data_bmse000763 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000763 _Entry.Title nonactin _Entry.Version_type update _Entry.Submission_date 2010-07-19 _Entry.Accession_date 2010-07-19 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-07-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000763 _Entry.BMRB_internal_directory_name nonactin loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000763 2 Mark Anderson E. bmse000763 3 John Markley L. bmse000763 4 Ravi Rapolu ? bmse000763 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000763 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000763 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 40 bmse000763 '1H chemical shifts' 80 bmse000763 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2010-07-19 2010-07-19 original BMRB 'Original spectra from MMC' bmse000763 2 . . 2010-08-06 2010-07-19 update Author '1H_13C_HSQC data updated' bmse000763 3 . . 2010-10-08 2010-07-19 update BMRB 'Removed empty loops for database compliance' bmse000763 4 . . 2010-10-12 2010-07-19 update BMRB 'Corrected C Atom_group in chem shift reference' bmse000763 5 . . 2010-11-16 2010-07-19 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000763 6 . . 2010-12-01 2010-07-19 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000763 7 . . 2011-04-04 2010-07-19 update BMRB 'Added Provenance tag to chem_comp' bmse000763 8 . . 2011-09-09 2010-07-19 update BMRB 'Brought up to date with latest Dictionary' bmse000763 9 . . 2011-12-14 2010-07-19 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000763 10 . . 2012-07-24 2010-07-19 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000763 11 . . 2012-09-13 2010-07-19 update BMRB 'Added PubChem SID 111677889 to database loop' bmse000763 12 . . 2012-10-17 2010-07-19 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000763 13 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000763 14 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000763 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000763 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000763 1 2 T. Barrett T. ? bmse000763 1 3 D. Benson D. A. bmse000763 1 4 S. Bryant S. H. bmse000763 1 5 K. Canese K. ? bmse000763 1 6 V. Chetvenin V. ? bmse000763 1 7 D. Church D. M. bmse000763 1 8 M. DiCuccio M. ? bmse000763 1 9 R. Edgar R. ? bmse000763 1 10 S. Federhen S. ? bmse000763 1 11 L. Geer L. Y. bmse000763 1 12 W. Helmberg W. ? bmse000763 1 13 Y. Kapustin Y. ? bmse000763 1 14 D. Kenton D. L. bmse000763 1 15 O. Khovayko O. ? bmse000763 1 16 D. Lipman D. J. bmse000763 1 17 T. Madden T. L. bmse000763 1 18 D. Maglott D. R. bmse000763 1 19 J. Ostell J. ? bmse000763 1 20 K. Pruitt K. D. bmse000763 1 21 G. Schuler G. D. bmse000763 1 22 L. Schriml L. M. bmse000763 1 23 E. Sequeira E. ? bmse000763 1 24 S. Sherry S. T. bmse000763 1 25 K. Sirotkin K. ? bmse000763 1 26 A. Souvorov A. ? bmse000763 1 27 G. Starchenko G. ? bmse000763 1 28 T. Suzek T. O. bmse000763 1 29 R. Tatusov R. ? bmse000763 1 30 T. Tatusova T. A. bmse000763 1 31 L. Bagner L. ? bmse000763 1 32 E. Yaschenko E. ? bmse000763 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000763 _Assembly.ID 1 _Assembly.Name nonactin _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 nonactin 1 $nonactin yes native no no bmse000763 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_nonactin _Entity.Sf_category entity _Entity.Sf_framecode nonactin _Entity.Entry_ID bmse000763 _Entity.ID 1 _Entity.Name nonactin _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000763 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID bmse000763 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $nonactin n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000763 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID bmse000763 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $nonactin 'chemical synthesis' bmse000763 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000763 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name nonactin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000763 _Chem_comp.InChI_code InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36- _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C40 H64 O12' _Chem_comp.Formula_weight 736.92896 _Chem_comp.Formula_mono_iso_wt_nat 736.4397775196 _Chem_comp.Formula_mono_iso_wt_13C 776.5739710316 _Chem_comp.Formula_mono_iso_wt_15N 736.4397775196 _Chem_comp.Formula_mono_iso_wt_13C_15N 776.5739710316 _Chem_comp.Image_file_name bmse000763.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000763.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Nonactin synonym bmse000763 1 'Macrotetrolide analogue' synonym bmse000763 1 ; 4,13,22,31,37,38,39,40-Octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone, 2,5,11,14,20,23,29,32-octamethyl-, [1R-(1R*,2R*,5R*,7R*,10S*,11S*,14S*,16S*,19R*,20R*,23R*,25R*,28S*,29S*,32S*,34S*)]- ; synonym bmse000763 1 Werramycin-A synonym bmse000763 1 NONACTIN synonym bmse000763 1 'Ammonium ionophore' synonym bmse000763 1 ; 4,13,22,31,37,38,39,40-Octaoxapentacyclo(32.2.1.1(sup 7,10).1(sup 16,19).1(sup 25,28))tetracontane-3,12,21,30-tetrone, 2,5,11,14,20,23,29,32-octamethyl-, (1R-(1R*,2R*,5R*,7R*,10S*,11S*,14S*,16S*,19R*,20R*,23R*,25R*,28S*,29S*,32S*,34S*))- ; synonym bmse000763 1 '5342 PFW 19' synonym bmse000763 1 ; 4,13,22,31,37,38,39,40-Octaoxapentacyclo[32.2.1.17,10.116,19.125,28]tetracontane-3,12,21,30-tetrone, 2,5,11,14,20,23,29,32-octamethyl- ; synonym bmse000763 1 ; 4,13,22,31,37,38,39,40-Octaoxapentacyclo(32.2.1.17,10.116,19.125,28)tetracontane-3,12,21,30-tetrone, 2,5,11,14,20,23,29,32-octamethyl- (8CI) ; synonym bmse000763 1 'Antibiotic from Actinomycete' synonym bmse000763 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36- ; INCHI na na bmse000763 1 InChI=1S/C40H64O12/c1-21-17-29-9-13-34(49-29)26(6)38(42)46-23(3)19-31-11-15-36(51-31)28(8)40(44)48-24(4)20-32-12-16-35(52-32)27(7)39(43)47-22(2)18-30-10-14-33(50-30)25(5)37(41)45-21/h21-36H,9-20H2,1-8H3/t21-,22+,23+,24-,25-,26+,27+,28-,29-,30+,31+,32-,33-,34+,35+,36- INCHI ALATIS 3.003 bmse000763 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1CC2CCC(O2)C(C(=O)OC(CC3CCC(O3)C(C(=O)OC(CC4CCC(O4)C(C(=O)OC(CC5CCC(O5)C(C(=O)O1)C)C)C)C)C)C)C bmse000763 1 isomeric ; C[C@@H]1C[C@H]2CC[C@H](O2)[C@@H](C(=O)O[C@H](C[C@@H]3CC[C@@H](O3)[C@H](C(=O)O[C@@H](C[C@H]4CC[C@H](O4)[C@@H](C(=O)O[C@H](C[C@@H]5CC[C@@H](O5)[C@H](C(=O)O1)C)C)C)C)C)C)C ; bmse000763 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O52 O 11.8418 -0.7324 1 bmse000763 1 O50 O 8.3648 3.1291 2 bmse000763 1 O51 O 6.7592 -1.8127 3 bmse000763 1 O49 O 3.3481 1.9674 4 bmse000763 1 O47 O 11.2180 2.2021 5 bmse000763 1 O48 O 9.6123 -2.7398 6 bmse000763 1 O45 O 4.9764 2.4089 7 bmse000763 1 O46 O 4.4412 0.7616 8 bmse000763 1 O43 O 12.9122 2.5622 9 bmse000763 1 O41 O 6.8785 1.7908 10 bmse000763 1 O44 O 9.0771 -4.3870 11 bmse000763 1 O42 O 3.9060 -0.8857 12 bmse000763 1 C35 C 11.6338 0.2458 13 bmse000763 1 C33 C 7.6217 2.4600 14 bmse000763 1 C36 C 7.7102 -2.1217 15 bmse000763 1 C34 C 2.5391 1.3796 16 bmse000763 1 C32 C 11.0986 -1.4015 17 bmse000763 1 C30 C 9.3159 2.8201 18 bmse000763 1 C31 C 6.5512 -0.8346 19 bmse000763 