data_bmse001135 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001135 _Entry.Title ; 17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one ; _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/BMSE001135 _Entry.Details . _Entry.BMRB_internal_directory_name . 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.ORCID _Entry_author.Entry_ID 1 Maria Nesterova M. . . . bmse001135 2 Lawrence Clos L. J. II . bmse001135 3 Christopher Stancic C. . . . bmse001135 4 Mark Anderson M. E. . . bmse001135 5 John Markley J. L. . . bmse001135 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 bmse001135 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001135 spectral_peak_list 5 bmse001135 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 21 bmse001135 '1H chemical shifts' 28 bmse001135 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 . bmse001135 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001135 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001135 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001135 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1093/nar/gkl1031 _Citation.PubMed_ID 17170002 _Citation.Full_citation . _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_ASTM . _Citation.Journal_ISSN 0305-1048 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first D1 _Citation.Page_last D2 _Citation.Year 2007 _Citation.Details . 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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 David Wheeler D. L. . . bmse001135 1 2 Tanya Barrett T. . . . bmse001135 1 3 Dennis Benson D. A. . . bmse001135 1 4 Stephen Bryant S. H. . . bmse001135 1 5 Kathi Canese K. . . . bmse001135 1 6 Vyacheslav Chetvenin V. . . . bmse001135 1 7 Deanna Church D. M. . . bmse001135 1 8 Michael DiCuccio M. . . . bmse001135 1 9 Ron Edgar R. . . . bmse001135 1 10 Scott Federhen S. . . . bmse001135 1 11 Lewis Geer L. Y. . . bmse001135 1 13 Yuri Kapustin Y. . . . bmse001135 1 14 Oleg Khovayko O. . . . bmse001135 1 15 David Landsman D. . . . bmse001135 1 16 David Lipman D. J. . . bmse001135 1 17 Thomas Madden T. L. . . bmse001135 1 18 Donna Maglott D. R. . . bmse001135 1 19 James Ostell J. . . . bmse001135 1 20 Vadim Miller V. . . . bmse001135 1 21 Kim Pruitt K. D. . . bmse001135 1 22 Gregory Schuler G. D. . . bmse001135 1 23 Edwin Sequeira E. . . . bmse001135 1 24 Steven Sherry S. T. . . bmse001135 1 25 Karl Sirotkin K. . . . bmse001135 1 26 Alexandre Souvorov A. . . . bmse001135 1 27 Grigory Starchenko G. . . . bmse001135 1 28 Roman Tatusov R. L. . . bmse001135 1 29 Tatiana Tatusova T. A. . . bmse001135 1 30 Lukas Wagner L. . . . bmse001135 1 31 Eugene Yaschenko E. . . . bmse001135 1 stop_ save_ ############### # Citations # ############### save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001135 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1007/s11306-012-0490-9 _Citation.PubMed_ID PMC3651530 _Citation.Full_citation . _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_ASTM . _Citation.Journal_ISSN 1573-3882 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 558 _Citation.Page_last 563 _Citation.Year 2013 _Citation.Details . 