} 4.36714 0.03946 0.06894 ++ {0.0} {} {} 55.70502 0.26317 0.37596 ++ {0.0} {} 1420.97827148 44.1156 0 {} 0 0 0 37 {} 4.29087 0.04347 0.05737 ++ {0.0} {} {} 55.57244 0.39642 0.51152 ++ {0.0} {} 832.04486084 21.0941 0 {} 0 0 0 38 {} 4.56594 0.03645 0.00837 ++ {0.0} {} {} 54.43970 0.37059 0.07512 ++ {0.0} {} 27.9406452179 7.2027 0 {} 0 0 0 39 {} 4.59846 0.03868 0.05596 ++ {0.0} {} {} 54.06930 0.27790 0.40343 ++ {0.0} {} 726.988586426 29.7425 0 {} 0 0 0 40 {} 4.79119 0.03985 0.02662 ++ {0.0} {} {} 54.03341 0.23874 0.16354 ++ {0.0} {} 139.083572388 9.4979 0 {} 0 0 0 41 {} 4.86010 0.03275 0.02621 ++ {0.0} {} {} 52.85379 0.28475 0.23569 ++ {0.0} {} 147.128921509 10.7318 0 {} 0 0 0 42 {} 4.77327 0.04409 0.03387 ++ {0.0} {} {} 52.37264 0.26004 0.20638 ++ {0.0} {} 162.994140625 10.2763 0 {} 0 0 0 43 {} 3.86828 0.06858 0.04287 ++ {0.0} {} {} 50.93054 0.39692 0.26589 ++ {0.0} {} 238.973937988 8.7345 0 {} 0 0 0 44 {} 3.76665 0.03913 0.04817 ++ {0.0} {} {} 50.60949 0.23650 0.28870 ++ {0.0} {} 400.55557251 18.5613 0 {} 0 0 0 45 {} 3.61402 0.04198 0.05336 ++ {0.0} {} {} 50.60614 0.24377 0.30922 ++ {0.0} {} 421.718414307 19.9618 0 {} 0 0 0 46 {} 3.97307 0.04848 0.04902 ++ {0.0} {} {} 45.74396 0.15121 0.33521 ++ {0.0} {} -340.506317139 -13.4158 0 {} 0 0 0 47 {} 3.98325 0.05442 0.03636 ++ {0.0} {} {} 45.38051 0.17829 0.28738 ++ {0.0} {} -230.630783081 -9.2494 0 {} 0 0 0 48 {} 3.84526 0.03168 0.06374 ++ {0.0} {} {} 43.73435 0.28052 0.51374 ++ {0.0} {} -1326.85180664 -58.0160 0 {} 0 0 0 49 {} 3.19047 0.05659 0.12768 ++ {0.0} {} {} 43.38916 0.25544 0.57282 ++ {0.0} {} 5169.20947266 119.4678 0 {} 0 0 0 50 {} 3.01114 0.04426 0.06764 ++ {0.0} {} {} 42.60633 0.25304 0.37596 ++ {0.0} {} 862.232971191 24.6114 0 {} 0 0 0 51 {} 1.68238 0.05544 0.04040 ++ {0.0} {} {} 42.53828 0.23629 0.17481 ++ {0.0} {} -154.969451904 -9.8087 0 {} 0 0 0 52 {} 1.58050 0.04932 0.04125 ++ {0.0} {} {} 42.53537 0.25356 0.21635 ++ {0.0} {} -204.283828735 -11.0509 0 {} 0 0 0 53 {} 2.68034 0.03425 0.04847 ++ {0.0} {} {} 42.27695 0.21578 0.30919 ++ {0.0} {} 657.520385742 27.8699 0 {} 0 0 0 54 {} 2.53927 0.04684 0.06529 ++ {0.0} {} {} 42.27331 0.22392 0.32852 ++ {0.0} {} 780.255493164 28.7366 0 {} 0 0 0 55 {} 2.98274 0.06614 0.15917 ++ {0.0} {} {} 42.16484 0.25884 0.52220 ++ {0.0} {} 9561.52050781 235.0494 0 {} 0 0 0 56 {} 2.99045 0.07110 0.06619 ++ {0.0} {} {} 41.83771 0.06497 0.12763 ++ {0.0} {} -204.928421021 -11.9823 0 {} 0 0 0 57 {} 2.98529 0.08370 0.03824 ++ {0.0} {} {} 41.61703 0.15193 0.21704 ++ {0.0} {} -181.253036499 -7.9063 0 {} 0 0 0 58 {} 2.70077 0.04924 0.04568 ++ {0.0} {} {} 41.07848 0.31982 0.30285 ++ {0.0} {} 307.003173828 12.5015 0 {} 0 0 0 59 {} 2.77316 0.08208 0.01503 ++ {0.0} {} {} 40.84358 0.25527 0.03242 ++ {0.0} {} 40.2141456604 7.0012 0 {} 0 0 0 60 {} 2.30735 0.07709 0.10666 ++ {0.0} {} {} 37.19786 0.30662 0.43938 ++ {0.0} {} 1129.68139648 21.6039 0 {} 0 0 0 61 {} 2.55777 0.05370 0.02876 ++ {0.0} {} {} 36.70221 0.25236 0.13749 ++ {0.0} {} 121.190414429 8.4584 0 {} 0 0 0 62 {} 2.41096 0.02151 0.07218 ++ {0.0} {} {} 36.42173 0.30032 0.46508 ++ {0.0} {} 1065.79223633 33.2514 0 {} 0 0 0 63 {} 2.28785 0.07855 0.22131 ++ {0.0} {} {} 36.41257 0.36167 0.72752 ++ {0.0} {} 10696.2119141 113.8103 0 {} 0 0 0 64 {} 2.34783 0.05750 0.06495 ++ {0.0} {} {} 35.88410 0.23461 0.26106 ++ {0.0} {} 435.455566406 15.7378 0 {} 0 0 0 65 {} 2.55502 0.07263 0.07766 ++ {0.0} {} {} 34.33720 0.24853 0.26588 ++ {0.0} {} 584.520141602 14.6240 0 {} 0 0 0 66 {} 2.36275 0.08061 0.14815 ++ {0.0} {} {} 33.85250 0.29164 0.52417 ++ {0.0} {} 4297.20898437 75.4436 0 {} 0 0 0 67 {} 2.20996 0.07484 0.08343 ++ {0.0} {} {} 33.78765 0.27906 0.31484 ++ {0.0} {} 598.309875488 16.0484 0 {} 0 0 0 68 {} 2.45894 0.04820 0.09163 ++ {0.0} {} {} 33.59955 0.21778 0.37410 ++ {0.0} {} 1470.85327148 48.1164 0 {} 0 0 0 69 {} 1.86274 0.02828 0.06587 ++ {0.0} {} {} 33.28867 0.28475 0.30025 ++ {0.0} {} -476.376831055 -14.2760 0 {} 0 0 0 70 {} 1.80202 0.05787 0.08267 ++ {0.0} {} {} 33.27266 0.26694 0.28853 ++ {0.0} {} -636.590148926 -14.6883 0 {} 0 0 0 71 {} 2.25359 0.05601 0.03065 ++ {0.0} {} {} 33.00893 0.22274 0.07758 ++ {0.0} {} 69.0512619019 7.7774 0 {} 0 0 0 72 {} 1.95053 0.05910 0.06709 ++ {0.0} {} {} 32.72769 0.24666 0.27718 ++ {0.0} {} -488.865020752 -15.5990 0 {} 0 0 0 73 {} 1.76714 0.03513 0.05256 ++ {0.0} {} {} 32.76372 0.17590 0.25950 ++ {0.0} {} -302.38760376 -9.1124 0 {} 0 0 0 74 {} 1.63700 0.06009 0.03032 ++ {0.0} {} {} 32.76016 0.26940 0.13525 ++ {0.0} {} -117.438690186 -8.1462 0 {} 0 0 0 75 {} 1.84621 0.04982 0.03516 ++ {0.0} {} {} 32.47122 0.35793 0.24979 ++ {0.0} {} -204.844406128 -9.7940 0 {} 0 0 0 76 {} 2.27117 0.05804 0.05965 ++ {0.0} {} {} 32.12368 0.25788 0.26469 ++ {0.0} {} -376.995910645 -13.7623 0 {} 0 0 0 77 {} 1.80146 0.05106 0.04099 ++ {0.0} {} {} 32.12082 0.23911 0.18937 ++ {0.0} {} -191.856414795 -10.4949 0 {} 0 0 0 78 {} 2.31551 0.04333 0.00948 ++ {0.0} {} {} 31.36649 0.19552 0.02029 ++ {0.0} {} 19.9365978241 6.9615 0 {} 0 0 0 79 {} 1.84720 0.04873 0.05656 ++ {0.0} {} {} 31.34593 0.21276 0.25004 ++ {0.0} {} -415.982208252 -16.7351 0 {} 0 0 0 80 {} 1.70318 0.05508 0.06669 ++ {0.0} {} {} 31.34255 0.23475 0.29023 ++ {0.0} {} -538.546020508 -18.3169 0 {} 0 0 0 81 {} 1.89211 0.06873 0.05785 ++ {0.0} {} {} 30.66062 0.25948 0.21429 ++ {0.0} {} -288.766815186 -11.0343 0 {} 0 0 0 82 {} 1.80192 0.07438 0.04616 ++ {0.0} {} {} 30.62883 0.15745 0.21597 ++ {0.0} {} -258.762969971 -8.9607 0 {} 0 0 0 83 {} 3.13513 0.03905 0.05384 ++ {0.0} {} {} 30.35351 0.37176 0.50401 ++ {0.0} {} 716.165710449 22.3503 0 {} 0 0 0 84 {} 2.04442 0.08700 0.12429 ++ {0.0} {} {} 30.22965 0.34319 0.68774 ++ {0.0} {} -3675.13916016 -45.6652 0 {} 0 0 0 85 {} 1.96573 0.06550 0.09357 ++ {0.0} {} {} 30.23315 0.35373 0.65874 ++ {0.0} {} -2603.88964844 -39.5158 0 {} 0 0 0 86 {} 1.83128 0.05766 0.07647 ++ {0.0} {} {} 30.23654 0.23436 0.29795 ++ {0.0} {} -596.79486084 -20.8016 0 {} 0 0 0 87 {} 1.74104 0.06037 0.06392 ++ {0.0} {} {} 30.23790 0.31181 0.33348 ++ {0.0} {} -478.442260742 -14.0842 0 {} 0 0 0 88 {} 2.06851 0.03683 0.05261 ++ {0.0} {} {} 29.81319 0.26317 0.37596 ++ {0.0} {} -719.317077637 -16.4917 0 {} 0 0 0 89 {} 2.01745 0.06712 0.10318 ++ {0.0} {} {} 29.79800 0.16956 0.46516 ++ {0.0} {} -1565.94116211 -22.3244 0 {} 0 0 0 90 {} 2.11031 0.09263 0.16346 ++ {0.0} {} {} 29.20296 0.29750 0.41379 ++ {0.0} {} -1886.22875977 -27.2285 0 {} 0 0 0 91 {} 1.97215 0.02470 0.04821 ++ {0.0} {} {} 29.21485 0.11447 0.21728 ++ {0.0} {} -246.766220093 -11.1788 0 {} 0 0 0 92 {} 1.66731 0.07203 0.12329 ++ {0.0} {} {} 29.12753 0.42635 0.73906 ++ {0.0} {} -5058.90429687 -65.7017 0 {} 0 0 0 93 {} 2.13935 0.03350 0.07928 ++ {0.0} {} {} 28.13481 0.22366 0.24435 ++ {0.0} {} -524.772216797 -14.8080 0 {} 0 0 0 94 {} 2.06769 0.02773 0.06881 ++ {0.0} {} {} 28.10054 0.25044 0.27682 ++ {0.0} {} -473.329101562 -15.5354 0 {} 0 0 0 95 {} 1.99334 0.02881 0.02150 ++ {0.0} {} {} 28.12247 0.22882 0.03976 ++ {0.0} {} -52.2446556091 -7.1725 0 {} 0 0 0 96 {} 1.98484 0.04775 0.06954 ++ {0.0} {} {} 27.36845 0.22105 0.30584 ++ {0.0} {} -660.319824219 -26.1462 0 {} 0 0 0 97 {} 1.68173 0.08562 0.09977 ++ {0.0} {} {} 27.28264 0.26035 0.31439 ++ {0.0} {} -790.811096191 -17.8971 0 {} 0 0 0 98 {} 1.63120 0.06652 0.07803 ++ {0.0} {} {} 27.16055 0.25488 0.36411 ++ {0.0} {} -803.499145508 -16.6392 0 {} 0 0 0 99 {} 1.66089 0.04735 0.06764 ++ {0.0} {} {} 26.86014 0.21953 0.26886 ++ {0.0} {} -568.027038574 -19.2719 0 {} 0 0 0 100 {} 1.59152 0.04587 0.07709 ++ {0.0} {} {} 26.82565 0.21703 0.34828 ++ {0.0} {} -1133.8684082 -39.9254 0 {} 0 0 0 101 {} 0.91481 0.03111 0.04498 ++ {0.0} {} {} 25.69657 0.26324 0.37345 ++ {0.0} {} 469.884094238 25.7103 0 {} 0 0 0 102 {} 1.50419 0.03241 0.01802 ++ {0.0} {} {} 25.49032 0.12143 0.01658 ++ {0.0} {} -26.3418922424 -6.7999 0 {} 0 0 0 103 {} 1.52054 0.03447 0.05489 ++ {0.0} {} {} 25.12950 0.24893 0.14427 ++ {0.0} {} -251.960159302 -9.3469 0 {} 0 0 0 104 {} 0.92122 0.03131 0.06099 ++ {0.0} {} {} 24.99160 0.21002 0.39028 ++ {0.0} {} 1323.19335937 69.2159 0 {} 0 0 0 105 {} 2.01315 0.02966 0.04225 ++ {0.0} {} {} 24.91865 0.20785 0.27358 ++ {0.0} {} -328.806976318 -21.5457 0 {} 0 0 0 106 {} 2.06363 0.02727 0.04272 ++ {0.0} {} {} 24.79762 0.32355 0.49262 ++ {0.0} {} -753.055297852 -34.1598 0 {} 0 0 0 107 {} 1.44478 0.07124 0.10525 ++ {0.0} {} {} 24.79564 0.32684 0.55557 ++ {0.0} {} -2278.51489258 -35.7756 0 {} 0 0 0 108 {} 1.23036 0.04772 0.05311 ++ {0.0} {} {} 24.74060 0.31321 0.18015 ++ {0.0} {} -190.629669189 -8.5119 0 {} 0 0 0 109 {} 0.96865 0.03211 0.05013 ++ {0.0} {} {} 24.46277 0.23739 0.35845 ++ {0.0} {} 576.610046387 31.1271 0 {} 0 0 0 110 {} 0.86990 0.02512 0.05361 ++ {0.0} {} {} 23.44916 0.28483 0.50340 ++ {0.0} {} 1460.28417969 75.0359 0 {} 0 0 0 111 {} 2.20702 0.03251 0.03633 ++ {0.0} {} {} 23.23861 0.25355 0.27992 ++ {0.0} {} -257.207366943 -15.5144 0 {} 0 0 0 112 {} 1.22350 0.03080 0.07848 ++ {0.0} {} {} 21.86321 0.21906 0.36728 ++ {0.0} {} 1129.4855957 49.8789 0 {} 0 0 0 113 {} 1.18499 0.01678 0.04568 ++ {0.0} {} {} 21.75318 0.23674 0.33305 ++ {0.0} {} 525.367980957 27.5422 0 {} 0 0 0 114 {} 0.90027 0.03225 0.04717 ++ {0.0} {} {} 21.19908 0.29053 0.40936 ++ {0.0} {} 536.38861084 24.9723 0 {} 0 0 0 115 {} 0.91768 0.02819 0.03668 ++ {0.0} {} {} 20.77185 0.28581 0.37024 ++ {0.0} {} 320.869689941 18.4252 0 {} 0 0 0 116 {} 0.69355 0.02557 0.04622 ++ {0.0} {} {} 20.81754 0.21136 0.36894 ++ {0.0} {} 891.22869873 52.5772 0 {} 0 0 0 117 {} 1.44613 0.03056 0.02976 ++ {0.0} {} {} 19.40628 0.32586 0.31729 ++ {0.0} {} 215.008850098 12.8822 0 {} 0 0 0 118 {} 0.78202 0.02895 0.04959 ++ {0.0} {} {} 18.72058 0.24543 0.39352 ++ {0.0} {} 709.213195801 42.5007 0 {} 0 0 0 119 {} 1.04372 0.03161 0.04075 ++ {0.0} {} {} 18.23414 0.20235 0.26093 ++ {0.0} {} 307.252044678 20.3258 0 {} 0 0 0 120 {} 1.57922 0.02976 0.05000 ++ {0.0} {} {} 18.06977 0.23126 0.36572 ++ {0.0} {} 667.633911133 38.3847 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . 'not observed' 4194.631 Hz . . . 4.773 . . 31015 4 2 . . N 15 HN . 'not observed' 1800 Hz . . . 119.147 . . 31015 4 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_5 _Spectral_peak_list.Entry_ID 31015 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '3D 1H-15N NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details ; Accessed via the Ponderosa Web client Automatic NOE assignments via CYANA. Structure calculation and refinement via simulated annealing carried out using X-PLOR NIH. Lee W, Stark JL, Markley JL. (2014) PONDEROSA-C/S: Client-server based software package for automated protein 3D structure determination. Journal of Biomolecular NMR 60(2-3):73-5. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 C13 N15 PV31_ccctocsy_nnh_S_031821.nv 3002.60205078 9650.18066406 1458.28405762 599.559020996 150.766998291 60.7599983215 H1.L H1.P H1.W H1.B H1.E H1.J H1.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {} 7.93796 0.01932 0.05197 ++ {0.0} {} {} 74.39242 0.71881 0.83834 ++ {0.0} {} {} 130.80299 1.05100 1.19436 ++ {0.0} {} 4.47510004044 0.0762 0 {} 0 0 0 1 {} 7.90294 0.01578 0.02255 ++ {0.0} {} {} 74.41936 0.86549 0.82720 ++ {0.0} {} {} 130.74434 1.16185 1.11670 ++ {0.0} {} 1.58661735058 0.0529 0 {} 0 0 0 2 {} 7.93689 0.04312 0.05339 ++ {0.0} {} {} 11.89023 0.71881 0.83313 ++ {0.0} {} {} 130.74266 1.07400 1.19552 ++ {0.0} {} 4.5490655899 0.0751 0 {} 0 0 0 3 {} 8.04119 0.10311 0.07846 ++ {0.0} {} {} 74.40490 0.70142 0.52492 ++ {0.0} {} {} 130.07860 0.47752 0.29766 ++ {0.0} {} 1.54551446438 0.0415 0 {} 0 0 0 4 {} 8.04956 0.04078 0.05679 ++ {0.0} {} {} 11.91286 0.71696 0.47246 ++ {0.0} {} {} 130.07036 0.45148 0.24676 ++ {0.0} {} 0.776243686676 0.0393 0 {} 0 0 0 5 {} 8.00709 0.02566 0.03230 ++ {0.0} {} {} 11.89228 0.80172 0.55072 ++ {0.0} {} {} 130.16277 0.43922 0.23650 ++ {0.0} {} 0.784337520599 0.0391 0 {} 0 0 0 6 {} 8.05372 0.03102 0.05335 ++ {0.0} {} {} 55.43195 0.79477 1.36172 ++ {0.0} {} {} 127.33060 0.56607 1.23366 ++ {0.0} {} 8.90421485901 0.2855 0 {} 0 0 0 7 {} 8.05382 0.03027 0.07103 ++ {0.0} {} {} 43.13728 0.76016 1.44558 ++ {0.0} {} {} 127.33649 0.57700 1.41093 ++ {0.0} {} 20.4774036407 0.7469 0 {} 0 0 0 8 {} 8.05408 0.02936 0.05175 ++ {0.0} {} {} 31.13136 0.84297 1.41929 ++ {0.0} {} {} 127.33522 0.56742 1.21121 ++ {0.0} {} 7.5953669548 0.2547 0 {} 0 0 0 9 {} 8.05417 0.02877 0.03590 ++ {0.0} {} {} 26.52486 0.81280 1.08234 ++ {0.0} {} {} 127.32066 0.58750 0.79958 ++ {0.0} {} 2.85020112991 0.0894 0 {} 0 0 0 10 {} 8.03050 0.02844 0.03918 ++ {0.0} {} {} 36.21967 0.77490 1.01909 ++ {0.0} {} {} 126.96633 0.63409 0.90038 ++ {0.0} {} 2.61947154999 0.0899 0 {} 0 0 0 11 {} 8.35577 0.03305 0.00701 ++ {0.0} {} {} 55.65816 0.99062 0.27759 ++ {0.0} {} {} 125.77550 0.52501 0.09136 ++ {0.0} {} 0.106698930264 0.0313 0 {} 0 0 0 12 {} 8.35404 0.03175 0.03777 ++ {0.0} {} {} 32.79511 0.69119 0.83646 ++ {0.0} {} {} 125.77299 0.49202 0.60868 ++ {0.0} {} 1.88790118694 0.0749 0 {} 0 0 0 13 {} 8.23678 0.02705 0.03894 ++ {0.0} {} {} 33.58488 0.83758 1.18448 ++ {0.0} {} {} 125.15282 0.66805 1.01287 ++ {0.0} {} 2.88719201088 0.1060 0 {} 0 0 0 14 {} 6.08465 0.00818 0.00145 ++ {0.0} {} {} 18.19089 0.87313 0.18667 ++ {0.0} {} {} 124.78178 0.69141 0.12246 ++ {0.0} {} 0.0594163648784 0.0313 0 {} 0 0 0 15 {} 8.31925 0.04733 0.00846 ++ {0.0} {} {} 21.47184 0.76813 0.18536 ++ {0.0} {} {} 124.46205 0.55475 0.12357 ++ {0.0} {} 0.123079761863 0.0321 0 {} 0 0 0 16 {} 8.21591 0.05435 0.09607 ++ {0.0} {} {} 30.11891 0.85495 1.31929 ++ {0.0} {} {} 123.55823 0.54054 0.96638 ++ {0.0} {} 10.2578611374 0.1559 0 {} 0 0 0 17 {} 7.74331 0.02616 0.02437 ++ {0.0} {} {} 58.98190 0.74965 0.69796 ++ {0.0} {} {} 122.92351 0.68668 0.63142 ++ {0.0} {} 1.110481143 0.0529 0 {} 0 0 0 18 {} 8.17529 0.04619 0.06453 ++ {0.0} {} {} 56.26073 0.70036 1.09243 ++ {0.0} {} {} 122.90068 0.72297 1.21408 ++ {0.0} {} 7.1442990303 0.1498 0 {} 0 0 0 19 {} 8.03471 0.02104 0.00204 ++ {0.0} {} {} 38.59592 0.79195 0.07548 ++ {0.0} {} {} 122.79510 0.57505 0.04891 ++ {0.0} {} 0.0298326052725 0.0298 0 {} 0 0 0 20 {} 7.74152 0.03492 0.04988 ++ {0.0} {} {} 37.00870 0.65753 0.96244 ++ {0.0} {} {} 122.93343 0.65108 1.05607 ++ {0.0} {} 3.55895543098 0.1146 0 {} 0 0 0 21 {} 8.17360 0.03374 0.06755 ++ {0.0} {} {} 36.10548 0.79835 1.41124 ++ {0.0} {} {} 122.88814 0.70789 1.36666 ++ {0.0} {} 15.9432621002 0.3667 0 {} 0 0 0 22 {} 7.74482 0.03134 0.01793 ++ {0.0} {} {} 28.96156 0.74544 0.35322 ++ {0.0} {} {} 122.97009 0.62156 0.27838 ++ {0.0} {} 0.427976280451 0.0368 0 {} 0 0 0 23 {} 8.37450 0.01694 0.00711 ++ {0.0} {} {} 55.63504 0.86266 0.52390 ++ {0.0} {} {} 122.56240 0.72713 0.30845 ++ {0.0} {} 0.268832862377 0.0363 0 {} 0 0 0 24 {} 8.37313 0.03245 0.04442 ++ {0.0} {} {} 33.64580 0.82574 1.10438 ++ {0.0} {} {} 122.55685 0.73411 1.19246 ++ {0.0} {} 4.24321460724 0.1010 0 {} 0 0 0 25 {} 8.06109 0.03808 0.05616 ++ {0.0} {} {} 56.67676 0.81001 1.23994 ++ {0.0} {} {} 122.12680 0.78815 1.31020 ++ {0.0} {} 7.20209503174 0.1582 0 {} 0 0 0 26 {} 8.06179 0.03880 0.06950 ++ {0.0} {} {} 36.11180 0.81500 1.47322 ++ {0.0} {} {} 122.13466 0.77772 1.47787 ++ {0.0} {} 19.4222583771 0.3757 0 {} 0 0 0 27 {} 8.06129 0.03366 0.03380 ++ {0.0} {} {} 29.89926 0.83848 0.84119 ++ {0.0} {} {} 122.13768 0.86238 0.86636 ++ {0.0} {} 1.57135641575 0.0574 0 {} 0 0 0 28 {} 8.55672 0.03087 0.02844 ++ {0.0} {} {} 39.28333 0.65705 0.60875 ++ {0.0} {} {} 121.89024 0.55138 0.50864 ++ {0.0} {} 1.34071159363 0.0530 0 {} 0 0 0 29 {} 8.30032 0.04759 0.04796 ++ {0.0} {} {} 38.62523 0.80861 0.81401 ++ {0.0} {} {} 121.60828 0.51914 0.52413 ++ {0.0} {} 2.0816655159 0.0577 0 {} 0 0 0 30 {} 8.24584 0.02808 0.02660 ++ {0.0} {} {} 58.48109 0.71048 0.67028 ++ {0.0} {} {} 121.22327 0.49172 0.45876 ++ {0.0} {} 1.19947266579 0.0535 0 {} 0 0 0 31 {} 7.97487 0.02719 0.01837 ++ {0.0} {} {} 57.38795 0.88462 0.67092 ++ {0.0} {} {} 121.31666 0.49234 0.32403 ++ {0.0} {} 0.618708968163 0.0426 0 {} 0 0 0 32 {} 8.28933 0.01420 0.04802 ++ {0.0} {} {} 56.38770 0.86890 1.24596 ++ {0.0} {} {} 121.31681 0.55989 0.86306 ++ {0.0} {} 4.9879283905 0.1152 0 {} 0 0 0 33 {} 8.66481 0.03850 0.04560 ++ {0.0} {} {} 43.09939 0.74949 0.85193 ++ {0.0} {} {} 121.42226 0.74127 0.87569 ++ {0.0} {} 2.35959935188 0.0693 0 {} 0 0 0 34 {} 7.97499 0.02923 0.04292 ++ {0.0} {} {} 36.32847 0.78661 1.12702 ++ {0.0} {} {} 121.31007 0.55409 0.84961 ++ {0.0} {} 3.64943957329 0.1157 0 {} 0 0 0 35 {} 8.63468 0.02618 0.02786 ++ {0.0} {} {} 34.39206 0.79056 0.83370 ++ {0.0} {} {} 121.30387 0.56487 0.60956 ++ {0.0} {} 1.42888343334 0.0620 0 {} 0 0 0 36 {} 8.33534 0.03683 0.05261 ++ {0.0} {} {} 33.68159 0.82672 1.27470 ++ {0.0} {} {} 121.43265 0.67374 1.22377 ++ {0.0} {} 8.09294509888 0.1755 0 {} 0 0 0 37 {} 8.28899 0.04142 0.07515 ++ {0.0} {} {} 33.65611 0.86125 1.45299 ++ {0.0} {} {} 121.31171 0.56815 1.31788 ++ {0.0} {} 17.3373374939 0.3210 0 {} 0 0 0 38 {} 8.24679 0.03683 0.05261 ++ {0.0} {} {} 33.41011 0.87491 1.36464 ++ {0.0} {} {} 121.21520 0.51772 0.99482 ++ {0.0} {} 10.006775856 0.1704 0 {} 0 0 0 39 {} 8.29213 0.02560 0.02291 ++ {0.0} {} {} 28.92516 0.77414 0.70916 ++ {0.0} {} {} 121.32303 0.56719 0.49833 ++ {0.0} {} 0.828891575336 0.0509 0 {} 0 0 0 40 {} 8.24644 0.02447 0.01099 ++ {0.0} {} {} 27.90316 0.79222 0.40567 ++ {0.0} {} {} 121.22369 0.50885 0.19791 ++ {0.0} {} 0.454283893108 0.0355 0 {} 0 0 0 41 {} 8.15289 0.02149 0.02108 ++ {0.0} {} {} 58.43780 0.78056 0.76548 ++ {0.0} {} {} 120.96043 0.57292 0.56002 ++ {0.0} {} 1.06697440147 0.0559 0 {} 0 0 0 42 {} 8.35741 0.04735 0.06764 ++ {0.0} {} {} 56.92085 0.88962 1.19490 ++ {0.0} {} {} 121.01839 0.75337 1.07458 ++ {0.0} {} 6.96478700638 0.0974 0 {} 0 0 0 43 {} 8.49528 0.02667 0.02521 ++ {0.0} {} {} 56.52513 0.69997 0.66593 ++ {0.0} {} {} 121.05685 0.71728 0.68060 ++ {0.0} {} 1.18655884266 0.0543 0 {} 0 0 0 44 {} 8.49308 0.03017 0.05016 ++ {0.0} {} {} 43.12505 0.75709 1.16694 ++ {0.0} {} {} 121.04281 0.70658 1.20995 ++ {0.0} {} 4.80365228653 0.1617 0 {} 0 0 0 45 {} 8.14629 0.02800 0.00456 ++ {0.0} {} {} 41.94877 0.77080 0.16652 ++ {0.0} {} {} 121.10635 0.64786 0.12622 ++ {0.0} {} 0.116125017405 0.0316 0 {} 0 0 0 46 {} 8.30446 0.04386 0.05064 ++ {0.0} {} {} 41.08567 0.80713 0.95676 ++ {0.0} {} {} 120.99151 0.65928 0.80439 ++ {0.0} {} 3.09103417397 0.0733 0 {} 0 0 0 47 {} 7.97829 0.04101 0.05006 ++ {0.0} {} {} 38.32031 0.76896 0.92766 ++ {0.0} {} {} 121.04733 0.71062 0.88954 ++ {0.0} {} 3.24427580833 0.0751 0 {} 0 0 0 48 {} 8.35690 0.03683 0.05261 ++ {0.0} {} {} 36.18622 0.78336 1.31385 ++ {0.0} {} {} 121.04377 0.81672 1.51819 ++ {0.0} {} 14.5175600052 0.2494 0 {} 0 0 0 49 {} 8.15420 0.03218 0.05731 ++ {0.0} {} {} 33.33848 0.84798 1.27511 ++ {0.0} {} {} 120.96393 0.57363 1.05225 ++ {0.0} {} 5.67268228531 0.1446 0 {} 0 0 0 50 {} 8.49653 0.02843 0.01824 ++ {0.0} {} {} 30.43411 0.80261 0.55690 ++ {0.0} {} {} 121.07082 0.67892 0.40842 ++ {0.0} {} 0.587244510651 0.0409 0 {} 0 0 0 51 {} 8.35970 0.01243 0.01573 ++ {0.0} {} {} 29.98018 0.75094 0.29053 ++ {0.0} {} {} 121.02042 0.73708 0.28124 ++ {0.0} {} 0.191580548882 0.0353 0 {} 0 0 0 52 {} 8.31581 0.01404 0.02782 ++ {0.0} {} {} 30.01318 0.71824 0.63765 ++ {0.0} {} {} 120.85911 0.51518 0.45909 ++ {0.0} {} 1.35649204254 0.0515 0 {} 0 0 0 53 {} 8.15377 0.02337 0.01834 ++ {0.0} {} {} 27.88877 0.78571 0.62776 ++ {0.0} {} {} 120.95760 0.51787 0.36895 ++ {0.0} {} 0.613455235958 0.0444 0 {} 0 0 0 54 {} 8.18326 0.02774 0.03154 ++ {0.0} {} {} 60.05127 0.72999 0.83935 ++ {0.0} {} {} 120.75314 0.49357 0.57711 ++ {0.0} {} 1.45546782017 0.0688 0 {} 0 0 0 55 {} 8.77091 0.02819 0.03057 ++ {0.0} {} {} 59.27997 0.72663 0.79721 ++ {0.0} {} {} 120.66213 0.68374 0.75593 ++ {0.0} {} 1.45530593395 0.0637 0 {} 0 0 0 56 {} 8.31375 0.03350 0.05288 ++ {0.0} {} {} 57.10978 0.81760 1.17087 ++ {0.0} {} {} 120.79475 0.67625 1.23754 ++ {0.0} {} 6.5638628006 0.1239 0 {} 0 0 0 57 {} 8.20793 0.02955 0.03094 ++ {0.0} {} {} 55.40410 0.86970 0.91202 ++ {0.0} {} {} 120.62914 0.70880 0.75795 ++ {0.0} {} 2.04413676262 0.0614 0 {} 0 0 0 58 {} 8.11048 0.03166 0.05132 ++ {0.0} {} {} 46.84581 0.80016 1.26366 ++ {0.0} {} {} 120.65424 0.69222 1.18570 ++ {0.0} {} 4.74384689331 0.1559 0 {} 0 0 0 59 {} 8.13390 0.03990 0.06746 ++ {0.0} {} {} 45.49836 0.61614 0.99716 ++ {0.0} {} {} 120.65164 0.69816 1.20942 ++ {0.0} {} 6.24923563004 0.1651 0 {} 0 0 0 60 {} 8.27037 0.05983 0.06581 ++ {0.0} {} {} 45.10162 0.79414 0.85449 ++ {0.0} {} {} 120.74662 0.59064 0.65382 ++ {0.0} {} 3.23108005524 0.0640 0 {} 0 0 0 61 {} 8.20933 0.04383 0.05192 ++ {0.0} {} {} 42.30854 0.72756 0.94061 ++ {0.0} {} {} 120.56870 0.56254 0.75083 ++ {0.0} {} 3.10487508774 0.0859 0 {} 0 0 0 62 {} 8.76746 0.02909 0.05527 ++ {0.0} {} {} 36.28025 0.66392 1.05632 ++ {0.0} {} {} 120.64807 0.66055 1.16163 ++ {0.0} {} 5.05411577225 0.1643 0 {} 0 0 0 63 {} 8.31348 0.03948 0.10692 ++ {0.0} {} {} 36.20887 0.77450 1.37599 ++ {0.0} {} {} 120.80897 0.71790 1.23754 ++ {0.0} {} 22.6167831421 0.2775 0 {} 0 0 0 64 {} 8.18516 0.03063 0.05381 ++ {0.0} {} {} 36.15505 0.83458 1.35977 ++ {0.0} {} {} 120.73812 0.56308 1.15645 ++ {0.0} {} 7.01514148712 0.2004 0 {} 0 0 0 65 {} 