data_bmse001184 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001184 _Entry.Title ; Chartreusin from Streptomyces chartreusis ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2016-06-24 _Entry.Accession_date 2016-06-24 _Entry.Last_release_date 2016-06-24 _Entry.Original_release_date 2016-06-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.92 _Entry.Original_NMR_STAR_version 3.1.1.92 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001184 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Maria Nesterova M. . . bmse001184 2 Lawrence Clos L. J. II bmse001184 3 Christopher Stancic C. . . bmse001184 4 Mark Anderson M. E. . bmse001184 5 John Markley J. L. . bmse001184 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Resonance Facility at Madison' NMRFAM bmse001184 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001184 spectral_peak_list 5 bmse001184 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 32 bmse001184 '1H chemical shifts' 27 bmse001184 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2016-06-24 . original BMRB . bmse001184 2 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001184 3 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001184 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001184 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.DOI 10.1093/nar/gkl1031 _Citation.PubMed_ID 17170002 _Citation.Title ; Database resources of the National Center for Biotechnology Information ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic Acids Research' _Citation.Journal_volume 35 _Citation.Journal_issue 'Database issue' _Citation.Journal_ISSN 0305-1048 _Citation.Page_first D1 _Citation.Page_last D2 _Citation.Year 2007 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 David Wheeler D. L. bmse001184 1 2 Tanya Barrett T. . bmse001184 1 3 Dennis Benson D. A. bmse001184 1 4 Stephen Bryant S. H. bmse001184 1 5 Kathi Canese K. . bmse001184 1 6 Vyacheslav Chetvenin V. . bmse001184 1 7 Deanna Church D. M. bmse001184 1 8 Michael DiCuccio M. . bmse001184 1 9 Ron Edgar R. . bmse001184 1 10 Scott Federhen S. . bmse001184 1 11 Lewis Geer L. Y. bmse001184 1 13 Yuri Kapustin Y. . bmse001184 1 14 Oleg Khovayko O. . bmse001184 1 15 David Landsman D. . bmse001184 1 16 David Lipman D. J. bmse001184 1 17 Thomas Madden T. L. bmse001184 1 18 Donna Maglott D. R. bmse001184 1 19 James Ostell J. . bmse001184 1 20 Vadim Miller V. . bmse001184 1 21 Kim Pruitt K. D. bmse001184 1 22 Gregory Schuler G. D. bmse001184 1 23 Edwin Sequeira E. . bmse001184 1 24 Steven Sherry S. T. bmse001184 1 25 Karl Sirotkin K. . bmse001184 1 26 Alexandre Souvorov A. . bmse001184 1 27 Grigory Starchenko G. . bmse001184 1 28 Roman Tatusov R. L. bmse001184 1 29 Tatiana Tatusova T. A. bmse001184 1 30 Lukas Wagner L. . bmse001184 1 31 Eugene Yaschenko E. . bmse001184 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001184 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.DOI 10.1007/s11306-012-0490-9 _Citation.PubMed_ID PMC3651530 _Citation.Title ; NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Metabolomics _Citation.Journal_name_full Metabolomics _Citation.Journal_volume 9 _Citation.Journal_issue 3 _Citation.Journal_ISSN 1573-3882 _Citation.Page_first 558 _Citation.Page_last 563 _Citation.Year 2013 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Lawrence Clos L. J. II bmse001184 2 2 M Jofre M. F. . bmse001184 2 3 James Ellinger J. J. . bmse001184 2 4 William Westler W. M. . bmse001184 2 5 John Markley J. L. . bmse001184 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001184 _Assembly.ID 1 _Assembly.Name 'Chartreusin from Streptomyces chartreusis' _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' 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 'Chartreusin from Streptomyces chartreusis' 1 $entity_1 yes native no no bmse001184 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 BMET001184 O46 O bmse001184 1 2 1 1 1 1 BMET001184 O41 O bmse001184 1 3 1 1 1 1 BMET001184 O42 O bmse001184 1 4 1 1 1 1 BMET001184 O44 O bmse001184 1 5 1 1 1 1 BMET001184 O40 O bmse001184 1 6 1 1 1 1 BMET001184 O36 O bmse001184 1 7 1 1 1 1 BMET001184 O37 O bmse001184 1 8 1 1 1 1 BMET001184 O33 O bmse001184 1 9 1 1 1 1 BMET001184 O34 O bmse001184 1 10 1 1 1 1 BMET001184 O45 O bmse001184 1 11 1 1 1 1 BMET001184 O43 O bmse001184 1 12 1 1 1 1 BMET001184 O35 O bmse001184 1 13 1 1 1 1 BMET001184 O39 O bmse001184 1 14 1 1 1 1 BMET001184 O38 O bmse001184 1 15 1 1 1 1 BMET001184 C28 C bmse001184 1 16 1 1 1 1 BMET001184 C24 C bmse001184 1 17 1 1 1 1 BMET001184 C31 C bmse001184 1 18 1 1 1 1 BMET001184 C25 C bmse001184 1 19 1 1 1 1 BMET001184 C21 C bmse001184 1 20 1 1 1 1 BMET001184 C27 C bmse001184 1 21 1 1 1 1 BMET001184 C32 C bmse001184 1 22 1 1 1 1 BMET001184 C22 C bmse001184 1 23 1 1 1 1 BMET001184 C11 C bmse001184 1 24 1 1 1 1 BMET001184 C12 C bmse001184 1 25 1 1 1 1 BMET001184 C2 C bmse001184 1 26 1 1 1 1 BMET001184 C3 C bmse001184 1 27 1 1 1 1 BMET001184 C14 C bmse001184 1 28 1 1 1 1 BMET001184 C17 C bmse001184 1 29 1 1 1 1 BMET001184 C4 C bmse001184 1 30 1 1 1 1 BMET001184 C26 C bmse001184 1 31 1 1 1 1 BMET001184 C13 C bmse001184 1 32 1 1 1 1 BMET001184 C19 C bmse001184 1 33 1 1 1 1 BMET001184 C7 C bmse001184 1 34 1 1 1 1 BMET001184 C20 C bmse001184 1 35 1 1 1 1 BMET001184 C18 C bmse001184 1 36 1 1 1 1 BMET001184 C23 C bmse001184 1 37 1 1 1 1 BMET001184 C6 C bmse001184 1 38 1 1 1 1 BMET001184 C16 C bmse001184 1 39 1 1 1 1 BMET001184 C5 C bmse001184 1 40 1 1 1 1 BMET001184 C15 C bmse001184 1 41 1 1 1 1 BMET001184 C30 C bmse001184 1 42 1 1 1 1 BMET001184 C29 C bmse001184 1 43 1 1 1 1 BMET001184 C10 C bmse001184 1 44 1 1 1 1 BMET001184 C9 C bmse001184 1 45 1 1 1 1 BMET001184 C8 C bmse001184 1 46 1 1 1 1 BMET001184 C1 C bmse001184 1 47 1 1 1 1 BMET001184 H77 H bmse001184 1 48 1 