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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Lawrence Clos L. J. II . bmse001135 2 2 M Jofre M. F. . . bmse001135 2 3 James Ellinger J. J. . . bmse001135 2 4 William Westler W. M. . . bmse001135 2 5 John Markley J. L. . . bmse001135 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001135 _Assembly.ID 1 _Assembly.Name 17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one 1 $entity_1 . . yes native no no . . . bmse001135 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_type_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.PDB_one_letter_code _Atom.PDB_strand_ID _Atom.PDB_ins_code _Atom.PDB_asym_ID _Atom.PDB_seq_ID _Atom.PDB_comp_ID _Atom.PDB_group _Atom.PDB_atom_ID _Atom.PDB_atom_type _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 BMET001135 . O22 O . . . . . . . . . bmse001135 1 2 1 1 1 1 BMET001135 . O23 O . . . . . . . . . bmse001135 1 3 1 1 1 1 BMET001135 . C16 C . . . . . . . . . bmse001135 1 4 1 1 1 1 BMET001135 . C19 C . . . . . . . . . bmse001135 1 5 1 1 1 1 BMET001135 . C18 C . . . . . . . . . bmse001135 1 6 1 1 1 1 BMET001135 . C21 C . . . . . . . . . bmse001135 1 7 1 1 1 1 BMET001135 . C20 C . . . . . . . . . bmse001135 1 8 1 1 1 1 BMET001135 . C9 C . . . . . . . . . bmse001135 1 9 1 1 1 1 BMET001135 . C11 C . . . . . . . . . bmse001135 1 10 1 1 1 1 BMET001135 . C5 C . . . . . . . . . bmse001135 1 11 1 1 1 1 BMET001135 . C7 C . . . . . . . . . bmse001135 1 12 1 1 1 1 BMET001135 . C14 C . . . . . . . . . bmse001135 1 13 1 1 1 1 BMET001135 . C4 C . . . . . . . . . bmse001135 1 14 1 1 1 1 BMET001135 . C17 C . . . . . . . . . bmse001135 1 15 1 1 1 1 BMET001135 . C10 C . . . . . . . . . bmse001135 1 16 1 1 1 1 BMET001135 . C3 C . . . . . . . . . bmse001135 1 17 1 1 1 1 BMET001135 . C2 C . . . . . . . . . bmse001135 1 18 1 1 1 1 BMET001135 . C6 C . . . . . . . . . bmse001135 1 19 1 1 1 1 BMET001135 . C8 C . . . . . . . . . bmse001135 1 20 1 1 1 1 BMET001135 . C12 C . . . . . . . . . bmse001135 1 21 1 1 1 1 BMET001135 . C13 C . . . . . . . . . bmse001135 1 22 1 1 1 1 BMET001135 . C15 C . . . . . . . . . bmse001135 1 23 1 1 1 1 BMET001135 . C1 C . . . . . . . . . bmse001135 1 24 1 1 1 1 BMET001135 . H49 H . . . . . . . . . bmse001135 1 25 1 1 1 1 BMET001135 . H51 H . . . . . . . . . bmse001135 1 26 1 1 1 1 BMET001135 . H50 H . . . . . . . . . bmse001135 1 27 1 1 1 1 BMET001135 . H42 H . . . . . . . . . bmse001135 1 28 1 1 1 1 BMET001135 . H43 H . . . . . . . . . bmse001135 1 29 1 1 1 1 BMET001135 . H46 H . . . . . . . . . bmse001135 1 30 1 1 1 1 BMET001135 . H47 H . . . . . . . . . bmse001135 1 31 1 1 1 1 BMET001135 . H35 H . . . . . . . . . bmse001135 1 32 1 1 1 1 BMET001135 . H36 H . . . . . . . . . bmse001135 1 33 1 1 1 1 BMET001135 . H38 H . . . . . . . . . bmse001135 1 34 1 1 1 1 BMET001135 . H39 H . . . . . . . . . bmse001135 1 35 1 1 1 1 BMET001135 . H33 H . . . . . . . . . bmse001135 1 36 1 1 1 1 BMET001135 . H34 H . . . . . . . . . bmse001135 1 37 1 1 1 1 BMET001135 . H44 H . . . . . . . . . bmse001135 1 38 1 1 1 1 BMET001135 . H45 H . . . . . . . . . bmse001135 1 39 1 1 1 1 BMET001135 . H30 H . . . . . . . . . bmse001135 1 40 1 1 1 1 BMET001135 . H32 H . . . . . . . . . bmse001135 1 41 1 1 1 1 BMET001135 . H31 H . . . . . . . . . bmse001135 1 42 1 1 1 1 BMET001135 . H27 H . . . . . . . . . bmse001135 1 43 1 1 1 1 BMET001135 . H29 H . . . . . . . . . bmse001135 1 44 1 1 1 1 BMET001135 . H28 H . . . . . . . . . bmse001135 1 45 1 1 1 1 BMET001135 . H37 H . . . . . . . . . bmse001135 1 46 1 1 1 1 BMET001135 . H40 H . . . . . . . . . bmse001135 