data_bmse001113 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001113 _Entry.Title ; 8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2016-02-16 _Entry.Accession_date 2016-02-17 _Entry.Last_release_date 2016-02-17 _Entry.Original_release_date 2016-02-17 _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/BMSE001113 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. . . bmse001113 2 Lawrence Clos L. J. II bmse001113 3 Christopher Stancic C. . . bmse001113 4 Mark Anderson M. E. . bmse001113 5 John Markley J. L. . bmse001113 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 bmse001113 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001113 spectral_peak_list 5 bmse001113 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 30 bmse001113 '1H chemical shifts' 48 bmse001113 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 . . 2016-02-17 . original BMRB . bmse001113 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001113 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001113 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001113 _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. bmse001113 1 2 Tanya Barrett T. . bmse001113 1 3 Dennis Benson D. A. bmse001113 1 4 Stephen Bryant S. H. bmse001113 1 5 Kathi Canese K. . bmse001113 1 6 Vyacheslav Chetvenin V. . bmse001113 1 7 Deanna Church D. M. bmse001113 1 8 Michael DiCuccio M. . bmse001113 1 9 Ron Edgar R. . bmse001113 1 10 Scott Federhen S. . bmse001113 1 11 Lewis Geer L. Y. bmse001113 1 13 Yuri Kapustin Y. . bmse001113 1 14 Oleg Khovayko O. . bmse001113 1 15 David Landsman D. . bmse001113 1 16 David Lipman D. J. bmse001113 1 17 Thomas Madden T. L. bmse001113 1 18 Donna Maglott D. R. bmse001113 1 19 James Ostell J. . bmse001113 1 20 Vadim Miller V. . bmse001113 1 21 Kim Pruitt K. D. bmse001113 1 22 Gregory Schuler G. D. bmse001113 1 23 Edwin Sequeira E. . bmse001113 1 24 Steven Sherry S. T. bmse001113 1 25 Karl Sirotkin K. . bmse001113 1 26 Alexandre Souvorov A. . bmse001113 1 27 Grigory Starchenko G. . bmse001113 1 28 Roman Tatusov R. L. bmse001113 1 29 Tatiana Tatusova T. A. bmse001113 1 30 Lukas Wagner L. . bmse001113 1 31 Eugene Yaschenko E. . bmse001113 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001113 _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 bmse001113 2 2 M Jofre M. F. . bmse001113 2 3 James Ellinger J. J. . bmse001113 2 4 William Westler W. M. . bmse001113 2 5 John Markley J. L. . bmse001113 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001113 _Assembly.ID 1 _Assembly.Name 8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol _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 8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol 1 $entity_1 yes native no no bmse001113 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 BMET001113 O32 O bmse001113 1 2 1 1 1 1 BMET001113 O31 O bmse001113 1 3 1 1 1 1 BMET001113 C29 C bmse001113 1 4 1 1 1 1 BMET001113 C23 C bmse001113 1 5 1 1 1 1 BMET001113 C27 C bmse001113 1 6 1 1 1 1 BMET001113 C28 C bmse001113 1 7 1 1 1 1 BMET001113 C22 C bmse001113 1 8 1 1 1 1 BMET001113 C14 C bmse001113 1 9 1 1 1 1 BMET001113 C21 C bmse001113 1 10 1 1 1 1 BMET001113 C25 C bmse001113 1 11 1 1 1 1 BMET001113 C11 C bmse001113 1 12 1 1 1 1 BMET001113 C30 C bmse001113 1 13 1 1 1 1 BMET001113 C26 C bmse001113 1 14 1 1 1 1 BMET001113 C16 C bmse001113 1 15 1 1 1 1 BMET001113 C9 C bmse001113 1 16 1 1 1 1 BMET001113 C13 C bmse001113 1 17 1 1 1 1 BMET001113 C17 C bmse001113 1 18 1 1 1 1 BMET001113 C7 C bmse001113 1 19 1 1 1 1 BMET001113 C8 C bmse001113 1 20 1 1 1 1 BMET001113 C20 C bmse001113 1 21 1 1 1 1 BMET001113 C24 C bmse001113 1 22 1 1 1 1 BMET001113 C5 C bmse001113 1 23 1 1 1 1 BMET001113 C6 C bmse001113 1 24 1 1 1 1 BMET001113 C12 C bmse001113 1 25 1 1 1 1 BMET001113 C15 C bmse001113 1 26 1 1 1 1 BMET001113 C19 C bmse001113 1 27 1 1 1 1 BMET001113 C10 C bmse001113 1 28 1 1 1 1 BMET001113 C18 C bmse001113 1 29 1 1 1 1 BMET001113 C3 C bmse001113 1 30 1 1 1 1 BMET001113 C4 C bmse001113 1 31 1 1 1 1 BMET001113 C2 C bmse001113 1 32 1 1 1 1 BMET001113 C1 C bmse001113 1 33 1 1 1 1 BMET001113 H82 H bmse001113 1 34 1 1 1 1 BMET001113 H81 H bmse001113 1 35 1 1 1 1 BMET001113 H78 H bmse001113 1 36 1 1 1 1 BMET001113 H77 H bmse001113 1 37 1 1 1 1 BMET001113 H65 H bmse001113 1 38 1 1 1 1 BMET001113 H66 H bmse001113 1 39 1 1 1 1 BMET001113 H80 H bmse001113 1 40 1 1 1 1 BMET001113 H59 H bmse001113 1 41 1 1 1 1 BMET001113 H60 H bmse001113 1 42 1 1 1 1 BMET001113 H69 H bmse001113 1 43 1 1 1 1 BMET001113 H70 H bmse001113 1 44 1 1 1 1 BMET001113 H55 H bmse001113 1 45 1 1 1 1 BMET001113 H56 H bmse001113 1 46 1 1 1 1 BMET001113 H63 H bmse001113 1 47 1 1 1 1 BMET001113 H64 H bmse001113 1 48 1 1 1 1 BMET001113 H71 H bmse001113 1 49 1 1 1 1 BMET001113 H72 H bmse001113 1 50 1 1 1 1 BMET001113 H52 H bmse001113 1 51 1 1 1 1 BMET001113 H53 H bmse001113 1 52 1 1 1 1 BMET001113 H51 H bmse001113 1 53 1 1 1 1 BMET001113 H54 H bmse001113 1 54 1 1 1 1 BMET001113 H76 H bmse001113 1 55 1 1 1 1 BMET001113 H79 H bmse001113 1 56 1 1 1 1 BMET001113 H47 H bmse001113 1 57 1 1 1 1 BMET001113 H46 H bmse001113 1 58 1 1 1 1 BMET001113 H45 H bmse001113 1 59 1 1 1 1 BMET001113 H49 H bmse001113 1 60 1 1 1 1 BMET001113 H48 H bmse001113 1 61 1 1 1 1 BMET001113 H50 H bmse001113 1 62 1 1 1 1 BMET001113 H61 H bmse001113 1 63 1 1 1 1 BMET001113 H62 H bmse001113 1 64 1 1 1 1 BMET001113 H67 H bmse001113 1 65 1 1 1 1 BMET001113 H68 H bmse001113 1 66 1 1 1 1 BMET001113 H75 H bmse001113 1 67 1 1 1 1 BMET001113 H57 H bmse001113 1 68 1 1 1 1 BMET001113 H58 H bmse001113 1 69 1 1 1 1 BMET001113 H73 H bmse001113 1 70 1 1 1 