1 1 1 BMET001184 H78 H bmse001184 1 49 1 1 1 1 BMET001184 H74 H bmse001184 1 50 1 1 1 1 BMET001184 H75 H bmse001184 1 51 1 1 1 1 BMET001184 H76 H bmse001184 1 52 1 1 1 1 BMET001184 H71 H bmse001184 1 53 1 1 1 1 BMET001184 H68 H bmse001184 1 54 1 1 1 1 BMET001184 H72 H bmse001184 1 55 1 1 1 1 BMET001184 H69 H bmse001184 1 56 1 1 1 1 BMET001184 H66 H bmse001184 1 57 1 1 1 1 BMET001184 H70 H bmse001184 1 58 1 1 1 1 BMET001184 H73 H bmse001184 1 59 1 1 1 1 BMET001184 H67 H bmse001184 1 60 1 1 1 1 BMET001184 H64 H bmse001184 1 61 1 1 1 1 BMET001184 H65 H bmse001184 1 62 1 1 1 1 BMET001184 H52 H bmse001184 1 63 1 1 1 1 BMET001184 H51 H bmse001184 1 64 1 1 1 1 BMET001184 H50 H bmse001184 1 65 1 1 1 1 BMET001184 H54 H bmse001184 1 66 1 1 1 1 BMET001184 H53 H bmse001184 1 67 1 1 1 1 BMET001184 H55 H bmse001184 1 68 1 1 1 1 BMET001184 H57 H bmse001184 1 69 1 1 1 1 BMET001184 H56 H bmse001184 1 70 1 1 1 1 BMET001184 H58 H bmse001184 1 71 1 1 1 1 BMET001184 H61 H bmse001184 1 72 1 1 1 1 BMET001184 H60 H bmse001184 1 73 1 1 1 1 BMET001184 H59 H bmse001184 1 74 1 1 1 1 BMET001184 H63 H bmse001184 1 75 1 1 1 1 BMET001184 H62 H bmse001184 1 76 1 1 1 1 BMET001184 H48 H bmse001184 1 77 1 1 1 1 BMET001184 H49 H bmse001184 1 78 1 1 1 1 BMET001184 H47 H bmse001184 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001184 _Entity.ID 1 _Entity.Name 'Chartreusin from Streptomyces chartreusis' _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.Nonpolymer_comp_ID BMET001184 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 640.588079999999 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 BMET001184 $chem_comp_1 bmse001184 1 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 BMET001184 O46 bmse001184 1 2 1 BMET001184 O41 bmse001184 1 3 1 BMET001184 O42 bmse001184 1 4 1 BMET001184 O44 bmse001184 1 5 1 BMET001184 O40 bmse001184 1 6 1 BMET001184 O36 bmse001184 1 7 1 BMET001184 O37 bmse001184 1 8 1 BMET001184 O33 bmse001184 1 9 1 BMET001184 O34 bmse001184 1 10 1 BMET001184 O45 bmse001184 1 11 1 BMET001184 O43 bmse001184 1 12 1 BMET001184 O35 bmse001184 1 13 1 BMET001184 O39 bmse001184 1 14 1 BMET001184 O38 bmse001184 1 15 1 BMET001184 C28 bmse001184 1 16 1 BMET001184 C24 bmse001184 1 17 1 BMET001184 C31 bmse001184 1 18 1 BMET001184 C25 bmse001184 1 19 1 BMET001184 C21 bmse001184 1 20 1 BMET001184 C27 bmse001184 1 21 1 BMET001184 C32 bmse001184 1 22 1 BMET001184 C22 bmse001184 1 23 1 BMET001184 C11 bmse001184 1 24 1 BMET001184 C12 bmse001184 1 25 1 BMET001184 C2 bmse001184 1 26 1 BMET001184 C3 bmse001184 1 27 1 BMET001184 C14 bmse001184 1 28 1 BMET001184 C17 bmse001184 1 29 1 BMET001184 C4 bmse001184 1 30 1 BMET001184 C26 bmse001184 1 31 1 BMET001184 C13 bmse001184 1 32 1 BMET001184 C19 bmse001184 1 33 1 BMET001184 C7 bmse001184 1 34 1 BMET001184 C20 bmse001184 1 35 1 BMET001184 C18 bmse001184 1 36 1 BMET001184 C23 bmse001184 1 37 1 BMET001184 C6 bmse001184 1 38 1 BMET001184 C16 bmse001184 1 39 1 BMET001184 C5 bmse001184 1 40 1 BMET001184 C15 bmse001184 1 41 1 BMET001184 C30 bmse001184 1 42 1 BMET001184 C29 bmse001184 1 43 1 BMET001184 C10 bmse001184 1 44 1 BMET001184 C9 bmse001184 1 45 1 BMET001184 C8 bmse001184 1 46 1 BMET001184 C1 bmse001184 1 47 1 BMET001184 H77 bmse001184 1 48 1 BMET001184 H78 bmse001184 1 49 1 BMET001184 H74 bmse001184 1 50 1 BMET001184 H75 bmse001184 1 51 1 BMET001184 H76 bmse001184 1 52 1 BMET001184 H71 bmse001184 1 53 1 BMET001184 H68 bmse001184 1 54 1 BMET001184 H72 bmse001184 1 55 1 BMET001184 H69 bmse001184 1 56 1 BMET001184 H66 bmse001184 1 57 1 BMET001184 H70 bmse001184 1 58 1 BMET001184 H73 bmse001184 1 59 1 BMET001184 H67 bmse001184 1 60 1 BMET001184 H64 bmse001184 1 61 1 BMET001184 H65 bmse001184 1 62 1 BMET001184 H52 bmse001184 1 63 1 BMET001184 H51 bmse001184 1 64 1 BMET001184 H50 bmse001184 1 65 1 BMET001184 H54 bmse001184 1 66 1 BMET001184 H53 bmse001184 1 67 1 BMET001184 H55 bmse001184 1 68 1 BMET001184 H57 bmse001184 1 69 1 BMET001184 H56 bmse001184 1 70 1 BMET001184 H58 bmse001184 1 71 1 BMET001184 H61 bmse001184 1 72 1 BMET001184 H60 bmse001184 1 73 1 BMET001184 H59 bmse001184 1 74 1 BMET001184 H63 bmse001184 1 75 1 BMET001184 H62 bmse001184 1 76 1 BMET001184 H48 bmse001184 1 77 1 BMET001184 H49 bmse001184 1 78 1 BMET001184 H47 bmse001184 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 bmse001184 _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.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 na 'multiple natural sources' yes na na na na na bmse001184 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 bmse001184 _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 $entity_1 'chemical synthesis' bmse001184 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 bmse001184 _Chem_comp.ID BMET001184 _Chem_comp.Provenance BMRB _Chem_comp.Name 'Chartreusin from Streptomyces chartreusis' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001184 _Chem_comp.Initial_date 2016-06-24 _Chem_comp.Number_atoms_all 78 _Chem_comp.Number_atoms_nh 46 _Chem_comp.InChI_code InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula C32H32O14 _Chem_comp.Formula_weight 640.588079999999 _Chem_comp.Formula_mono_iso_wt_nat 640.179205704001 _Chem_comp.Formula_mono_iso_wt_13C 672.286560520001 _Chem_comp.Formula_mono_iso_wt_15N 640.179205704001 _Chem_comp.Formula_mono_iso_wt_13C_15N 672.286560520001 _Chem_comp.Image_file_name bmse001184.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001184.