1 C29 C 3.0391 2.9185 20 bmse000763 1 C16 C 10.6370 0.1842 21 bmse000763 1 C14 C 8.1735 1.6275 22 bmse000763 1 C15 C 8.1553 -1.2276 23 bmse000763 1 C13 C 1.7301 1.9674 24 bmse000763 1 C12 C 10.3283 -0.7657 25 bmse000763 1 C10 C 9.1504 1.8352 26 bmse000763 1 C11 C 7.4870 -0.4854 27 bmse000763 1 C9 C 2.0391 2.9185 28 bmse000763 1 C27 C 12.3770 0.9149 29 bmse000763 1 C25 C 6.6706 2.7690 30 bmse000763 1 C28 C 7.9181 -3.0999 31 bmse000763 1 C26 C 2.7470 0.4015 32 bmse000763 1 C20 C 11.3065 -2.3796 33 bmse000763 1 C18 C 10.0590 3.4892 34 bmse000763 1 C19 C 5.6002 -0.5255 35 bmse000763 1 C17 C 3.7822 3.5876 36 bmse000763 1 C22 C 11.0101 3.1802 37 bmse000763 1 C24 C 10.5634 -3.0488 38 bmse000763 1 C23 C 5.3923 0.4526 39 bmse000763 1 C21 C 4.7685 3.3870 40 bmse000763 1 C39 C 12.1691 1.8930 41 bmse000763 1 C37 C 5.9275 2.0999 42 bmse000763 1 C40 C 8.8692 -3.4089 43 bmse000763 1 C38 C 3.6981 0.0925 44 bmse000763 1 C7 C 13.2679 1.3690 45 bmse000763 1 C5 C 6.2166 3.6600 46 bmse000763 1 C8 C 7.8658 -4.0985 47 bmse000763 1 C6 C 2.6947 -0.5971 48 bmse000763 1 C2 C 11.0624 4.1788 49 bmse000763 1 C4 C 11.4020 -3.5935 50 bmse000763 1 C3 C 6.2833 0.9066 51 bmse000763 1 C1 C 4.7690 4.3870 52 bmse000763 1 H115 H 12.4422 -0.0169 53 bmse000763 1 H113 H 7.4450 3.2914 54 bmse000763 1 H116 H 7.0785 -2.6905 55 bmse000763 1 H114 H 1.8514 0.8800 56 bmse000763 1 H112 H 11.9070 -1.6642 57 bmse000763 1 H110 H 9.4567 3.6584 58 bmse000763 1 H111 H 6.5330 0.0152 59 bmse000763 1 H109 H 2.7764 3.7269 60 bmse000763 1 H91 H 10.0280 0.3006 61 bmse000763 1 H92 H 10.6764 0.8029 62 bmse000763 1 H87 H 8.3772 1.0419 63 bmse000763 1 H88 H 7.6180 1.3522 64 bmse000763 1 H89 H 8.5606 -0.7584 65 bmse000763 1 H90 H 8.6714 -1.5711 66 bmse000763 1 H85 H 1.4201 1.4305 67 bmse000763 1 H86 H 1.1637 2.2196 68 bmse000763 1 H83 H 9.9965 -1.2894 69 bmse000763 1 H84 H 9.7673 -0.5019 70 bmse000763 1 H79 H 9.7699 1.8096 71 bmse000763 1 H80 H 9.2025 1.2173 72 bmse000763 1 H81 H 7.1993 0.0638 73 bmse000763 1 H82 H 7.9960 -0.1314 74 bmse000763 1 H77 H 1.4326 3.0474 75 bmse000763 1 H78 H 2.1039 3.5351 76 bmse000763 1 H107 H 12.8970 0.5772 77 bmse000763 1 H105 H 6.8101 3.3731 78 bmse000763 1 H108 H 7.3657 -3.3814 79 bmse000763 1 H106 H 2.1946 0.1200 80 bmse000763 1 H95 H 9.5705 3.8710 81 bmse000763 1 H96 H 10.3501 4.0367 82 bmse000763 1 H99 H 11.8814 -2.1474 83 bmse000763 1 H100 H 11.6351 -2.9054 84 bmse000763 1 H97 H 5.5139 -1.1395 85 bmse000763 1 H98 H 4.9806 -0.5472 86 bmse000763 1 H93 H 3.2796 3.9506 87 bmse000763 1 H94 H 4.0311 4.1555 88 bmse000763 1 H102 H 11.5625 3.4617 89 bmse000763 1 H104 H 10.5309 -3.6679 90 bmse000763 1 H103 H 5.4247 1.0718 91 bmse000763 1 H101 H 5.3056 3.6968 92 bmse000763 1 H71 H 12.9864 1.9214 93 bmse000763 1 H72 H 13.8203 1.6505 94 bmse000763 1 H73 H 13.5495 0.8166 95 bmse000763 1 H65 H 5.6642 3.3785 96 bmse000763 1 H66 H 5.9352 4.2124 97 bmse000763 1 H67 H 6.7691 3.9415 98 bmse000763 1 H76 H 8.4849 -4.1310 99 bmse000763 1 H75 H 7.8333 -4.7177 100 bmse000763 1 H74 H 7.2466 -4.0661 101 bmse000763 1 H68 H 3.3138 -0.6296 102 bmse000763 1 H69 H 2.6622 -1.2163 103 bmse000763 1 H70 H 2.0755 -0.5647 104 bmse000763 1 H57 H 10.4433 4.2113 105 bmse000763 1 H58 H 11.0949 4.7980 106 bmse000763 1 H56 H 11.6816 4.1464 107 bmse000763 1 H63 H 11.7397 -3.0735 108 bmse000763 1 H64 H 11.9220 -3.9312 109 bmse000763 1 H62 H 11.0643 -4.1134 110 bmse000763 1 H60 H 6.0018 1.4590 111 bmse000763 1 H59 H 6.8357 1.1881 112 bmse000763 1 H61 H 6.5648 0.3542 113 bmse000763 1 H55 H 4.1490 4.3874 114 bmse000763 1 H54 H 4.7694 5.0070 115 bmse000763 1 H53 H 5.3890 4.3867 116 bmse000763 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O52 O1 BMRB bmse000763 1 O50 O2 BMRB bmse000763 1 O51 O3 BMRB bmse000763 1 O49 O4 BMRB bmse000763 1 O47 O5 BMRB bmse000763 1 O48 O6 BMRB bmse000763 1 O45 O7 BMRB bmse000763 1 O46 O8 BMRB bmse000763 1 O43 O9 BMRB bmse000763 1 O41 O10 BMRB bmse000763 1 O44 O11 BMRB bmse000763 1 O42 O12 BMRB bmse000763 1 C35 C13 BMRB bmse000763 1 C33 C14 BMRB bmse000763 1 C36 C15 BMRB bmse000763 1 C34 C16 BMRB bmse000763 1 C32 C17 BMRB bmse000763 1 C30 C18 BMRB bmse000763 1 C31 C19 BMRB bmse000763 1 C29 C20 BMRB bmse000763 1 C16 C21 BMRB bmse000763 1 C14 C22 BMRB bmse000763 1 C15 C23 BMRB bmse000763 1 C13 C24 BMRB bmse000763 1 C12 C25 BMRB bmse000763 1 C10 C26 BMRB bmse000763 1 C11 C27 BMRB bmse000763 1 C9 C28 BMRB bmse000763 1 C27 C29 BMRB bmse000763 1 C25 C30 BMRB bmse000763 1 C28 C31 BMRB bmse000763 1 C26 C32 BMRB bmse000763 1 C20 C33 BMRB bmse000763 1 C18 C34 BMRB bmse000763 1 C19 C35 BMRB bmse000763 1 C17 C36 BMRB bmse000763 1 C22 C37 BMRB bmse000763 1 C24 C38 BMRB bmse000763 1 C23 C39 BMRB bmse000763 1 C21 C40 BMRB bmse000763 1 C39 C41 BMRB bmse000763 1 C37 C42 BMRB bmse000763 1 C40 C43 BMRB bmse000763 1 C38 C44 BMRB bmse000763 1 C7 C45 BMRB bmse000763 1 C5 C46 BMRB bmse000763 1 C8 C47 BMRB bmse000763 1 C6 C48 BMRB bmse000763 1 C2 C49 BMRB bmse000763 1 C4 C50 BMRB bmse000763 1 C3 C51 BMRB bmse000763 1 C1 C52 BMRB bmse000763 1 H115 H53 BMRB bmse000763 1 H113 H54 BMRB bmse000763 1 H116 H55 BMRB bmse000763 1 H114 H56 BMRB bmse000763 1 H112 H57 BMRB bmse000763 1 H110 H58 BMRB bmse000763 1 H111 H59 BMRB bmse000763 1 H109 H60 BMRB bmse000763 1 H91 H61 BMRB bmse000763 1 H92 H62 BMRB bmse000763 1 H87 H63 BMRB bmse000763 1 H88 H64 BMRB bmse000763 1 H89 H65 BMRB bmse000763 1 H90 H66 BMRB bmse000763 1 H85 H67 BMRB bmse000763 1 H86 H68 BMRB bmse000763 1 H83 H69 BMRB bmse000763 1 H84 H70 BMRB bmse000763 1 H79 H71 BMRB bmse000763 1 H80 H72 BMRB bmse000763 1 H81 H73 BMRB bmse000763 1 H82 H74 BMRB bmse000763 1 H77 H75 BMRB bmse000763 1 H78 H76 BMRB bmse000763 1 H107 H77 BMRB bmse000763 1 H105 H78 BMRB bmse000763 1 H108 H79 BMRB bmse000763 1 H106 H80 BMRB bmse000763 1 H95 H81 BMRB bmse000763 1 H96 H82 BMRB bmse000763 1 H99 H83 BMRB bmse000763 1 H100 H84 BMRB bmse000763 1 H97 H85 BMRB bmse000763 1 H98 H86 BMRB bmse000763 1 H93 H87 BMRB bmse000763 1 H94 H88 BMRB bmse000763 1 H102 H89 BMRB bmse000763 1 H104 H90 BMRB bmse000763 1 H103 H91 BMRB bmse000763 1 H101 H92 BMRB bmse000763 1 H71 H93 BMRB bmse000763 1 H72 H94 BMRB bmse000763 1 H73 H95 BMRB bmse000763 1 H65 H96 BMRB bmse000763 1 H66 H97 BMRB bmse000763 1 H67 H98 BMRB bmse000763 1 H76 H99 BMRB bmse000763 1 H75 H100 BMRB bmse000763 1 H74 H101 BMRB bmse000763 1 H68 H102 BMRB bmse000763 1 H69 H103 BMRB bmse000763 1 H70 H104 BMRB bmse000763 1 H57 H105 BMRB bmse000763 1 H58 H106 BMRB bmse000763 1 H56 H107 BMRB bmse000763 1 H63 H108 BMRB bmse000763 1 H64 H109 BMRB bmse000763 1 H62 H110 BMRB bmse000763 1 H60 H111 BMRB bmse000763 1 H59 H112 BMRB bmse000763 1 H61 H113 BMRB bmse000763 1 H55 H114 BMRB bmse000763 1 H54 H115 BMRB bmse000763 1 H53 H116 BMRB bmse000763 1 O52 O52 ALATIS bmse000763 1 O50 O50 ALATIS bmse000763 1 O51 O51 ALATIS bmse000763 1 O49 O49 ALATIS bmse000763 1 O47 O47 ALATIS bmse000763 1 O48 O48 ALATIS bmse000763 1 O45 O45 ALATIS bmse000763 1 O46 O46 ALATIS bmse000763 1 O43 O43 ALATIS bmse000763 1 O41 O41 ALATIS bmse000763 1 O44 O44 ALATIS bmse000763 1 O42 O42 ALATIS bmse000763 1 C35 C35 ALATIS bmse000763 1 C33 C33 ALATIS bmse000763 1 C36 C36 ALATIS bmse000763 1 C34 C34 ALATIS bmse000763 1 C32 C32 ALATIS bmse000763 1 C30 C30 ALATIS bmse000763 1 