8.18451 0.02822 0.03074 ++ {0.0} {} {} 29.16099 0.78145 0.84124 ++ {0.0} {} {} 120.75649 0.55710 0.61960 ++ {0.0} {} 1.51194941998 0.0643 0 {} 0 0 0 66 {} 8.76850 0.02495 0.02421 ++ {0.0} {} {} 28.96117 0.74345 0.72444 ++ {0.0} {} {} 120.65008 0.67396 0.65453 ++ {0.0} {} 1.09223914146 0.0555 0 {} 0 0 0 67 {} 8.21217 0.03347 0.01793 ++ {0.0} {} {} 26.81304 0.64724 0.23465 ++ {0.0} {} {} 120.57513 0.63069 0.21971 ++ {0.0} {} 0.181829214096 0.0346 0 {} 0 0 0 68 {} 8.21305 0.03453 0.03879 ++ {0.0} {} {} 24.70135 0.76274 0.86008 ++ {0.0} {} {} 120.56145 0.57989 0.67092 ++ {0.0} {} 2.13405966759 0.0678 0 {} 0 0 0 69 {} 8.20990 0.02671 0.01962 ++ {0.0} {} {} 23.26818 0.60822 0.40087 ++ {0.0} {} {} 120.54454 0.55480 0.37070 ++ {0.0} {} 0.505522668362 0.0429 0 {} 0 0 0 70 {} 8.07334 0.02246 0.00496 ++ {0.0} {} {} 58.00326 0.71447 0.14541 ++ {0.0} {} {} 119.81757 0.53466 0.10772 ++ {0.0} {} 0.119187273085 0.0318 0 {} 0 0 0 71 {} 8.27728 0.04504 0.05808 ++ {0.0} {} {} 57.36494 0.87577 1.20729 ++ {0.0} {} {} 119.76254 0.50705 0.74135 ++ {0.0} {} 5.23648881912 0.1062 0 {} 0 0 0 72 {} 8.06837 0.03096 0.01975 ++ {0.0} {} {} 41.95998 0.73022 0.33905 ++ {0.0} {} {} 119.88148 0.72408 0.31438 ++ {0.0} {} 0.198365777731 0.0365 0 {} 0 0 0 73 {} 8.27727 0.04833 0.08879 ++ {0.0} {} {} 36.29818 0.68756 1.17596 ++ {0.0} {} {} 119.72999 0.83446 1.71047 ++ {0.0} {} 20.5940151215 0.2357 0 {} 0 0 0 74 {} 8.06995 0.03148 0.02666 ++ {0.0} {} {} 32.57539 0.86241 0.74898 ++ {0.0} {} {} 119.88779 0.80962 0.67901 ++ {0.0} {} 1.27845704556 0.0489 0 {} 0 0 0 75 {} 8.27656 0.04845 0.04078 ++ {0.0} {} {} 29.55138 0.66059 0.47690 ++ {0.0} {} {} 119.77248 0.54137 0.36886 ++ {0.0} {} 1.06664896011 0.0433 0 {} 0 0 0 76 {} 8.07336 0.02476 0.00775 ++ {0.0} {} {} 24.91258 0.77091 0.24731 ++ {0.0} {} {} 119.88132 0.77318 0.20549 ++ {0.0} {} 0.117142662406 0.0329 0 {} 0 0 0 77 {} 7.99963 0.02997 0.02696 ++ {0.0} {} {} 59.25673 0.69835 0.59304 ++ {0.0} {} {} 119.46510 0.59880 0.50069 ++ {0.0} {} 1.26093971729 0.0491 0 {} 0 0 0 78 {} 8.38810 0.02454 0.02773 ++ {0.0} {} {} 58.85423 0.80826 0.90460 ++ {0.0} {} {} 119.63762 0.57092 0.66571 ++ {0.0} {} 1.58797383308 0.0685 0 {} 0 0 0 79 {} 7.21420 0.03737 0.03306 ++ {0.0} {} {} 56.04243 0.76527 0.67136 ++ {0.0} {} {} 119.48857 0.64079 0.55477 ++ {0.0} {} 1.22462379932 0.0504 0 {} 0 0 0 80 {} 7.99790 0.02835 0.03754 ++ {0.0} {} {} 36.46475 0.78963 1.03185 ++ {0.0} {} {} 119.51934 0.71962 0.98038 ++ {0.0} {} 2.47000527382 0.0882 0 {} 0 0 0 81 {} 8.38884 0.03025 0.04903 ++ {0.0} {} {} 35.66950 0.82575 1.28094 ++ {0.0} {} {} 119.64827 0.51133 0.92688 ++ {0.0} {} 6.10073661804 0.1767 0 {} 0 0 0 82 {} 7.21482 0.04323 0.06327 ++ {0.0} {} {} 33.57197 0.79158 1.19697 ++ {0.0} {} {} 119.48456 0.58916 1.02075 ++ {0.0} {} 5.73097467422 0.1354 0 {} 0 0 0 83 {} 7.97347 0.02959 0.02353 ++ {0.0} {} {} 32.27135 0.79150 0.59798 ++ {0.0} {} {} 119.37518 0.52111 0.37548 ++ {0.0} {} 1.11884188652 0.0447 0 {} 0 0 0 84 {} 7.99486 0.02653 0.00636 ++ {0.0} {} {} 29.16195 0.75703 0.19714 ++ {0.0} {} {} 119.46064 0.54670 0.11660 ++ {0.0} {} 0.0616257563233 0.0320 0 {} 0 0 0 85 {} 8.39027 0.02547 0.02087 ++ {0.0} {} {} 28.97692 0.74475 0.61569 ++ {0.0} {} {} 119.63361 0.61300 0.48466 ++ {0.0} {} 0.865552842617 0.0472 0 {} 0 0 0 86 {} 8.30336 0.02582 0.03975 ++ {0.0} {} {} 17.87155 0.87944 1.26813 ++ {0.0} {} {} 119.11230 0.62032 1.03437 ++ {0.0} {} 3.49068069458 0.1234 0 {} 0 0 0 87 {} 8.11027 0.02858 0.00914 ++ {0.0} {} {} 58.92509 0.77689 0.28174 ++ {0.0} {} {} 118.80360 0.64465 0.19866 ++ {0.0} {} 0.15700827539 0.0338 0 {} 0 0 0 88 {} 8.11237 0.02710 0.00342 ++ {0.0} {} {} 41.89403 0.78026 0.12866 ++ {0.0} {} {} 118.79428 0.75274 0.09437 ++ {0.0} {} 0.0607329495251 0.0305 0 {} 0 0 0 89 {} 8.10566 0.02246 0.01340 ++ {0.0} {} {} 32.66191 0.87648 0.63255 ++ {0.0} {} {} 118.78614 0.74668 0.45646 ++ {0.0} {} 0.426476418972 0.0411 0 {} 0 0 0 90 {} 8.10699 0.02252 0.00939 ++ {0.0} {} {} 24.65929 0.79505 0.30668 ++ {0.0} {} {} 118.79192 0.70515 0.21619 ++ {0.0} {} 0.164985954762 0.0337 0 {} 0 0 0 91 {} 7.77796 0.02924 0.04358 ++ {0.0} {} {} 39.17116 0.82457 1.05695 ++ {0.0} {} {} 118.43084 0.69786 1.00813 ++ {0.0} {} 2.87369155884 0.0917 0 {} 0 0 0 92 {} 8.35668 0.02609 0.02703 ++ {0.0} {} {} 36.90359 0.84132 0.86755 ++ {0.0} {} {} 118.48708 0.53613 0.55986 ++ {0.0} {} 1.36483931541 0.0598 0 {} 0 0 0 93 {} 8.49035 0.02783 0.02025 ++ {0.0} {} {} 52.14248 0.83043 0.61861 ++ {0.0} {} {} 117.37935 0.56965 0.36258 ++ {0.0} {} 0.646447956562 0.0419 0 {} 0 0 0 94 {} 8.48993 0.02829 0.04025 ++ {0.0} {} {} 40.53651 0.61515 0.87511 ++ {0.0} {} {} 117.40711 0.53538 0.77166 ++ {0.0} {} 2.76372218132 0.1023 0 {} 0 0 0 95 {} 8.25341 0.02803 0.04339 ++ {0.0} {} {} 30.34011 0.84475 1.30757 ++ {0.0} {} {} 116.77645 0.52135 0.85677 ++ {0.0} {} 4.4101228714 0.1432 0 {} 0 0 0 96 {} 8.82068 0.03797 0.04174 ++ {0.0} {} {} 42.92025 0.76698 0.83419 ++ {0.0} {} {} 116.70202 0.50008 0.56372 ++ {0.0} {} 2.12080049515 0.0655 0 {} 0 0 0 97 {} 8.02126 0.03364 0.04101 ++ {0.0} {} {} 38.24561 0.71452 0.90195 ++ {0.0} {} {} 116.39908 0.49360 0.62963 ++ {0.0} {} 2.46432161331 0.0789 0 {} 0 0 0 98 {} 7.76098 0.02770 0.02534 ++ {0.0} {} {} 58.22686 0.67846 0.61535 ++ {0.0} {} {} 116.15838 0.72087 0.64343 ++ {0.0} {} 1.1353700161 0.0516 0 {} 0 0 0 99 {} 7.46564 0.03173 0.03578 ++ {0.0} {} {} 36.95129 0.82168 0.92044 ++ {0.0} {} {} 116.01770 0.50304 0.57424 ++ {0.0} {} 1.71110343933 0.0665 0 {} 0 0 0 100 {} 7.76039 0.03044 0.04943 ++ {0.0} {} {} 34.11710 0.83655 1.25061 ++ {0.0} {} {} 116.19559 0.62860 1.14359 ++ {0.0} {} 4.46016168594 0.1467 0 {} 0 0 0 101 {} 7.75661 0.02833 0.02239 ++ {0.0} {} {} 27.65888 0.81932 0.66804 ++ {0.0} {} {} 116.19839 0.64557 0.47488 ++ {0.0} {} 0.792973220348 0.0452 0 {} 0 0 0 102 {} 7.40530 0.02479 0.00288 ++ {0.0} {} {} 58.36911 0.79702 0.10557 ++ {0.0} {} {} 110.19454 0.70935 0.07413 ++ {0.0} {} 0.0301387738436 0.0301 0 {} 0 0 0 103 {} 7.40458 0.02358 0.01782 ++ {0.0} {} {} 32.54102 0.75205 0.51873 ++ {0.0} {} {} 110.18943 0.66023 0.43283 ++ {0.0} {} 0.454882264137 0.0425 0 {} 0 0 0 104 {} 8.32537 0.02456 0.01150 ++ {0.0} {} {} 31.94562 0.73387 0.32542 ++ {0.0} {} {} 109.91906 0.53341 0.21827 ++ {0.0} {} 0.25915697217 0.0359 0 {} 0 0 0 105 {} 8.29017 0.02315 0.01439 ++ {0.0} {} {} 32.40221 0.84251 0.59925 ++ {0.0} {} {} 109.09375 0.64440 0.37821 ++ {0.0} {} 0.612625420094 0.0404 0 {} 0 0 0 106 {} 7.39240 0.03683 0.05261 ++ {0.0} {} {} 74.41143 0.81075 0.18865 ++ {0.0} {} {} 107.89835 0.68132 0.11996 ++ {0.0} {} 0.221339091659 0.0313 0 {} 0 0 0 107 {} 7.30283 0.01914 0.01497 ++ {0.0} {} {} 74.40751 0.68270 0.19517 ++ {0.0} {} {} 107.85587 0.70594 0.16089 ++ {0.0} {} 0.089534945786 0.0322 0 {} 0 0 0 108 {} 7.23516 0.04735 0.06764 ++ {0.0} {} {} 74.37349 0.72998 0.20656 ++ {0.0} {} {} 107.86604 0.67392 0.14661 ++ {0.0} {} 0.298793554306 0.0321 0 {} 0 0 0 109 {} 7.28770 0.02630 0.03758 ++ {0.0} {} {} 11.87964 0.71209 0.16391 ++ {0.0} {} {} 107.89713 0.72048 0.13146 ++ {0.0} {} 0.20134191215 0.0314 0 {} 0 0 0 110 {} 7.26021 0.07652 0.10932 ++ {0.0} {} {} 11.84725 0.73830 0.51466 ++ {0.0} {} {} 107.93317 0.68877 0.42998 ++ {0.0} {} 1.88145112991 0.0415 0 {} 0 0 0 111 {} 7.19863 0.02916 0.02117 ++ {0.0} {} {} 11.87719 0.84628 0.28293 ++ {0.0} {} {} 107.95219 0.59748 0.14066 ++ {0.0} {} 0.287069827318 0.0324 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . 'not observed' 5580.357 Hz . . . 4.787 . . 31015 5 2 . . H 1 H . 'not observed' 7999.600 Hz . . . 4.773 . . 31015 5 3 . . N 15 N . 'not observed' 1945.431 Hz . . . 119.150 . . 31015 5 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_6 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_6 _Spectral_peak_list.Entry_ID 31015 _Spectral_peak_list.ID 6 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '3D 1H-13C NOESY' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details ; Accessed via the Ponderosa Web client Automatic NOE assignments via CYANA. Structure calculation and refinement via simulated annealing carried out using X-PLOR NIH. Lee W, Stark JL, Markley JL. (2014) PONDEROSA-C/S: Client-server based software package for automated protein 3D structure determination. Journal of Biomolecular NMR 60(2-3):73-5. ; _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 C13 N15 PV31_best_trosy_hncacb_S_031621.nv 3006.69824219 9648.51367187 1458.07104492 599.559020996 150.783996582 60.7599983215 H1.L H1.P H1.W H1.B H1.E H1.J H1.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {} 7.96486 0.02516 0.01748 ++ {0.0} {} {} 42.32553 0.66706 0.46664 ++ {0.0} {} {} 129.04175 0.06245 0.04337 ++ {0.0} {} 0.11900664866 0.0255 0 {} 0 0 0 1 {} 7.96234 0.02781 0.06624 ++ {0.0} {} {} 56.02756 0.64232 0.91760 ++ {0.0} {} {} 128.08795 0.58034 1.40968 ++ {0.0} {} 9.88136482239 0.6812 0 {} 0 0 0 2 {} 7.96925 0.02132 0.02608 ++ {0.0} {} {} 58.13881 0.63767 0.74749 ++ {0.0} {} {} 127.82996 0.58347 0.71402 ++ {0.0} {} 0.458305954933 0.0428 0 {} 0 0 0 3 {} 8.16177 0.01968 0.01773 ++ {0.0} {} {} 59.52142 0.48131 0.43357 ++ {0.0} {} {} 125.98684 0.60254 0.54278 ++ {0.0} {} 0.227364689112 0.0302 0 {} 0 0 0 4 {} 8.16058 0.02955 0.06277 ++ {0.0} {} {} 56.25115 0.49270 1.00434 ++ {0.0} {} {} 125.97646 0.54596 1.17949 ++ {0.0} {} 2.20043158531 0.1509 0 {} 0 0 0 5 {} 6.55054 0.02969 0.00246 ++ {0.0} {} {} 32.60342 0.62938 0.05682 ++ {0.0} {} {} 124.01014 0.81773 0.06957 ++ {0.0} {} 0.0173322074115 0.0173 0 {} 0 0 0 6 {} 8.10872 0.04615 0.07416 ++ {0.0} {} {} 56.55363 0.58971 0.97507 ++ {0.0} {} {} 123.66025 0.69757 1.19944 ++ {0.0} {} 1.62598693371 0.0896 0 {} 0 0 0 7 {} 8.11009 0.04678 0.08473 ++ {0.0} {} {} 54.12066 0.66534 1.28774 ++ {0.0} {} {} 123.65651 0.67466 1.35359 ++ {0.0} {} 4.7347111702 0.2752 0 {} 0 0 0 8 {} 7.65966 0.03178 0.03875 ++ {0.0} {} {} 59.32718 0.64282 0.77235 ++ {0.0} {} {} 123.67452 0.65030 0.81385 ++ {0.0} {} 0.506657123566 0.0444 0 {} 0 0 0 9 {} 7.65934 0.03668 0.05633 ++ {0.0} {} {} 58.07051 0.62060 0.99707 ++ {0.0} {} {} 123.71556 0.53344 0.97225 ++ {0.0} {} 1.32828116417 0.0957 0 {} 0 0 0 10 {} 8.47856 0.03261 0.03443 ++ {0.0} {} {} 53.85996 0.76790 0.80668 ++ {0.0} {} {} 122.77386 0.51172 0.54942 ++ {0.0} {} 0.408466160297 0.0359 0 {} 0 0 0 11 {} 8.47997 0.03959 0.06881 ++ {0.0} {} {} 52.43066 0.58526 1.02756 ++ {0.0} {} {} 122.72512 0.46284 0.80208 ++ {0.0} {} 2.26248121262 0.1244 0 {} 0 0 0 12 {} 7.99582 0.04762 0.08116 ++ {0.0} {} {} 56.90670 0.66095 1.08089 ++ {0.0} {} {} 123.05072 0.56916 1.27696 ++ {0.0} {} 3.58287525177 0.1451 0 {} 0 0 0 13 {} 7.98952 0.03783 0.11617 ++ {0.0} {} {} 55.60089 0.64685 1.27092 ++ {0.0} {} {} 122.92948 0.72856 1.44220 ++ {0.0} {} 6.09627771378 0.2854 0 {} 0 0 0 14 {} 7.93230 0.03910 0.02172 ++ {0.0} {} {} 77.10667 0.59247 0.28948 ++ {0.0} {} {} 122.84821 0.65972 0.30709 ++ {0.0} {} 0.190356597304 0.0217 0 {} 0 0 0 15 {} 7.93325 0.03030 0.03904 ++ {0.0} {} {} 24.88384 0.61622 0.71724 ++ {0.0} {} {} 122.87761 0.75666 0.92611 ++ {0.0} {} 0.47133243084 0.0422 0 {} 0 0 0 16 {} 8.24136 0.02526 0.01306 ++ {0.0} {} {} 54.64680 0.62144 0.32553 ++ {0.0} {} {} 122.40055 0.55657 0.28780 ++ {0.0} {} 0.192590564489 0.0224 0 {} 0 0 0 17 {} 7.84273 0.02236 0.00944 ++ {0.0} {} {} 61.47701 0.41230 0.17400 ++ {0.0} {} {} 122.40829 0.56554 0.23867 ++ {0.0} {} 0.145196199417 0.0211 0 {} 0 0 0 18 {} 7.84750 0.03510 0.07215 ++ {0.0} {} {} 59.17836 0.56038 1.06644 ++ {0.0} {} {} 122.40340 0.52340 1.21646 ++ {0.0} {} 2.87505698204 0.1824 0 {} 0 0 0 19 {} 6.94219 0.04134 0.07267 ++ {0.0} {} {} 55.88368 0.65754 0.96183 ++ {0.0} {} {} 122.43558 0.56191 1.03020 ++ {0.0} {} 1.58094596863 0.0872 0 {} 0 0 0 20 {} 6.93762 0.03408 0.00594 ++ {0.0} {} {} 61.33129 0.71394 0.14275 ++ {0.0} {} {} 122.47405 0.58301 0.09866 ++ {0.0} {} 0.0181498359889 0.0181 0 {} 0 0 0 21 {} 8.58604 0.03996 0.02462 ++ {0.0} {} {} 57.63220 0.61636 0.32676 ++ {0.0} {} {} 122.15678 0.64298 0.33543 ++ {0.0} {} 0.127431228757 0.0225 0 {} 0 0 0 22 {} 8.55956 0.04113 0.06496 ++ {0.0} {} {} 61.39349 0.61756 0.93694 ++ {0.0} {} {} 122.06799 0.56808 1.06756 ++ {0.0} {} 1.5376714468 0.0940 0 {} 0 0 0 23 {} 8.55721 0.01923 0.00972 ++ {0.0} {} {} 58.70415 0.66603 0.31140 ++ {0.0} {} {} 122.14641 0.66190 0.33458 ++ {0.0} {} 0.0760187283158 0.0222 0 {} 0 0 0 24 {} 8.17223 0.02536 0.05256 ++ {0.0} {} {} 59.49358 0.56425 0.99320 ++ {0.0} {} {} 122.07564 0.59639 1.17868 ++ {0.0} {} 1.8670899868 0.0984 0 {} 0 0 0 25 {} 8.03738 0.03799 0.02941 ++ {0.0} {} {} 62.61848 0.65286 0.50062 ++ {0.0} {} {} 122.14317 0.65105 0.44768 ++ {0.0} {} 0.280369579792 0.0253 0 {} 0 0 0 26 {} 8.04560 0.01949 0.00752 ++ {0.0} {} {} 53.84389 0.59966 0.23832 ++ {0.0} {} {} 122.24753 0.66222 0.25537 ++ {0.0} {} 0.120704978704 0.0206 0 {} 0 0 0 27 {} 8.41747 0.03139 0.05766 ++ {0.0} {} {} 57.68515 0.72543 1.28760 ++ {0.0} {} {} 121.82435 0.61342 1.11896 ++ {0.0} {} 1.62182116508 0.0782 0 {} 0 0 0 28 {} 8.25528 0.02942 0.06212 ++ {0.0} {} {} 60.33777 0.66916 0.98284 ++ {0.0} {} {} 121.90948 0.50993 1.02733 ++ {0.0} {} 2.10624480247 0.1226 0 {} 0 0 0 29 {} 8.24119 0.07680 0.14962 ++ {0.0} {} {} 57.11966 0.86745 1.75403 ++ {0.0} {} {} 121.73376 0.86829 1.77889 ++ {0.0} {} 25.0533351898 0.3362 0 {} 0 0 0 30 {} 8.07227 0.03291 0.05503 ++ {0.0} {} {} 60.55092 0.56970 0.91901 ++ {0.0} {} {} 121.65058 0.48088 0.74422 ++ {0.0} {} 1.42396855354 0.0735 0 {} 0 0 0 31 {} 8.06610 0.03531 0.04353 ++ {0.0} {} {} 56.97818 0.44697 0.57693 ++ {0.0} {} {} 121.73972 0.76308 1.00105 ++ {0.0} {} 0.767310738564 0.0460 0 {} 0 0 0 32 {} 7.91348 0.02699 0.02750 ++ {0.0} {} {} 61.40833 0.58885 0.59822 ++ {0.0} {} {} 121.83679 0.56949 0.58017 ++ {0.0} {} 0.357250124216 0.0339 0 {} 0 0 0 33 {} 7.91586 0.03656 0.07293 ++ {0.0} {} {} 58.41080 0.66456 1.33506 ++ {0.0} {} {} 121.80901 0.62332 1.25178 ++ {0.0} {} 2.89925193787 0.1460 0 {} 0 0 0 34 {} 8.69240 0.03160 0.06798 ++ {0.0} {} {} 58.79212 0.77589 1.13878 ++ {0.0} {} {} 121.44424 0.60368 1.24379 ++ {0.0} {} 2.51064825058 0.1489 0 {} 0 0 0 35 {} 8.14691 0.04525 0.10331 ++ {0.0} {} {} 56.57562 0.66121 1.53456 ++ {0.0} {} {} 121.43021 0.67428 1.42233 ++ {0.0} {} 11.5041208267 0.3971 0 {} 0 0 0 36 {} 8.10853 0.03508 0.06833 ++ {0.0} {} {} 59.58316 0.75715 1.18680 ++ {0.0} {} {} 121.54446 0.49311 1.14792 ++ {0.0} {} 3.22818541527 0.1922 0 {} 0 0 0 37 {} 8.03677 0.02929 0.07085 ++ {0.0} {} {} 58.33867 0.68143 1.25518 ++ {0.0} {} {} 121.45853 0.60081 1.29738 ++ {0.0} {} 3.59886026382 0.1702 0 {} 0 0 0 38 {} 8.03679 0.02982 0.04725 ++ {0.0} {} {} 47.11248 0.63365 0.85760 ++ {0.0} {} {} 121.47517 0.58567 0.89881 ++ {0.0} {} 0.78482478857 0.0627 0 {} 0 0 0 39 {} 8.39130 0.03466 0.05751 ++ {0.0} {} {} 56.86809 0.67900 1.01157 ++ {0.0} {} {} 120.66051 0.65269 1.16568 ++ {0.0} {} 1.65669226646 0.0949 0 {} 0 0 0 40 {} 8.38541 0.02891 0.02576 ++ {0.0} {} {} 63.69124 0.52197 0.46518 ++ {0.0} {} {} 120.64809 0.67508 0.60164 ++ {0.0} {} 0.300424158573 0.0300 0 {} 0 0 0 41 {} 7.99658 0.02905 0.06211 ++ {0.0} {} {} 57.65142 0.64401 1.10213 ++ {0.0} {} {} 120.64515 0.67789 1.31842 ++ {0.0} {} 2.69087672234 0.1803 0 {} 0 0 0 42 {} 7.83360 0.02638 0.01400 ++ {0.0} {} {} 58.36924 0.78418 0.51882 ++ {0.0} {} {} 120.71486 0.63731 0.33820 ++ {0.0} {} 0.154089540243 0.0226 0 {} 0 0 0 43 {} 8.32628 0.03918 0.05037 ++ {0.0} {} {} 65.12517 0.65761 0.81814 ++ {0.0} {} {} 120.30692 0.66815 0.90662 ++ {0.0} {} 0.747290432453 0.0486 0 {} 0 0 0 44 {} 8.31551 0.04015 0.07903 ++ {0.0} {} {} 59.03498 1.02387 1.80084 ++ {0.0} {} {} 120.37591 0.53512 1.31625 ++ {0.0} {} 5.82757997513 0.2380 0 {} 0 0 0 45 {} 7.90209 0.03276 0.06801 ++ {0.0} {} {} 58.71158 0.54750 1.04974 ++ {0.0} {} {} 120.13976 0.53267 1.23522 ++ {0.0} {} 3.60732960701 0.1755 0 {} 0 0 0 46 {} 7.14155 0.02813 0.01743 ++ {0.0} {} {} 56.34954 0.69231 0.49522 ++ {0.0} {} {} 120.21078 0.60213 0.37315 ++ {0.0} {} 0.15401814878 0.0241 0 {} 0 0 0 47 {} 7.14347 0.04098 0.06468 ++ {0.0} {} {} 53.82758 0.68656 1.03067 ++ {0.0} {} {} 120.27199 0.68492 1.13430 ++ {0.0} {} 1.45625829697 0.0805 0 {} 0 0 0 48 {} 8.22786 0.02631 0.05388 ++ {0.0} {} {} 59.33109 0.64685 0.99264 ++ {0.0} {} {} 119.89957 0.69490 1.23933 ++ {0.0} {} 1.34153819084 0.1197 0 {} 0 0 0 49 {} 8.03509 0.02690 0.05920 ++ {0.0} {} {} 60.74169 0.48453 0.97906 ++ {0.0} {} {} 119.54890 0.65669 1.23938 ++ {0.0} {} 1.90920174122 0.1335 0 {} 0 0 0 50 {} 8.03718 0.02467 0.01870 ++ {0.0} {} {} 59.29282 0.52378 0.39711 ++ {0.0} {} {} 119.49442 0.54596 0.41393 ++ {0.0} {} 0.16719609499 0.0268 0 {} 0 0 0 51 {} 7.79231 0.02942 0.05233 ++ {0.0} {} {} 59.87166 0.68602 1.13716 ++ {0.0} {} {} 119.43739 0.56971 1.20155 ++ {0.0} {} 1.7088009119 0.1196 0 {} 0 0 0 52 {} 7.79297 0.02935 0.02668 ++ {0.0} {} {} 58.06477 0.60874 0.55722 ++ {0.0} {} {} 119.45639 0.52682 0.47880 ++ {0.0} {} 0.258462011814 0.0305 0 {} 0 0 0 53 {} 8.27671 0.02588 0.04296 ++ {0.0} {} {} 61.22034 0.51167 0.91162 ++ {0.0} {} {} 119.21976 0.55522 0.86934 ++ {0.0} {} 0.904393076897 0.0692 0 {} 0 0 0 54 {} 7.70479 0.02718 0.05252 ++ {0.0} {} {} 59.51112 0.51287 0.99275 ++ {0.0} {} {} 119.20648 0.61383 1.23509 ++ {0.0} {} 1.8472481966 0.1137 0 {} 0 0 0 55 {} 8.41851 0.02505 0.04989 ++ {0.0} {} {} 60.34398 0.64685 0.93359 ++ {0.0} {} {} 118.27019 0.50253 0.80279 ++ {0.0} {} 1.18174958229 0.0826 0 {} 0 0 0 56 {} 8.41228 0.02600 0.03673 ++ {0.0} {} {} 52.39666 0.64206 0.82670 ++ {0.0} {} {} 118.25888 0.49977 0.66850 ++ {0.0} {} 0.674955248833 0.0502 0 {} 0 0 0 57 {} 8.17463 0.02899 0.07148 ++ {0.0} {} {} 58.52644 0.52089 1.04242 ++ {0.0} {} {} 117.53855 0.53758 1.24272 ++ {0.0} {} 2.58892893791 0.1653 0 {} 0 0 0 58 {} 8.17365 0.02295 0.02647 ++ {0.0} {} {} 60.33213 0.65736 0.74079 ++ {0.0} {} {} 117.39473 0.54653 0.63036 ++ {0.0} {} 0.458109170198 0.0392 0 {} 0 0 0 59 {} 7.94807 0.03453 0.05671 ++ {0.0} {} {} 61.42445 0.71275 1.28285 ++ {0.0} {} {} 117.18195 0.56346 1.14154 ++ {0.0} {} 1.74179232121 0.1068 0 {} 0 0 0 60 {} 7.68483 0.03738 0.04371 ++ {0.0} {} {} 58.53872 0.60203 0.74175 ++ {0.0} {} {} 117.02840 0.50388 0.61268 ++ {0.0} {} 0.5827049613 0.0424 0 {} 0 0 0 61 {} 7.68431 0.03468 0.06568 ++ {0.0} {} {} 57.41988 0.56898 1.00313 ++ {0.0} {} {} 116.99752 0.52960 1.14318 ++ {0.0} {} 2.0594432354 0.1469 0 {} 0 0 0 62 {} 7.39597 0.03453 0.05259 ++ {0.0} {} {} 58.69408 0.56949 0.94239 ++ {0.0} {} {} 116.83210 0.63537 1.16065 ++ {0.0} {} 1.23320353031 0.0814 0 {} 0 0 0 63 {} 7.84674 0.03166 0.03890 ++ {0.0} {} {} 52.36372 0.82813 0.94829 ++ {0.0} {} {} 115.86211 0.56698 0.69926 ++ {0.0} {} 0.720610976219 0.0433 0 {} 0 0 0 64 {} 7.84351 0.02447 0.03209 ++ {0.0} {} {} 24.65192 0.58755 0.74026 ++ {0.0} {} {} 115.88140 0.48924 0.62425 ++ {0.0} {} 0.57805454731 0.0459 0 {} 0 0 0 65 {} 8.29200 0.03164 0.03246 ++ {0.0} {} {} 55.70407 0.52581 0.54151 ++ {0.0} {} {} 115.48675 0.57867 0.59595 ++ {0.0} {} 0.507939219475 0.0343 0 {} 0 0 0 66 {} 8.29148 0.04548 0.05536 ++ {0.0} {} {} 24.89650 0.51811 0.68488 ++ {0.0} {} {} 115.46369 0.63279 0.85313 ++ {0.0} {} 0.797560095787 0.0497 0 {} 0 0 0 67 {} 7.16653 0.01918 0.00031 ++ {0.0} {} {} 49.28147 0.50092 0.00813 ++ {0.0} {} {} 114.32922 0.51281 0.00832 ++ {0.0} {} 0.0167499687523 0.0167 0 {} 0 0 0 68 {} 7.71797 0.01932 0.01928 ++ {0.0} {} {} 33.87550 0.60074 0.59981 ++ {0.0} {} {} 113.91177 0.67141 0.66999 ++ {0.0} {} 0.264190554619 0.0332 0 {} 0 0 0 69 {} 7.63099 0.02749 0.03939 ++ {0.0} {} {} 33.81365 0.60870 0.34808 ++ {0.0} {} {} 113.78069 0.51306 0.29406 ++ {0.0} {} 0.203192934394 0.0233 0 {} 0 0 0 70 {} 7.56422 0.03310 0.04747 ++ {0.0} {} {} 33.90473 0.59098 0.81126 ++ {0.0} {} {} 113.88200 0.66541 0.96699 ++ {0.0} {} 0.723711133003 0.0569 0 {} 0 0 0 71 {} 7.40081 0.01839 0.00105 ++ {0.0} {} {} 33.01255 0.47372 0.02717 ++ {0.0} {} {} 113.85720 0.77389 0.04438 ++ {0.0} {} 0.0171045064926 0.0171 0 {} 0 0 0 72 {} 7.24844 0.02428 0.01728 ++ {0.0} {} {} 33.06993 0.53272 0.37924 ++ {0.0} {} {} 113.79140 0.55605 0.39585 ++ {0.0} {} 0.200284451246 0.0258 0 {} 0 0 0 73 {} 6.93210 0.04329 0.04812 ++ {0.0} {} {} 33.90971 0.68541 0.78275 ++ {0.0} {} {} 114.03275 0.49956 0.57325 ++ {0.0} {} 0.647619068623 0.0390 0 {} 0 0 0 74 {} 6.78453 0.05093 0.06527 ++ {0.0} {} {} 33.86051 0.66256 0.79555 ++ {0.0} {} {} 114.04435 0.46090 0.58168 ++ {0.0} {} 0.872746527195 0.0450 0 {} 0 0 0 75 {} 7.83426 0.01806 0.00010 ++ {0.0} {} {} 49.15766 0.59858 0.00332 ++ {0.0} {} {} 113.57018 0.69123 0.00384 ++ {0.0} {} 0.0166603755206 0.0167 0 {} 0 0 0 76 {} 7.47949 0.04680 0.04485 ++ {0.0} {} {} 33.80226 0.52756 0.49208 ++ {0.0} {} {} 113.48124 1.14811 1.10906 ++ {0.0} {} 0.734994053841 0.0311 0 {} 0 0 0 77 {} 8.54778 0.01750 0.00049 ++ {0.0} {} {} 63.59766 0.65226 0.02001 ++ {0.0} {} {} 112.27840 0.57273 0.01597 ++ {0.0} {} 0.016848936677 0.0168 0 {} 0 0 0 78 {} 7.40627 0.02023 0.01862 ++ {0.0} {} {} 33.60623 0.60342 0.56580 ++ {0.0} {} {} 112.54794 0.51780 0.47664 ++ {0.0} {} 0.264554083347 0.0308 0 {} 0 0 0 79 {} 8.24502 0.03498 0.02631 ++ {0.0} {} {} 59.30279 0.49292 0.34022 ++ {0.0} {} {} 110.80524 0.50924 0.35149 ++ {0.0} {} 0.18417018652 0.0254 0 {} 0 0 0 80 {} 8.25187 0.03016 0.06407 ++ {0.0} {} {} 47.12608 0.64199 1.21546 ++ {0.0} {} {} 110.80514 0.52836 1.27287 ++ {0.0} {} 3.64927721024 0.2344 0 {} 0 0 0 81 {} 7.33571 0.02694 0.03230 ++ {0.0} {} {} 61.46087 0.50544 0.61555 ++ {0.0} {} {} 111.00400 0.55476 0.65589 ++ {0.0} {} 0.61355561018 0.0406 0 {} 0 0 0 82 {} 8.20737 0.02015 0.00284 ++ {0.0} {} {} 73.22027 0.61282 0.08369 ++ {0.0} {} {} 110.27647 0.60591 0.08541 ++ {0.0} {} 0.0352606810629 0.0179 0 {} 0 0 0 83 {} 8.20930 0.05046 0.01674 ++ {0.0} {} {} 45.83161 0.68228 0.32890 ++ {0.0} {} {} 109.84016 0.56649 0.26943 ++ {0.0} {} 0.167986646295 0.0218 0 {} 0 0 0 84 {} 8.42272 0.02393 0.00216 ++ {0.0} {} {} 35.63528 0.69348 0.07047 ++ {0.0} {} {} 109.50607 0.56145 0.05061 ++ {0.0} {} 0.0173982065171 0.0174 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 H . 