1 47 1 1 1 1 BMET001135 . H41 H . . . . . . . . . bmse001135 1 48 1 1 1 1 BMET001135 . H48 H . . . . . . . . . bmse001135 1 49 1 1 1 1 BMET001135 . H26 H . . . . . . . . . bmse001135 1 50 1 1 1 1 BMET001135 . H25 H . . . . . . . . . bmse001135 1 51 1 1 1 1 BMET001135 . H24 H . . . . . . . . . bmse001135 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001135 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _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 BMET001135 _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 312.44582 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 BMET001135 $chem_comp_1 bmse001135 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 bmse001135 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _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.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _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 . . . . . . . . . . . . . bmse001135 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 bmse001135 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . bmse001135 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 bmse001135 _Chem_comp.ID BMET001135 _Chem_comp.Provenance BMRB _Chem_comp.Name 17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001135 _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all 51 _Chem_comp.Number_atoms_nh 23 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C21H28O2 _Chem_comp.Formula_weight 312.44582 _Chem_comp.Formula_mono_iso_wt_nat 312.208930136001 _Chem_comp.Formula_mono_iso_wt_13C 333.279381734001 _Chem_comp.Formula_mono_iso_wt_15N 312.208930136001 _Chem_comp.Formula_mono_iso_wt_13C_15N 333.279381734001 _Chem_comp.Image_file_name bmse001135.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name bmse001135.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 16-Dehydroprogesterone name bmse001135 BMET001135 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 CC(=O)C1=CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001135 BMET001135 CC(=O)C1=CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C SMILES_CANONICAL RDKit 2015.09.2 bmse001135 BMET001135 CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001135 BMET001135 CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C SMILES_ISOMERIC RDKit 2015.09.2 bmse001135 BMET001135 ; InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1 ; INCHI OpenBabel 2.3.2 bmse001135 BMET001135 ; InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1 ; INCHI PUBCHEM_IUPAC na bmse001135 BMET001135 ; InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1 ; INCHI RDKit 2015.09.2 bmse001135 BMET001135 O=C(C1=CCC2C3C(C4(C)C(=CC(=O)CC4)CC3)CCC21C)C SMILES RDKit 2015.09.2 bmse001135 BMET001135 O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2C(=O)C)C)C SMILES OpenBabel 2.3.2 bmse001135 BMET001135 O=C1CC[C@]2(C(=C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC=C2C(=O)C)C)C SMILES_CANONICAL OpenBabel 2.3.2 bmse001135 BMET001135 VRRHHTISESGZFN-RKFFNLMFSA-N INCHI_KEY OpenBabel 2.3.2 bmse001135 BMET001135 VRRHHTISESGZFN-RKFFNLMFSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001135 BMET001135 VRRHHTISESGZFN-RKFFNLMFSA-N INCHI_KEY RDKit 2015.09.2 bmse001135 BMET001135 InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,12,16,18-19H,4-5,7-11H2,1-3H3/t16-,18-,19-,20-,21+/m0/s1 INCHI ALATIS 1.0 