C31 C31 ALATIS bmse000763 1 C29 C29 ALATIS bmse000763 1 C16 C16 ALATIS bmse000763 1 C14 C14 ALATIS bmse000763 1 C15 C15 ALATIS bmse000763 1 C13 C13 ALATIS bmse000763 1 C12 C12 ALATIS bmse000763 1 C10 C10 ALATIS bmse000763 1 C11 C11 ALATIS bmse000763 1 C9 C9 ALATIS bmse000763 1 C27 C27 ALATIS bmse000763 1 C25 C25 ALATIS bmse000763 1 C28 C28 ALATIS bmse000763 1 C26 C26 ALATIS bmse000763 1 C20 C20 ALATIS bmse000763 1 C18 C18 ALATIS bmse000763 1 C19 C19 ALATIS bmse000763 1 C17 C17 ALATIS bmse000763 1 C22 C22 ALATIS bmse000763 1 C24 C24 ALATIS bmse000763 1 C23 C23 ALATIS bmse000763 1 C21 C21 ALATIS bmse000763 1 C39 C39 ALATIS bmse000763 1 C37 C37 ALATIS bmse000763 1 C40 C40 ALATIS bmse000763 1 C38 C38 ALATIS bmse000763 1 C7 C7 ALATIS bmse000763 1 C5 C5 ALATIS bmse000763 1 C8 C8 ALATIS bmse000763 1 C6 C6 ALATIS bmse000763 1 C2 C2 ALATIS bmse000763 1 C4 C4 ALATIS bmse000763 1 C3 C3 ALATIS bmse000763 1 C1 C1 ALATIS bmse000763 1 H115 H115 ALATIS bmse000763 1 H113 H113 ALATIS bmse000763 1 H116 H116 ALATIS bmse000763 1 H114 H114 ALATIS bmse000763 1 H112 H112 ALATIS bmse000763 1 H110 H110 ALATIS bmse000763 1 H111 H111 ALATIS bmse000763 1 H109 H109 ALATIS bmse000763 1 H91 H91 ALATIS bmse000763 1 H92 H92 ALATIS bmse000763 1 H87 H87 ALATIS bmse000763 1 H88 H88 ALATIS bmse000763 1 H89 H89 ALATIS bmse000763 1 H90 H90 ALATIS bmse000763 1 H85 H85 ALATIS bmse000763 1 H86 H86 ALATIS bmse000763 1 H83 H83 ALATIS bmse000763 1 H84 H84 ALATIS bmse000763 1 H79 H79 ALATIS bmse000763 1 H80 H80 ALATIS bmse000763 1 H81 H81 ALATIS bmse000763 1 H82 H82 ALATIS bmse000763 1 H77 H77 ALATIS bmse000763 1 H78 H78 ALATIS bmse000763 1 H107 H107 ALATIS bmse000763 1 H105 H105 ALATIS bmse000763 1 H108 H108 ALATIS bmse000763 1 H106 H106 ALATIS bmse000763 1 H95 H95 ALATIS bmse000763 1 H96 H96 ALATIS bmse000763 1 H99 H99 ALATIS bmse000763 1 H100 H100 ALATIS bmse000763 1 H97 H97 ALATIS bmse000763 1 H98 H98 ALATIS bmse000763 1 H93 H93 ALATIS bmse000763 1 H94 H94 ALATIS bmse000763 1 H102 H102 ALATIS bmse000763 1 H104 H104 ALATIS bmse000763 1 H103 H103 ALATIS bmse000763 1 H101 H101 ALATIS bmse000763 1 H71 H71 ALATIS bmse000763 1 H72 H72 ALATIS bmse000763 1 H73 H73 ALATIS bmse000763 1 H65 H65 ALATIS bmse000763 1 H66 H66 ALATIS bmse000763 1 H67 H67 ALATIS bmse000763 1 H76 H76 ALATIS bmse000763 1 H75 H75 ALATIS bmse000763 1 H74 H74 ALATIS bmse000763 1 H68 H68 ALATIS bmse000763 1 H69 H69 ALATIS bmse000763 1 H70 H70 ALATIS bmse000763 1 H57 H57 ALATIS bmse000763 1 H58 H58 ALATIS bmse000763 1 H56 H56 ALATIS bmse000763 1 H63 H63 ALATIS bmse000763 1 H64 H64 ALATIS bmse000763 1 H62 H62 ALATIS bmse000763 1 H60 H60 ALATIS bmse000763 1 H59 H59 ALATIS bmse000763 1 H61 H61 ALATIS bmse000763 1 H55 H55 ALATIS bmse000763 1 H54 H54 ALATIS bmse000763 1 H53 H53 ALATIS bmse000763 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O52 C35 bmse000763 1 2 covalent SING O52 C32 bmse000763 1 3 covalent SING O50 C33 bmse000763 1 4 covalent SING O50 C30 bmse000763 1 5 covalent SING O51 C36 bmse000763 1 6 covalent SING O51 C31 bmse000763 1 7 covalent SING O49 C34 bmse000763 1 8 covalent SING O49 C29 bmse000763 1 9 covalent SING O47 C22 bmse000763 1 10 covalent SING O47 C39 bmse000763 1 11 covalent SING O48 C24 bmse000763 1 12 covalent SING O48 C40 bmse000763 1 13 covalent SING O45 C21 bmse000763 1 14 covalent SING O45 C37 bmse000763 1 15 covalent SING O46 C23 bmse000763 1 16 covalent SING O46 C38 bmse000763 1 17 covalent DOUB O43 C39 bmse000763 1 18 covalent DOUB O41 C37 bmse000763 1 19 covalent DOUB O44 C40 bmse000763 1 20 covalent DOUB O42 C38 bmse000763 1 21 covalent SING C35 C16 bmse000763 1 22 covalent SING C35 C27 bmse000763 1 23 covalent SING C35 H115 bmse000763 1 24 covalent SING C33 C14 bmse000763 1 25 covalent SING C33 C25 bmse000763 1 26 covalent SING C33 H113 bmse000763 1 27 covalent SING C36 C15 bmse000763 1 28 covalent SING C36 C28 bmse000763 1 29 covalent SING C36 H116 bmse000763 1 30 covalent SING C34 C13 bmse000763 1 31 covalent SING C34 C26 bmse000763 1 32 covalent SING C34 H114 bmse000763 1 33 covalent SING C32 C12 bmse000763 1 34 covalent SING C32 C20 bmse000763 1 35 covalent SING C32 H112 bmse000763 1 36 covalent SING C30 C10 bmse000763 1 37 covalent SING C30 C18 bmse000763 1 38 covalent SING C30 H110 bmse000763 1 39 covalent SING C31 C11 bmse000763 1 40 covalent SING C31 C19 bmse000763 1 41 covalent SING C31 H111 bmse000763 1 42 covalent SING C29 C9 bmse000763 1 43 covalent SING C29 C17 bmse000763 1 44 covalent SING C29 H109 bmse000763 1 45 covalent SING C16 C12 bmse000763 1 46 covalent SING C16 H91 bmse000763 1 47 covalent SING C16 H92 bmse000763 1 48 covalent SING C14 C10 bmse000763 1 49 covalent SING C14 H87 bmse000763 1 50 covalent SING C14 H88 bmse000763 1 51 covalent SING C15 C11 bmse000763 1 52 covalent SING C15 H89 bmse000763 1 53 covalent SING C15 H90 bmse000763 1 54 covalent SING C13 C9 bmse000763 1 55 covalent SING C13 H85 bmse000763 1 56 covalent SING C13 H86 bmse000763 1 57 covalent SING C12 H83 bmse000763 1 58 covalent SING C12 H84 bmse000763 1 59 covalent SING C10 H79 bmse000763 1 60 covalent SING C10 H80 bmse000763 1 61 covalent SING C11 H81 bmse000763 1 62 covalent SING C11 H82 bmse000763 1 63 covalent SING C9 H77 bmse000763 1 64 covalent SING C9 H78 bmse000763 1 65 covalent SING C27 C39 bmse000763 1 66 covalent SING C27 C7 bmse000763 1 67 covalent SING C27 H107 bmse000763 1 68 covalent SING C25 C37 bmse000763 1 69 covalent SING C25 C5 bmse000763 1 70 covalent SING C25 H105 bmse000763 1 71 covalent SING C28 C40 bmse000763 1 72 covalent SING C28 C8 bmse000763 1 73 covalent SING C28 H108 bmse000763 1 74 covalent SING C26 C38 bmse000763 1 75 covalent SING C26 C6 bmse000763 1 76 covalent SING C26 H106 bmse000763 1 77 covalent SING C20 C24 bmse000763 1 78 covalent SING C20 H99 bmse000763 1 79 covalent SING C20 H100 bmse000763 1 80 covalent SING C18 C22 bmse000763 1 81 covalent SING C18 H95 bmse000763 1 82 covalent SING C18 H96 bmse000763 1 83 covalent SING C19 C23 bmse000763 1 84 covalent SING C19 H97 bmse000763 1 85 covalent SING C19 H98 bmse000763 1 86 covalent SING C17 C21 bmse000763 1 87 covalent SING C17 H93 bmse000763 1 88 covalent SING C17 H94 bmse000763 1 89 covalent SING C22 C2 bmse000763 1 90 covalent SING C22 H102 bmse000763 1 91 covalent SING C24 C4 bmse000763 1 92 covalent SING C24 H104 bmse000763 1 93 covalent SING C23 C3 bmse000763 1 94 covalent SING C23 H103 bmse000763 1 95 covalent SING C21 C1 bmse000763 1 96 covalent SING C21 H101 bmse000763 1 97 covalent SING C7 H71 bmse000763 1 98 covalent SING C7 H72 bmse000763 1 99 covalent SING C7 H73 bmse000763 1 100 covalent SING C5 H65 bmse000763 1 101 covalent SING C5 H66 bmse000763 1 102 covalent SING C5 H67 bmse000763 1 103 covalent SING C8 H76 bmse000763 1 104 covalent SING C8 H75 bmse000763 1 105 covalent SING C8 H74 bmse000763 1 106 covalent SING C6 H68 bmse000763 1 107 covalent SING C6 H69 bmse000763 1 108 covalent SING C6 H70 bmse000763 1 109 covalent SING C2 H57 bmse000763 1 110 covalent SING C2 H58 bmse000763 1 111 covalent SING C2 H56 bmse000763 1 112 covalent SING C4 H63 bmse000763 1 113 covalent SING C4 H64 bmse000763 1 114 covalent SING C4 H62 bmse000763 1 115 covalent SING C3 H60 bmse000763 1 116 covalent SING