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 'Chartreusin from Streptomyces chartreusis' name bmse001184 BMET001184 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 CC1C(C(C(C(O1)OC2=CC=CC3=C2C4=C5C6=C(C=CC(=C6C(=O)O4)C)OC(=O)C5=C3O)OC7C(C(C(C(O7)C)O)OC)O)O)O SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001184 BMET001184 COC1C(O)C(C)OC(OC2C(Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)OC(C)C(O)C2O)C1O SMILES_CANONICAL RDKit 2016.03.1 bmse001184 BMET001184 ; CO[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)C)Oc2cccc3c2c2oc(=O)c4c5c2c(c3O)c(=O)oc5ccc4C)O[C@@H]([C@@H]1O)C ; SMILES OpenBabel 2.3.2 bmse001184 BMET001184 ; CO[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)C)Oc2cccc3c2c2oc(=O)c4c5c2c(c3O)c(=O)oc5ccc4C)O[C@@H]([C@@H]1O)C ; SMILES_CANONICAL OpenBabel 2.3.2 bmse001184 BMET001184 CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2[C@H](Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)O[C@H](C)[C@H](O)[C@@H]2O)[C@@H]1O SMILES_ISOMERIC RDKit 2016.03.1 bmse001184 BMET001184 ; C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=CC3=C2C4=C5C6=C(C=CC(=C6C(=O)O4)C)OC(=O)C5=C3O)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)OC)O)O)O ; SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001184 BMET001184 ; InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1 ; INCHI OpenBabel 2.3.2 bmse001184 BMET001184 ; InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1 ; INCHI PUBCHEM_IUPAC na bmse001184 BMET001184 ; InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1 ; INCHI RDKit 2016.03.1 bmse001184 BMET001184 O(C1C(O)C(O)C(C)OC1Oc1c2c3oc(=O)c4c5c3c(c(O)c2ccc1)c(=O)oc5ccc4C)C1OC(C)C(O)C(OC)C1O SMILES RDKit 2016.03.1 bmse001184 BMET001184 PONPPNYZKHNPKZ-RYBWXQSLSA-N INCHI_KEY OpenBabel 2.3.2 bmse001184 BMET001184 PONPPNYZKHNPKZ-RYBWXQSLSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001184 BMET001184 PONPPNYZKHNPKZ-RYBWXQSLSA-N INCHI_KEY RDKit 2016.03.1 bmse001184 BMET001184 InChI=1S/C32H32O14/c1-10-8-9-15-18-16(10)29(38)45-26-17-13(23(35)20(19(18)26)30(39)43-15)6-5-7-14(17)44-32-28(24(36)21(33)11(2)42-32)46-31-25(37)27(40-4)22(34)12(3)41-31/h5-9,11-12,21-22,24-25,27-28,31-37H,1-4H3/t11-,12-,21+,22+,24+,25-,27+,28-,31-,32+/m1/s1 INCHI ALATIS 1.0 bmse001184 BMET001184 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _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 O46 O N 0 no 5.9812 -0.1936 1 bmse001184 BMET001184 O41 O N 0 no 4.2493 -0.2137 2 bmse001184 BMET001184 O42 O N 0 no 6.8183 2.3162 3 bmse001184 BMET001184 O44 O N 0 no 7.7016 0.8263 4 bmse001184 BMET001184 O40 O N 0 no 4.284 -3.2135 5 bmse001184 BMET001184 O36 O N 0 no 4.2377 0.7863 6 bmse001184 BMET001184 O37 O N 0 no 6.0043 -2.1935 7 bmse001184 BMET001184 O33 O N 0 no 4.2146 2.7861 8 bmse001184 BMET001184 O34 O N 0 no 2.5405 -2.2336 9 bmse001184 BMET001184 O45 O N 0 yes 8.5618 -0.6774 10 bmse001184 BMET001184 O43 O N 0 yes 12.0767 -1.6569 11 bmse001184 BMET001184 O35 O N 0 no 12.0699 1.3295 12 bmse001184 BMET001184 O39 O N 0 no 12.9256 -0.1589 13 bmse001184 BMET001184 O38 O N 0 no 7.6858 -2.2156 14 bmse001184 BMET001184 C28 C R 0 no 5.9697 0.8063 15 bmse001184 BMET001184 C24 C S 0 no 5.0979 1.2962 16 bmse001184 BMET001184 C31 C R 0 no 5.121 -0.7036 17 bmse001184 BMET001184 C25 C R 0 no 5.1326 -1.7036 18 bmse001184 BMET001184 C21 C R 0 no 5.0864 2.2962 19 bmse001184 BMET001184 C27 C S 0 no 4.2724 -2.2135 20 bmse001184 BMET001184 C32 C S 0 no 6.8298 1.3163 21 bmse001184 BMET001184 C22 C S 0 no 3.4007 -1.7236 22 bmse001184 BMET001184 C11 C R 0 no 5.9465 2.8062 23 bmse001184 BMET001184 C12 C R 0 no 3.3891 -0.7236 24 bmse001184 BMET001184 C2 C N 0 no 5.935 3.8061 25 bmse001184 BMET001184 C3 C N 0 no 2.5174 -0.2337 26 bmse001184 BMET001184 C14 C N 0 yes 8.5618 1.3363 27 bmse001184 BMET001184 C17 C N 0 yes 9.4718 0.8295 28 bmse001184 BMET001184 C4 C N 0 no 3.4238 -3.7234 29 bmse001184 BMET001184 C26 C N 0 yes 9.4718 -0.1705 30 bmse001184 BMET001184 C13 C N 0 yes 10.3378 1.3295 31 bmse001184 BMET001184 C19 C N 0 yes 10.3378 -0.6705 32 bmse001184 BMET001184 C7 C N 0 yes 8.5538 2.3779 33 bmse001184 BMET001184 C20 C N 0 yes 11.2038 -0.1705 34 bmse001184 BMET001184 C18 C N 0 yes 10.3539 -1.712 35 bmse001184 BMET001184 C23 C N 0 yes 11.2038 0.8295 36 bmse001184 BMET001184 C6 C N 0 yes 10.3539 2.371 37 bmse001184 BMET001184 C16 C N 0 yes 9.4558 -2.2398 38 bmse001184 BMET001184 C5 C N 0 yes 9.4558 2.8987 39 bmse001184 BMET001184 C15 C N 0 yes 11.231 -2.1748 40 bmse001184 BMET001184 C30 C N 0 yes 12.0633 -0.6653 41 bmse001184 BMET001184 C29 C N 0 yes 8.5538 -1.719 42 bmse001184 BMET001184 C10 C N 0 yes 9.4819 -3.2813 43 bmse001184 BMET001184 C9 C N 0 yes 11.2811 -3.2154 44 bmse001184 BMET001184 C8 C N 0 yes 10.4007 -3.7724 45 bmse001184 BMET001184 C1 C N 0 no 8.6307 -3.8061 46 bmse001184 BMET001184 H77 H N 0 no 5.4364 0.4901 47 bmse001184 BMET001184 H78 H N 0 no 5.1051 0.6763 48 bmse001184 BMET001184 H74 H N 0 no 5.6615 -1.0074 49 bmse001184 BMET001184 H75 H N 0 no 5.1398 -2.3235 50 bmse001184 BMET001184 H76 H N 0 no 4.553 1.98 51 bmse001184 BMET001184 H71 H N 0 no 3.7391 -2.5297 52 bmse001184 BMET001184 H68 H N 0 no 6.837 0.6963 53 bmse001184 BMET001184 H72 H N 0 no 3.4078 -2.3435 54 bmse001184 BMET001184 H69 H N 0 no 6.4798 3.1224 55 bmse001184 BMET001184 H66 H N 0 no 3.3819 -0.1037 56 bmse001184 BMET001184 H70 H N 0 no 6.5549 3.8133 57 bmse001184 BMET001184 H73 H N 0 no 5.9278 4.426 58 bmse001184 BMET001184 H67 H N 0 no 5.315 3.7989 59 bmse001184 BMET001184 H64 H N 0 no 2.8211 0.3068 60 bmse001184 BMET001184 H65 H N 0 no 1.9769 0.0701 61 bmse001184 BMET001184 H52 H N 0 no 2.2136 -0.7742 62 bmse001184 BMET001184 H51 H N 0 no 3.6972 1.09 63 bmse001184 BMET001184 H50 H N 0 no 6.0115 -2.8135 64 bmse001184 BMET001184 H54 H N 0 no 4.2074 3.4061 65 bmse001184 BMET001184 H53 H N 0 no 2.0 -1.9298 66 bmse001184 BMET001184 H55 H N 0 no 3.1076 -3.1901 67 bmse001184 BMET001184 H57 H N 0 no 2.8905 -4.0396 68 bmse001184 BMET001184 H56 H N 0 no 3.74 -4.2568 69 bmse001184 BMET001184 H58 H N 0 no 8.0156 2.6858 70 bmse001184 BMET001184 H61 H N 0 no 10.8944 2.6747 71 bmse001184 BMET001184 H60 H N 0 no 9.4582 3.5187 72 bmse001184 BMET001184 H59 H N 0 no 11.8313 -3.5013 73 bmse001184 BMET001184 H63 H N 0 no 10.4234 -4.392 74 bmse001184 BMET001184 H62 H N 0 no 12.0699 1.9495 75 bmse001184 BMET001184 H48 H N 0 no 8.3053 -3.2783 76 bmse001184 BMET001184 H49 H N 0 no 8.1029 -4.1315 77 bmse001184 BMET001184 H47 H N 0 no 8.9561 -4.3338 78 bmse001184 BMET001184 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C28 O46 no N 1 bmse001184 BMET001184 2 covalent SING C31 O46 no N 2 bmse001184 BMET001184 3 covalent SING O41 C31 no N 3 bmse001184 BMET001184 4 covalent SING O41 C12 no N 4 bmse001184 BMET001184 5 covalent SING O42 C32 no N 5 bmse001184 BMET001184 6 covalent SING O42 C11 no N 6 bmse001184 BMET001184 7 covalent SING C32 O44 no N 7 bmse001184 BMET001184 8 covalent SING O44 C14 no N 8 bmse001184 BMET001184 9 covalent SING C27 O40 no N 9 bmse001184 BMET001184 10 covalent SING O40 C4 no N 10 bmse001184 BMET001184 11 covalent SING C24 O36 no N 11 bmse001184 BMET001184 12 covalent SING O36 H51 no N 12 bmse001184 BMET001184 13 covalent SING C25 O37 no N 13 bmse001184 BMET001184 14 covalent SING O37 H50 no N 14 bmse001184 BMET001184 15 covalent SING C21 O33 no N 15 bmse001184 BMET001184 16 covalent SING O33 H54 no N 16 bmse001184 BMET001184 17 covalent SING C22 O34 no N 17 bmse001184 BMET001184 18 covalent SING O34 H53 no N 18 bmse001184 BMET001184 19 covalent AROM O45 C26 yes N 19 bmse001184 BMET001184 20 ester AROM O45 C29 yes N 20 bmse001184 BMET001184 21 covalent AROM O43 C15 yes N 21 bmse001184 BMET001184 22 ester AROM O43 C30 yes N 22 bmse001184 BMET001184 23 covalent SING O35 C23 no N 23 bmse001184 BMET001184 24 covalent SING O35 H62 no N 24 bmse001184 BMET001184 25 carbonyl DOUB O39 C30 no N 25 bmse001184 BMET001184 26 carbonyl DOUB O38 C29 no N 26 bmse001184 BMET001184 27 covalent SING C28 C24 no N 27 bmse001184 BMET001184 28 covalent SING C28 C32 no N 28 bmse001184 BMET001184 29 covalent SING C28 H77 no N 29 bmse001184 BMET001184 30 covalent SING C24 C21 no N 30 bmse001184 BMET001184 31 covalent SING C24 H78 no N 31 bmse001184 BMET001184 32 covalent SING C31 C25 no N 32 bmse001184 BMET001184 33 covalent SING C31 H74 no N 33 bmse001184 BMET001184 34 covalent SING C25 C27 no N 34 bmse001184 BMET001184 35 covalent SING C25 H75 no N 35 bmse001184 BMET001184 36 covalent SING C21 C11 no N 36 bmse001184 BMET001184 37 covalent SING C21 H76 no N 37 bmse001184 BMET001184 38 covalent SING C27 C22 no N 38 bmse001184 BMET001184 39 covalent SING C27 H71 no N 39 bmse001184 BMET001184 40 covalent SING C32 H68 no N 40 bmse001184 BMET001184 41 covalent SING C22 C12 no N 41 bmse001184 BMET001184 42 covalent SING C22 H72 no N 42 bmse001184 BMET001184 43 covalent SING C11 C2 no N 43 bmse001184 BMET001184 44 covalent SING C11 H69 no N 44 bmse001184 BMET001184 45 covalent SING C12 C3 no N 45 bmse001184 BMET001184 46 covalent SING C12 H66 no N 46 bmse001184 BMET001184 47 covalent SING C2 H70 no N 47 bmse001184 BMET001184 48 covalent SING C2 H73 no N 48 bmse001184 BMET001184 49 covalent SING C2 H67 no N 49 bmse001184 BMET001184 50 covalent SING C3 H64 no N 50 bmse001184 BMET001184 51 covalent SING C3 H65 no N 51 bmse001184 BMET001184 52 covalent SING C3 H52 no N 52 bmse001184 BMET001184 53 covalent AROM C14 C17 yes N 53 bmse001184 BMET001184 54 covalent AROM C14 C7 yes N 54 bmse001184 BMET001184 55 covalent AROM C17 C26 yes N 55 bmse001184 BMET001184 56 covalent AROM C17 C13 yes N 56 bmse001184 BMET001184 57 covalent SING C4 H55 no N 57 bmse001184 BMET001184 58 covalent SING C4 H57 no N 58 bmse001184 BMET001184 59 covalent SING C4 H56 no N 59 bmse001184 BMET001184 60 covalent AROM C26 C19 yes N 60 bmse001184 BMET001184 61 covalent AROM C13 C23 yes N 61 bmse001184 BMET001184 62 covalent AROM C13 C6 yes N 62 bmse001184 BMET001184 63 covalent AROM C19 C20 yes N 63 bmse001184 BMET001184 64 covalent AROM C19 C18 yes N 64 bmse001184 BMET001184 65 covalent AROM C7 C5 yes N 65 bmse001184 BMET001184 66 covalent SING C7 H58 no N 66 bmse001184 BMET001184 67 covalent AROM C20 C23 yes N 67 bmse001184 BMET001184 68 covalent AROM C20 C30 yes N 68 bmse001184 BMET001184 69 covalent AROM C18 C16 yes N 69 bmse001184 BMET001184 70 covalent AROM C18 C15 yes N 70 bmse001184 BMET001184 71 covalent AROM C6 C5 yes N 71 bmse001184 BMET001184 72 covalent SING C6 H61 no N 72 bmse001184 BMET001184 73 covalent AROM C16 C29 yes N 73 bmse001184 BMET001184 74 covalent AROM C16 C10 yes N 74 bmse001184 BMET001184 75 covalent SING C5 H60 no N 75 bmse001184 BMET001184 76 covalent AROM C15 C9 yes N 76 bmse001184 BMET001184 77 covalent AROM C10 C8 yes N 77 bmse001184 BMET001184 78 covalent SING C10 C1 no N 78 bmse001184 BMET001184 79 covalent AROM C9 C8 yes N 79 bmse001184 BMET001184 80 covalent SING C9 H59 no N 80 bmse001184 BMET001184 81 covalent SING C8 H63 no N 81 bmse001184 BMET001184 82 covalent SING C1 H48 no N 82 bmse001184 BMET001184 83 covalent SING C1 H49 no N 83 bmse001184 BMET001184 84 covalent SING C1 H47 no N 84 bmse001184 BMET001184 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_ID _Chem_comp_db_link.Comp_ID yes MMCD cq_05857 . bmse001184 BMET001184 yes PubChem 5281394 cid bmse001184 BMET001184 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_pubchem bmse001184 BMET001184 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001184 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _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.