1 BMET001113 H74 H bmse001113 1 71 1 1 1 1 BMET001113 H39 H bmse001113 1 72 1 1 1 1 BMET001113 H41 H bmse001113 1 73 1 1 1 1 BMET001113 H40 H bmse001113 1 74 1 1 1 1 BMET001113 H44 H bmse001113 1 75 1 1 1 1 BMET001113 H43 H bmse001113 1 76 1 1 1 1 BMET001113 H42 H bmse001113 1 77 1 1 1 1 BMET001113 H36 H bmse001113 1 78 1 1 1 1 BMET001113 H38 H bmse001113 1 79 1 1 1 1 BMET001113 H37 H bmse001113 1 80 1 1 1 1 BMET001113 H33 H bmse001113 1 81 1 1 1 1 BMET001113 H34 H bmse001113 1 82 1 1 1 1 BMET001113 H35 H bmse001113 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001113 _Entity.ID 1 _Entity.Name 8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol _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 BMET001113 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 442.716800000001 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 BMET001113 $chem_comp_1 bmse001113 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 bmse001113 _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 bmse001113 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 bmse001113 _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' bmse001113 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 bmse001113 _Chem_comp.ID BMET001113 _Chem_comp.Provenance BMRB _Chem_comp.Name 8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001113 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 82 _Chem_comp.Number_atoms_nh 32 _Chem_comp.InChI_code InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C30H50O2 _Chem_comp.Formula_weight 442.716800000001 _Chem_comp.Formula_mono_iso_wt_nat 442.381080840001 _Chem_comp.Formula_mono_iso_wt_13C 472.481725980002 _Chem_comp.Formula_mono_iso_wt_15N 442.381080840001 _Chem_comp.Formula_mono_iso_wt_13C_15N 472.481725980002 _Chem_comp.Image_file_name bmse001113.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001113.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 Uvaol name bmse001113 BMET001113 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 CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)CO SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001113 BMET001113 CC1CCC2(CO)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C SMILES_CANONICAL RDKit 2015.09.2 bmse001113 BMET001113 C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)CO SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001113 BMET001113 C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC[C@H]1C SMILES_ISOMERIC RDKit 2015.09.2 bmse001113 BMET001113 ; InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1 ; INCHI OpenBabel 2.3.2 bmse001113 BMET001113 ; InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1 ; INCHI PUBCHEM_IUPAC na bmse001113 BMET001113 ; InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1 ; INCHI RDKit 2015.09.2 bmse001113 BMET001113 OC1C(C)(C)C2C(C)(C3C(C)(C4(C)C(=CC3)C3C(CO)(CC4)CCC(C)C3C)CC2)CC1 SMILES RDKit 2015.09.2 bmse001113 BMET001113 OC[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C SMILES OpenBabel 2.3.2 bmse001113 BMET001113 OC[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)C SMILES_CANONICAL OpenBabel 2.3.2 bmse001113 BMET001113 XUARCIYIVXVTAE-ZAPOICBTSA-N INCHI_KEY OpenBabel 2.3.2 bmse001113 BMET001113 XUARCIYIVXVTAE-ZAPOICBTSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001113 BMET001113 XUARCIYIVXVTAE-ZAPOICBTSA-N INCHI_KEY RDKit 2015.09.2 bmse001113 BMET001113 InChI=1S/C30H50O2/c1-19-10-15-30(18-31)17-16-28(6)21(25(30)20(19)2)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3/t19-,20+,22+,23-,24+,25+,27+,28-,29-,30-/m1/s1 INCHI ALATIS 1.0 bmse001113 BMET001113 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ; (3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-4,4,6a,6b,11,12,14b-heptamethyl-8a-methylol-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol ; PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001113 BMET001113 ; (3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol ; PUBCHEM_IUPAC_CAS_NAME na na bmse001113 BMET001113 ; (3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol ; PUBCHEM_IUPAC_NAME na na bmse001113 BMET001113 ; (3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol ; PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001113 BMET001113 ; (3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol ; PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001113 BMET001113 ; (3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol ; 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001113 BMET001113 8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001113 BMET001113 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 O32 O N 0 no 2.5357 -2.6574 1 bmse001113 BMET001113 O31 O N 0 no 11.4608 0.4291 2 bmse001113 BMET001113 C29 C R 0 no 7.0628 -1.105 3 bmse001113 BMET001113 C23 C R 0 no 6.1968 -0.6051 4 bmse001113 BMET001113 C27 C R 0 no 5.2868 -1.1119 5 bmse001113 BMET001113 C28 C S 0 no 7.9288 -0.6051 6 bmse001113 BMET001113 C22 C R 0 no 5.2787 -2.1535 7 bmse001113 BMET001113 C14 C N 0 no 7.0789 -2.1466 8 bmse001113 BMET001113 C21 C N 0 no 7.9288 0.3949 9 bmse001113 BMET001113 C25 C S 0 no 8.8228 0.9296 10 bmse001113 BMET001113 C11 C N 0 no 6.1808 -2.6743 11 bmse001113 BMET001113 C30 C S 0 no 9.7288 0.4158 12 bmse001113 BMET001113 C26 C N 0 no 4.3433 -2.7032 13 bmse001113 BMET001113 C16 C N 0 no 8.8228 -1.1397 14 bmse001113 BMET001113 C9 C N 0 no 6.1968 0.3949 15 bmse001113 BMET001113 C13 C N 0 no 4.3599 -0.5478 16 bmse001113 BMET001113 C17 C N 0 no 9.7288 -0.6259 17 bmse001113 BMET001113 C7 C N 0 no 7.7056 -1.8711 18 bmse001113 BMET001113 C8 C N 0 no 7.0628 0.8949 19 bmse001113 