C3 H59 bmse000763 1 117 covalent SING C3 H61 bmse000763 1 118 covalent SING C1 H55 bmse000763 1 119 covalent SING C1 H54 bmse000763 1 120 covalent SING C1 H53 bmse000763 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 111677889 sid nonactin 'matching entry' bmse000763 1 yes PubChem 72519 cid nonactin 'matching entry' bmse000763 1 yes CAS 6833-84-7 ? nonactin 'matching entry' bmse000763 1 yes PubChem 214784 sid nonactin 'matching entry' bmse000763 1 yes MMCD cq_07842 ? nonactin 'matching entry' bmse000763 1 no PubChem 85371449 sid nonactin 'matching entry' bmse000763 1 no PubChem 57652504 sid nonactin 'matching entry' bmse000763 1 no PubChem 13367 sid nonactin 'matching entry' bmse000763 1 no PubChem 105808 sid nonactin 'matching entry' bmse000763 1 no 'CAS Registry' 6833-84-7 'registry number' nonactin 'matching entry' bmse000763 1 no Sigma-Aldrich 74155_SIGMA ? nonactin 'matching entry' bmse000763 1 no ChEBI CHEBI:172334 ? nonactin 'matching entry' bmse000763 1 no ChemIDplus 006833847 ? nonactin 'matching entry' bmse000763 1 no EINECS 229-911-3 ? nonactin 'matching entry' bmse000763 1 no KEGG C11186 'compound ID' nonactin 'matching entry' bmse000763 1 no 'Beilstein Handbook Reference' 5-19-12-00751 ? nonactin 'matching entry' bmse000763 1 no DTP/NCI 56409 ? nonactin 'matching entry' bmse000763 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000763 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000763 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 nonactin 'natural abundance' 1 $nonactin Solute 100 mM sigma/aldrich nonactin bmse000763 1 2 CDCl3 ? ? ? Solvent 100 % ? ? bmse000763 1 3 TMS ? ? ? Reference 1 % ? ? bmse000763 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000763 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse000763 1 temperature 298 K bmse000763 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000763 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000763 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000763 1 Processing bmse000763 1 'Data analysis' bmse000763 1 'Peak picking' bmse000763 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000763 _Software.ID 2 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000763 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000763 2 'Peak picking' bmse000763 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000763 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000763 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000763 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000763 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000763 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000763 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000763 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000763 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000763 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000763 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000763 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000763 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000763 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000763 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000763 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000763 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000763 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000763 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000763 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000763 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000763 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000763 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000763 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000763 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000763 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000763 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000763 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000763 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000763 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000763 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000763 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000763 1 3 '1D 13C' 1 $sample_1 bmse000763 1 4 '1D DEPT90' 1 $sample_1 bmse000763 1 5 '1D DEPT135' 1 $sample_1 bmse000763 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000763 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000763 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000763 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse000763 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C35 C 13 80.008 1 C13 bmse000763 1 2 1 1 1 C33 C 13 80.008 1 C14 bmse000763 1 3 1 1 1 C36 C 13 80.008 1 C15 bmse000763 1 4 1 1 1 C34 C 13 80.008 1 C16 bmse000763 1 5 1 1 1 C32 C 13 76.334 1 C17 bmse000763 1 6 1 1 1 C30 C 13 76.334 1 C18 bmse000763 1 7 1 1 1 C31 C 13 76.334 1 C19 bmse000763 1 8 1 1 1 C29 C 13 76.334 1 C20 bmse000763 1 9 1 1 1 C16 C 13 28.123 1 C21 bmse000763 1 10 1 1 1 C14 C 13 28.123 1 C22 bmse000763 1 11 1 1 1 C15 C 13 28.123 1 C23 bmse000763 1 12 1 1 1 C13 C 13 28.123 1 C24 bmse000763 1 13 1 1 1 C12 C 13 31.342 1 C25 bmse000763 1 14 1 1 1 C10 C 13 31.342 1 C26 bmse000763 1 15 1 1 1 C11 C 13 31.342 1 C27 bmse000763 1 16 1 1 1 C9 C 13 31.342 1 C28 bmse000763 1 17 1 1 1 C27 C 13 45.229 1 C29 bmse000763 1 18 1 1 1 C25 C 13 45.229 1 C30 bmse000763 1 19 1 1 1 C28 C 13 45.229 1 C31 bmse000763 1 20 1 1 1 C26 C 13 45.229 1 C32 bmse000763 1 21 1 1 1 C20 C 13 42.208 1 C33 bmse000763 1 22 1 1 1 C18 C 13 42.208 1 C34 bmse000763 1 23 1 1 1 C19 C 13 42.208 1 C35 bmse000763 1 24 1 1 1 C17 C 13 42.208 1 C36 bmse000763 1 25 1 1 1 C22 C 13 69.033 1 C37 bmse000763 1 26 1 1 1 C24 C 13 69.033 1 C38 bmse000763 1 27 1 1 1 C23 C 13 69.033 1 C39 bmse000763 1 28 1 1 1 C21 C 13 69.033 1 C40 bmse000763 1 29 1 1 1 C39 C 13 174.274 1 C41 bmse000763 1 30 1 1 1 C37 C 13 174.274 1 C42 bmse000763 1 31 1 1 1 C40 C 13 174.274 1 C43 bmse000763 1 32 1 1 1 C38 C 13 174.274 1 C44 bmse000763 1 33 1 1 1 C7 C 13 12.853 1 C45 bmse000763 1 34 1 1 1 C5 C 13 12.853 1 C46 bmse000763 1 35 1 1 1 C8 C 13 12.853 1 C47 bmse000763 1 36 1 1 1 C6 C 13 12.853 1 C48 bmse000763 1 37 1 1 1 C2 C 13 20.489 1 C49 bmse000763 1 38 1 1 1 C4 C 13 20.489 1 C50 bmse000763 1 39 1 1 1 C3 C 13 20.489 1 C51 bmse000763 1 40 1 1 1 C1 C 13 20.489 1 C52 bmse000763 1 41 1 1 1 H115 H 1 4.008 1 H53 bmse000763 1 42 1 1 1 H113 H 1 4.008 1 H54 bmse000763 1 43 1 1 1 H116 H 1 4.008 1 H55 bmse000763 1 44 1 1 1 H114 H 1 4.008 1 H56 bmse000763 1 45 1 1 1 H112 H 1 3.846 1 H57 bmse000763 1 46 1 1 1 H110 H 1 3.846 1 H58 bmse000763 1 47 1 1 1 H111 H 1 3.846 1 H59 bmse000763 1 48 1 1 1 H109 H 1 3.846 1 H60 bmse000763 1 49 1 1 1 H91 H 1 1.611 4 H61 bmse000763 1 50 1 1 1 H91 H 1 1.953 4 H61 bmse000763 1 51 1 1 1 H92 H 1 1.611 4 H62 bmse000763 1 52 1 1 1 H92 H 1 1.953 4 H62 bmse000763 1 53 1 1 1 H87 H 1 1.611 4 H63 bmse000763 1 54 1 1 1 H87 H 1 1.953 4 H63 bmse000763 1 55 1 1 1 H88 H 1 1.611 4 H64 bmse000763 1 56 1 1 1 H88 H 1 1.953 4 H64 bmse000763 1 57 1 1 1 H89 H 1 1.611 4 H65 bmse000763 1 58 1 1 1 H89 H 1 1.953 4 H65 bmse000763 1 59 1 1 1 H90 H 1 1.611 4 H66 