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Chartreusin from Streptomyces chartreusis' 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 'Chartreusin from Streptomyces chartreusis' 'C8448 Sigma' bmse001184 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001184 1 3 TMS . . . . . reference 0.05 % . . . bmse001184 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 bmse001184 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pressure 1 . atm bmse001184 1 temperature 298 0.1 K bmse001184 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001184 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/overview.html bmse001184 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001184 1 'data analysis' bmse001184 1 'peak picking' bmse001184 1 processing bmse001184 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001184 _Software.ID 2 _Software.Name NMRbot _Software.Version 20140226 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001184 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001184 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001184 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_kerry _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode kerry _NMR_spectrometer.Entry_ID bmse001184 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with SampleJet automated sample changer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _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 bmse001184 _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 $kerry bmse001184 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001184 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001184 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001184 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001184 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001184 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001184 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001184 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001184 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001184 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 1D_1H text/directory nmr/set01 'NMR experiment directory' bmse001184 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001184 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001184 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001184 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001184 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001184 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001184 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001184 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001184 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001184 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001184 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001184 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001184 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001184 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001184 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001184 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001184 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001184 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001184 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001184 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001184 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001184 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001184 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001184 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set01 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set01 _Chem_shift_reference.Entry_ID bmse001184 _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 C 13 TMS 'methyl carbons' ppm 0.0 internal direct 1.0 bmse001184 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001184 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_chem_shift_set01 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set01 _Assigned_chem_shift_list.Entry_ID bmse001184 _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_ref_set01 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 bmse001184 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001184 1 3 '1D 13C' 1 $sample_1 bmse001184 1 4 '1D DEPT90' 1 $sample_1 bmse001184 1 5 '1D DEPT135' 1 $sample_1 bmse001184 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001184 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001184 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001184 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001184 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_topspin bmse001184 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 15 1 1 1 BMET001184 C28 C 13 68.0613 4 bmse001184 1 2 16 1 1 1 BMET001184 C24 C 13 70.7542 4 bmse001184 1 3 17 1 1 1 BMET001184 C31 C 13 3.9105 4 bmse001184 1 4 18 1 1 1 BMET001184 C25 C 13 67.0053 4 bmse001184 1 5 19 1 1 1 BMET001184 C21 C 13 73.1831 4 bmse001184 1 6 20 1 1 1 BMET001184 C27 C 13 67.5333 4 bmse001184 1 7 21 1 1 1 BMET001184 C32 C 13 82.4762 4 bmse001184 1 8 22 1 1 1 BMET001184 C22 C 13 79.9945 4 bmse001184 1 9 23 1 1 1 BMET001184 C11 C 13 98.6366 4 bmse001184 1 10 24 1 1 1 BMET001184 C12 C 13 101.624 4 bmse001184 1 11 25 1 1 1 BMET001184 C2 C 13 16.4423 4 bmse001184 1 12 26 1 1 1 BMET001184 C3 C 13 16.4571 4 bmse001184 1 13 27 1 1 1 BMET001184 C14 C 13 152.9938 1 bmse001184 1 14 28 1 1 1 BMET001184 C17 C 13 118.9087 1 bmse001184 1 15 29 1 1 1 BMET001184 C4 C 13 56.9831 1 bmse001184 1 16 30 1 1 1 BMET001184 C26 C 13 138.5234 1 bmse001184 1 17 31 1 1 1 BMET001184 C13 C 13 126.8304 1 bmse001184 1 18 32 1 1 1 BMET001184 C19 C 13 108.9916 1 bmse001184 1 19 33 1 1 1 BMET001184 C7 C 13 115.1499 1 bmse001184 1 20 34 1 1 1 BMET001184 C20 C 13 96.6233 1 bmse001184 1 21 35 1 1 1 BMET001184 C18 C 13 119.8192 1 bmse001184 1 22 36 1 1 1 BMET001184 C23 C 13 157.2593 1 bmse001184 1 23 37 1 1 1 BMET001184 C6 C 13 118.235 1 bmse001184 1 24 38 1 1 1 BMET001184 C16 C 13 117.7618 1 bmse001184 1 25 39 1 1 1 BMET001184 C5 C 13 127.8082 1 bmse001184 1 26 40 1 1 1 BMET001184 C15 C 13 146.4829 1 bmse001184 1 27 41 1 1 1 BMET001184 C30 C 13 164.7392 1 bmse001184 