'not observed' 7605.618 Hz . . . 4.787 . . 31015 6 2 . . H 1 H . 'not observed' 7999.600 Hz . . . 4.787 . . 31015 6 3 . . C 13 C . aliased 4827.590 Hz . . . 57.141 . . 31015 6 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_7 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_7 _Spectral_peak_list.Entry_ID 31015 _Spectral_peak_list.ID 7 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 10 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 C13 N15 PV31_best_trosy_hncocacb_S_031721.nv 3006.69824219 9648.51367187 1458.07104492 599.559020996 150.783996582 60.7599983215 H1.L H1.P H1.W H1.B H1.E H1.J H1.U C13.L C13.P C13.W C13.B C13.E C13.J C13.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {} 7.96557 0.01483 0.00345 ++ {0.0} {} {} 53.87207 0.73645 0.20466 ++ {0.0} {} {} 129.32339 0.60480 0.14069 ++ {0.0} {} 0.0577296689153 0.0290 0 {} 0 0 0 1 {} 7.97406 0.02948 0.03653 ++ {0.0} {} {} 55.75294 0.60325 0.75918 ++ {0.0} {} {} 129.04541 0.04661 0.05612 ++ {0.0} {} 0.399683207273 0.0643 0 {} 0 0 0 2 {} 7.97441 0.02411 0.02438 ++ {0.0} {} {} 76.97931 0.44976 0.45479 ++ {0.0} {} {} 128.04285 0.55324 0.55943 ++ {0.0} {} 0.380555808544 0.0517 0 {} 0 0 0 3 {} 7.97721 0.03114 0.02812 ++ {0.0} {} {} 66.54985 0.55876 0.50220 ++ {0.0} {} {} 128.13167 0.70858 0.63868 ++ {0.0} {} 0.505461275578 0.0466 0 {} 0 0 0 4 {} 7.97912 0.01811 0.02134 ++ {0.0} {} {} 54.78394 0.18888 0.22257 ++ {0.0} {} {} 128.12509 0.64648 0.76181 ++ {0.0} {} 0.376385718584 0.0623 0 {} 0 0 0 5 {} 7.97544 0.02883 0.06004 ++ {0.0} {} {} 31.36740 0.72765 1.63187 ++ {0.0} {} {} 128.10503 0.61475 1.41199 ++ {0.0} {} 14.9927816391 1.0432 0 {} 0 0 0 6 {} 7.97580 0.01886 0.02033 ++ {0.0} {} {} 23.80003 0.55328 0.60421 ++ {0.0} {} {} 128.10522 0.62964 0.67855 ++ {0.0} {} 0.49634411931 0.0555 0 {} 0 0 0 7 {} 7.96442 0.02499 0.01140 ++ {0.0} {} {} 52.49794 0.60509 0.27431 ++ {0.0} {} {} 128.19502 0.69966 0.31931 ++ {0.0} {} 0.202460795641 0.0331 0 {} 0 0 0 8 {} 7.96284 0.01662 0.01400 ++ {0.0} {} {} 41.79860 0.50078 0.42176 ++ {0.0} {} {} 128.09053 0.68426 0.57629 ++ {0.0} {} 0.390369921923 0.0442 0 {} 0 0 0 9 {} 7.92570 0.00575 0.00464 ++ {0.0} {} {} 55.61514 0.62911 0.53503 ++ {0.0} {} {} 128.16496 0.66067 0.53291 ++ {0.0} {} 0.318521261215 0.0429 0 {} 0 0 0 10 {} 7.97867 0.01988 0.02132 ++ {0.0} {} {} 33.25676 0.68051 0.72964 ++ {0.0} {} {} 127.90489 0.50562 0.54248 ++ {0.0} {} 0.54498821497 0.0552 0 {} 0 0 0 11 {} 8.35394 0.02336 0.00036 ++ {0.0} {} {} 68.61495 0.65388 0.01121 ++ {0.0} {} {} 127.40688 0.75724 0.01168 ++ {0.0} {} 0.0257806796581 0.0258 0 {} 0 0 0 12 {} 7.11163 0.02201 0.00079 ++ {0.0} {} {} 73.90012 0.55162 0.01971 ++ {0.0} {} {} 126.21788 0.64243 0.02295 ++ {0.0} {} 0.0260480325669 0.0260 0 {} 0 0 0 13 {} 8.16593 0.03122 0.05313 ++ {0.0} {} {} 33.83513 0.71106 1.22024 ++ {0.0} {} {} 125.98588 0.54808 1.14303 ++ {0.0} {} 2.93426036835 0.1931 0 {} 0 0 0 14 {} 8.37760 0.02113 0.00155 ++ {0.0} {} {} 38.62542 0.67152 0.05586 ++ {0.0} {} {} 125.46717 0.58191 0.04274 ++ {0.0} {} 0.0265581086278 0.0266 0 {} 0 0 0 15 {} 8.11139 0.03180 0.00313 ++ {0.0} {} {} 55.73785 0.03537 0.00346 ++ {0.0} {} {} 123.63251 0.66718 0.06519 ++ {0.0} {} 0.0532180219889 0.0269 0 {} 0 0 0 16 {} 8.11214 0.04133 0.08519 ++ {0.0} {} {} 30.29489 0.66018 1.40942 ++ {0.0} {} {} 123.65314 0.67598 1.36470 ++ {0.0} {} 9.47311878204 0.4561 0 {} 0 0 0 17 {} 8.11366 0.03204 0.01127 ++ {0.0} {} {} 24.64002 0.56262 0.20252 ++ {0.0} {} {} 123.64993 0.66283 0.23783 ++ {0.0} {} 0.0593385249376 0.0312 0 {} 0 0 0 18 {} 7.66981 0.03513 0.05703 ++ {0.0} {} {} 29.22945 0.55794 1.01181 ++ {0.0} {} {} 123.72131 0.58399 1.19362 ++ {0.0} {} 2.774725914 0.1711 0 {} 0 0 0 19 {} 8.48889 0.03604 0.06675 ++ {0.0} {} {} 39.50720 0.54077 1.00960 ++ {0.0} {} {} 122.72525 0.49119 0.91133 ++ {0.0} {} 3.58663630486 0.1823 0 {} 0 0 0 20 {} 8.31156 0.02650 0.00048 ++ {0.0} {} {} 75.60732 0.62094 0.01203 ++ {0.0} {} {} 122.96173 0.63405 0.01141 ++ {0.0} {} 0.0258150789887 0.0258 0 {} 0 0 0 21 {} 8.22199 0.02714 0.00912 ++ {0.0} {} {} 56.66918 0.57530 0.19282 ++ {0.0} {} {} 123.03208 0.04923 0.01654 ++ {0.0} {} 0.104391634464 0.0307 0 {} 0 0 0 22 {} 8.17888 0.02956 0.00275 ++ {0.0} {} {} 58.87225 0.67236 0.07291 ++ {0.0} {} {} 123.01268 0.10212 0.00951 ++ {0.0} {} 0.0268328897655 0.0268 0 {} 0 0 0 23 {} 8.00069 0.03860 0.01975 ++ {0.0} {} {} 56.04221 0.14885 0.06881 ++ {0.0} {} {} 122.94878 0.73257 0.33863 ++ {0.0} {} 0.131556153297 0.0333 0 {} 0 0 0 24 {} 7.99696 0.04860 0.09178 ++ {0.0} {} {} 30.14992 0.71516 1.49761 ++ {0.0} {} {} 122.97665 0.64121 1.47470 ++ {0.0} {} 13.8901233673 0.5472 0 {} 0 0 0 25 {} 7.94409 0.02435 0.01529 ++ {0.0} {} {} 33.32844 0.49087 0.30814 ++ {0.0} {} {} 122.81411 0.54201 0.34024 ++ {0.0} {} 0.159489735961 0.0373 0 {} 0 0 0 26 {} 7.94362 0.02942 0.00201 ++ {0.0} {} {} 24.25320 0.03276 0.00223 ++ {0.0} {} {} 122.88517 0.78468 0.05351 ++ {0.0} {} 0.0264843311161 0.0265 0 {} 0 0 0 27 {} 7.93624 0.02169 0.01574 ++ {0.0} {} {} 56.90813 0.54718 0.39694 ++ {0.0} {} {} 122.99921 0.56334 0.40867 ++ {0.0} {} 0.304336041212 0.0401 0 {} 0 0 0 28 {} 8.24586 0.02727 0.01441 ++ {0.0} {} {} 57.42438 0.18128 0.09571 ++ {0.0} {} {} 122.65831 0.08063 0.04257 ++ {0.0} {} 0.0694730430841 0.0348 0 {} 0 0 0 29 {} 8.23415 0.04339 0.04769 ++ {0.0} {} {} 38.84047 0.70297 0.81001 ++ {0.0} {} {} 122.40675 0.55464 0.66723 ++ {0.0} {} 1.2275313139 0.0642 0 {} 0 0 0 30 {} 7.85315 0.02511 0.04676 ++ {0.0} {} {} 33.09758 0.70538 1.07525 ++ {0.0} {} {} 122.36653 0.48929 0.79687 ++ {0.0} {} 2.03157234192 0.1378 0 {} 0 0 0 31 {} 6.94756 0.04238 0.05755 ++ {0.0} {} {} 31.38668 0.77935 1.04112 ++ {0.0} {} {} 122.45145 0.56852 0.86124 ++ {0.0} {} 1.90933609009 0.0984 0 {} 0 0 0 32 {} 8.59449 0.04448 0.02124 ++ {0.0} {} {} 30.62864 0.77547 0.51904 ++ {0.0} {} {} 122.15677 0.74710 0.40392 ++ {0.0} {} 0.339228242636 0.0351 0 {} 0 0 0 33 {} 8.56875 0.02761 0.04729 ++ {0.0} {} {} 28.17650 0.64829 0.96108 ++ {0.0} {} {} 122.08405 0.55338 0.86016 ++ {0.0} {} 1.44336438179 0.1064 0 {} 0 0 0 34 {} 8.24647 0.02406 0.01015 ++ {0.0} {} {} 76.32000 0.60374 0.25593 ++ {0.0} {} {} 122.09880 0.68321 0.28815 ++ {0.0} {} 0.092028863728 0.0324 0 {} 0 0 0 35 {} 8.22257 0.03428 0.08305 ++ {0.0} {} {} 29.17850 0.66728 1.39563 ++ {0.0} {} {} 122.09348 0.58645 1.33647 ++ {0.0} {} 9.85920810699 0.3745 0 {} 0 0 0 36 {} 8.17892 0.03368 0.05219 ++ {0.0} {} {} 28.10581 0.72513 1.19497 ++ {0.0} {} {} 122.01973 0.50501 0.90641 ++ {0.0} {} 2.40954422951 0.1637 0 {} 0 0 0 37 {} 7.99158 0.01899 0.01811 ++ {0.0} {} {} 56.95024 0.50405 0.48085 ++ {0.0} {} {} 122.00291 0.05406 0.05157 ++ {0.0} {} 0.225212067366 0.0489 0 {} 0 0 0 38 {} 7.90386 0.03422 0.05337 ++ {0.0} {} {} 29.80832 0.69420 1.04857 ++ {0.0} {} {} 122.10677 0.65204 1.17113 ++ {0.0} {} 2.09476518631 0.1285 0 {} 0 0 0 39 {} 8.42516 0.03979 0.06737 ++ {0.0} {} {} 30.63933 0.73196 1.16348 ++ {0.0} {} {} 121.82834 0.58732 1.13272 ++ {0.0} {} 2.51111412048 0.1501 0 {} 0 0 0 40 {} 8.28550 0.03191 0.01884 ++ {0.0} {} {} 76.81451 0.60483 0.35821 ++ {0.0} {} {} 121.77852 0.85854 0.50744 ++ {0.0} {} 0.408958137035 0.0362 0 {} 0 0 0 41 {} 8.26489 0.02714 0.04938 ++ {0.0} {} {} 32.35305 0.75575 1.06502 ++ {0.0} {} {} 121.84169 0.58860 0.99103 ++ {0.0} {} 1.80314791203 0.1092 0 {} 0 0 0 42 {} 8.24401 0.01812 0.00417 ++ {0.0} {} {} 53.78358 0.21500 0.04952 ++ {0.0} {} {} 121.86301 0.75570 0.17406 ++ {0.0} {} 0.0289124809206 0.0289 0 {} 0 0 0 43 {} 8.24861 0.04036 0.08801 ++ {0.0} {} {} 30.28929 0.64155 1.43431 ++ {0.0} {} {} 121.66128 0.53678 1.32390 ++ {0.0} {} 12.8988399506 0.3862 0 {} 0 0 0 44 {} 8.24648 0.02709 0.00535 ++ {0.0} {} {} 25.43721 0.83523 0.13679 ++ {0.0} {} {} 121.74020 0.68761 0.13567 ++ {0.0} {} 0.0535776056349 0.0284 0 {} 0 0 0 45 {} 8.22573 0.05242 0.08787 ++ {0.0} {} {} 41.29066 0.56509 1.07650 ++ {0.0} {} {} 121.74674 0.70525 1.28546 ++ {0.0} {} 4.82078313828 0.1993 0 {} 0 0 0 46 {} 8.07575 0.04188 0.05143 ++ {0.0} {} {} 32.76530 0.51452 0.67402 ++ {0.0} {} {} 121.82728 0.58076 0.73256 ++ {0.0} {} 1.21638762951 0.0693 0 {} 0 0 0 47 {} 8.08217 0.03990 0.06210 ++ {0.0} {} {} 28.17037 0.67611 1.09345 ++ {0.0} {} {} 121.73275 0.60565 1.16491 ++ {0.0} {} 2.52078986168 0.1662 0 {} 0 0 0 48 {} 7.91950 0.03913 0.08315 ++ {0.0} {} {} 38.45398 0.60958 1.08439 ++ {0.0} {} {} 121.80724 0.63541 1.24037 ++ {0.0} {} 3.67213487625 0.1924 0 {} 0 0 0 49 {} 7.68011 0.01857 0.00776 ++ {0.0} {} {} 60.35690 0.78982 0.39155 ++ {0.0} {} {} 121.74001 0.75878 0.31693 ++ {0.0} {} 0.237379238009 0.0323 0 {} 0 0 0 50 {} 8.69951 0.03405 0.05804 ++ {0.0} {} {} 29.19126 0.61060 1.07228 ++ {0.0} {} {} 121.42986 0.64723 1.24388 ++ {0.0} {} 3.10887622833 0.2083 0 {} 0 0 0 51 {} 8.25983 0.01624 0.00012 ++ {0.0} {} {} 76.76610 0.42550 0.00151 ++ {0.0} {} {} 121.55576 0.65794 0.00233 ++ {0.0} {} 0.0256283227354 0.0256 0 {} 0 0 0 52 {} 8.24462 0.02302 0.01213 ++ {0.0} {} {} 64.86389 0.65885 0.38296 ++ {0.0} {} {} 121.50713 0.50722 0.26737 ++ {0.0} {} 0.208317026496 0.0347 0 {} 0 0 0 53 {} 8.14957 0.04404 0.08752 ++ {0.0} {} {} 42.56812 0.70245 1.43277 ++ {0.0} {} {} 121.38988 0.72191 1.39683 ++ {0.0} {} 10.154419899 0.5029 0 {} 0 0 0 54 {} 8.11546 0.02627 0.05601 ++ {0.0} {} {} 29.36319 0.71448 1.32512 ++ {0.0} {} {} 121.53280 0.49977 1.10827 ++ {0.0} {} 5.54144763947 0.2466 0 {} 0 0 0 55 {} 7.96053 0.02290 0.00993 ++ {0.0} {} {} 66.61678 0.63302 0.29971 ++ {0.0} {} {} 120.97201 0.65891 0.28580 ++ {0.0} {} 0.121151253581 0.0327 0 {} 0 0 0 56 {} 8.39711 0.03701 0.05956 ++ {0.0} {} {} 32.18153 0.65845 1.05599 ++ {0.0} {} {} 120.64489 0.67832 1.16628 ++ {0.0} {} 2.02965688705 0.1352 0 {} 0 0 0 57 {} 8.22203 0.03824 0.00906 ++ {0.0} {} {} 56.19915 0.69648 0.16734 ++ {0.0} {} {} 