BMET001113 C20 C S 0 no 8.7977 2.0143 20 bmse001113 BMET001113 C24 C S 0 no 3.4037 -2.1607 21 bmse001113 BMET001113 C5 C N 0 no 5.2945 -0.1119 22 bmse001113 BMET001113 C6 C N 0 no 8.2709 -1.5447 23 bmse001113 BMET001113 C12 C N 0 no 3.412 -1.0758 24 bmse001113 BMET001113 C15 C N 0 no 10.6726 0.951 25 bmse001113 BMET001113 C19 C R 0 no 9.7288 2.5712 26 bmse001113 BMET001113 C10 C N 0 no 10.6726 2.036 27 bmse001113 BMET001113 C18 C N 0 no 10.5987 -0.0775 28 bmse001113 BMET001113 C3 C N 0 no 3.8467 -3.5712 29 bmse001113 BMET001113 C4 C N 0 no 4.8466 -3.5673 30 bmse001113 BMET001113 C2 C N 0 no 7.9222 2.4975 31 bmse001113 BMET001113 C1 C N 0 no 9.7173 3.5712 32 bmse001113 BMET001113 H82 H N 0 no 6.9329 -0.1801 33 bmse001113 BMET001113 H81 H N 0 no 5.282 -3.0035 34 bmse001113 BMET001113 H78 H N 0 no 7.2969 -2.727 35 bmse001113 BMET001113 H77 H N 0 no 7.688 -2.0311 36 bmse001113 BMET001113 H65 H N 0 no 8.0786 1.3404 37 bmse001113 BMET001113 H66 H N 0 no 5.7835 -3.1503 38 bmse001113 BMET001113 H80 H N 0 no 6.5818 -3.1472 39 bmse001113 BMET001113 H59 H N 0 no 8.4182 -1.6095 40 bmse001113 BMET001113 H60 H N 0 no 9.2164 -1.6187 41 bmse001113 BMET001113 H69 H N 0 no 5.9847 0.9776 42 bmse001113 BMET001113 H70 H N 0 no 5.5862 0.2873 43 bmse001113 BMET001113 H55 H N 0 no 4.7681 -0.0812 44 bmse001113 BMET001113 H56 H N 0 no 3.97 -0.0658 45 bmse001113 BMET001113 H63 H N 0 no 9.9379 -1.2096 46 bmse001113 BMET001113 H64 H N 0 no 10.3397 -0.5198 47 bmse001113 BMET001113 H71 H N 0 no 7.2306 -2.2696 48 bmse001113 BMET001113 H72 H N 0 no 8.1041 -2.346 49 bmse001113 BMET001113 H52 H N 0 no 8.1805 -1.4726 50 bmse001113 BMET001113 H53 H N 0 no 7.0628 1.515 51 bmse001113 BMET001113 H51 H N 0 no 8.2674 1.693 52 bmse001113 BMET001113 H54 H N 0 no 3.4025 -2.7807 53 bmse001113 BMET001113 H76 H N 0 no 5.9145 -0.1167 54 bmse001113 BMET001113 H79 H N 0 no 5.2993 0.5081 55 bmse001113 BMET001113 H47 H N 0 no 4.6745 -0.1071 56 bmse001113 BMET001113 H46 H N 0 no 7.6884 -1.7568 57 bmse001113 BMET001113 H45 H N 0 no 8.483 -2.1273 58 bmse001113 BMET001113 H49 H N 0 no 8.8535 -1.3326 59 bmse001113 BMET001113 H48 H N 0 no 3.2075 -0.4905 60 bmse001113 BMET001113 H50 H N 0 no 2.8004 -1.1771 61 bmse001113 BMET001113 H61 H N 0 no 10.8817 0.3673 62 bmse001113 BMET001113 H62 H N 0 no 11.2835 1.0571 63 bmse001113 BMET001113 H67 H N 0 no 10.2628 2.8864 64 bmse001113 BMET001113 H68 H N 0 no 11.2835 1.9299 65 bmse001113 BMET001113 H75 H N 0 no 10.8817 2.6197 66 bmse001113 BMET001113 H57 H N 0 no 10.2038 -0.5556 67 bmse001113 BMET001113 H58 H N 0 no 11.0009 -0.5494 68 bmse001113 BMET001113 H73 H N 0 no 3.3085 -3.2632 69 bmse001113 BMET001113 H74 H N 0 no 3.5387 -4.1093 70 bmse001113 BMET001113 H39 H N 0 no 4.3848 -3.8791 71 bmse001113 BMET001113 H41 H N 0 no 4.3109 -3.8794 72 bmse001113 BMET001113 H40 H N 0 no 5.1587 -4.103 73 bmse001113 BMET001113 H44 H N 0 no 5.3824 -3.2553 74 bmse001113 BMET001113 H43 H N 0 no 8.2218 3.0403 75 bmse001113 BMET001113 H42 H N 0 no 7.3794 2.7971 76 bmse001113 BMET001113 H36 H N 0 no 7.6226 1.9547 77 bmse001113 BMET001113 H38 H N 0 no 10.3372 3.5783 78 bmse001113 BMET001113 H37 H N 0 no 9.7101 4.1911 79 bmse001113 BMET001113 H33 H N 0 no 9.0973 3.564 80 bmse001113 BMET001113 H34 H N 0 no 2.0 -2.3453 81 bmse001113 BMET001113 H35 H N 0 no 12.0001 0.1233 82 bmse001113 BMET001113 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 C24 O32 no N 1 bmse001113 BMET001113 2 covalent SING O32 H34 no N 2 bmse001113 BMET001113 3 covalent SING O31 C18 no N 3 bmse001113 BMET001113 4 covalent SING O31 H35 no N 4 bmse001113 BMET001113 5 covalent SING C29 C23 no N 5 bmse001113 BMET001113 6 covalent SING C29 C28 no N 6 bmse001113 BMET001113 7 covalent SING C29 C14 no N 7 bmse001113 BMET001113 8 covalent SING C29 C7 no N 8 bmse001113 BMET001113 9 covalent SING C23 C27 no N 9 bmse001113 BMET001113 10 covalent SING C23 C9 no N 10 bmse001113 BMET001113 11 covalent SING C23 H82 no N 11 bmse001113 BMET001113 12 covalent SING C27 C22 no N 12 bmse001113 BMET001113 13 covalent SING C27 C13 no N 13 bmse001113 BMET001113 14 covalent SING C27 C5 no N 14 bmse001113 BMET001113 15 covalent SING C28 C21 no N 15 bmse001113 BMET001113 16 covalent SING C28 C16 no N 16 bmse001113 BMET001113 17 covalent SING C28 C6 no N 17 bmse001113 BMET001113 18 covalent SING C22 C11 no N 18 bmse001113 BMET001113 19 covalent SING C22 C26 no N 19 bmse001113 BMET001113 20 covalent SING C22 H81 no N 20 bmse001113 BMET001113 21 covalent SING C14 C11 no N 21 bmse001113 BMET001113 22 covalent SING C14 H78 no N 22 bmse001113 BMET001113 23 covalent SING C14 H77 no N 23 bmse001113 BMET001113 24 covalent SING C21 C25 no N 24 bmse001113 BMET001113 25 covalent DOUB C21 C8 no N 25 bmse001113 BMET001113 26 covalent SING C25 C30 no N 26 bmse001113 BMET001113 27 covalent SING C25 C20 no N 27 bmse001113 BMET001113 28 covalent SING C25 H65 no N 28 bmse001113 BMET001113 29 covalent SING C11 H66 no N 29 bmse001113 BMET001113 30 covalent SING C11 H80 no N 30 bmse001113 BMET001113 31 covalent SING C30 C17 no N 31 bmse001113 BMET001113 32 covalent SING C30 C15 no N 32 bmse001113 BMET001113 33 covalent SING C30 C18 no N 33 bmse001113 BMET001113 34 covalent SING C26 C24 no N 34 bmse001113 BMET001113 35 covalent SING C26 C3 no N 35 bmse001113 BMET001113 36 covalent SING C26 C4 no N 36 bmse001113 BMET001113 37 covalent SING C16 C17 no N 37 bmse001113 BMET001113 38 covalent SING C16 H59 no N 38 bmse001113 BMET001113 39 covalent SING C16 H60 no N 39 bmse001113 BMET001113 40 covalent SING C9 C8 no N 40 bmse001113 BMET001113 41 covalent SING C9 H69 no N 41 bmse001113 BMET001113 42 covalent SING C9 H70 no N 42 