1 28 42 1 1 1 BMET001184 C29 C 13 159.1013 1 bmse001184 1 29 43 1 1 1 BMET001184 C10 C 13 140.2069 1 bmse001184 1 30 44 1 1 1 BMET001184 C9 C 13 120.7758 1 bmse001184 1 31 45 1 1 1 BMET001184 C8 C 13 132.935 1 bmse001184 1 32 46 1 1 1 BMET001184 C1 C 13 22.299 1 bmse001184 1 33 47 1 1 1 BMET001184 H77 H 1 3.7869 4 bmse001184 1 34 48 1 1 1 BMET001184 H78 H 1 3.9105 4 bmse001184 1 35 49 1 1 1 BMET001184 H74 H 1 3.3096 4 bmse001184 1 36 50 1 1 1 BMET001184 H75 H 1 3.8658 4 bmse001184 1 37 51 1 1 1 BMET001184 H76 H 1 3.9208 4 bmse001184 1 38 52 1 1 1 BMET001184 H71 H 1 3.9105 4 bmse001184 1 39 53 1 1 1 BMET001184 H68 H 1 4.2675 4 bmse001184 1 40 54 1 1 1 BMET001184 H72 H 1 4.1954 4 bmse001184 1 41 55 1 1 1 BMET001184 H69 H 1 5.335 4 bmse001184 1 42 56 1 1 1 BMET001184 H66 H 1 5.7136 4 bmse001184 1 43 57 1 1 1 BMET001184 H70 H 1 1.4146 4 bmse001184 1 44 58 1 1 1 BMET001184 H73 H 1 1.4146 4 bmse001184 1 45 59 1 1 1 BMET001184 H67 H 1 1.4146 4 bmse001184 1 46 60 1 1 1 BMET001184 H64 H 1 1.4615 4 bmse001184 1 47 61 1 1 1 BMET001184 H65 H 1 1.4615 4 bmse001184 1 48 62 1 1 1 BMET001184 H52 H 1 1.4615 4 bmse001184 1 49 67 1 1 1 BMET001184 H55 H 1 3.368 1 bmse001184 1 50 68 1 1 1 BMET001184 H57 H 1 3.368 1 bmse001184 1 51 69 1 1 1 BMET001184 H56 H 1 3.368 1 bmse001184 1 52 70 1 1 1 BMET001184 H58 H 1 7.4086 1 bmse001184 1 53 71 1 1 1 BMET001184 H61 H 1 8.2039 1 bmse001184 1 54 72 1 1 1 BMET001184 H60 H 1 7.6116 1 bmse001184 1 55 73 1 1 1 BMET001184 H59 H 1 7.5129 1 bmse001184 1 56 74 1 1 1 BMET001184 H63 H 1 7.4537 1 bmse001184 1 57 76 1 1 1 BMET001184 H48 H 1 2.8207 1 bmse001184 1 58 77 1 1 1 BMET001184 H49 H 1 2.8207 1 bmse001184 1 59 78 1 1 1 BMET001184 H47 H 1 2.8207 1 bmse001184 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 1 bmse001184 1 1 2 bmse001184 1 1 5 bmse001184 1 1 7 bmse001184 1 1 9 bmse001184 1 2 3 bmse001184 1 2 4 bmse001184 1 2 6 bmse001184 1 2 8 bmse001184 1 2 10 bmse001184 1 3 11 bmse001184 1 3 12 bmse001184 1 4 33 bmse001184 1 4 34 bmse001184 1 4 37 bmse001184 1 4 39 bmse001184 1 4 41 bmse001184 1 5 35 bmse001184 1 5 36 bmse001184 1 5 38 bmse001184 1 5 40 bmse001184 1 5 42 bmse001184 1 6 43 bmse001184 1 6 44 bmse001184 1 6 45 bmse001184 1 6 46 bmse001184 1 6 47 bmse001184 1 6 48 bmse001184 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01 _Spectral_peak_list.Entry_ID bmse001184 _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 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 16.03 ppm bmse001184 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_topspin bmse001184 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001184 1 2 bmse001184 1 3 bmse001184 1 4 bmse001184 1 5 bmse001184 1 6 bmse001184 1 7 bmse001184 1 8 bmse001184 1 9 bmse001184 1 10 bmse001184 1 11 bmse001184 1 12 bmse001184 1 13 bmse001184 1 14 bmse001184 1 15 bmse001184 1 16 bmse001184 1 17 bmse001184 1 18 bmse001184 1 19 bmse001184 1 20 bmse001184 1 21 bmse001184 1 22 bmse001184 1 23 bmse001184 1 24 bmse001184 1 25 bmse001184 1 26 bmse001184 1 27 bmse001184 1 28 bmse001184 1 29 bmse001184 1 30 bmse001184 1 31 bmse001184 1 32 bmse001184 1 33 bmse001184 1 34 bmse001184 1 35 bmse001184 1 36 bmse001184 1 37 bmse001184 1 38 bmse001184 1 39 bmse001184 1 40 bmse001184 1 41 bmse001184 1 42 bmse001184 1 43 bmse001184 1 44 bmse001184 1 45 bmse001184 1 46 bmse001184 1 47 bmse001184 1 48 bmse001184 1 49 bmse001184 1 50 bmse001184 1 51 bmse001184 1 52 bmse001184 1 53 bmse001184 1 54 bmse001184 1 55 bmse001184 1 56 bmse001184 1 57 bmse001184 1 58 bmse001184 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 0.40 'relative height' bmse001184 1 2 1.68 'relative height' bmse001184 1 3 1.84 'relative height' bmse001184 1 4 1.24 'relative height' bmse001184 1 5 2.32 'relative height' bmse001184 1 6 1.43 'relative height' bmse001184 1 7 1.73 'relative height' bmse001184 1 8 2.85 'relative height' bmse001184 1 9 0.21 'relative height' bmse001184 1 10 2.24 'relative height' bmse001184 1 11 1.48 'relative height' bmse001184 1 12 1.94 'relative height' bmse001184 1 13 1.73 'relative height' bmse001184 1 14 1.90 'relative height' bmse001184 1 15 1.89 'relative height' bmse001184 1 16 2.15 'relative height' bmse001184 1 17 2.23 'relative height' bmse001184 1 18 0.94 'relative height' bmse001184 1 19 0.94 'relative height' bmse001184 1 20 1.00 'relative height' bmse001184 1 21 1.26 'relative height' bmse001184 1 22 1.27 'relative height' bmse001184 1 23 1.08 'relative height' bmse001184 1 24 0.44 'relative height' bmse001184 1 25 1.08 'relative height' bmse001184 1 26 1.10 'relative height' bmse001184 1 27 0.45 'relative height' bmse001184 1 28 2.76 'relative height' bmse001184 1 29 2.08 'relative height' bmse001184 1 30 1.86 'relative height' bmse001184 1 31 1.75 'relative height' bmse001184 1 32 1.28 'relative height' bmse001184 1 33 1.26 'relative height' bmse001184 1 34 0.98 'relative height' bmse001184 1 35 0.92 'relative height' bmse001184 1 36 0.81 'relative height' bmse001184 1 37 0.71 'relative height' bmse001184 1 38 0.91 'relative height' bmse001184 1 39 0.88 'relative height' bmse001184 1 40 15.00 'relative height' bmse001184 1 41 1.33 'relative height' bmse001184 1 42 1.28 'relative height' bmse001184 1 43 1.23 'relative height' bmse001184 1 44 1.17 'relative height' bmse001184 1 45 0.48 'relative height' bmse001184 1 46 0.26 'relative height' bmse001184 1 47 11.04 'relative height' bmse001184 1 48 1.39 'relative height' bmse001184 1 49 1.13 'relative height' bmse001184 1 50 1.13 'relative height' bmse001184 1 51 4.15 'relative height' bmse001184 1 52 0.21 'relative height' bmse001184 1 53 0.20 'relative height' bmse001184 1 54 5.85 'relative height' bmse001184 1 55 5.93 'relative height' bmse001184 1 56 6.09 'relative height' bmse001184 1 57 6.04 'relative height' bmse001184 1 58 0.33 'relative