120.72746 0.18915 0.04435 ++ {0.0} {} 0.103068135679 0.0290 0 {} 0 0 0 58 {} 8.21042 0.03160 0.06823 ++ {0.0} {} {} 29.86504 0.74816 1.34075 ++ {0.0} {} {} 120.54068 0.81530 1.48032 ++ {0.0} {} 8.92533493042 0.2570 0 {} 0 0 0 59 {} 8.00277 0.03146 0.05436 ++ {0.0} {} {} 32.80887 0.61684 1.04827 ++ {0.0} {} {} 120.64724 0.67506 1.28799 ++ {0.0} {} 2.77584457397 0.1895 0 {} 0 0 0 60 {} 7.84827 0.02668 0.00559 ++ {0.0} {} {} 32.70477 0.53957 0.11298 ++ {0.0} {} {} 120.72373 0.62150 0.13014 ++ {0.0} {} 0.0546704605222 0.0286 0 {} 0 0 0 61 {} 8.33334 0.03744 0.03965 ++ {0.0} {} {} 57.18019 0.61721 0.65070 ++ {0.0} {} {} 120.33469 0.57954 0.60608 ++ {0.0} {} 0.750464081764 0.0536 0 {} 0 0 0 62 {} 8.32777 0.03739 0.02990 ++ {0.0} {} {} 33.04742 0.22496 0.36294 ++ {0.0} {} {} 120.19171 0.51250 0.37584 ++ {0.0} {} 0.289535999298 0.0404 0 {} 0 0 0 63 {} 8.33062 0.03215 0.05350 ++ {0.0} {} {} 31.98019 0.52262 0.90247 ++ {0.0} {} {} 120.32684 0.57246 1.00174 ++ {0.0} {} 1.92338657379 0.1258 0 {} 0 0 0 64 {} 8.31652 0.03158 0.05697 ++ {0.0} {} {} 29.21960 0.57906 1.07065 ++ {0.0} {} {} 120.42116 0.49934 1.02304 ++ {0.0} {} 3.82606863976 0.2172 0 {} 0 0 0 65 {} 7.93167 0.03623 0.01437 ++ {0.0} {} {} 62.77796 0.48992 0.16509 ++ {0.0} {} {} 120.28218 0.72602 0.24472 ++ {0.0} {} 0.141742452979 0.0308 0 {} 0 0 0 66 {} 7.92946 0.03933 0.07333 ++ {0.0} {} {} 29.42347 0.69039 1.11903 ++ {0.0} {} {} 120.30897 0.66020 1.25412 ++ {0.0} {} 3.19315934181 0.1797 0 {} 0 0 0 67 {} 7.90691 0.03136 0.05373 ++ {0.0} {} {} 32.48272 0.51863 0.93494 ++ {0.0} {} {} 120.10020 0.46914 0.76368 ++ {0.0} {} 2.24014759064 0.1375 0 {} 0 0 0 68 {} 7.14790 0.04531 0.08699 ++ {0.0} {} {} 28.14564 0.74335 1.25242 ++ {0.0} {} {} 120.26688 0.69252 1.23929 ++ {0.0} {} 3.77038621902 0.1875 0 {} 0 0 0 69 {} 8.23404 0.02970 0.05085 ++ {0.0} {} {} 18.09844 0.65236 0.97007 ++ {0.0} {} {} 119.89433 0.69680 1.19510 ++ {0.0} {} 1.75757169724 0.1533 0 {} 0 0 0 70 {} 8.31894 0.02298 0.00272 ++ {0.0} {} {} 59.19239 0.54481 0.06447 ++ {0.0} {} {} 119.41780 0.12199 0.01444 ++ {0.0} {} 0.027191715315 0.0272 0 {} 0 0 0 71 {} 8.04183 0.03587 0.07349 ++ {0.0} {} {} 32.80783 0.60878 1.04742 ++ {0.0} {} {} 119.52893 0.69813 1.25126 ++ {0.0} {} 3.04264140129 0.1633 0 {} 0 0 0 72 {} 7.80250 0.02594 0.04762 ++ {0.0} {} {} 41.32066 0.68396 1.05622 ++ {0.0} {} {} 119.38432 0.52599 0.87902 ++ {0.0} {} 2.18826317787 0.1290 0 {} 0 0 0 73 {} 8.28608 0.03347 0.05154 ++ {0.0} {} {} 37.10041 0.68533 0.98552 ++ {0.0} {} {} 119.27543 0.50769 0.81060 ++ {0.0} {} 1.67649841309 0.1268 0 {} 0 0 0 74 {} 7.70980 0.03797 0.07190 ++ {0.0} {} {} 39.41279 0.67723 1.15147 ++ {0.0} {} {} 119.21051 0.60331 1.25239 ++ {0.0} {} 3.28925275803 0.2078 0 {} 0 0 0 75 {} 8.42187 0.03611 0.07052 ++ {0.0} {} {} 40.80534 0.63849 1.26878 ++ {0.0} {} {} 118.26221 0.50039 1.18157 ++ {0.0} {} 4.83933019638 0.2821 0 {} 0 0 0 76 {} 8.18054 0.02653 0.05083 ++ {0.0} {} {} 30.69488 0.62650 1.07982 ++ {0.0} {} {} 117.50213 0.49629 0.91822 ++ {0.0} {} 3.08366370201 0.1786 0 {} 0 0 0 77 {} 7.95388 0.03022 0.05078 ++ {0.0} {} {} 38.46796 0.51912 0.91938 ++ {0.0} {} {} 117.21832 0.60425 1.10777 ++ {0.0} {} 2.09561777115 0.1354 0 {} 0 0 0 78 {} 7.69194 0.02025 0.03645 ++ {0.0} {} {} 27.91685 0.65504 1.00422 ++ {0.0} {} {} 116.99495 0.54943 1.00223 ++ {0.0} {} 1.94949018955 0.1346 0 {} 0 0 0 79 {} 7.39921 0.03352 0.05104 ++ {0.0} {} {} 37.15295 0.59880 0.91829 ++ {0.0} {} {} 116.81925 0.57706 1.00762 ++ {0.0} {} 1.50532603264 0.1201 0 {} 0 0 0 80 {} 8.23050 0.02593 0.00033 ++ {0.0} {} {} 23.74523 0.47445 0.00600 ++ {0.0} {} {} 116.41088 0.52821 0.00668 ++ {0.0} {} 0.0513378754258 0.0257 0 {} 0 0 0 81 {} 7.44058 0.02216 0.00429 ++ {0.0} {} {} 50.40069 0.60899 0.11906 ++ {0.0} {} {} 116.44784 0.80509 0.15586 ++ {0.0} {} 0.0283245705068 0.0283 0 {} 0 0 0 82 {} 7.00048 0.02188 0.00230 ++ {0.0} {} {} 34.88639 0.63780 0.07045 ++ {0.0} {} {} 116.16603 0.65247 0.06870 ++ {0.0} {} 0.0270046349615 0.0270 0 {} 0 0 0 83 {} 7.90274 0.01806 0.00115 ++ {0.0} {} {} 45.11686 0.60060 0.04061 ++ {0.0} {} {} 115.82114 0.59938 0.03820 ++ {0.0} {} 0.0264249350876 0.0264 0 {} 0 0 0 84 {} 7.85166 0.03896 0.03737 ++ {0.0} {} {} 56.64393 0.54917 0.52016 ++ {0.0} {} {} 115.89635 0.53949 0.51099 ++ {0.0} {} 0.53256714344 0.0486 0 {} 0 0 0 85 {} 7.84945 0.03110 0.02916 ++ {0.0} {} {} 33.64682 0.56701 0.53138 ++ {0.0} {} {} 115.91568 0.54284 0.50470 ++ {0.0} {} 0.453182131052 0.0478 0 {} 0 0 0 86 {} 7.85325 0.02395 0.01920 ++ {0.0} {} {} 23.99681 0.04826 0.03870 ++ {0.0} {} {} 115.79150 0.70774 0.56777 ++ {0.0} {} 0.2881513834 0.0427 0 {} 0 0 0 87 {} 8.29985 0.03314 0.02577 ++ {0.0} {} {} 56.86821 0.64708 0.54804 ++ {0.0} {} {} 115.46510 0.61617 0.49450 ++ {0.0} {} 0.353841215372 0.0427 0 {} 0 0 0 88 {} 8.30109 0.04153 0.01257 ++ {0.0} {} {} 33.38101 0.56463 0.13684 ++ {0.0} {} {} 115.56732 0.52591 0.12188 ++ {0.0} {} 0.098336212337 0.0289 0 {} 0 0 0 89 {} 8.29501 0.02460 0.01237 ++ {0.0} {} {} 24.08991 0.24838 0.12488 ++ {0.0} {} {} 115.43937 0.67784 0.34078 ++ {0.0} {} 0.103138409555 0.0342 0 {} 0 0 0 90 {} 6.78347 0.02233 0.00012 ++ {0.0} {} {} 43.09391 0.57002 0.00298 ++ {0.0} {} {} 115.02422 0.73699 0.00383 ++ {0.0} {} 0.0256494693458 0.0256 0 {} 0 0 0 91 {} 7.57640 0.03085 0.01390 ++ {0.0} {} {} 33.94792 0.54926 0.26340 ++ {0.0} {} {} 114.80796 0.09266 0.04443 ++ {0.0} {} 0.0951652228832 0.0337 0 {} 0 0 0 92 {} 7.50643 0.03668 0.02355 ++ {0.0} {} {} 33.84417 0.75595 0.47386 ++ {0.0} {} {} 114.81622 0.26184 0.14384 ++ {0.0} {} 0.397551894188 0.0353 0 {} 0 0 0 93 {} 7.26049 0.02173 0.01219 ++ {0.0} {} {} 33.08858 0.63019 0.35089 ++ {0.0} {} {} 114.71878 0.38387 0.21527 ++ {0.0} {} 0.125121891499 0.0356 0 {} 0 0 0 94 {} 6.79802 0.02463 0.00334 ++ {0.0} {} {} 63.87689 0.68309 0.10773 ++ {0.0} {} {} 114.60242 0.66346 0.09009 ++ {0.0} {} 0.0274462345988 0.0274 0 {} 0 0 0 95 {} 6.95189 0.04323 0.05486 ++ {0.0} {} {} 29.30813 0.75293 0.96960 ++ {0.0} {} {} 114.15249 0.54083 0.73612 ++ {0.0} {} 1.91763913631 0.0801 0 {} 0 0 0 96 {} 6.79915 0.04255 0.05901 ++ {0.0} {} {} 29.31397 0.80261 1.18119 ++ {0.0} {} {} 114.15044 0.61355 1.19113 ++ {0.0} {} 2.49573922157 0.1063 0 {} 0 0 0 97 {} 7.72690 0.03193 0.04936 ++ {0.0} {} {} 29.17427 0.65355 0.98194 ++ {0.0} {} {} 113.86497 0.65811 1.08045 ++ {0.0} {} 1.77062642574 0.1196 0 {} 0 0 0 98 {} 7.62538 0.01953 0.04556 ++ {0.0} {} {} 29.55407 0.76805 0.80941 ++ {0.0} {} {} 113.79086 0.45593 0.48650 ++ {0.0} {} 0.947404205799 0.0548 0 {} 0 0 0 99 {} 7.57415 0.03407 0.05878 ++ {0.0} {} {} 29.17536 0.68639 1.08262 ++ {0.0} {} {} 113.90043 0.71398 1.26652 ++ {0.0} {} 2.77267479897 0.1596 0 {} 0 0 0 100 {} 7.47890 0.04134 0.05977 ++ {0.0} {} {} 29.50310 0.51275 0.77859 ++ {0.0} {} {} 113.83594 0.57072 0.79411 ++ {0.0} {} 1.64845585823 0.0841 0 {} 0 0 0 101 {} 7.25492 0.01859 0.02261 ++ {0.0} {} {} 27.71159 0.51793 0.65024 ++ {0.0} {} {} 113.83469 0.62171 0.75606 ++ {0.0} {} 0.67687612772 0.0653 0 {} 0 0 0 102 {} 6.90799 0.02123 0.01577 ++ {0.0} {} {} 28.17235 0.76774 0.60153 ++ {0.0} {} {} 113.88948 0.79818 0.56960 ++ {0.0} {} 0.312482982874 0.0407 0 {} 0 0 0 103 {} 6.75974 0.01746 0.01392 ++ {0.0} {} {} 28.17878 0.59417 0.47507 ++ {0.0} {} {} 113.90650 0.64079 0.51072 ++ {0.0} {} 0.312233179808 0.0425 0 {} 0 0 0 104 {} 6.72465 0.01372 0.00970 ++ {0.0} {} {} 33.84078 0.64012 0.46354 ++ {0.0} {} {} 113.97413 0.67977 0.48068 ++ {0.0} {} 0.292397379875 0.0396 0 {} 0 0 0 105 {} 6.64709 0.01693 0.00701 ++ {0.0} {} {} 33.79509 0.60482 0.13081 ++ {0.0} {} {} 113.90456 0.75750 0.16433 ++ {0.0} {} 0.0537640862167 0.0287 0 {} 0 0 0 106 {} 7.66019 0.02214 0.02009 ++ {0.0} {} {} 28.11378 0.78202 0.72754 ++ {0.0} {} {} 113.60186 0.52679 0.47811 ++ {0.0} {} 0.354241132736 0.0468 0 {} 0 0 0 107 {} 7.50483 0.03006 0.04205 ++ {0.0} {} {} 28.12085 0.67009 0.84527 ++ {0.0} {} {} 113.58255 0.62137 0.86470 ++ {0.0} {} 1.20019459724 0.0798 0 {} 0 0 0 108 {} 6.97957 0.01705 0.01510 ++ {0.0} {} {} 28.00759 0.51663 0.45755 ++ {0.0} {} {} 113.45147 0.80643 0.71420 ++ {0.0} {} 0.352562099695 0.0459 0 {} 0 0 0 109 {} 6.83290 0.02563 0.03394 ++ {0.0} {} {} 27.93678 0.65622 0.82681 ++ {0.0} {} {} 113.44019 0.85038 1.13956 ++ {0.0} {} 1.28989696503 0.0703 0 {} 0 0 0 110 {} 7.57732 0.02143 0.02491 ++ {0.0} {} {} 27.91037 0.60910 0.70601 ++ {0.0} {} {} 113.01162 0.58111 0.67540 ++ {0.0} {} 0.730728089809 0.0611 0 {} 0 0 0 111 {} 7.32547 0.02207 0.02149 ++ {0.0} {} {} 28.17562 0.57750 0.56188 ++ {0.0} {} {} 113.11990 0.68059 0.66280 ++ {0.0} {} 0.436190098524 0.0499 0 {} 0 0 0 112 {} 6.95738 0.01784 0.01103 ++ {0.0} {} {} 33.80537 0.32421 0.20047 ++ {0.0} {} {} 113.12825 0.48018 0.29691 ++ {0.0} {} 0.108799152076 0.0370 0 {} 0 0 0 113 {} 7.42043 0.03013 0.04714 ++ {0.0} {} {} 28.07896 0.73141 1.00491 ++ {0.0} {} {} 112.80176 0.91915 1.28951 ++ {0.0} {} 2.00930547714 0.0932 0 {} 0 0 0 114 {} 7.00099 0.02205 0.00298 ++ {0.0} {} {} 65.95469 0.58338 0.07947 ++ {0.0} {} {} 112.67433 0.67955 0.09197 ++ {0.0} {} 0.0530796088278 0.0274 0 {} 0 0 0 115 {} 6.91718 0.01833 0.00568 ++ {0.0} {} {} 28.06847 0.62059 0.19272 ++ {0.0} {} {} 112.83591 0.55522 0.17203 ++ {0.0} {} 0.0546416454017 0.0303 0 {} 0 0 0 116 {} 6.78810 0.01548 0.00916 ++ {0.0} {} {} 29.28414 0.54464 0.32240 ++ {0.0} {} {} 112.71489 0.60776 0.35976 ++ {0.0} {} 0.208123117685 0.0363 0 {} 0 0 0 117 {} 6.76275 0.02666 0.02689 ++ {0.0} {} {} 28.22678 0.53335 0.53797 ++ {0.0} {} {} 112.79568 0.63154 0.63701 ++ {0.0} {} 0.650054216385 0.0516 0 {} 0 0 0 118 {} 8.25685 0.02898 0.04607 ++ {0.0} {} {} 32.13962 0.71687 0.98934 ++ {0.0} {} {} 110.79519 0.53764 0.80773 ++ {0.0} {} 1.41780698299 0.1028 0 {} 0 0 0 119 {} 7.95973 0.02392 0.00634 ++ {0.0} {} {} 45.01685 0.46077 0.12207 ++ {0.0} {} {} 110.93468 0.71861 0.19038 ++ {0.0} {} 0.0567734465003 0.0295 0 {} 0 0 0 120 {} 7.34207 0.02879 0.02727 ++ {0.0} {} {} 32.70340 0.62712 0.58629 ++ {0.0} {} {} 111.01337 0.48013 0.45472 ++ {0.0} {} 0.525455236435 0.0486 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . 'not observed' 4194.631 Hz . . . 4.773 . . 31015 7 2 . . N 15 HN . 'not observed' 1800 Hz . . . 119.147 . . 31015 7 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_8 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_8 _Spectral_peak_list.Entry_ID 31015 _Spectral_peak_list.ID 8 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 10 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; NOESYTYPE 0 15N-NOESY AXISORDER 0 NHh 116.067 7.473 7.473 1234491.14 K15N K15H K15H 120.720 8.113 8.113 990304.24 C32N C32H C32H 121.652 7.923 7.923 939906.81 E26N E26H E26H 120.792 8.187 8.187 509267.25 E23N E23H E23H 122.964 7.739 7.739 507494.81 L7N L7H L7H 119.579 8.002 8.002 423236.64 K34N K34H K34H 121.705 7.018 7.018 400464.85 Q17N Q17H Q17H 125.247 8.237 8.237 369969.62 A29N A29H A29H 119.524 7.221 7.221 162912.16 Y20N Y20H Y20H ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . 'not observed' 4194.631 Hz . . . 4.773 . . 31015 8 2 . . N 15 HN . 'not observed' 1800 Hz . . . 119.147 . . 31015 8 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_9 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_9 _Spectral_peak_list.Entry_ID 31015 _Spectral_peak_list.ID 9 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 11 _Spectral_peak_list.Experiment_name '2D 1H-15N HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; NOESYTYPE 1 13C-NOESY AXISORDER 1 ChH 39.413 3.572 3.572 3593512.37 C32CB C32HB2 C32HB2 42.421 2.992 2.992 3032502.39 K25CE K25HE2 K25HE2 29.288 1.672 1.672 2969385.35 K34CD K34HD2 K34HD2 36.298 2.301 2.301 2760740.71 E38CG E38HG2 E38HG2 36.280 2.250 2.250 2254509.91 E23CG E23HG2 E23HG2 41.894 2.970 2.970 1720479.81 K34CE K34HE2 K34HE2 29.808 2.024 2.024 1383009.96 E38CB E38HB2 E38HB2 37.009 2.312 2.312 1337798.03 E6CG E6HG3 E6HG3 27.819 1.793 1.793 1180658.18 Q17CB Q17HB2 Q17HB2 29.473 1.578 1.578 1031030.98 K8CD K8HD2 K8HD2 29.363 2.091 2.091 832123.92 E22CB E22HB2 E22HB2 25.207 1.639 1.639 822649.72 K30CG K30HG2 K30HG2 32.808 1.897 1.897 751233.31 K34CB K34HB2 K34HB2 34.117 2.530 2.530 702329.25 Q13CG Q13HG2 Q13HG2 33.098 1.777 1.777 623400.91 K25CB K25HB2 K25HB2 29.230 1.822 1.822 603576.19 E6CB E6HB3 E6HB3 37.153 3.224 3.224 576194.23 C14CB C14HB3 C14HB3 41.366 1.821 1.821 532194.11 L7CB L7HB2 L7HB2 56.368 4.282 4.282 499498.00 Q19CA Q19HA Q19HA 36.185 2.402 2.402 492621.94 E22CG E22HG2 E22HG2 37.009 2.267 2.267 475934.30 E6CG E6HG2 E6HG2 56.200 4.359 4.359 369592.21 L47CA L47HA L47HA 30.296 1.799 1.799 368388.38 R18CB R18HB3 R18HB3 24.895 1.364 1.364 322926.27 K8CG K8HG2 K8HG2 38.331 2.958 2.958 313363.94 Y36CB Y36HB3 Y36HB3 59.303 4.058 4.058 312462.39 K30CA K30HA K30HA 30.296 1.751 1.751 306684.17 R18CB R18HB2 R18HB2 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . 'not observed' 4194.631 Hz . . . 4.773 . . 31015 9 2 . . N 15 HN . 'not observed' 1800 Hz . . . 119.147 . . 31015 9 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_10 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_10 _Spectral_peak_list.Entry_ID 31015 _Spectral_peak_list.ID 10 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 9 _Spectral_peak_list.Experiment_name '3D CBCA(CO)NH' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 N15 PV31_phage_10pt2_Hz_gNhsqc_IPAP_051021_upfield.nv 4194.63085937 1800.0 599.549987793 60.7589988708 H1.L H1.P H1.W H1.B H1.E H1.J H1.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {7.h} 7.63471 0.04982 0.06923 ++ {0.0} {} {7.n} 122.62176 0.26573 0.41215 ++ {0.0} {} 0.0 1.1322 0 {} 0 0 0 1 {8.h} 7.82677 0.07891 0.11273 ++ {0.0} {} {8.n} 118.36504 0.22676 0.22048 ++ {0.0} {} 0.0 0.5037 0 {} 0 0 0 2 {9.h} 7.93004 0.05763 0.11294 ++ {0.0} {} {9.n} 118.81893 0.29076 0.67085 ++ {0.0} {} 0.0 1.3439 0 {} 0 0 0 3 {10.h} 8.06984 0.03613 0.17210 ++ {0.0} {} {10.n} 120.43320 0.23458 1.58057 ++ {0.0} {} 0.0 4.7958 0 {} 0 0 0 4 {11.h} 8.32755 0.05699 0.05292 ++ {0.0} {} {11.n} 118.09787 0.25784 0.23764 ++ {0.0} {} 0.0 0.4705 0 {} 0 0 0 5 {} 8.26750 0.11050 0.15780 ++ {0.0} {} {} 121.77000 0.40100 0.57280 ++ {0.0} {} 0.0 0.7780 0 {} 0 0 0 6 {13.h} 8.19181 0.04665 0.06319 ++ {0.0} {} {13.n} 116.24827 0.23983 0.31806 ++ {0.0} {} 0.0 1.2296 0 {} 0 0 0 7 {14.h} 7.70856 0.04809 0.06714 ++ {0.0} {} {14.n} 115.82533 0.25249 0.38678 ++ {0.0} {} 0.0 1.4190 0 {} 0 0 0 8 {15.h} 7.43554 0.06752 0.03919 ++ {0.0} {} {15.n} 115.61104 0.24261 0.15935 ++ {0.0} {} 0.0 0.5540 0 {} 0 0 0 9 {20.h} 7.18560 0.06764 0.06488 ++ {0.0} {} {20.n} 118.55686 0.22711 0.21540 ++ {0.0} {} 0.0 0.7617 0 {} 0 0 0 10 {21.h} 8.53194 0.08512 0.08587 ++ {0.0} {} {21.n} 120.88442 0.19078 0.19155 ++ {0.0} {} 0.0 0.8192 0 {} 0 0 0 11 {22.h} 8.45210 0.04484 0.04051 ++ {0.0} {} {22.n} 117.01672 0.30167 0.25008 ++ {0.0} {} 0.0 0.7390 0 {} 0 0 0 12 {23.h} 8.12277 0.04478 0.06539 ++ {0.0} {} {23.n} 120.40197 0.24709 0.43047 ++ {0.0} {} 0.0 1.6104 0 {} 0 0 0 13 {24.h} 8.73029 0.04478 0.06539 ++ {0.0} {} {24.n} 120.15664 0.24709 0.43047 ++ {0.0} {} 0.0 1.6104 0 {} 0 0 0 14 {25.h} 8.59850 0.08512 0.11408 ++ {0.0} {} {25.n} 120.94576 0.19078 0.22389 ++ {0.0} {} 0.0 0.8192 0 {} 0 0 0 15 {26.h} 7.88029 0.06288 0.09330 ++ {0.0} {} {26.n} 121.30859 0.30542 0.40377 ++ {0.0} {} 0.0 0.8276 0 {} 0 0 0 16 {27.h} 8.36484 0.08944 0.12776 ++ {0.0} {} {27.n} 119.21017 0.38383 0.72827 ++ {0.0} {} 0.0 1.4355 0 {} 0 0 0 17 {29.h} 8.20280 0.04879 0.18789 ++ {0.0} {} {29.n} 124.90527 0.21468 1.83509 ++ {0.0} {} 0.0 2.8305 0 {} 0 0 0 18 {} 8.27409 0.04414 0.12989 ++ {0.0} {} {} 119.17342 0.33258 1.07579 ++ {0.0} {} 0.0 2.1027 0 {} 0 0 0 19 {31.h} 8.28263 0.05021 0.09123 ++ {0.0} {} {31.n} 109.42641 0.22329 0.47877 ++ {0.0} {} 0.0 1.7271 0 {} 0 0 0 20 {32.h} 8.07560 0.04841 0.19604 ++ {0.0} {} {32.n} 120.40420 0.27999 1.14038 ++ {0.0} {} 0.0 2.6048 0 {} 0 0 0 21 {33.h} 7.75596 0.06397 0.08130 ++ {0.0} {} {33.n} 118.33076 0.23243 0.31094 ++ {0.0} {} 0.0 0.8034 0 {} 0 0 0 22 {28.h} 8.24486 0.06015 0.15392 ++ {0.0} {} {28.n} 120.80300 0.31040 1.01721 ++ {0.0} {} 0.0 1.8719 0 {} 0 0 0 23 {35.h} 8.09170 0.05061 0.08869 ++ {0.0} {} {35.n} 118.29813 0.20470 0.40845 ++ {0.0} {} 0.0 1.6712 0 {} 0 0 0 24 {36.h} 8.00001 0.06164 0.07663 ++ {0.0} {} {36.n} 116.08014 0.34183 0.43770 ++ {0.0} {} 0.0 0.8444 0 {} 0 0 0 25 {37.h} 7.98236 0.03613 0.17210 ++ {0.0} {} {37.n} 120.50780 0.23458 1.58057 ++ {0.0} {} 0.0 4.7958 0 {} 0 0 0 26 {38.h} 8.04893 0.06015 0.15392 ++ {0.0} {} {38.n} 119.21946 0.31040 1.01721 ++ {0.0} {} 0.0 1.8719 0 {} 0 0 0 27 {39.h} 8.23224 0.04414 0.14947 ++ {0.0} {} {39.n} 119.06303 0.33258 1.11748 ++ {0.0} {} 0.0 2.1027 0 {} 0 0 0 28 {} 8.20172 0.04879 0.18789 ++ {0.0} {} {} 120.84624 0.21468 1.85761 ++ {0.0} {} 0.0 2.8305 0 {} 0 0 0 29 {48.h} 8.17696 0.03314 0.20292 ++ {0.0} {} {48.n} 119.82001 0.25046 0.84008 ++ {0.0} {} 0.0 4.0490 0 {} 0 0 0 30 {12.h} 8.30955 0.08600 0.12286 ++ {0.0} {} {12.n} 120.75636 0.32200 0.50414 ++ {0.0} {} 0.0 1.8734 0 {} 0 0 0 31 {46.h} 8.27196 0.04402 0.09770 ++ {0.0} {} {46.n} 120.08049 0.27506 0.95472 ++ {0.0} {} 0.0 3.9804 0 {} 0 0 0 32 {47.h} 8.02497 0.03613 0.05560 ++ {0.0} {} {47.n} 121.40012 0.23458 0.39120 ++ {0.0} {} 0.0 4.7958 0 {} 0 0 0 33 {45.h} 8.24277 0.04940 0.10331 ++ {0.0} {} {45.n} 120.57689 0.34174 0.74169 ++ {0.0} {} 0.0 3.3262 0 {} 0 0 0 34 {34.h} 8.01970 0.04469 0.06718 ++ {0.0} {} {34.n} 119.13830 0.21468 0.41928 ++ {0.0} {} 0.0 2.8305 0 {} 0 0 0 35 {30.h} 8.27250 0.02595 0.05826 ++ {0.0} {} {30.n} 118.10000 0.18182 0.63611 ++ {0.0} {} 0.0 15.0441 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . 'not observed' 3006.698 Hz . . . 4.775 . . 31015 10 2 . . C 13 C-aliphatic . 'not observed' 9648.514 Hz . . . 45.114 . . 31015 10 3 . . N 15 HN . 'not observed' 1458.071 Hz . . . 119.1549 . . 31015 10 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_11 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_11 _Spectral_peak_list.Entry_ID 31015 _Spectral_peak_list.ID 11 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '3D HNCACB' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 N15 PV31_phage_10pt2_Hz_gNhsqc_IPAP_051021_downfield.nv 4194.63085937 1800.0 599.549987793 60.7589988708 H1.L H1.P H1.W H1.B H1.E H1.J H1.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {7.h} 7.63579 0.04989 0.09574 ++ {0.0} {} {7.n} 123.74767 0.16515 0.33119 ++ {0.0} {} 0.0 1.5866 0 {} 0 0 0 1 {8.h} 7.84474 0.07891 0.11273 ++ {0.0} {} {8.n} 119.31517 0.25270 0.31017 ++ {0.0} {} 0.0 0.7341 0 {} 0 0 0 2 {9.h} 7.93107 0.05592 0.11923 ++ {0.0} {} {9.n} 119.79710 0.19252 0.52988 ++ {0.0} {} 0.0 1.9033 0 {} 0 0 0 3 {10.h} 8.07684 0.07734 0.21795 ++ {0.0} {} {10.n} 121.52818 0.33587 1.97309 ++ {0.0} {} 0.0 3.6300 0 {} 0 0 0 4 {11.h} 8.33191 0.09541 0.14111 ++ {0.0} {} {11.n} 119.16041 0.18369 0.30096 ++ {0.0} {} 0.0 1.0191 0 {} 0 0 0 5 {12.h} 8.32707 0.06385 0.15714 ++ {0.0} {} {12.n} 121.84161 0.40125 0.70013 ++ {0.0} {} 0.0 2.1430 0 {} 0 0 0 6 {13.h} 8.19421 0.05455 0.09367 ++ {0.0} {} {13.n} 117.32789 0.17108 0.34610 ++ {0.0} {} 0.0 1.6966 0 {} 0 0 0 7 {14.h} 7.71021 0.04825 0.09868 ++ {0.0} {} {14.n} 116.97343 0.17241 0.36775 ++ {0.0} {} 0.0 1.9464 0 {} 0 0 0 8 {15.h} 7.42967 0.04382 0.04884 ++ {0.0} {} {15.n} 116.69356 0.18669 0.20586 ++ {0.0} {} 0.0 0.5980 0 {} 0 0 0 9 {20.h} 7.17949 0.05884 0.09278 ++ {0.0} {} {20.n} 120.27458 0.16639 0.24082 ++ {0.0} {} 0.0 0.9918 0 {} 0 0 0 10 {21.h} 8.53191 0.07991 0.12983 ++ {0.0} {} {21.n} 122.84056 0.21540 0.30979 ++ {0.0} {} 0.0 1.0494 0 {} 0 0 0 11 {22.h} 8.46217 0.04658 0.06600 ++ {0.0} {} {22.n} 118.10212 0.21154 0.33264 ++ {0.0} {} 0.0 0.9615 0 {} 0 0 0 12 {23.h} 8.13008 0.04483 0.26304 ++ {0.0} {} {23.n} 121.40333 0.24270 1.20931 ++ {0.0} {} 0.0 2.8134 0 {} 0 0 0 13 {24.h} 8.72852 0.04697 0.09805 ++ {0.0} {} {24.n} 121.34280 0.20900 0.39898 ++ {0.0} {} 0.0 2.3842 0 {} 0 0 0 14 {25.h} 8.59899 0.09057 0.10363 ++ {0.0} {} {25.n} 122.05013 0.18804 0.23563 ++ {0.0} {} 0.0 0.7639 0 {} 0 0 0 15 {26.h} 7.88492 0.08953 0.13065 ++ {0.0} {} {26.n} 122.25546 0.21720 0.34708 ++ {0.0} {} 0.0 1.1002 0 {} 0 0 0 16 {27.h} 8.34723 0.09462 0.21623 ++ {0.0} {} {27.n} 120.18604 0.23648 0.75467 ++ {0.0} {} 0.0 1.7210 0 {} 0 0 0 17 {28.h} 8.24486 0.04974 0.17286 ++ {0.0} {} {28.n} 122.02828 0.25222 0.70013 ++ {0.0} {} 0.0 3.6343 0 {} 0 0 0 18 {29.h} 8.20297 0.05411 0.07331 ++ {0.0} {} {29.n} 125.95877 0.21531 0.30773 ++ {0.0} {} 0.0 1.2027 0 {} 0 0 0 19 {30.h} 8.27248 0.03645 0.10386 ++ {0.0} {} {30.n} 119.15650 0.09123 0.28259 ++ {0.0} {} 0.0 0.9649 0 {} 0 0 0 20 {31.h} 8.28245 0.04574 0.08109 ++ {0.0} {} {31.n} 110.60672 0.14682 0.33211 ++ {0.0} {} 0.0 2.1102 0 {} 0 0 0 21 {32.h} 8.07564 0.07734 0.21795 ++ {0.0} {} {32.n} 121.52817 0.33587 1.79490 ++ {0.0} {} 0.0 3.6300 0 {} 0 0 0 22 {33.h} 7.75295 0.03229 0.07977 ++ {0.0} {} {33.n} 119.31614 0.22692 0.25152 ++ {0.0} {} 0.0 0.7926 0 {} 0 0 0 23 {} 8.03284 0.06072 0.22586 ++ {0.0} {} {} 120.48597 0.27018 0.57283 ++ {0.0} {} 0.0 2.2315 0 {} 0 0 0 24 {35.h} 8.09196 0.04871 0.11945 ++ {0.0} {} {35.n} 119.56375 0.18202 0.37020 ++ {0.0} {} 0.0 2.7113 0 {} 0 0 0 25 {36.h} 7.99883 0.05920 0.08886 ++ {0.0} {} {36.n} 117.22875 0.25819 0.41883 ++ {0.0} {} 0.0 1.3783 0 {} 0 0 0 26 {37.h} 7.98301 0.05787 0.08267 ++ {0.0} {} {37.n} 121.64301 0.20918 0.43100 ++ {0.0} {} 0.0 1.5316 0 {} 0 0 0 27 {38.h} 8.08266 0.04430 0.02807 ++ {0.0} {} {38.n} 120.48476 0.09845 0.04606 ++ {0.0} {} 0.0 0.5374 0 {} 0 0 0 28 {39.h} 8.23031 0.04483 0.16036 ++ {0.0} {} {39.n} 120.45676 0.24270 1.20931 ++ {0.0} {} 0.0 2.8134 0 {} 0 0 0 29 {45.h} 8.19109 0.04974 0.17286 ++ {0.0} {} {45.n} 122.01832 0.25222 0.70013 ++ {0.0} {} 0.0 3.6343 0 {} 0 0 0 30 {47.h} 8.02435 0.03288 0.06945 ++ {0.0} {} {47.n} 122.88467 0.22410 0.58988 ++ {0.0} {} 0.0 4.9578 0 {} 0 0 0 31 {48.h} 8.17600 0.03538 0.17286 ++ {0.0} {} {48.n} 121.31172 0.20056 0.89071 ++ {0.0} {} 0.0 4.4636 0 {} 0 0 0 32 {46.h} 8.27246 0.04847 0.09770 ++ {0.0} {} {46.n} 121.60551 0.27328 0.70013 ++ {0.0} {} 0.0 4.1863 0 {} 0 0 0 33 {34.h} 8.01211 0.04175 0.07035 ++ {0.0} {} {34.n} 120.29584 0.19031 0.36848 ++ {0.0} {} 0.0 3.1463 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . 'not observed' 3006.698 Hz . . . 4.775 . . 31015 11 2 . . C 13 C-aliphatic . 'not observed' 9648.514 Hz . . . 45.114 . . 31015 11 3 . . N 15 HN . 'not observed' 1458.071 Hz . . . 119.149 . . 31015 11 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_12 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_12 _Spectral_peak_list.Entry_ID 31015 _Spectral_peak_list.ID 12 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '3D C(CO)NH' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 N15 PV31_nt_16_gNhsqc_IPAP_050921_downfield.nv 4194.63085937 1800.0 599.549987793 60.7589988708 H1.L H1.P H1.W H1.B H1.E H1.J H1.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {7.h} 7.67453 0.03779 0.08964 ++ {0.0} {} {7.n} 123.78242 0.17811 0.41457 ++ {0.0} {} 0.0 4.8904 0 {} 0 0 0 1 {8.h} 7.86771 0.03782 0.07970 ++ {0.0} {} {8.n} 119.34998 0.18689 0.36825 ++ {0.0} {} 0.0 4.1349 0 {} 0 0 0 2 {9.h} 7.94695 0.03888 0.13274 ++ {0.0} {} {9.n} 120.02403 0.20421 0.80842 ++ {0.0} {} 0.0 7.0045 0 {} 0 0 0 3 {10.h} 8.10672 0.03444 0.07268 ++ {0.0} {} {10.n} 121.67418 0.20482 0.59041 ++ {0.0} {} 0.0 5.5154 0 {} 0 0 0 4 {11.h} 8.32551 0.03938 0.14495 ++ {0.0} {} {11.n} 119.20901 0.21750 0.59621 ++ {0.0} {} 0.0 4.4190 0 {} 0 0 0 5 {12.h} 8.31617 0.04276 0.09770 ++ {0.0} {} {12.n} 121.91679 0.23547 1.65357 ++ {0.0} {} 0.0 7.6111 0 {} 0 0 0 6 {13.h} 8.21221 0.02832 0.07174 ++ {0.0} {} {13.n} 117.41544 0.18739 0.44902 ++ {0.0} {} 0.0 8.5591 0 {} 0 0 0 7 {14.h} 7.72023 0.02746 0.05889 ++ {0.0} {} {14.n} 117.03329 0.17041 0.42042 ++ {0.0} {} 0.0 6.5883 0 {} 0 0 0 8 {15.h} 7.42829 0.03436 0.06998 ++ {0.0} {} {15.n} 116.70023 0.17483 0.41961 ++ {0.0} {} 0.0 4.6730 0 {} 0 0 0 9 {20.h} 7.17647 0.04139 0.08462 ++ {0.0} {} {20.n} 120.27087 0.21935 0.42430 ++ {0.0} {} 0.0 3.6600 0 {} 0 0 0 10 {21.h} 8.52800 0.03866 0.10329 ++ {0.0} {} {21.n} 122.70875 0.16864 0.42724 ++ {0.0} {} 0.0 5.9859 0 {} 0 0 0 11 {22.h} 8.45020 0.03225 0.07135 ++ {0.0} {} {22.n} 118.11425 0.22201 0.66028 ++ {0.0} {} 0.0 4.8133 0 {} 0 0 0 12 {23.h} 8.15220 0.03737 0.08267 ++ {0.0} {} {23.n} 121.64335 0.19342 0.82742 ++ {0.0} {} 0.0 12.1787 0 {} 0 0 0 13 {24.h} 8.75801 0.03189 0.09034 ++ {0.0} {} {24.n} 121.40046 0.19124 0.45577 ++ {0.0} {} 0.0 8.6507 0 {} 0 0 0 14 {25.h} 8.60518 0.03373 0.09425 ++ {0.0} {} {25.n} 122.08342 0.18172 0.43986 ++ {0.0} {} 0.0 6.2502 0 {} 0 0 0 15 {26.h} 7.89186 0.02646 0.08516 ++ {0.0} {} {25.n} 122.43752 0.17923 0.47750 ++ {0.0} {} 0.0 9.4132 0 {} 0 0 0 16 {28.h} 8.20657 0.04735 0.06764 ++ {0.0} {} {28.n} 122.03834 0.20459 1.08202 ++ {0.0} {} 0.0 8.6715 0 {} 0 0 0 17 {29.h} 8.20884 0.03177 0.07193 ++ {0.0} {} {29.n} 126.07040 0.17678 0.43170 ++ {0.0} {} 0.0 6.9026 0 {} 0 0 0 18 {30.h} 8.28806 0.04056 0.28985 ++ {0.0} {} {30.n} 119.85645 0.21144 0.95472 ++ {0.0} {} 0.0 7.7025 0 {} 0 0 0 19 {31.h} 8.29836 0.03615 0.10573 ++ {0.0} {} {31.n} 110.81794 0.17428 0.41772 ++ {0.0} {} 0.0 7.0449 0 {} 0 0 0 20 {32.h} 8.09487 0.05787 0.08267 ++ {0.0} {} {32.n} 121.60790 0.34466 2.95367 ++ {0.0} {} 0.0 9.1150 0 {} 0 0 0 21 {33.h} 7.75699 0.03691 0.08359 ++ {0.0} {} {33.n} 119.30579 0.21468 0.53880 ++ {0.0} {} 0.0 5.9499 0 {} 0 0 0 22 {34.h} 7.98349 0.04735 0.06764 ++ {0.0} {} {34.n} 120.40331 0.17281 1.35045 ++ {0.0} {} 0.0 6.7722 0 {} 0 0 0 23 {35.h} 8.09039 0.03573 0.15531 ++ {0.0} {} {35.n} 119.54043 0.18796 1.21158 ++ {0.0} {} 0.0 7.9243 0 {} 0 0 0 24 {36.h} 8.00364 0.03444 0.07268 ++ {0.0} {} {36.n} 117.17293 0.20482 0.59041 ++ {0.0} {} 0.0 5.5154 0 {} 0 0 0 25 {37.h} 7.97827 0.03791 0.17286 ++ {0.0} {} {37.n} 121.77074 0.20801 1.20886 ++ {0.0} {} 0.0 4.7551 0 {} 0 0 0 26 {38.h} 8.02925 0.05787 0.08267 ++ {0.0} {} {38.n} 120.47520 0.24303 1.30744 ++ {0.0} {} 0.0 5.5586 0 {} 0 0 0 27 {39.h} 8.24380 0.06394 0.21795 ++ {0.0} {} {39.n} 120.33007 0.29482 1.59120 ++ {0.0} {} 0.0 5.1910 0 {} 0 0 0 28 {45.h} 8.24882 0.04735 0.06764 ++ {0.0} {} {45.n} 121.98096 0.25827 0.70013 ++ {0.0} {} 0.0 6.8733 0 {} 0 0 0 29 {46.h} 8.27536 0.04801 0.14280 ++ {0.0} {} {46.n} 121.50992 0.29001 0.82742 ++ {0.0} {} 0.0 7.4973 0 {} 0 0 0 30 {47.h} 8.02479 0.03508 0.13405 ++ {0.0} {} {47.n} 122.79268 0.19684 1.83682 ++ {0.0} {} 0.0 8.8668 0 {} 0 0 0 31 {48.h} 8.17304 0.03698 0.27808 ++ {0.0} {} {48.n} 121.18732 0.25068 0.82742 ++ {0.0} {} 0.0 7.8204 0 {} 0 0 0 32 {27.h} 8.37137 0.03503 0.18789 ++ {0.0} {} {27.n} 120.37051 0.24645 0.95472 ++ {0.0} {} 0.0 10.5363 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . 'not observed' 3002.602 Hz . . . 4.775 . . 31015 12 2 . . C 13 C . 'not observed' 9650.181 Hz . . . 43.140 . . 31015 12 3 . . N 15 HN . 'not observed' 1458.284 Hz . . . 119.150 . . 31015 12 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_list_13 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_list_13 _Spectral_peak_list.Entry_ID 31015 _Spectral_peak_list.ID 13 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '3D HNCO' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 3 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $assigned_chemical_shifts_1 _Spectral_peak_list.Details . _Spectral_peak_list.Text_data_format text _Spectral_peak_list.Text_data ; label dataset sw sf H1 N15 PV31_nt_16_gNhsqc_IPAP_050921_upfield.nv 4194.63085937 1800.0 599.549987793 60.7589988708 H1.L H1.P H1.W H1.B H1.E H1.J H1.U N15.L N15.P N15.W N15.B N15.E N15.J N15.U vol int stat comment flag0 flag8 flag9 0 {7.h} 7.67419 0.03842 0.06755 ++ {0.0} {} {7.n} 122.25014 0.19409 0.34308 ++ {0.0} {} 0.0 3.6249 0 {} 0 0 0 1 {8.h} 7.85695 0.03082 0.06208 ++ {0.0} {} {8.n} 117.84276 0.19668 0.45701 ++ {0.0} {} 0.0 4.1653 0 {} 0 0 0 2 {9.h} 7.94720 0.03806 0.07891 ++ {0.0} {} {9.n} 118.48677 0.25485 0.68828 ++ {0.0} {} 0.0 4.9745 0 {} 0 0 0 3 {10.h} 8.09442 0.04896 0.08267 ++ {0.0} {} {10.n} 120.04588 0.40822 2.04987 ++ {0.0} {} 0.0 7.5667 0 {} 0 0 0 4 {11.h} 8.32610 0.03539 0.05416 ++ {0.0} {} {11.n} 117.64745 0.25099 0.39146 ++ {0.0} {} 0.0 3.0981 0 {} 0 0 0 5 {12.h} 8.31632 0.04975 0.09770 ++ {0.0} {} {12.n} 120.35764 0.37471 1.34161 ++ {0.0} {} 0.0 6.1764 0 {} 0 0 0 6 {13.h} 8.21197 0.02956 0.05881 ++ {0.0} {} {13.n} 115.86746 0.21974 0.45958 ++ {0.0} {} 0.0 6.5099 0 {} 0 0 0 7 {14.h} 7.72058 0.02698 0.04899 ++ {0.0} {} {14.n} 115.48384 0.21769 0.45700 ++ {0.0} {} 0.0 5.2462 0 {} 0 0 0 8 {15.h} 7.42829 0.03509 0.05626 ++ {0.0} {} {15.n} 115.16338 0.23770 0.38122 ++ {0.0} {} 0.0 3.5443 0 {} 0 0 0 9 {20.h} 7.17649 0.04325 0.06493 ++ {0.0} {} {20.n} 118.72579 0.23531 0.34920 ++ {0.0} {} 0.0 2.9624 0 {} 0 0 0 10 {21.h} 8.52754 0.03735 0.07365 ++ {0.0} {} {21.n} 121.16721 0.21969 0.42053 ++ {0.0} {} 0.0 5.1874 0 {} 0 0 0 11 {22.h} 8.45063 0.03038 0.05007 ++ {0.0} {} {22.n} 116.58249 0.24746 0.46125 ++ {0.0} {} 0.0 3.7289 0 {} 0 0 0 12 {23.h} 8.15225 0.04045 0.06764 ++ {0.0} {} {23.n} 120.10255 0.25686 0.82742 ++ {0.0} {} 0.0 8.7579 0 {} 0 0 0 13 {24.h} 8.75791 0.03184 0.06278 ++ {0.0} {} {24.n} 119.84754 0.22994 0.45531 ++ {0.0} {} 0.0 6.5400 0 {} 0 0 0 14 {25.h} 8.60521 0.03387 0.06346 ++ {0.0} {} {25.n} 120.52794 0.22772 0.42150 ++ {0.0} {} 0.0 4.8095 0 {} 0 0 0 15 {26.h} 7.89214 0.03302 0.07385 ++ {0.0} {} {26.n} 120.89133 0.22403 0.59046 ++ {0.0} {} 0.0 7.0195 0 {} 0 0 0 16 {27.h} 8.37152 0.03546 0.14546 ++ {0.0} {} {27.n} 118.81979 0.30723 0.95472 ++ {0.0} {} 0.0 8.2096 0 {} 0 0 0 17 {28.h} 8.20708 0.03683 0.05261 ++ {0.0} {} {28.n} 120.49208 0.28297 1.08202 ++ {0.0} {} 0.0 6.6964 0 {} 0 0 0 18 {29.h} 8.20912 0.03204 0.05807 ++ {0.0} {} {29.n} 124.51340 0.23600 0.49542 ++ {0.0} {} 0.0 5.2779 0 {} 0 0 0 19 {30.h} 8.28912 0.03483 0.08424 ++ {0.0} {} {30.n} 118.30669 0.20252 0.45486 ++ {0.0} {} 0.0 4.9278 0 {} 0 0 0 20 {31.h} 8.29830 0.03642 0.09673 ++ {0.0} {} {31.n} 109.25168 0.22198 0.54447 ++ {0.0} {} 0.0 5.0825 0 {} 0 0 0 21 {32.h} 8.09442 0.04896 0.08267 ++ {0.0} {} {32.n} 120.04588 0.40822 2.70974 ++ {0.0} {} 0.0 7.5667 0 {} 0 0 0 22 {33.h} 7.75645 0.03709 0.07645 ++ {0.0} {} {33.n} 117.76150 0.25796 0.67166 ++ {0.0} {} 0.0 4.6999 0 {} 0 0 0 23 {34.h} 7.98325 0.04735 0.06764 ++ {0.0} {} {34.n} 118.85925 0.22496 1.60735 ++ {0.0} {} 0.0 5.0444 0 {} 0 0 0 24 {35.h} 8.08975 0.03151 0.08766 ++ {0.0} {} {35.n} 117.99670 0.21755 0.74067 ++ {0.0} {} 0.0 5.5941 0 {} 0 0 0 25 {36.h} 8.00401 0.03444 0.06715 ++ {0.0} {} {36.n} 115.62830 0.27032 0.74014 ++ {0.0} {} 0.0 4.2159 0 {} 0 0 0 26 {37.h} 7.97855 0.04179 0.19367 ++ {0.0} {} {37.n} 120.23211 0.24095 1.71850 ++ {0.0} {} 0.0 3.9859 0 {} 0 0 0 27 {38.h} 8.02889 0.04735 0.06764 ++ {0.0} {} {38.n} 118.92135 0.29364 1.25282 ++ {0.0} {} 0.0 4.3902 0 {} 0 0 0 28 {39.h} 8.23891 0.04160 0.17796 ++ {0.0} {} {39.n} 118.80956 0.27437 0.82742 ++ {0.0} {} 0.0 3.8492 0 {} 0 0 0 29 {45.h} 8.24847 0.04735 0.06764 ++ {0.0} {} {45.n} 120.43627 0.30308 0.82742 ++ {0.0} {} 0.0 6.6245 0 {} 0 0 0 30 {46.h} 8.27515 0.05066 0.12776 ++ {0.0} {} {46.n} 119.97131 0.32074 0.82742 ++ {0.0} {} 0.0 6.9769 0 {} 0 0 0 31 {47.h} 8.02342 0.03579 0.15595 ++ {0.0} {} {47.n} 121.22613 0.23593 1.46390 ++ {0.0} {} 0.0 8.3813 0 {} 0 0 0 32 {48.h} 8.17357 0.03849 0.12776 ++ {0.0} {} {48.n} 119.65257 0.28314 0.70013 ++ {0.0} {} 0.0 6.9219 0 {} 0 0 0 33 {} 8.29847 0.04735 0.06764 ++ {0.0} {} {} 122.14140 0.40098 0.57283 ++ {0.0} {} 0.0 0.9931 0 {} 0 0 0 ; loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 HN . 'not observed' 3006.698 Hz . . . 4.775 . . 31015 13 2 . . C 13 CO . 'not observed' 3015.161 Hz . . . 174.114 . . 31015 13 3 . . N 15 HN . 'not observed' 1458.071 Hz . . . 119.149 . . 31015 13 stop_ save_