bmse001113 BMET001113 43 covalent SING C13 C12 no N 43 bmse001113 BMET001113 44 covalent SING C13 H55 no N 44 bmse001113 BMET001113 45 covalent SING C13 H56 no N 45 bmse001113 BMET001113 46 covalent SING C17 H63 no N 46 bmse001113 BMET001113 47 covalent SING C17 H64 no N 47 bmse001113 BMET001113 48 covalent SING C7 H71 no N 48 bmse001113 BMET001113 49 covalent SING C7 H72 no N 49 bmse001113 BMET001113 50 covalent SING C7 H52 no N 50 bmse001113 BMET001113 51 covalent SING C8 H53 no N 51 bmse001113 BMET001113 52 covalent SING C20 C19 no N 52 bmse001113 BMET001113 53 covalent SING C20 C2 no N 53 bmse001113 BMET001113 54 covalent SING C20 H51 no N 54 bmse001113 BMET001113 55 covalent SING C24 C12 no N 55 bmse001113 BMET001113 56 covalent SING C24 H54 no N 56 bmse001113 BMET001113 57 covalent SING C5 H76 no N 57 bmse001113 BMET001113 58 covalent SING C5 H79 no N 58 bmse001113 BMET001113 59 covalent SING C5 H47 no N 59 bmse001113 BMET001113 60 covalent SING C6 H46 no N 60 bmse001113 BMET001113 61 covalent SING C6 H45 no N 61 bmse001113 BMET001113 62 covalent SING C6 H49 no N 62 bmse001113 BMET001113 63 covalent SING C12 H48 no N 63 bmse001113 BMET001113 64 covalent SING C12 H50 no N 64 bmse001113 BMET001113 65 covalent SING C15 C10 no N 65 bmse001113 BMET001113 66 covalent SING C15 H61 no N 66 bmse001113 BMET001113 67 covalent SING C15 H62 no N 67 bmse001113 BMET001113 68 covalent SING C19 C10 no N 68 bmse001113 BMET001113 69 covalent SING C19 C1 no N 69 bmse001113 BMET001113 70 covalent SING C19 H67 no N 70 bmse001113 BMET001113 71 covalent SING C10 H68 no N 71 bmse001113 BMET001113 72 covalent SING C10 H75 no N 72 bmse001113 BMET001113 73 covalent SING C18 H57 no N 73 bmse001113 BMET001113 74 covalent SING C18 H58 no N 74 bmse001113 BMET001113 75 covalent SING C3 H73 no N 75 bmse001113 BMET001113 76 covalent SING C3 H74 no N 76 bmse001113 BMET001113 77 covalent SING C3 H39 no N 77 bmse001113 BMET001113 78 covalent SING C4 H41 no N 78 bmse001113 BMET001113 79 covalent SING C4 H40 no N 79 bmse001113 BMET001113 80 covalent SING C4 H44 no N 80 bmse001113 BMET001113 81 covalent SING C2 H43 no N 81 bmse001113 BMET001113 82 covalent SING C2 H42 no N 82 bmse001113 BMET001113 83 covalent SING C2 H36 no N 83 bmse001113 BMET001113 84 covalent SING C1 H38 no N 84 bmse001113 BMET001113 85 covalent SING C1 H37 no N 85 bmse001113 BMET001113 86 covalent SING C1 H33 no N 86 bmse001113 BMET001113 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_20061 . bmse001113 BMET001113 yes PubChem 92802 cid bmse001113 BMET001113 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 bmse001113 BMET001113 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001113 _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 8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich Uvaol U6628 bmse001113 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001113 1 3 TMS . . . . . reference 0.05 % . . . bmse001113 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 bmse001113 _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 bmse001113 1 temperature 298 0.1 K bmse001113 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001113 _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 bmse001113 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001113 1 'data analysis' bmse001113 1 'peak picking' bmse001113 1 processing bmse001113 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001113 _Software.ID 2 _Software.Name NMRbot loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001113 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001113 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001113 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 bmse001113 _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 bmse001113 _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 bmse001113 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001113 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001113 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001113 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001113 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001113 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001113 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001113 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001113 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' bmse001113 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001113 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001113 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001113 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001113 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001113 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001113 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001113 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001113 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001113 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001113 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001113 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001113 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001113 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001113 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001113 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001113 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001113 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001113 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001113 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001113 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001113 