bmse001135 BMET001135 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 (8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one PUBCHEM_IUPAC_CAS_NAME na na bmse001135 BMET001135 (8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one PUBCHEM_IUPAC_NAME na na bmse001135 BMET001135 (8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001135 BMET001135 (8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001135 BMET001135 (8R,9S,10R,13S,14S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001135 BMET001135 (8R,9S,10R,13S,14S)-17-ethanoyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001135 BMET001135 17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001135 BMET001135 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O22 . . . . O . . N 0 . . . . no . . . 7.9821 2.5489 . . . . . . . . . 1 . bmse001135 BMET001135 O23 . . . . O . . N 0 . . . . no . . . 2.0 -2.503 . . . . . . . . . 2 . bmse001135 BMET001135 C16 . . . . C . . R 0 . . . . no . . . 6.5271 -0.9507 . . . . . . . . . 3 . bmse001135 BMET001135 C19 . . . . C . . S 0 . . . . no . . . 5.661 -0.4507 . . . . . . . . . 4 . bmse001135 BMET001135 C18 . . . . C . . S 0 . . . . no . . . 7.3931 -0.4507 . . . . . . . . . 5 . bmse001135 BMET001135 C21 . . . . C . . S 0 . . . . no . . . 7.3931 0.5493 . . . . . . . . . 6 . bmse001135 BMET001135 C20 . . . . C . . R 0 . . . . no . . . 4.751 -0.9575 . . . . . . . . . 7 . bmse001135 BMET001135 C9 . . . . C . . N 0 . . . . no . . . 5.661 0.5493 . . . . . . . . . 8 . bmse001135 BMET001135 C11 . . . . C . . N 0 . . . . no . . . 6.5271 1.0493 . . . . . . . . . 9 . bmse001135 BMET001135 C5 . . . . C . . N 0 . . . . no . . . 6.5431 -1.9922 . . . . . . . . . 10 . bmse001135 BMET001135 C7 . . . . C . . N 0 . . . . no . . . 8.3393 -0.7554 . . . . . . . . . 11 . bmse001135 BMET001135 C14 . . . . C . . N 0 . . . . no . . . 4.743 -1.9991 . . . . . . . . . 12 . bmse001135 BMET001135 C4 . . . . C . . N 0 . . . . no . . . 5.6451 -2.52 . . . . . . . . . 13 . bmse001135 BMET001135 C17 . . . . C . . N 0 . . . . no . . . 8.3393 0.854 . . . . . . . . . 14 . bmse001135 BMET001135 C10 . . . . C . . N 0 . . . . no . . . 3.8242 -0.3935 . . . . . . . . . 15 . bmse001135 BMET001135 C3 . . . . C . . N 0 . . . . no . . . 7.3931 1.5493 . . . . . . . . . 16 . bmse001135 BMET001135 C2 . . . . C . . N 0 . . . . no . . . 4.7587 0.0424 . . . . . . . . . 17 . bmse001135 BMET001135 C6 . . . . C . . N 0 . . . . no . . . 8.9229 0.0493 . . . . . . . . . 18 . bmse001135 BMET001135 C8 . . . . C . . N 0 . . . . no . . . 2.8763 -0.9214 . . . . . . . . . 19 . bmse001135 BMET001135 C12 . . . . C . . N 0 . . . . no . . . 3.8076 -2.5489 . . . . . . . . . 20 . bmse001135 BMET001135 C13 . . . . C . . N 0 . . . . no . . . 8.65 1.8046 . . . . . . . . . 21 . bmse001135 BMET001135 C15 . . . . C . . N 0 . . . . no . . . 2.868 -2.0064 . . . . . . . . . 22 . bmse001135 BMET001135 C1 . . . . C . . N 0 . . . . no . . . 9.6285 2.0108 . . . . . . . . . 23 . bmse001135 BMET001135 H49 . . . . H . . N 0 . . . . no . . . 7.2664 -1.37 . . . . . . . . . 24 . bmse001135 BMET001135 H51 . . . . H . . N 0 . . . . no . . . 6.3972 -0.0257 . . . . . . . . . 25 . bmse001135 BMET001135 H50 . . . . H . . N 0 . . . . no . . . 7.483 -1.2959 . . . . . . . . . 26 . bmse001135 BMET001135 H42 . . . . H . . N 0 . . . . no . . . 5.449 1.1319 . . . . . . . . . 