bmse000763 1 60 1 1 1 H90 H 1 1.953 4 H66 bmse000763 1 61 1 1 1 H85 H 1 1.611 4 H67 bmse000763 1 62 1 1 1 H85 H 1 1.953 4 H67 bmse000763 1 63 1 1 1 H86 H 1 1.611 4 H68 bmse000763 1 64 1 1 1 H86 H 1 1.953 4 H68 bmse000763 1 65 1 1 1 H83 H 1 1.953 4 H69 bmse000763 1 66 1 1 1 H83 H 1 1.490 4 H69 bmse000763 1 67 1 1 1 H84 H 1 1.953 4 H70 bmse000763 1 68 1 1 1 H84 H 1 1.491 4 H70 bmse000763 1 69 1 1 1 H79 H 1 1.953 4 H71 bmse000763 1 70 1 1 1 H79 H 1 1.492 4 H71 bmse000763 1 71 1 1 1 H80 H 1 1.953 4 H72 bmse000763 1 72 1 1 1 H80 H 1 1.493 4 H72 bmse000763 1 73 1 1 1 H81 H 1 1.953 4 H73 bmse000763 1 74 1 1 1 H81 H 1 1.494 4 H73 bmse000763 1 75 1 1 1 H82 H 1 1.953 4 H74 bmse000763 1 76 1 1 1 H82 H 1 1.495 4 H74 bmse000763 1 77 1 1 1 H77 H 1 1.953 4 H75 bmse000763 1 78 1 1 1 H77 H 1 1.496 4 H75 bmse000763 1 79 1 1 1 H78 H 1 1.953 4 H76 bmse000763 1 80 1 1 1 H78 H 1 1.497 4 H76 bmse000763 1 81 1 1 1 H107 H 1 2.497 1 H77 bmse000763 1 82 1 1 1 H105 H 1 2.497 1 H78 bmse000763 1 83 1 1 1 H108 H 1 2.497 1 H79 bmse000763 1 84 1 1 1 H106 H 1 2.497 1 H80 bmse000763 1 85 1 1 1 H95 H 1 1.754 1 H81 bmse000763 1 86 1 1 1 H96 H 1 1.754 1 H82 bmse000763 1 87 1 1 1 H99 H 1 1.754 1 H83 bmse000763 1 88 1 1 1 H100 H 1 1.754 1 H84 bmse000763 1 89 1 1 1 H97 H 1 1.754 1 H85 bmse000763 1 90 1 1 1 H98 H 1 1.754 1 H86 bmse000763 1 91 1 1 1 H93 H 1 1.754 1 H87 bmse000763 1 92 1 1 1 H94 H 1 1.754 1 H88 bmse000763 1 93 1 1 1 H102 H 1 4.965 1 H89 bmse000763 1 94 1 1 1 H104 H 1 4.965 1 H90 bmse000763 1 95 1 1 1 H103 H 1 4.965 1 H91 bmse000763 1 96 1 1 1 H101 H 1 4.965 1 H92 bmse000763 1 97 1 1 1 H71 H 1 1.082 1 H93 bmse000763 1 98 1 1 1 H72 H 1 1.082 1 H94 bmse000763 1 99 1 1 1 H73 H 1 1.082 1 H95 bmse000763 1 100 1 1 1 H65 H 1 1.082 1 H96 bmse000763 1 101 1 1 1 H66 H 1 1.082 1 H97 bmse000763 1 102 1 1 1 H67 H 1 1.082 1 H98 bmse000763 1 103 1 1 1 H76 H 1 1.082 1 H99 bmse000763 1 104 1 1 1 H75 H 1 1.082 1 H100 bmse000763 1 105 1 1 1 H74 H 1 1.082 1 H101 bmse000763 1 106 1 1 1 H68 H 1 1.082 1 H102 bmse000763 1 107 1 1 1 H69 H 1 1.082 1 H103 bmse000763 1 108 1 1 1 H70 H 1 1.082 1 H104 bmse000763 1 109 1 1 1 H57 H 1 1.225 1 H105 bmse000763 1 110 1 1 1 H58 H 1 1.225 1 H106 bmse000763 1 111 1 1 1 H56 H 1 1.225 1 H107 bmse000763 1 112 1 1 1 H63 H 1 1.225 1 H108 bmse000763 1 113 1 1 1 H64 H 1 1.225 1 H109 bmse000763 1 114 1 1 1 H62 H 1 1.225 1 H110 bmse000763 1 115 1 1 1 H60 H 1 1.225 1 H111 bmse000763 1 116 1 1 1 H59 H 1 1.225 1 H112 bmse000763 1 117 1 1 1 H61 H 1 1.225 1 H113 bmse000763 1 118 1 1 1 H55 H 1 1.225 1 H114 bmse000763 1 119 1 1 1 H54 H 1 1.225 1 H115 bmse000763 1 120 1 1 1 H53 H 1 1.225 1 H116 bmse000763 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 49 bmse000763 1 1 51 bmse000763 1 1 53 bmse000763 1 1 55 bmse000763 1 1 57 bmse000763 1 1 59 bmse000763 1 1 61 bmse000763 1 1 63 bmse000763 1 2 50 bmse000763 1 2 52 bmse000763 1 2 54 bmse000763 1 2 56 bmse000763 1 2 58 bmse000763 1 2 60 bmse000763 1 2 62 bmse000763 1 2 64 bmse000763 1 2 65 bmse000763 1 2 67 bmse000763 1 2 69 bmse000763 1 2 71 bmse000763 1 2 73 bmse000763 1 2 75 bmse000763 1 2 77 bmse000763 1 2 79 bmse000763 1 3 66 bmse000763 1 4 68 bmse000763 1 5 70 bmse000763 1 6 72 bmse000763 1 7 74 bmse000763 1 8 76 bmse000763 1 9 78 bmse000763 1 10 80 bmse000763 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000763 _Spectral_peak_list.ID 1 _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.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000763 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000763 1 2 $software_2 bmse000763 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000763 1 2 bmse000763 1 3 bmse000763 1 4 bmse000763 1 5 bmse000763 1 6 bmse000763 1 7 bmse000763 1 8 bmse000763 1 9 bmse000763 1 10 bmse000763 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000763 1 2 1 0.5 integration bmse000763 1 3 1 0.5 integration bmse000763 1 4 1 0.5 integration bmse000763 1 5 2 0.5 integration bmse000763 1 6 2 0.5 integration bmse000763 1 7 1 0.5 integration bmse000763 1 8 1 0.5 integration bmse000763 1 9 3 0.5 integration bmse000763 1 10 3 0.5 integration bmse000763 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.965 sxt bmse000763 1 2 1 4.008 q bmse000763 1 3 1 3.846 qn bmse000763 1 4 1 2.497 qn bmse000763 1 5 1 1.953 m bmse000763 1 6 1 1.754 m bmse000763 1 7 1 1.611 m bmse000763 1 8 1 1.490 m bmse000763 1 9 1 1.225 d bmse000763 1 10 1 1.082 d bmse000763 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.965 1 1 1 1 H102 bmse000763 1 1 1 4.965 1 1 1 1 H104 bmse000763 1 1 1 4.965 1 1 1 1 H103 bmse000763 1 1 1 4.965 1 1 1 1 H101 bmse000763 1 2 1 4.008 1 1 1 1 H115 bmse000763 1 2 1 4.008 1 1 1 1 H113 bmse000763 1 2 1 4.008 1 1 1 1 H116 bmse000763 1 2 1 4.008 1 1 1 1 H114 bmse000763 1 3 1 3.846 1 1 1 1 H112 bmse000763 1 3 1 3.846 1 1 1 1 H110 bmse000763 1 3 1 3.846 1 1 1 1 H111 bmse000763 1 3 1 3.846 1 1 1 1 H109 bmse000763 1 4 1 2.497 1 1 1 1 H107 bmse000763 1 4 1 2.497 1 1 1 1 H105 bmse000763 1 4 1 2.497 1 1 1 1 H108 bmse000763 1 4 1 2.497 1 1 1 1 H106 bmse000763 1 5 1 1.953 1 1 1 1 H91 bmse000763 1 5 1 1.953 1 1 1 1 H92 bmse000763 1 5 1 1.953 1 1 1 1 H87 bmse000763 1 5 1 1.953 1 1 1 1 H88 bmse000763 1 5 1 1.953 1 1 1 1 H89 bmse000763 1 5 1 1.953 1 1 1 1 H90 bmse000763 1 5 1 1.953 1 1 1 1 H85 bmse000763 1 5 1 1.953 1 1 1 1 H86 bmse000763 1 5 1 1.953 1 1 1 1 H83 bmse000763 1 5 1 1.953 1 1 1 1 H84 bmse000763 1 5 1 1.953 1 1 1 1 H79 bmse000763 1 5 1 1.953 1 1 1 1 H80 bmse000763 1 5 1 1.953 1 1 1 1 H81 bmse000763 1 5 1 1.953 1 1 1 1 H82 bmse000763 1 5 1 1.953 1 1 1 1 H77 bmse000763 1 5 1 1.953 1 1 1 1 H78 bmse000763 1 6 1 1.754 1 1 1 1 H95 bmse000763 1 6 1 1.754 1 1 1 1 H96 bmse000763 1 6 1 1.754 1 1 1 1 H99 bmse000763 1 6 1 1.754 1 1 1 1 H100 bmse000763 1 6 1 1.754 1 1 1 1 H97 bmse000763 1 6 1 1.754 1 1 1 1 H98 bmse000763 1 6 1 1.754 1 1 1 1 H93 bmse000763 1 6 1 1.754 1 1 1 1 H94 bmse000763 1 7 1 1.611 1 1 1 1 H91 bmse000763 1 7 1 1.611 1 1 1 1 H92 bmse000763 1 7 1 1.611 1 1 1 1 H87 bmse000763 1 7 1 1.611 1 1 1 1 H88 bmse000763 1 7 1 1.611 1 1 1 1 H89 bmse000763 1 7 1 1.611 1 1 1 1 H90 bmse000763 1 7 1 1.611 1 1 1 1 H85 bmse000763 1 7 1 1.611 1 1 1 1 H86 bmse000763 1 8 1 1.490 1 1 1 1 H83 bmse000763 1 8 1 1.490 1 1 1 1 H84 bmse000763 1 8 1 1.490 1 1 1 1 H79 bmse000763 1 8 1 1.490 1 1 1 1 H80 bmse000763 1 8 1 1.490 1 1 1 1 H81 bmse000763 1 8 1 1.490 1 1 1 1 H82 bmse000763 1 8 1 1.490 1 1 1 1 H77 bmse000763 1 8 1 1.490 1 1 1 1 H78 bmse000763 1 9 1 1.225 1 1 1 1 H57 bmse000763 1 9 1 1.225 1 1 1 1 H58 bmse000763 1 9 1 1.225 1 1 1 1 H56 bmse000763 1 9 1 1.225 1 1 1 1 H63 bmse000763 1 9 1 1.225 1 1 1 1 H64 bmse000763 1 9 1 1.225 1 1 1 1 H62 bmse000763 1 9 1 1.225 1 1 1 1 H60 bmse000763 1 9 1 1.225 1 1 1 1 H59 bmse000763 1 9 1 1.225 1 1 1 1 H61 bmse000763 1 9 1 1.225 1 1 1 1 H55 bmse000763 1 9 1 1.225 1 1 1 1 H54 bmse000763 1 9 1 1.225 1 1 1 1 H53 bmse000763 1 10 1 1.082 1 1 1 1 H75 bmse000763 1 10 1 1.082 1 1 1 1 H74 bmse000763 1 10 1 1.082 1 1 1 1 H68 bmse000763 1 10 1 1.082 1 1 1 1 H69 bmse000763 1 10 1 1.082 1 1 1 1 H70 bmse000763 1 10 1 1.082 1 1 1 1 H71 bmse000763 1 10 1 1.082 1 1 1 1 H72 bmse000763 1 10 1 1.082 1 1 1 1 H73 bmse000763 1 10 1 1.082 1 1 1 1 H65 bmse000763 1 10 1 1.082 1 1 1 1 H66 