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001113 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 bmse001113 _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 bmse001113 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001113 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 bmse001113 _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 bmse001113 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001113 1 3 '1D 13C' 1 $sample_1 bmse001113 1 4 '1D DEPT90' 1 $sample_1 bmse001113 1 5 '1D DEPT135' 1 $sample_1 bmse001113 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001113 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001113 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001113 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001113 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 bmse001113 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 3 1 1 1 BMET001113 C29 C 13 38.7837 4 bmse001113 1 2 4 1 1 1 BMET001113 C23 C 13 47.4885 1 bmse001113 1 3 5 1 1 1 BMET001113 C27 C 13 36.8609 1 bmse001113 1 4 6 1 1 1 BMET001113 C28 C 13 39.9873 4 bmse001113 1 5 7 1 1 1 BMET001113 C22 C 13 55.0916 1 bmse001113 1 6 8 1 1 1 BMET001113 C14 C 13 18.3198 4 bmse001113 1 7 9 1 1 1 BMET001113 C21 C 13 138.6967 1 bmse001113 1 8 10 1 1 1 BMET001113 C25 C 13 53.9592 1 bmse001113 1 9 11 1 1 1 BMET001113 C11 C 13 18.3198 4 bmse001113 1 10 12 1 1 1 BMET001113 C30 C 13 37.9953 1 bmse001113 1 11 13 1 1 1 BMET001113 C26 C 13 23.2792 4 bmse001113 1 12 14 1 1 1 BMET001113 C16 C 13 23.3771 4 bmse001113 1 13 15 1 1 1 BMET001113 C9 C 13 25.9853 4 bmse001113 1 14 16 1 1 1 BMET001113 C13 C 13 27.2305 4 bmse001113 1 15 17 1 1 1 BMET001113 C17 C 13 30.6177 4 bmse001113 1 16 18 1 1 1 BMET001113 C7 C 13 16.7652 1 bmse001113 1 17 19 1 1 1 BMET001113 C8 C 13 124.98 1 bmse001113 1 18 20 1 1 1 BMET001113 C20 C 13 39.3443 4 bmse001113 1 19 21 1 1 1 BMET001113 C24 C 13 79.0334 1 bmse001113 1 20 22 1 1 1 BMET001113 C5 C 13 21.2819 1 bmse001113 1 21 23 1 1 1 BMET001113 C6 C 13 23.2231 1 bmse001113 1 22 24 1 1 1 BMET001113 C12 C 13 32.7995 4 bmse001113 1 23 25 1 1 1 BMET001113 C15 C 13 35.1856 4 bmse001113 1 24 26 1 1 1 BMET001113 C19 C 13 39.4195 4 bmse001113 1 25 27 1 1 1 BMET001113 C10 C 13 38.77 4 bmse001113 1 26 28 1 1 1 BMET001113 C18 C 13 69.8126 1 bmse001113 1 27 29 1 1 1 BMET001113 C3 C 13 15.4582 4 bmse001113 1 28 30 1 1 1 BMET001113 C4 C 13 28.1248 4 bmse001113 1 29 31 1 1 1 BMET001113 C2 C 13 15.6199 4 bmse001113 1 30 32 1 1 1 BMET001113 C1 C 13 17.3994 4 bmse001113 1 31 33 1 1 1 BMET001113 H82 H 1 1.5381 1 bmse001113 1 32 34 1 1 1 BMET001113 H81 H 1 0.7436 1 bmse001113 1 33 35 1 1 1 BMET001113 H78 H 1 1.0171 4 bmse001113 1 34 36 1 1 1 BMET001113 H77 H 1 1.0171 4 bmse001113 1 35 37 1 1 1 BMET001113 H65 H 1 1.3818 1 bmse001113 1 36 38 1 1 1 BMET001113 H66 H 1 1.2516 4 bmse001113 1 37 39 1 1 1 BMET001113 H80 H 1 1.2516 4 bmse001113 1 38 40 1 1 1 BMET001113 H59 H 1 1.3558 4 bmse001113 1 39 41 1 1 1 BMET001113 H60 H 1 1.3558 4 bmse001113 1 40 42 1 1 1 BMET001113 H69 H 1 1.3948 4 bmse001113 1 41 43 1 1 1 BMET001113 H70 H 1 1.3948 4 bmse001113 1 42 44 1 1 1 BMET001113 H55 H 1 1.4079 4 bmse001113 1 43 45 1 1 1 BMET001113 H56 H 1 1.4079 4 bmse001113 1 44 46 1 1 1 BMET001113 H63 H 1 1.486 4 bmse001113 1 45 47 1 1 1 BMET001113 H64 H 1 1.486 4 bmse001113 1 46 48 1 1 1 BMET001113 H71 H 1 1.0041 1 bmse001113 1 47 49 1 1 1 BMET001113 H72 H 1 1.0041 1 bmse001113 1 48 50 1 1 1 BMET001113 H52 H 1 1.0041 1 bmse001113 1 49 51 1 1 1 BMET001113 H53 H 1 5.146 1 bmse001113 1 50 52 1 1 1 BMET001113 H51 H 1 0.8999 4 bmse001113 1 51 53 1 1 1 BMET001113 H54 H 1 3.2314 1 bmse001113 1 52 54 1 1 1 BMET001113 H76 H 1 0.965 1 bmse001113 1 53 55 1 1 1 BMET001113 H79 H 1 0.965 1 bmse001113 1 54 56 1 1 1 BMET001113 H47 H 1 0.965 1 bmse001113 1 55 57 1 1 1 BMET001113 H46 H 1 1.1083 1 bmse001113 1 56 58 1 1 1 BMET001113 H45 H 1 1.1083 1 bmse001113 1 57 59 1 1 1 BMET001113 H49 H 1 1.1083 1 bmse001113 1 58 60 1 1 1 BMET001113 H48 H 1 1.5511 4 bmse001113 1 59 61 1 1 1 BMET001113 H50 H 1 1.5511 4 bmse001113 1 60 62 1 1 1 BMET001113 H61 H 1 1.5642 4 bmse001113 1 61 63 1 1 1 BMET001113 H62 H 1 1.5642 4 bmse001113 1 62 64 1 1 1 BMET001113 H67 H 1 1.3948 4 bmse001113 1 63 65 1 1 1 BMET001113 H68 H 1 1.6553 4 bmse001113 1 64 66 1 1 1 BMET001113 H75 H 1 1.6553 4 bmse001113 1 65 67 1 1 1 BMET001113 H57 H 1 3.1923 4 bmse001113 1 66 68 1 1 1 BMET001113 H58 H 1 3.544 4 bmse001113 1 67 69 1 1 1 BMET001113 H73 H 1 0.8087 4 bmse001113 1 68 70 1 1 1 BMET001113 H74 H 1 0.8087 4 bmse001113 1 69 71 1 1 1 BMET001113 H39 H 1 0.8087 4 bmse001113 1 70 72 1 1 1 BMET001113 H41 H 1 1.0041 4 bmse001113 1 71 73 1 1 1 BMET001113 H40 H 1 1.0041 4 bmse001113 1 72 74 1 1 1 BMET001113 H44 H 1 1.0041 4 bmse001113 1 73 75 1 1 1 BMET001113 H43 H 1 0.8217 1 bmse001113 1 74 76 1 1 1 BMET001113 H42 H 1 0.8217 1 bmse001113 1 75 77 1 1 1 BMET001113 H36 H 1 0.8217 1 bmse001113 1 76 78 1 1 1 BMET001113 H38 H 1 0.952 1 bmse001113 1 77 79 1 1 1 BMET001113 H37 H 1 0.952 1 bmse001113 1 78 80 1 1 1 BMET001113 H33 H 1 0.952 1 bmse001113 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 bmse001113 1 1 4 bmse001113 1 2 6 bmse001113 1 2 9 bmse001113 1 2 11 bmse001113 1 2 12 bmse001113 1 2 13 bmse001113 1 2 14 bmse001113 1 2 15 bmse001113 1 2 22 bmse001113 1 2 23 bmse001113 1 2 25 bmse001113 1 3 18 bmse001113 1 3 24 bmse001113 1 4 27 bmse001113 1 4 28 bmse001113 1 5 29 bmse001113 1 5 30 bmse001113 1 6 33 bmse001113 1 6 34 bmse001113 1 6 36 bmse001113 1 6 37 bmse001113 1 6 38 bmse001113 1 6 39 bmse001113 1 6 40 bmse001113 1 6 41 bmse001113 1 6 42 bmse001113 