height' bmse001184 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 11.6290 bmse001184 1 2 1 8.2175 bmse001184 1 3 1 8.2009 bmse001184 1 4 1 7.6266 bmse001184 1 5 1 7.6105 bmse001184 1 6 1 7.5941 bmse001184 1 7 1 7.5243 bmse001184 1 8 1 7.5076 bmse001184 1 9 1 7.4718 bmse001184 1 10 1 7.4572 bmse001184 1 11 1 7.4404 bmse001184 1 12 1 7.4152 bmse001184 1 13 1 7.3995 bmse001184 1 14 1 5.7228 bmse001184 1 15 1 5.7141 bmse001184 1 16 1 5.3438 bmse001184 1 17 1 5.3289 bmse001184 1 18 1 4.4461 bmse001184 1 19 1 4.4419 bmse001184 1 20 1 4.2919 bmse001184 1 21 1 4.2767 bmse001184 1 22 1 4.2739 bmse001184 1 23 1 4.2588 bmse001184 1 24 1 4.2214 bmse001184 1 25 1 4.2084 bmse001184 1 26 1 4.1953 bmse001184 1 27 1 4.1823 bmse001184 1 28 1 3.9230 bmse001184 1 29 1 3.9157 bmse001184 1 30 1 3.9086 bmse001184 1 31 1 3.8952 bmse001184 1 32 1 3.8831 bmse001184 1 33 1 3.8807 bmse001184 1 34 1 3.8750 bmse001184 1 35 1 3.8715 bmse001184 1 36 1 3.8642 bmse001184 1 37 1 3.8555 bmse001184 1 38 1 3.7955 bmse001184 1 39 1 3.7773 bmse001184 1 40 1 3.3639 bmse001184 1 41 1 3.3225 bmse001184 1 42 1 3.3162 bmse001184 1 43 1 3.3028 bmse001184 1 44 1 3.2966 bmse001184 1 45 1 2.9690 bmse001184 1 46 1 2.9490 bmse001184 1 47 1 2.8208 bmse001184 1 48 1 2.2713 bmse001184 1 49 1 2.2259 bmse001184 1 50 1 2.2100 bmse001184 1 51 1 1.6447 bmse001184 1 52 1 1.5372 bmse001184 1 53 1 1.5245 bmse001184 1 54 1 1.4627 bmse001184 1 55 1 1.4497 bmse001184 1 56 1 1.4113 bmse001184 1 57 1 1.3982 bmse001184 1 58 1 1.2524 bmse001184 1 stop_ save_ save_spectral_peaks_1D_13C_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01 _Spectral_peak_list.Entry_ID bmse001184 _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 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 248.61 ppm bmse001184 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_topspin bmse001184 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001184 3 2 bmse001184 3 3 bmse001184 3 4 bmse001184 3 5 bmse001184 3 6 bmse001184 3 7 bmse001184 3 8 bmse001184 3 9 bmse001184 3 10 bmse001184 3 11 bmse001184 3 12 bmse001184 3 13 bmse001184 3 14 bmse001184 3 15 bmse001184 3 16 bmse001184 3 17 bmse001184 3 18 bmse001184 3 19 bmse001184 3 20 bmse001184 3 21 bmse001184 3 22 bmse001184 3 23 bmse001184 3 24 bmse001184 3 25 bmse001184 3 26 bmse001184 3 27 bmse001184 3 28 bmse001184 3 29 bmse001184 3 30 bmse001184 3 31 bmse001184 3 32 bmse001184 3 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 0.29 'relative height' bmse001184 3 2 0.26 'relative height' bmse001184 3 3 0.15 'relative height' bmse001184 3 4 0.16 'relative height' bmse001184 3 5 0.21 'relative height' bmse001184 3 6 0.16 'relative height' bmse001184 3 7 0.23 'relative height' bmse001184 3 8 0.30 'relative height' bmse001184 3 9 0.32 'relative height' bmse001184 3 10 0.28 'relative height' bmse001184 3 11 0.32 'relative height' bmse001184 3 12 0.22 'relative height' bmse001184 3 13 0.20 'relative height' bmse001184 3 14 0.22 'relative height' bmse001184 3 15 0.13 'relative height' bmse001184 3 16 0.06 'relative height' bmse001184 3 17 0.14 'relative height' bmse001184 3 18 0.40 'relative height' bmse001184 3 19 0.27 'relative height' bmse001184 3 20 0.27 'relative height' bmse001184 3 21 0.36 'relative height' bmse001184 3 22 0.40 'relative height' bmse001184 3 23 0.30 'relative height' bmse001184 3 24 0.42 'relative height' bmse001184 3 25 0.41 'relative height' bmse001184 3 26 0.41 'relative height' bmse001184 3 27 0.30 'relative height' bmse001184 3 28 0.32 'relative height' bmse001184 3 29 0.45 'relative height' bmse001184 3 30 0.43 'relative height' bmse001184 3 31 0.40 'relative height' bmse001184 3 32 0.42 'relative height' bmse001184 3 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 1 164.7392 bmse001184 3 2 1 159.1013 bmse001184 3 3 1 157.2593 bmse001184 3 4 1 152.9938 bmse001184 3 5 1 146.4829 bmse001184 3 6 1 140.2069 bmse001184 3 7 1 138.5234 bmse001184 3 8 1 132.9455 bmse001184 3 9 1 127.8167 bmse001184 3 10 1 126.8304 bmse001184 3 11 1 120.9043 bmse001184 3 12 1 119.8192 bmse001184 3 13 1 118.9087 bmse001184 3 14 1 118.3591 bmse001184 3 15 1 117.7618 bmse001184 3 16 1 115.1001 bmse001184 3 17 1 108.9916 bmse001184 3 18 1 101.5631 bmse001184 3 19 1 98.7061 bmse001184 3 20 1 96.6233 bmse001184 3 21 1 82.5095 bmse001184 3 22 1 80.0738 bmse001184 3 23 1 73.1105 bmse001184 3 24 1 70.8550 bmse001184 3 25 1 70.7942 bmse001184 3 26 1 67.9719 bmse001184 3 27 1 67.4762 bmse001184 3 28 1 67.0853 bmse001184 3 29 1 56.9769 bmse001184 3 30 1 22.3002 bmse001184 3 31 1 16.4565 bmse001184 3 32 1 16.4370 bmse001184 3 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 41 164.7392 1 27 1 1 1 BMET001184 C30 bmse001184 3 10 1 31 126.8304 1 17 1 1 1 BMET001184 C13 bmse001184 3 11 1 44 120.9043 1 30 1 1 1 BMET001184 C9 bmse001184 3 12 1 35 119.8192 1 21 1 1 1 BMET001184 C18 bmse001184 3 13 1 28 118.9087 1 14 1 1 1 BMET001184 C17 bmse001184 3 14 1 37 118.3591 1 23 1 1 1 BMET001184 C6 bmse001184 3 15 1 38 117.7618 1 24 1 1 1 BMET001184 C16 bmse001184 3 16 1 33 115.1001 1 19 1 1 1 BMET001184 C7 bmse001184 3 17 1 32 108.9916 1 18 1 1 1 BMET001184 C19 bmse001184 3 2 1 42 159.1013 1 28 1 1 1 BMET001184 C29 bmse001184 3 29 1 29 56.9769 1 15 1 1 1 BMET001184 C4 bmse001184 3 3 1 36 157.2593 1 22 1 1 1 BMET001184 C23 bmse001184 3 30 1 46 22.3002 1 32 1 1 1 BMET001184 C1 bmse001184 3 4 1 27 152.9938 1 13 1 1 1 BMET001184 C14 bmse001184 3 5 1 40 146.4829 1 26 1 1 1 BMET001184 C15 bmse001184 3 6 1 43 140.2069 1 29 1 1 1 BMET001184 C10 bmse001184 3 7 1 30 138.5234 1 16 1 1 1 BMET001184 C26 bmse001184 3 8 1 45 132.9455 1 31 1 1 1 BMET001184 C8 bmse001184 3 9 1 39 127.8167 1 25 1 1 1 BMET001184 C5 bmse001184 3 stop_ save_ save_spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Entry_ID bmse001184 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001184 