bmse000763 1 10 1 1.082 1 1 1 1 H67 bmse000763 1 10 1 1.082 1 1 1 1 H76 bmse000763 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000763 1 2 bmse000763 1 3 bmse000763 1 4 bmse000763 1 5 bmse000763 1 6 bmse000763 1 7 bmse000763 1 8 bmse000763 1 9 bmse000763 1 10 bmse000763 1 11 bmse000763 1 12 bmse000763 1 13 bmse000763 1 14 bmse000763 1 15 bmse000763 1 16 bmse000763 1 17 bmse000763 1 18 bmse000763 1 19 bmse000763 1 20 bmse000763 1 21 bmse000763 1 22 bmse000763 1 23 bmse000763 1 24 bmse000763 1 25 bmse000763 1 26 bmse000763 1 27 bmse000763 1 28 bmse000763 1 29 bmse000763 1 30 bmse000763 1 31 bmse000763 1 32 bmse000763 1 33 bmse000763 1 34 bmse000763 1 35 bmse000763 1 36 bmse000763 1 37 bmse000763 1 38 bmse000763 1 39 bmse000763 1 40 bmse000763 1 41 bmse000763 1 42 bmse000763 1 43 bmse000763 1 44 bmse000763 1 45 bmse000763 1 46 bmse000763 1 47 bmse000763 1 48 bmse000763 1 49 bmse000763 1 50 bmse000763 1 51 bmse000763 1 52 bmse000763 1 53 bmse000763 1 54 bmse000763 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 2.709 Height bmse000763 1 2 5.351 Height bmse000763 1 3 5.547 Height bmse000763 1 4 3.041 Height bmse000763 1 5 3.805 Height bmse000763 1 6 10.700 Height bmse000763 1 7 10.379 Height bmse000763 1 8 3.751 Height bmse000763 1 9 1.783 Height bmse000763 1 10 6.488 Height bmse000763 1 11 9.456 Height bmse000763 1 12 6.654 Height bmse000763 1 13 2.051 Height bmse000763 1 14 1.772 Height bmse000763 1 15 7.387 Height bmse000763 1 16 10.940 Height bmse000763 1 17 7.403 Height bmse000763 1 18 1.857 Height bmse000763 1 19 1.286 Height bmse000763 1 20 3.888 Height bmse000763 1 21 6.061 Height bmse000763 1 22 6.736 Height bmse000763 1 23 5.804 Height bmse000763 1 24 6.583 Height bmse000763 1 25 5.475 Height bmse000763 1 26 5.932 Height bmse000763 1 27 6.694 Height bmse000763 1 28 5.046 Height bmse000763 1 29 1.809 Height bmse000763 1 30 1.536 Height bmse000763 1 31 2.960 Height bmse000763 1 32 7.844 Height bmse000763 1 33 11.020 Height bmse000763 1 34 10.408 Height bmse000763 1 35 10.515 Height bmse000763 1 36 11.621 Height bmse000763 1 37 8.017 Height bmse000763 1 38 3.551 Height bmse000763 1 39 2.026 Height bmse000763 1 40 7.246 Height bmse000763 1 41 7.803 Height bmse000763 1 42 7.021 Height bmse000763 1 43 4.744 Height bmse000763 1 44 2.808 Height bmse000763 1 45 2.673 Height bmse000763 1 46 5.106 Height bmse000763 1 47 5.056 Height bmse000763 1 48 6.740 Height bmse000763 1 49 4.479 Height bmse000763 1 50 1.661 Height bmse000763 1 51 52.717 Height bmse000763 1 52 52.591 Height bmse000763 1 53 52.545 Height bmse000763 1 54 50.540 Height bmse000763 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 4.982 bmse000763 1 2 1 4.969 bmse000763 1 3 1 4.956 bmse000763 1 4 1 4.944 bmse000763 1 5 1 4.029 bmse000763 1 6 1 4.013 bmse000763 1 7 1 4.000 bmse000763 1 8 1 3.985 bmse000763 1 9 1 3.870 bmse000763 1 10 1 3.857 bmse000763 1 11 1 3.844 bmse000763 1 12 1 3.832 bmse000763 1 13 1 3.818 bmse000763 1 14 1 2.524 bmse000763 1 15 1 2.511 bmse000763 1 16 1 2.496 bmse000763 1 17 1 2.481 bmse000763 1 18 1 2.468 bmse000763 1 19 1 2.021 bmse000763 1 20 1 2.004 bmse000763 1 21 1 1.993 bmse000763 1 22 1 1.980 bmse000763 1 23 1 1.969 bmse000763 1 24 1 1.958 bmse000763 1 25 1 1.945 bmse000763 1 26 1 1.932 bmse000763 1 27 1 1.921 bmse000763 1 28 1 1.905 bmse000763 1 29 1 1.890 bmse000763 1 30 1 1.803 bmse000763 1 31 1 1.789 bmse000763 1 32 1 1.775 bmse000763 1 33 1 1.761 bmse000763 1 34 1 1.754 bmse000763 1 35 1 1.749 bmse000763 1 36 1 1.742 bmse000763 1 37 1 1.728 bmse000763 1 38 1 1.714 bmse000763 1 39 1 1.701 bmse000763 1 40 1 1.617 bmse000763 1 41 1 1.611 bmse000763 1 42 1 1.600 bmse000763 1 43 1 1.589 bmse000763 1 44 1 1.575 bmse000763 1 45 1 1.520 bmse000763 1 46 1 1.504 bmse000763 1 47 1 1.497 bmse000763 1 48 1 1.482 bmse000763 1 49 1 1.468 bmse000763 1 50 1 1.451 bmse000763 1 51 1 1.230 bmse000763 1 52 1 1.217 bmse000763 1 53 1 1.087 bmse000763 1 54 1 1.073 bmse000763 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000763 _Spectral_peak_list.ID 2 _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.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000763 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000763 2 2 $software_2 bmse000763 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000763 2 2 bmse000763 2 3 bmse000763 2 4 bmse000763 2 5 bmse000763 2 6 bmse000763 2 7 bmse000763 2 8 bmse000763 2 9 bmse000763 2 10 bmse000763 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 174.274 bmse000763 2 2 1 80.008 bmse000763 2 3 1 76.334 bmse000763 2 4 1 69.033 bmse000763 2 5 1 45.229 bmse000763 2 6 1 42.208 bmse000763 2 7 1 31.342 bmse000763 2 8 1 28.123 bmse000763 2 9 1 20.489 bmse000763 2 10 1 12.853 bmse000763 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 174.274 1 1 1 1 C39 bmse000763 2 1 1 174.274 1 1 1 1 C37 bmse000763 2 1 1 174.274 1 1 1 1 C40 bmse000763 2 1 1 174.274 1 1 1 1 C38 bmse000763 2 2 1 80.008 1 1 1 1 C35 bmse000763 2 2 1 80.008 1 1 1 1 C33 bmse000763 2 2 1 80.008 1 1 1 1 C36 bmse000763 2 2 1 80.008 1 1 1 1 C34 bmse000763 2 3 1 76.334 1 1 1 1 C32 bmse000763 2 3 1 76.334 1 1 1 1 C30 bmse000763 2 3 1 76.334 1 1 1 1 C31 bmse000763 2 3 1 76.334 1 1 1 1 C29 bmse000763 2 4 1 69.033 1 1 1 1 C22 bmse000763 2 4 1 69.033 1 1 1 1 C24 bmse000763 2 4 1 69.033 1 1 1 1 C23 bmse000763 2 4 1 69.033 1 1 1 1 C21 bmse000763 2 5 1 45.229 1 1 1 1 C27 bmse000763 2 5 1 45.229 1 1 1 1 C25 bmse000763 2 5 1 45.229 1 1 1 1 C28 bmse000763 2 5 1 45.229 1 1 1 1 C26 bmse000763 2 6 1 42.208 1 1 1 1 C20 bmse000763 2 6 1 42.208 1 1 1 1 C18 bmse000763 2 6 1 42.208 1 1 1 1 C19 bmse000763 2 6 1 42.208 1 1 1 1 C17 bmse000763 2 7 1 31.342 1 1 1 1 C12 bmse000763 2 7 1 31.342 1 1 1 1 C10 bmse000763 2 7 1 31.342 1 1 1 1 C11 bmse000763 2 7 1 31.342 1 1 1 1 C9 bmse000763 2 8 1 28.123 1 1 1 1 C16 bmse000763 2 8 1 28.123 1 1 1 1 C14 bmse000763 2 8 1 28.123 1 1 1 1 C15 bmse000763 2 8 1 28.123 1 1 1 1 C13 bmse000763 2 9 1 20.489 1 1 1 1 C2 bmse000763 2 9 1 20.489 1 1 1 1 C4 bmse000763 2 9 1 20.489 1 1 1 1 C3 bmse000763 2 9 1 20.489 1 1 1 1 C1 bmse000763 2 10 1 12.853 1 1 1 1 C7 bmse000763 2 10 1 12.853 1 1 1 1 C5 bmse000763 2 10 1 12.853 1 1 1 1 C8 bmse000763 2 10 1 12.853 1 1 1 1 C6 bmse000763 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000763 2 2 bmse000763 2 3 bmse000763 2 4 bmse000763 2 5 bmse000763 2 6 bmse000763 2 7 bmse000763 2 8 bmse000763 2 9 bmse000763 2 10 bmse000763 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 4.587 Height bmse000763 2 2 12.657 Height bmse000763 2 3 10.973 Height bmse000763 2 4 11.848 Height bmse000763 2 5 13.884 Height bmse000763 2 6 10.626 Height bmse000763 2 7 16.176 Height bmse000763 2 8 11.876 Height bmse000763 2 9 15.370 Height bmse000763 2 10 12.981 Height bmse000763 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 174.276 bmse000763 2 2 1 80.017 bmse000763 2 3 1 76.349 bmse000763 2 4 1 69.049 bmse000763 2 5 1 45.243 bmse000763 2 6 1 42.221 bmse000763 2 7 1 31.354 bmse000763 2 8 1 28.124 bmse000763 2 9 1 20.496 bmse000763 2 10 1 12.865 bmse000763 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000763 _Spectral_peak_list.ID 3 _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.