1 6 43 bmse001113 1 6 44 bmse001113 1 6 45 bmse001113 1 6 58 bmse001113 1 6 59 bmse001113 1 6 60 bmse001113 1 6 61 bmse001113 1 6 63 bmse001113 1 6 64 bmse001113 1 7 50 bmse001113 1 7 62 bmse001113 1 8 65 bmse001113 1 8 66 bmse001113 1 9 67 bmse001113 1 9 68 bmse001113 1 9 69 bmse001113 1 9 70 bmse001113 1 9 71 bmse001113 1 9 72 bmse001113 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 bmse001113 _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 bmse001113 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 bmse001113 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001113 1 2 bmse001113 1 3 bmse001113 1 4 bmse001113 1 5 bmse001113 1 6 bmse001113 1 7 bmse001113 1 8 bmse001113 1 9 bmse001113 1 10 bmse001113 1 11 bmse001113 1 12 bmse001113 1 13 bmse001113 1 14 bmse001113 1 15 bmse001113 1 16 bmse001113 1 17 bmse001113 1 18 bmse001113 1 19 bmse001113 1 20 bmse001113 1 21 bmse001113 1 22 bmse001113 1 23 bmse001113 1 24 bmse001113 1 25 bmse001113 1 26 bmse001113 1 27 bmse001113 1 28 bmse001113 1 29 bmse001113 1 30 bmse001113 1 31 bmse001113 1 32 bmse001113 1 33 bmse001113 1 34 bmse001113 1 35 bmse001113 1 36 bmse001113 1 37 bmse001113 1 38 bmse001113 1 39 bmse001113 1 40 bmse001113 1 41 bmse001113 1 42 bmse001113 1 43 bmse001113 1 44 bmse001113 1 45 bmse001113 1 46 bmse001113 1 47 bmse001113 1 48 bmse001113 1 49 bmse001113 1 50 bmse001113 1 51 bmse001113 1 52 bmse001113 1 53 bmse001113 1 54 bmse001113 1 55 bmse001113 1 56 bmse001113 1 57 bmse001113 1 58 bmse001113 1 59 bmse001113 1 60 bmse001113 1 61 bmse001113 1 62 bmse001113 1 63 bmse001113 1 64 bmse001113 1 65 bmse001113 1 66 bmse001113 1 67 bmse001113 1 68 bmse001113 1 69 bmse001113 1 70 bmse001113 1 71 bmse001113 1 72 bmse001113 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 1.33 'relative height' bmse001113 1 2 1.14 'relative height' bmse001113 1 3 1.96 'relative height' bmse001113 1 4 1.18 'relative height' bmse001113 1 5 1.76 'relative height' bmse001113 1 6 2.03 'relative height' bmse001113 1 7 1.14 'relative height' bmse001113 1 8 1.23 'relative height' bmse001113 1 9 1.45 'relative height' bmse001113 1 10 1.62 'relative height' bmse001113 1 11 2.50 'relative height' bmse001113 1 12 2.16 'relative height' bmse001113 1 13 0.71 'relative height' bmse001113 1 14 0.84 'relative height' bmse001113 1 15 2.84 'relative height' bmse001113 1 16 2.92 'relative height' bmse001113 1 17 3.11 'relative height' bmse001113 1 18 3.31 'relative height' bmse001113 1 19 0.73 'relative height' bmse001113 1 20 0.82 'relative height' bmse001113 1 21 1.13 'relative height' bmse001113 1 22 1.22 'relative height' bmse001113 1 23 0.89 'relative height' bmse001113 1 24 0.90 'relative height' bmse001113 1 25 1.85 'relative height' bmse001113 1 26 1.66 'relative height' bmse001113 1 27 2.41 'relative height' bmse001113 1 28 1.98 'relative height' bmse001113 1 29 2.61 'relative height' bmse001113 1 30 2.43 'relative height' bmse001113 1 31 2.08 'relative height' bmse001113 1 32 2.02 'relative height' bmse001113 1 33 3.20 'relative height' bmse001113 1 34 4.79 'relative height' bmse001113 1 35 3.86 'relative height' bmse001113 1 36 2.49 'relative height' bmse001113 1 37 2.14 'relative height' bmse001113 1 38 2.06 'relative height' bmse001113 1 39 1.90 'relative height' bmse001113 1 40 1.91 'relative height' bmse001113 1 41 1.42 'relative height' bmse001113 1 42 1.57 'relative height' bmse001113 1 43 2.13 'relative height' bmse001113 1 44 2.53 'relative height' bmse001113 1 45 2.39 'relative height' bmse001113 1 46 2.41 'relative height' bmse001113 1 47 5.03 'relative height' bmse001113 1 48 3.75 'relative height' bmse001113 1 49 4.02 'relative height' bmse001113 1 50 2.80 'relative height' bmse001113 1 51 1.05 'relative height' bmse001113 1 52 1.05 'relative height' bmse001113 1 53 1.36 'relative height' bmse001113 1 54 1.88 'relative height' bmse001113 1 55 1.64 'relative height' bmse001113 1 56 11.31 'relative height' bmse001113 1 57 2.13 'relative height' bmse001113 1 58 2.03 'relative height' bmse001113 1 59 2.64 'relative height' bmse001113 1 60 3.28 'relative height' bmse001113 1 61 14.28 'relative height' bmse001113 1 62 15.00 'relative height' bmse001113 1 63 4.43 'relative height' bmse001113 1 64 4.39 'relative height' bmse001113 1 65 14.73 'relative height' bmse001113 1 66 10.69 'relative height' bmse001113 1 67 6.20 'relative height' bmse001113 1 68 6.87 'relative height' bmse001113 1 69 13.70 'relative height' bmse001113 1 70 2.67 'relative height' bmse001113 1 71 2.77 'relative height' bmse001113 1 72 2.21 'relative height' bmse001113 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 7.2849 bmse001113 1 2 1 5.1596 bmse001113 1 3 1 5.1527 bmse001113 1 4 1 5.1458 bmse001113 1 5 1 3.5595 bmse001113 1 6 1 3.5375 bmse001113 1 7 1 3.2573 bmse001113 1 8 1 3.2474 bmse001113 1 9 1 3.2349 bmse001113 1 10 1 3.2249 bmse001113 1 11 1 3.2191 bmse001113 1 12 1 3.1971 bmse001113 1 13 1 1.9730 bmse001113 1 14 1 1.9637 bmse001113 1 15 1 1.9395 bmse001113 1 16 1 1.9334 bmse001113 1 17 1 1.9220 bmse001113 1 18 1 1.9152 bmse001113 1 19 1 1.8252 bmse001113 1 20 1 1.8158 bmse001113 1 21 1 1.7978 bmse001113 1 22 1 1.7883 bmse001113 1 23 1 1.7700 bmse001113 1 24 1 1.7608 bmse001113 1 25 1 1.6860 bmse001113 1 26 1 1.6792 bmse001113 1 27 1 1.6582 bmse001113 1 28 1 1.6458 bmse001113 1 29 1 1.6362 bmse001113 1 30 1 1.6285 bmse001113 1 31 1 1.6105 bmse001113 1 32 1 1.6062 bmse001113 1 33 1 1.5818 bmse001113 1 34 1 1.5558 bmse001113 1 35 1 1.5384 bmse001113 1 36 1 1.5208 bmse001113 1 37 1 1.5057 bmse001113 1 38 1 1.4991 bmse001113 1 39 1 1.4790 bmse001113 1 40 1 1.4729 bmse001113 1 