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_topspin bmse001184 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001184 4 2 bmse001184 4 3 bmse001184 4 4 bmse001184 4 5 bmse001184 4 6 bmse001184 4 7 bmse001184 4 8 bmse001184 4 9 bmse001184 4 10 bmse001184 4 11 bmse001184 4 12 bmse001184 4 13 bmse001184 4 14 bmse001184 4 15 bmse001184 4 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 9.48 'relative height' bmse001184 4 2 10.73 'relative height' bmse001184 4 3 8.15 'relative height' bmse001184 4 4 7.71 'relative height' bmse001184 4 5 1.78 'relative height' bmse001184 4 6 10.85 'relative height' bmse001184 4 7 11.78 'relative height' bmse001184 4 8 9.14 'relative height' bmse001184 4 9 12.96 'relative height' bmse001184 4 10 13.98 'relative height' bmse001184 4 11 11.69 'relative height' bmse001184 4 12 13.62 'relative height' bmse001184 4 13 15.00 'relative height' bmse001184 4 14 13.82 'relative height' bmse001184 4 15 11.84 'relative height' bmse001184 4 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 1 132.9286 bmse001184 4 2 1 127.7988 bmse001184 4 3 1 120.8875 bmse001184 4 4 1 118.3406 bmse001184 4 5 1 115.0828 bmse001184 4 6 1 101.5453 bmse001184 4 7 1 98.6897 bmse001184 4 8 1 82.4915 bmse001184 4 9 1 80.0535 bmse001184 4 10 1 73.0940 bmse001184 4 11 1 70.8383 bmse001184 4 12 1 70.7746 bmse001184 4 13 1 67.9558 bmse001184 4 14 1 67.4574 bmse001184 4 15 1 67.0678 bmse001184 4 stop_ save_ save_spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Entry_ID bmse001184 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001184 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_topspin bmse001184 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001184 5 2 bmse001184 5 3 bmse001184 5 4 bmse001184 5 5 bmse001184 5 6 bmse001184 5 7 bmse001184 5 8 bmse001184 5 9 bmse001184 5 10 bmse001184 5 11 bmse001184 5 12 bmse001184 5 13 bmse001184 5 14 bmse001184 5 15 bmse001184 5 16 bmse001184 5 17 bmse001184 5 18 bmse001184 5 19 bmse001184 5 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 5.98 'relative height' bmse001184 5 2 7.43 'relative height' bmse001184 5 3 5.40 'relative height' bmse001184 5 4 5.15 'relative height' bmse001184 5 5 1.13 'relative height' bmse001184 5 6 7.35 'relative height' bmse001184 5 7 7.87 'relative height' bmse001184 5 8 6.27 'relative height' bmse001184 5 9 8.93 'relative height' bmse001184 5 10 9.66 'relative height' bmse001184 5 11 8.21 'relative height' bmse001184 5 12 9.14 'relative height' bmse001184 5 13 10.53 'relative height' bmse001184 5 14 9.46 'relative height' bmse001184 5 15 7.76 'relative height' bmse001184 5 16 12.98 'relative height' bmse001184 5 17 8.50 'relative height' bmse001184 5 18 15.00 'relative height' bmse001184 5 19 11.52 'relative height' bmse001184 5 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 1 132.9470 bmse001184 5 2 1 127.8176 bmse001184 5 3 1 120.9056 bmse001184 5 4 1 118.3594 bmse001184 5 5 1 115.1050 bmse001184 5 6 1 101.5643 bmse001184 5 7 1 98.7085 bmse001184 5 8 1 82.5119 bmse001184 5 9 1 80.0724 bmse001184 5 10 1 73.1131 bmse001184 5 11 1 70.8575 bmse001184 5 12 1 70.7938 bmse001184 5 13 1 67.9749 bmse001184 5 14 1 67.4764 bmse001184 5 15 1 67.0871 bmse001184 5 16 1 56.9831 bmse001184 5 17 1 22.2990 bmse001184 5 18 1 16.4571 bmse001184 5 19 1 16.4423 bmse001184 5 stop_ save_ save_spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Entry_ID bmse001184 _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 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 165.64 ppm bmse001184 6 2 H 1 'Full H' 12.99 ppm bmse001184 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_topspin bmse001184 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001184 6 2 bmse001184 6 3 bmse001184 6 4 bmse001184 6 5 bmse001184 6 6 bmse001184 6 7 bmse001184 6 8 bmse001184 6 9 bmse001184 6 10 bmse001184 6 11 bmse001184 6 12 bmse001184 6 13 bmse001184 6 14 bmse001184 6 15 bmse001184 6 16 bmse001184 6 17 bmse001184 6 18 bmse001184 6 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 34390.44 'absolute height' bmse001184 6 2 36750.35 'absolute height' bmse001184 6 3 22506.94 'absolute height' bmse001184 6 4 41802.76 'absolute height' bmse001184 6 5 39056.29 'absolute height' bmse001184 6 6 44367.23 'absolute height' bmse001184 6 7 51475.84 'absolute height' bmse001184 6 8 44269.05 'absolute height' bmse001184 6 9 41022.02 'absolute height' bmse001184 6 10 42808.53 'absolute height' bmse001184 6 11 85947.76 'absolute height' bmse001184 6 12 38326.61 'absolute height' bmse001184 6 13 51155.65 'absolute height' bmse001184 6 14 47984.14 'absolute height' bmse001184 6 15 96755.76 'absolute height' bmse001184 6 16 112930.45 'absolute height' bmse001184 6 17 116519.19 'absolute height' bmse001184 6 18 88993.31 'absolute height' bmse001184 6 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 1 132.9350 bmse001184 6 1 2 7.4537 bmse001184 6 2 1 127.8082 bmse001184 6 2 2 7.6116 bmse001184 6 3 1 120.7758 bmse001184 6 3 2 7.5129 bmse001184 6 4 1 118.2350 bmse001184 6 4 2 8.2039 bmse001184 6 5 1 115.1499 bmse001184 6 5 2 7.4086 bmse001184 6 6 1 101.6240 bmse001184 6 6 2 5.7136 bmse001184 6 7 1 98.6366 bmse001184 6 7 2 5.3350 bmse001184 6 8 1 82.4762 bmse001184 6 8 2 4.2675 bmse001184 6 9 1 79.9945 bmse001184 6 9 2 3.3096 bmse001184 6 10 1 73.1831 bmse001184 6 10 2 3.7869 bmse001184 6 11 1 70.7542 bmse001184 6 11 2 3.9105 bmse001184 6 12 1 67.5333 bmse001184 6 12 2 3.8658 bmse001184 6 13 1 68.0613 bmse001184 6 13 2 3.9208 bmse001184 6 14 1 67.0053 bmse001184 6 14 2 4.1954 bmse001184 6 15 1 57.0258 bmse001184 6 15 2 3.3680 bmse001184 6 16 1 22.3457 bmse001184 6 16 2 2.8207 bmse001184 6 17 1 16.3896 bmse001184 6 17 2 1.4615 bmse001184 6 18 1 16.4319 bmse001184 6 18 2 1.4146 bmse001184 6 stop_ save_