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000763 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000763 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000763 3 2 bmse000763 3 3 bmse000763 3 4 bmse000763 3 5 bmse000763 3 6 bmse000763 3 7 bmse000763 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 80.044 bmse000763 3 2 1 80.007 bmse000763 3 3 1 76.364 bmse000763 3 4 1 76.340 bmse000763 3 5 1 69.060 bmse000763 3 6 1 69.041 bmse000763 3 7 1 45.246 bmse000763 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 80.044 1 1 1 1 C35 bmse000763 3 1 1 80.044 1 1 1 1 C33 bmse000763 3 1 1 80.044 1 1 1 1 C36 bmse000763 3 1 1 80.044 1 1 1 1 C34 bmse000763 3 2 1 80.007 1 1 1 1 C35 bmse000763 3 2 1 80.007 1 1 1 1 C33 bmse000763 3 2 1 80.007 1 1 1 1 C36 bmse000763 3 2 1 80.007 1 1 1 1 C34 bmse000763 3 3 1 76.364 1 1 1 1 C32 bmse000763 3 3 1 76.364 1 1 1 1 C30 bmse000763 3 3 1 76.364 1 1 1 1 C31 bmse000763 3 3 1 76.364 1 1 1 1 C29 bmse000763 3 4 1 76.340 1 1 1 1 C32 bmse000763 3 4 1 76.340 1 1 1 1 C30 bmse000763 3 4 1 76.340 1 1 1 1 C31 bmse000763 3 4 1 76.340 1 1 1 1 C29 bmse000763 3 5 1 69.060 1 1 1 1 C22 bmse000763 3 5 1 69.060 1 1 1 1 C24 bmse000763 3 5 1 69.060 1 1 1 1 C23 bmse000763 3 5 1 69.060 1 1 1 1 C21 bmse000763 3 6 1 69.041 1 1 1 1 C22 bmse000763 3 6 1 69.041 1 1 1 1 C24 bmse000763 3 6 1 69.041 1 1 1 1 C23 bmse000763 3 6 1 69.041 1 1 1 1 C21 bmse000763 3 7 1 45.246 1 1 1 1 C27 bmse000763 3 7 1 45.246 1 1 1 1 C25 bmse000763 3 7 1 45.246 1 1 1 1 C28 bmse000763 3 7 1 45.246 1 1 1 1 C26 bmse000763 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000763 _Spectral_peak_list.ID 4 _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.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000763 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000763 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000763 4 2 bmse000763 4 3 bmse000763 4 4 bmse000763 4 5 bmse000763 4 6 bmse000763 4 7 bmse000763 4 8 bmse000763 4 9 bmse000763 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 80.024 positive bmse000763 4 2 1 76.352 positive bmse000763 4 3 1 69.051 positive bmse000763 4 4 1 45.246 positive bmse000763 4 5 1 42.225 ? bmse000763 4 6 1 31.359 ? bmse000763 4 7 1 28.140 ? bmse000763 4 8 1 20.505 positive bmse000763 4 9 1 12.871 positive bmse000763 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 80.024 1 1 1 1 C35 bmse000763 4 1 1 80.024 1 1 1 1 C33 bmse000763 4 1 1 80.024 1 1 1 1 C36 bmse000763 4 1 1 80.024 1 1 1 1 C34 bmse000763 4 2 1 76.352 1 1 1 1 C32 bmse000763 4 2 1 76.352 1 1 1 1 C30 bmse000763 4 2 1 76.352 1 1 1 1 C31 bmse000763 4 2 1 76.352 1 1 1 1 C29 bmse000763 4 3 1 69.051 1 1 1 1 C22 bmse000763 4 3 1 69.051 1 1 1 1 C24 bmse000763 4 3 1 69.051 1 1 1 1 C23 bmse000763 4 3 1 69.051 1 1 1 1 C21 bmse000763 4 4 1 45.246 1 1 1 1 C27 bmse000763 4 4 1 45.246 1 1 1 1 C25 bmse000763 4 4 1 45.246 1 1 1 1 C28 bmse000763 4 4 1 45.246 1 1 1 1 C26 bmse000763 4 5 1 42.225 1 1 1 1 C20 bmse000763 4 5 1 42.225 1 1 1 1 C18 bmse000763 4 5 1 42.225 1 1 1 1 C19 bmse000763 4 5 1 42.225 1 1 1 1 C17 bmse000763 4 6 1 31.359 1 1 1 1 C12 bmse000763 4 6 1 31.359 1 1 1 1 C10 bmse000763 4 6 1 31.359 1 1 1 1 C11 bmse000763 4 6 1 31.359 1 1 1 1 C9 bmse000763 4 7 1 28.140 1 1 1 1 C16 bmse000763 4 7 1 28.140 1 1 1 1 C14 bmse000763 4 7 1 28.140 1 1 1 1 C15 bmse000763 4 7 1 28.140 1 1 1 1 C13 bmse000763 4 8 1 20.505 1 1 1 1 C2 bmse000763 4 8 1 20.505 1 1 1 1 C4 bmse000763 4 8 1 20.505 1 1 1 1 C3 bmse000763 4 8 1 20.505 1 1 1 1 C1 bmse000763 4 9 1 12.871 1 1 1 1 C7 bmse000763 4 9 1 12.871 1 1 1 1 C5 bmse000763 4 9 1 12.871 1 1 1 1 C8 bmse000763 4 9 1 12.871 1 1 1 1 C6 bmse000763 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000763 _Spectral_peak_list.ID 5 _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.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000763 5 2 C 13 'Full C' 18854.049891114 bmse000763 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000763 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000763 5 2 bmse000763 5 3 bmse000763 5 4 bmse000763 5 5 bmse000763 5 6 bmse000763 5 7 bmse000763 5 8 bmse000763 5 9 bmse000763 5 10 bmse000763 5 11 bmse000763 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 4.009 1JCH bmse000763 5 1 2 79.953 1JCH bmse000763 5 2 1 3.849 1JCH bmse000763 5 2 2 76.263 1JCH bmse000763 5 3 1 4.967 1JCH bmse000763 5 3 2 68.994 1JCH bmse000763 5 4 1 2.497 1JCH bmse000763 5 4 2 45.174 1JCH bmse000763 5 5 1 1.752 1JCH bmse000763 5 5 2 42.196 1JCH bmse000763 5 6 1 1.992 1JCH bmse000763 5 6 2 31.310 1JCH bmse000763 5 7 1 1.491 1JCH bmse000763 5 7 2 31.334 1JCH bmse000763 5 8 1 1.931 1JCH bmse000763 5 8 2 28.083 1JCH bmse000763 5 9 1 1.606 1JCH bmse000763 5 9 2 28.083 1JCH bmse000763 5 10 1 1.226 1JCH bmse000763 5 10 2 20.476 1JCH bmse000763 5 11 1 1.081 1JCH bmse000763 5 11 2 12.864 1JCH bmse000763 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 4.009 1 1 1 1 H115 bmse000763 5 1 1 4.009 1 1 1 1 H113 bmse000763 5 1 1 4.009 1 1 1 1 H116 bmse000763 5 1 1 4.009 1 1 1 1 H114 bmse000763 5 1 2 79.953 1 1 1 1 C35 bmse000763 5 1 2 79.953 1 1 1 1 C33 bmse000763 5 1 2 79.953 1 1 1 1 C36 bmse000763 5 1 2 79.953 1 1 1 1 C34 bmse000763 5 2 1 3.849 1 1 1 1 H112 bmse000763 5 2 1 3.849 1 1 1 1 H110 bmse000763 5 2 1 3.849 1 1 1 1 H111 bmse000763 5 2 1 3.849 1 1 1 1 H109 bmse000763 5 2 2 76.263 1 1 1 1 C32 bmse000763 5 2 2 76.263 1 1 1 1 C30 bmse000763 5 2 2 76.263 1 1 1 1 C31 bmse000763 5 2 2 76.263 1 1 1 1 C29 bmse000763 5 3 1 4.967 1 1 1 1 H102 bmse000763 5 3 1 4.967 1 1 1 1 H104 bmse000763 5 3 1 4.967 1 1 1 1 H103 bmse000763 5 3 1 4.967 1 1 1 1 H101 bmse000763 5 3 2 68.994 1 1 1 1 C22 bmse000763 5 3 2 68.994 1 1 1 1 C24 bmse000763 5 3 2 68.994 1 1 1 1 C23 bmse000763 5 3 2 68.994 1 1 1 1 C21 bmse000763 5 4 1 2.497 1 1 1 1 H107 bmse000763 5 4 1 2.497 1 1 1 1 H105 bmse000763 5 4 1 2.497 1 1 1 1 H108 bmse000763 5 4 1 2.497 1 1 1 1 H106 bmse000763 5 4 2 45.174 1 1 1 1 C27 bmse000763 5 4 2 45.174 1 1 1 1 C25 bmse000763 5 4 2 45.174 1 1 1 1 C28 bmse000763 5 4 2 45.174 1 1 1 1 C26 bmse000763 5 5 1 1.752 1 1 1 1 H95 bmse000763 5 5 1 1.752 1 1 1 1 H96 bmse000763 5 5 1 1.752 1 1 1 1 H99 bmse000763 5 5 1 1.752 1 1 1 1 H100 bmse000763 5 5 1 1.752 1 1 1 1 H97 bmse000763 5 5 1 1.752 1 1 1 1 H98 bmse000763 5 5 1 1.752 1 1 1 1 H93 bmse000763 5 5 1 1.752 1 1 1 1 H94 bmse000763 5 5 2 42.196 1 1 1 1 C20 bmse000763 5 5 2 42.196 1 1 1 1 C18 bmse000763 5 5 2 42.196 1 1 1 1 C19 bmse000763 5 5 2 42.196 1 1 1 1 C17 bmse000763 5 6 1 1.992 1 1 1 1 H83 bmse000763 5 6 1 1.992 1 1 1 1 H84 bmse000763 5 6 1 1.992 1 1 1 1 H79 bmse000763 5 6 1 1.992 1 1 1 1 H80 bmse000763 5 6 1 1.992 1 1 1 1 H81 bmse000763 5 6 1 1.992 1 1 1 1 H82 bmse000763 5 6 1 1.992 1 1 1 1 H77 bmse000763 5 6 1 1.992 1 1 1 1 H78 bmse000763 5 6 2 31.310 1 1 1 1 C12 bmse000763 5 6 2 31.310 1 1 1 1 C10 bmse000763 5 6 2 31.310 1 1 1 1 C11 bmse000763 5 6 2 31.310 1 1 1 1 C9 bmse000763 5 7 1 1.491 1 1 1 1 H83 bmse000763 5 7 1 1.491 1 1 1 1 H84 bmse000763 5 7 1 1.491 1 1 1 1 H79 bmse000763 5 7 1 1.491 1 1 1 1 H80 bmse000763 5 7 1 1.491 1 1 1 1 H81 bmse000763 5 7 1 1.491 1 1 1 1 H82 bmse000763 5 7 1 1.491 1 1 1 1 H77 bmse000763 5 7 1 1.491 1 1 1 1 H78 bmse000763 5 7 2 31.334 1 1 1 1 C12 