41 1 1.4563 bmse001113 1 42 1 1.4476 bmse001113 1 43 1 1.4336 bmse001113 1 44 1 1.4262 bmse001113 1 45 1 1.4203 bmse001113 1 46 1 1.4163 bmse001113 1 47 1 1.3911 bmse001113 1 48 1 1.3816 bmse001113 1 49 1 1.3755 bmse001113 1 50 1 1.3565 bmse001113 1 51 1 1.2892 bmse001113 1 52 1 1.2820 bmse001113 1 53 1 1.2599 bmse001113 1 54 1 1.2325 bmse001113 1 55 1 1.2039 bmse001113 1 56 1 1.1176 bmse001113 1 57 1 1.0893 bmse001113 1 58 1 1.0534 bmse001113 1 59 1 1.0401 bmse001113 1 60 1 1.0295 bmse001113 1 61 1 1.0135 bmse001113 1 62 1 1.0036 bmse001113 1 63 1 0.9867 bmse001113 1 64 1 0.9754 bmse001113 1 65 1 0.9639 bmse001113 1 66 1 0.9478 bmse001113 1 67 1 0.8299 bmse001113 1 68 1 0.8185 bmse001113 1 69 1 0.8078 bmse001113 1 70 1 0.7807 bmse001113 1 71 1 0.7596 bmse001113 1 72 1 0.7364 bmse001113 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 bmse001113 _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' 236.77 ppm bmse001113 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 bmse001113 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001113 3 2 bmse001113 3 3 bmse001113 3 4 bmse001113 3 5 bmse001113 3 6 bmse001113 3 7 bmse001113 3 8 bmse001113 3 9 bmse001113 3 10 bmse001113 3 11 bmse001113 3 12 bmse001113 3 13 bmse001113 3 14 bmse001113 3 15 bmse001113 3 16 bmse001113 3 17 bmse001113 3 18 bmse001113 3 19 bmse001113 3 20 bmse001113 3 21 bmse001113 3 22 bmse001113 3 23 bmse001113 3 24 bmse001113 3 25 bmse001113 3 26 bmse001113 3 27 bmse001113 3 28 bmse001113 3 29 bmse001113 3 30 bmse001113 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 1.77 'relative height' bmse001113 3 2 2.29 'relative height' bmse001113 3 3 3.14 'relative height' bmse001113 3 4 1.82 'relative height' bmse001113 3 5 2.14 'relative height' bmse001113 3 6 3.18 'relative height' bmse001113 3 7 2.97 'relative height' bmse001113 3 8 2.57 'relative height' bmse001113 3 9 2.16 'relative height' bmse001113 3 10 2.61 'relative height' bmse001113 3 11 3.42 'relative height' bmse001113 3 12 2.38 'relative height' bmse001113 3 13 2.95 'relative height' bmse001113 3 14 3.01 'relative height' bmse001113 3 15 2.74 'relative height' bmse001113 3 16 1.95 'relative height' bmse001113 3 17 2.40 'relative height' bmse001113 3 18 1.95 'relative height' bmse001113 3 19 2.23 'relative height' bmse001113 3 20 1.99 'relative height' bmse001113 3 21 2.10 'relative height' bmse001113 3 22 1.98 'relative height' bmse001113 3 23 2.85 'relative height' bmse001113 3 24 2.77 'relative height' bmse001113 3 25 2.18 'relative height' bmse001113 3 26 1.93 'relative height' bmse001113 3 27 2.09 'relative height' bmse001113 3 28 2.65 'relative height' bmse001113 3 29 3.44 'relative height' bmse001113 3 30 3.56 'relative height' bmse001113 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 1 138.6967 bmse001113 3 2 1 125.0308 bmse001113 3 3 1 79.0273 bmse001113 3 4 1 69.9468 bmse001113 3 5 1 55.1379 bmse001113 3 6 1 54.0016 bmse001113 3 7 1 47.6353 bmse001113 3 8 1 42.0274 bmse001113 3 9 1 39.9891 bmse001113 3 10 1 39.4191 bmse001113 3 11 1 39.3464 bmse001113 3 12 1 38.7812 bmse001113 3 13 1 38.7687 bmse001113 3 14 1 37.9950 bmse001113 3 15 1 36.8604 bmse001113 3 16 1 35.1860 bmse001113 3 17 1 32.7995 bmse001113 3 18 1 30.6179 bmse001113 3 19 1 28.1248 bmse001113 3 20 1 27.2324 bmse001113 3 21 1 25.9854 bmse001113 3 22 1 23.3776 bmse001113 3 23 1 23.3245 bmse001113 3 24 1 23.2808 bmse001113 3 25 1 21.3614 bmse001113 3 26 1 18.3220 bmse001113 3 27 1 17.3751 bmse001113 3 28 1 16.7638 bmse001113 3 29 1 15.7155 bmse001113 3 30 1 15.6433 bmse001113 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 9 138.6967 1 7 1 1 1 BMET001113 C21 bmse001113 3 14 1 12 37.9950 1 10 1 1 1 BMET001113 C30 bmse001113 3 15 1 5 36.8604 1 3 1 1 1 BMET001113 C27 bmse001113 3 2 1 19 125.0308 1 17 1 1 1 BMET001113 C8 bmse001113 3 25 1 22 21.3614 1 20 1 1 1 BMET001113 C5 bmse001113 3 28 1 18 16.7638 1 16 1 1 1 BMET001113 C7 bmse001113 3 3 1 21 79.0273 1 19 1 1 1 BMET001113 C24 bmse001113 3 5 1 7 55.1379 1 5 1 1 1 BMET001113 C22 bmse001113 3 6 1 10 54.0016 1 8 1 1 1 BMET001113 C25 bmse001113 3 7 1 4 47.6353 1 2 1 1 1 BMET001113 C23 bmse001113 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 bmse001113 _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 bmse001113 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 bmse001113 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001113 4 2 bmse001113 4 3 bmse001113 4 4 bmse001113 4 5 bmse001113 4 6 bmse001113 4 7 bmse001113 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 15.00 'relative height' bmse001113 4 2 12.88 'relative height' bmse001113 4 3 12.44 'relative height' bmse001113 4 4 14.84 'relative height' bmse001113 4 5 8.39 'relative height' bmse001113 4 6 9.39 'relative height' bmse001113 4 7 9.91 'relative height' bmse001113 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 1 125.0282 bmse001113 4 2 1 79.0250 bmse001113 4 3 1 55.1404 bmse001113 4 4 1 53.9992 bmse001113 4 5 1 47.6342 bmse001113 4 6 1 39.4225 bmse001113 4 7 1 39.3451 bmse001113 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 bmse001113 _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 bmse001113 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 bmse001113 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001113 5 2 bmse001113 5 3 bmse001113 5 4 bmse001113 5 5 bmse001113 5 6 bmse001113 5 7 bmse001113 5 8 bmse001113 5 9 bmse001113 5 10 bmse001113 5 11 bmse001113 5 12 bmse001113 5 13 bmse001113 5 14 bmse001113 5 15 bmse001113 5 16 bmse001113 5 17 bmse001113 5 18 bmse001113 5 19 bmse001113 5 20 bmse001113 5 21 bmse001113 5 22 bmse001113 5 23 bmse001113 5 24 bmse001113 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 1 658.20 'relative height' bmse001113 5 2 529.50 'relative height' bmse001113 5 3 -736.81 'relative height' bmse001113 5 4 482.61 'relative height' bmse001113 5 5 609.43 'relative height' bmse001113 5 6 458.64 'relative height' bmse001113 5 7 353.37 'relative height' bmse001113 5 8 521.26 'relative height' bmse001113 5 9 -769.49 'relative height' bmse001113 5 10 -556.17 'relative height' bmse001113 5 11 -505.32 'relative height' bmse001113 5 12 -427.48 'relative height' bmse001113 5 13 697.61 'relative height' bmse001113 5 14 -708.05 'relative height' bmse001113 5 15 -498.85 'relative height' bmse001113 5 16 -632.34 'relative height' bmse001113 5 17 994.33 'relative height' bmse001113 5 18 -619.50 'relative height' bmse001113 5 19 692.94 'relative height' bmse001113 5 20 -620.47 'relative height' bmse001113 5 21 856.98 'relative height' bmse001113 5 22 587.48 'relative height' bmse001113 5 23 1036.98 'relative height' bmse001113 5 24 1071.19 'relative height' bmse001113 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 1 125.0290 bmse001113 5 2 1 79.0255 bmse001113 5 3 1 69.9474 bmse001113 5 4 1 55.1403 bmse001113 5 5 1 53.9993 bmse001113 5 6 1 47.6335 bmse001113 5 7 1 39.4205 bmse001113 5 8 1 39.3443 bmse001113 5 9 1 38.7657 bmse001113 5 10 1 35.1874 bmse001113 5 11 1 32.7983 bmse001113 5 12 1 30.6181 bmse001113 5 13 1 28.1268 bmse001113 5 14 1 27.2316 bmse001113 5 15 1 25.9862 bmse001113 5 16 1 23.3794 bmse001113 5 17 1 23.3226 bmse001113 5 18 1 23.2792 bmse001113 5 19 1 21.3633 bmse001113 5 20 1 18.3213 bmse001113 5 21 1 17.3748 bmse001113 5 22 1 16.7652 bmse001113 5 23 1 15.7132 bmse001113 5 24 1 15.6411 bmse001113 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 bmse001113 _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 bmse001113 6 2 H 1 'Full H' 12.99 ppm bmse001113 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 bmse001113 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001113 6 2 bmse001113 6 3 bmse001113 6 4 bmse001113 6 5 bmse001113 6 6 bmse001113 6 7 bmse001113 6 8 bmse001113 6 9 bmse001113 6 10 bmse001113 6 11 bmse001113 6 12 bmse001113 6 13 bmse001113 6 14 bmse001113 6 15 bmse001113 6 16 bmse001113 6 17 bmse001113 6 18 bmse001113 6 19 bmse001113 6 20 bmse001113 6 21 bmse001113 6 22 bmse001113 6 23 bmse001113 6 24 bmse001113 6 25 bmse001113 6 26 bmse001113 6 27 bmse001113 6 28 bmse001113 6 29 bmse001113 6 30 bmse001113 6 31 bmse001113 6 32 bmse001113 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 14102.20 'absolute height' bmse001113 6 2 42774.67 'absolute height' bmse001113 6 3 45058.36 'absolute height' bmse001113 6 4 48985.50 'absolute height' bmse001113 6 5 50983.45 'absolute height' bmse001113 6 6 53551.86 'absolute height' bmse001113 6 7 56905.98 'absolute height' bmse001113 6 8 60250.23 'absolute height' bmse001113 6 9 60309.23 'absolute height' bmse001113 6 10 67459.81 'absolute height' bmse001113 6 11 67912.43 'absolute height' bmse001113 6 12 72489.27 'absolute height' bmse001113 6 13 74335.75 'absolute height' bmse001113 6 14 77331.83 'absolute height' bmse001113 6 15 80123.38 'absolute height' bmse001113 6 16 81280.02 'absolute height' bmse001113 6 17 88120.14 'absolute height' bmse001113 6 18 92325.00 'absolute height' bmse001113 6 19 107674.53 'absolute height' bmse001113 6 20 108306.40 'absolute height' bmse001113 6 21 108394.73 'absolute height' bmse001113 6 22 112118.59 'absolute height' bmse001113 6 23 114930.29 'absolute height' bmse001113 6 24 121596.74 'absolute height' bmse001113 6 25 166807.47 'absolute height' bmse001113 6 26 236137.27 'absolute height' bmse001113 6 27 243597.81 'absolute height' bmse001113 6 28 251991.94 'absolute height' bmse001113 6 29 261366.58 'absolute height' bmse001113 6 30 270353.58 'absolute height' bmse001113 6 31 287330.52 'absolute height' bmse001113 6 32 298604.57 'absolute height' bmse001113 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 15.6199 bmse001113 6 1 2 1.0432 bmse001113 6 2 1 25.9732 bmse001113 6 2 2 1.7856 bmse001113 6 3 1 18.2082 bmse001113 6 3 2 1.4079 bmse001113 6 4 1 30.6645 bmse001113 6 4 2 1.2385 bmse001113 6 5 1 25.9732 bmse001113 6 5 2 1.0301 bmse001113 6 6 1 39.2382 bmse001113 6 6 2 0.8999 bmse001113 6 7 1 35.1940 bmse001113 6 7 2 1.3948 bmse001113 6 8 1 32.7675 bmse001113 6 8 2 1.5511 bmse001113 6 9 1 23.2231 bmse001113 6 9 2 1.1995 bmse001113 6 10 1 38.5912 bmse001113 6 10 2 1.0171 bmse001113 6 11 1 30.6645 bmse001113 6 11 2 1.4860 bmse001113 6 12 1 39.2382 bmse001113 6 12 2 1.3948 bmse001113 6 13 1 38.5912 bmse001113 6 13 2 1.6553 bmse001113 6 14 1 18.3700 bmse001113 6 14 2 1.5511 bmse001113 6 15 1 32.7675 bmse001113 6 15 2 1.3558 bmse001113 6 16 1 55.0916 bmse001113 6 16 2 0.7436 bmse001113 6 17 1 35.1940 bmse001113 6 17 2 1.5642 bmse001113 6 18 1 47.4885 bmse001113 6 18 2 1.5381 bmse001113 6 19 1 79.0334 bmse001113 6 19 2 3.2314 bmse001113 6 20 1 53.9592 bmse001113 6 20 2 1.3818 bmse001113 6 21 1 69.8126 bmse001113 6 21 2 3.5440 bmse001113 6 22 1 69.8126 bmse001113 6 22 2 3.1923 bmse001113 6 23 1 124.9759 bmse001113 6 23 2 5.1460 bmse001113 6 24 1 27.2673 bmse001113 6 24 2 1.6293 bmse001113 6 25 1 23.3849 bmse001113 6 25 2 1.9158 bmse001113 6 26 1 21.2819 bmse001113 6 26 2 0.9520 bmse001113 6 27 1 17.3994 bmse001113 6 27 2 0.8217 bmse001113 6 28 1 23.2231 bmse001113 6 28 2 1.1083 bmse001113 6 29 1 15.6199 bmse001113 6 29 2 0.7957 bmse001113 6 30 1 16.7523 bmse001113 6 30 2 1.0041 bmse001113 6 31 1 15.6199 bmse001113 6 31 2 0.9650 bmse001113 6 32 1 28.0762 bmse001113 6 32 2 1.0041 bmse001113 6 stop_ save_