bmse000763 5 7 2 31.334 1 1 1 1 C10 bmse000763 5 7 2 31.334 1 1 1 1 C11 bmse000763 5 7 2 31.334 1 1 1 1 C9 bmse000763 5 8 1 1.931 1 1 1 1 H91 bmse000763 5 8 1 1.931 1 1 1 1 H92 bmse000763 5 8 1 1.931 1 1 1 1 H87 bmse000763 5 8 1 1.931 1 1 1 1 H88 bmse000763 5 8 1 1.931 1 1 1 1 H89 bmse000763 5 8 1 1.931 1 1 1 1 H90 bmse000763 5 8 1 1.931 1 1 1 1 H85 bmse000763 5 8 1 1.931 1 1 1 1 H86 bmse000763 5 8 2 28.083 1 1 1 1 C16 bmse000763 5 8 2 28.083 1 1 1 1 C14 bmse000763 5 8 2 28.083 1 1 1 1 C15 bmse000763 5 8 2 28.083 1 1 1 1 C13 bmse000763 5 9 1 1.606 1 1 1 1 H91 bmse000763 5 9 1 1.606 1 1 1 1 H92 bmse000763 5 9 1 1.606 1 1 1 1 H87 bmse000763 5 9 1 1.606 1 1 1 1 H88 bmse000763 5 9 1 1.606 1 1 1 1 H89 bmse000763 5 9 1 1.606 1 1 1 1 H90 bmse000763 5 9 1 1.606 1 1 1 1 H85 bmse000763 5 9 1 1.606 1 1 1 1 H86 bmse000763 5 9 2 28.083 1 1 1 1 C16 bmse000763 5 9 2 28.083 1 1 1 1 C14 bmse000763 5 9 2 28.083 1 1 1 1 C15 bmse000763 5 9 2 28.083 1 1 1 1 C13 bmse000763 5 10 1 1.226 1 1 1 1 H57 bmse000763 5 10 1 1.226 1 1 1 1 H58 bmse000763 5 10 1 1.226 1 1 1 1 H56 bmse000763 5 10 1 1.226 1 1 1 1 H63 bmse000763 5 10 1 1.226 1 1 1 1 H64 bmse000763 5 10 1 1.226 1 1 1 1 H62 bmse000763 5 10 1 1.226 1 1 1 1 H60 bmse000763 5 10 1 1.226 1 1 1 1 H59 bmse000763 5 10 1 1.226 1 1 1 1 H61 bmse000763 5 10 1 1.226 1 1 1 1 H55 bmse000763 5 10 1 1.226 1 1 1 1 H54 bmse000763 5 10 1 1.226 1 1 1 1 H53 bmse000763 5 10 2 20.476 1 1 1 1 C2 bmse000763 5 10 2 20.476 1 1 1 1 C4 bmse000763 5 10 2 20.476 1 1 1 1 C3 bmse000763 5 10 2 20.476 1 1 1 1 C1 bmse000763 5 11 1 1.081 1 1 1 1 H75 bmse000763 5 11 1 1.081 1 1 1 1 H74 bmse000763 5 11 1 1.081 1 1 1 1 H68 bmse000763 5 11 1 1.081 1 1 1 1 H69 bmse000763 5 11 1 1.081 1 1 1 1 H70 bmse000763 5 11 1 1.081 1 1 1 1 H71 bmse000763 5 11 1 1.081 1 1 1 1 H72 bmse000763 5 11 1 1.081 1 1 1 1 H73 bmse000763 5 11 1 1.081 1 1 1 1 H65 bmse000763 5 11 1 1.081 1 1 1 1 H66 bmse000763 5 11 1 1.081 1 1 1 1 H67 bmse000763 5 11 1 1.081 1 1 1 1 H76 bmse000763 5 11 2 12.864 1 1 1 1 C7 bmse000763 5 11 2 12.864 1 1 1 1 C5 bmse000763 5 11 2 12.864 1 1 1 1 C8 bmse000763 5 11 2 12.864 1 1 1 1 C6 bmse000763 5 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000763 _Spectral_peak_list.ID 6 _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.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000763 6 2 C 13 'Full C' 29664.5950108848 bmse000763 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000763 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000763 6 2 bmse000763 6 3 bmse000763 6 4 bmse000763 6 5 bmse000763 6 6 bmse000763 6 7 bmse000763 6 8 bmse000763 6 9 bmse000763 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 1.080 LR bmse000763 6 1 2 174.397 LR bmse000763 6 2 1 2.497 LR bmse000763 6 2 2 174.323 LR bmse000763 6 3 1 1.079 LR bmse000763 6 3 2 80.382 LR bmse000763 6 4 1 1.079 LR bmse000763 6 4 2 45.278 LR bmse000763 6 5 1 4.006 LR bmse000763 6 5 2 174.252 LR bmse000763 6 6 1 4.004 LR bmse000763 6 6 2 13.000 LR bmse000763 6 7 1 1.223 LR bmse000763 6 7 2 42.309 LR bmse000763 6 8 1 1.223 LR bmse000763 6 8 2 68.979 LR bmse000763 6 9 1 2.496 LR bmse000763 6 9 2 28.205 LR bmse000763 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 1.080 1 1 1 1 H75 bmse000763 6 1 1 1.080 1 1 1 1 H74 bmse000763 6 1 1 1.080 1 1 1 1 H68 bmse000763 6 1 1 1.080 1 1 1 1 H69 bmse000763 6 1 1 1.080 1 1 1 1 H70 bmse000763 6 1 1 1.080 1 1 1 1 H71 bmse000763 6 1 1 1.080 1 1 1 1 H72 bmse000763 6 1 1 1.080 1 1 1 1 H73 bmse000763 6 1 1 1.080 1 1 1 1 H65 bmse000763 6 1 1 1.080 1 1 1 1 H66 bmse000763 6 1 1 1.080 1 1 1 1 H67 bmse000763 6 1 1 1.080 1 1 1 1 H76 bmse000763 6 1 2 174.397 1 1 1 1 C39 bmse000763 6 1 2 174.397 1 1 1 1 C37 bmse000763 6 1 2 174.397 1 1 1 1 C40 bmse000763 6 1 2 174.397 1 1 1 1 C38 bmse000763 6 2 1 2.497 1 1 1 1 H107 bmse000763 6 2 1 2.497 1 1 1 1 H105 bmse000763 6 2 1 2.497 1 1 1 1 H108 bmse000763 6 2 1 2.497 1 1 1 1 H106 bmse000763 6 2 2 174.323 1 1 1 1 C39 bmse000763 6 2 2 174.323 1 1 1 1 C37 bmse000763 6 2 2 174.323 1 1 1 1 C40 bmse000763 6 2 2 174.323 1 1 1 1 C38 bmse000763 6 3 1 1.079 1 1 1 1 H75 bmse000763 6 3 1 1.079 1 1 1 1 H74 bmse000763 6 3 1 1.079 1 1 1 1 H68 bmse000763 6 3 1 1.079 1 1 1 1 H69 bmse000763 6 3 1 1.079 1 1 1 1 H70 bmse000763 6 3 1 1.079 1 1 1 1 H71 bmse000763 6 3 1 1.079 1 1 1 1 H72 bmse000763 6 3 1 1.079 1 1 1 1 H73 bmse000763 6 3 1 1.079 1 1 1 1 H65 bmse000763 6 3 1 1.079 1 1 1 1 H66 bmse000763 6 3 1 1.079 1 1 1 1 H67 bmse000763 6 3 1 1.079 1 1 1 1 H76 bmse000763 6 3 2 80.382 1 1 1 1 C35 bmse000763 6 3 2 80.382 1 1 1 1 C33 bmse000763 6 3 2 80.382 1 1 1 1 C36 bmse000763 6 3 2 80.382 1 1 1 1 C34 bmse000763 6 4 1 1.079 1 1 1 1 H75 bmse000763 6 4 1 1.079 1 1 1 1 H74 bmse000763 6 4 1 1.079 1 1 1 1 H68 bmse000763 6 4 1 1.079 1 1 1 1 H69 bmse000763 6 4 1 1.079 1 1 1 1 H70 bmse000763 6 4 1 1.079 1 1 1 1 H71 bmse000763 6 4 1 1.079 1 1 1 1 H72 bmse000763 6 4 1 1.079 1 1 1 1 H73 bmse000763 6 4 1 1.079 1 1 1 1 H65 bmse000763 6 4 1 1.079 1 1 1 1 H66 bmse000763 6 4 1 1.079 1 1 1 1 H67 bmse000763 6 4 1 1.079 1 1 1 1 H76 bmse000763 6 4 2 45.278 1 1 1 1 C27 bmse000763 6 4 2 45.278 1 1 1 1 C25 bmse000763 6 4 2 45.278 1 1 1 1 C28 bmse000763 6 4 2 45.278 1 1 1 1 C26 bmse000763 6 5 1 4.006 1 1 1 1 H115 bmse000763 6 5 1 4.006 1 1 1 1 H113 bmse000763 6 5 1 4.006 1 1 1 1 H116 bmse000763 6 5 1 4.006 1 1 1 1 H114 bmse000763 6 5 2 174.252 1 1 1 1 C39 bmse000763 6 5 2 174.252 1 1 1 1 C37 bmse000763 6 5 2 174.252 1 1 1 1 C40 bmse000763 6 5 2 174.252 1 1 1 1 C38 bmse000763 6 6 1 4.004 1 1 1 1 H115 bmse000763 6 6 1 4.004 1 1 1 1 H113 bmse000763 6 6 1 4.004 1 1 1 1 H116 bmse000763 6 6 1 4.004 1 1 1 1 H114 bmse000763 6 6 2 13.000 1 1 1 1 C7 bmse000763 6 6 2 13.000 1 1 1 1 C5 bmse000763 6 6 2 13.000 1 1 1 1 C8 bmse000763 6 6 2 13.000 1 1 1 1 C6 bmse000763 6 7 1 1.223 1 1 1 1 H57 bmse000763 6 7 1 1.223 1 1 1 1 H58 bmse000763 6 7 1 1.223 1 1 1 1 H56 bmse000763 6 7 1 1.223 1 1 1 1 H63 bmse000763 6 7 1 1.223 1 1 1 1 H64 bmse000763 6 7 1 1.223 1 1 1 1 H62 bmse000763 6 7 1 1.223 1 1 1 1 H60 bmse000763 6 7 1 1.223 1 1 1 1 H59 bmse000763 6 7 1 1.223 1 1 1 1 H61 bmse000763 6 7 1 1.223 1 1 1 1 H55 bmse000763 6 7 1 1.223 1 1 1 1 H54 bmse000763 6 7 1 1.223 1 1 1 1 H53 bmse000763 6 7 2 42.309 1 1 1 1 C20 bmse000763 6 7 2 42.309 1 1 1 1 C18 bmse000763 6 7 2 42.309 1 1 1 1 C19 bmse000763 6 7 2 42.309 1 1 1 1 C17 bmse000763 6 8 1 1.223 1 1 1 1 H57 bmse000763 6 8 1 1.223 1 1 1 1 H58 bmse000763 6 8 1 1.223 1 1 1 1 H56 bmse000763 6 8 1 1.223 1 1 1 1 H63 bmse000763 6 8 1 1.223 1 1 1 1 H64 bmse000763 6 8 1 1.223 1 1 1 1 H62 bmse000763 6 8 1 1.223 1 1 1 1 H60 bmse000763 6 8 1 1.223 1 1 1 1 H59 bmse000763 6 8 1 1.223 1 1 1 1 H61 bmse000763 6 8 1 1.223 1 1 1 1 H55 bmse000763 6 8 1 1.223 1 1 1 1 H54 bmse000763 6 8 1 1.223 1 1 1 1 H53 bmse000763 6 8 2 68.979 1 1 1 1 C22 bmse000763 6 8 2 68.979 1 1 1 1 C24 bmse000763 6 8 2 68.979 1 1 1 1 C23 bmse000763 6 8 2 68.979 1 1 1 1 C21 bmse000763 6 9 1 2.496 1 1 1 1 H107 bmse000763 6 9 1 2.496 1 1 1 1 H105 bmse000763 6 9 1 2.496 1 1 1 1 H108 bmse000763 6 9 1 2.496 1 1 1 1 H106 bmse000763 6 9 2 28.205 1 1 1 1 C16 bmse000763 6 9 2 28.205 1 1 1 1 C14 bmse000763 6 9 2 28.205 1 1 1 1 C15 bmse000763 6 9 2 28.205 1 1 1 1 C13 bmse000763 6 stop_ save_