27 . bmse001135 BMET001135 H43 . . . . H . . N 0 . . . . no . . . 5.0504 0.4416 . . . . . . . . . 28 . bmse001135 BMET001135 H46 . . . . H . . N 0 . . . . no . . . 6.9256 1.5243 . . . . . . . . . 29 . bmse001135 BMET001135 H47 . . . . H . . N 0 . . . . no . . . 6.1285 1.5243 . . . . . . . . . 30 . bmse001135 BMET001135 H35 . . . . H . . N 0 . . . . no . . . 6.7612 -2.5726 . . . . . . . . . 31 . bmse001135 BMET001135 H36 . . . . H . . N 0 . . . . no . . . 7.1523 -1.8767 . . . . . . . . . 32 . bmse001135 BMET001135 H38 . . . . H . . N 0 . . . . no . . . 8.0883 -1.3223 . . . . . . . . . 33 . bmse001135 BMET001135 H39 . . . . H . . N 0 . . . . no . . . 8.8767 -1.0647 . . . . . . . . . 34 . bmse001135 BMET001135 H33 . . . . H . . N 0 . . . . no . . . 5.2478 -2.9959 . . . . . . . . . 35 . bmse001135 BMET001135 H34 . . . . H . . N 0 . . . . no . . . 6.046 -2.9928 . . . . . . . . . 36 . bmse001135 BMET001135 H44 . . . . H . . N 0 . . . . no . . . 4.2324 0.0732 . . . . . . . . . 37 . bmse001135 BMET001135 H45 . . . . H . . N 0 . . . . no . . . 3.4343 0.0886 . . . . . . . . . 38 . bmse001135 BMET001135 H30 . . . . H . . N 0 . . . . no . . . 8.0131 1.5493 . . . . . . . . . 39 . bmse001135 BMET001135 H32 . . . . H . . N 0 . . . . no . . . 7.3931 2.1693 . . . . . . . . . 40 . bmse001135 BMET001135 H31 . . . . H . . N 0 . . . . no . . . 6.7731 1.5493 . . . . . . . . . 41 . bmse001135 BMET001135 H27 . . . . H . . N 0 . . . . no . . . 5.3787 0.0377 . . . . . . . . . 42 . bmse001135 BMET001135 H29 . . . . H . . N 0 . . . . no . . . 4.7635 0.6624 . . . . . . . . . 43 . bmse001135 BMET001135 H28 . . . . H . . N 0 . . . . no . . . 4.1388 0.0472 . . . . . . . . . 44 . bmse001135 BMET001135 H37 . . . . H . . N 0 . . . . no . . . 9.5429 0.0493 . . . . . . . . . 45 . bmse001135 BMET001135 H40 . . . . H . . N 0 . . . . no . . . 2.6718 -0.3361 . . . . . . . . . 46 . bmse001135 BMET001135 H41 . . . . H . . N 0 . . . . no . . . 2.2647 -1.0228 . . . . . . . . . 47 . bmse001135 BMET001135 H48 . . . . H . . N 0 . . . . no . . . 3.81 -3.1689 . . . . . . . . . 48 . bmse001135 BMET001135 H26 . . . . H . . N 0 . . . . no . . . 9.7563 1.4041 . . . . . . . . . 49 . bmse001135 BMET001135 H25 . . . . H . . N 0 . . . . no . . . 10.2351 2.1386 . . . . . . . . . 50 . bmse001135 BMET001135 H24 . . . . H . . N 0 . . . . no . . . 9.5006 2.6174 . . . . . . . . . 51 . bmse001135 BMET001135 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 carbonyl DOUB O22 C13 no N 1 . bmse001135 BMET001135 2 carbonyl DOUB O23 C15 no N 2 . bmse001135 BMET001135 3 covalent SING C16 C19 no N 3 . bmse001135 BMET001135 4 covalent SING C16 C18 no N 4 . bmse001135 BMET001135 5 covalent SING C16 C5 no N 5 . bmse001135 BMET001135 6 covalent SING C16 H49 no N 6 . bmse001135 BMET001135 7 covalent SING C19 C20 no N 7 . bmse001135 BMET001135 8 covalent SING C19 C9 no N 8 . bmse001135 BMET001135 9 covalent SING C19 H51 no N 9 . bmse001135 BMET001135 10 covalent SING C18 C21 no N 10 . bmse001135 BMET001135 11 covalent SING C18 C7 no N 11 . bmse001135 BMET001135 12 covalent SING C18 H50 no N 12 . bmse001135 BMET001135 13 covalent SING C21 C11 no N 13 . bmse001135 BMET001135 14 covalent SING C21 C17 no N 14 . bmse001135 BMET001135 15 covalent SING C21 C3 no N 15 . bmse001135 BMET001135 16 covalent SING C20 C14 no N 16 . bmse001135 BMET001135 17 covalent SING C20 C10 no N 17 . bmse001135 BMET001135 18 covalent SING C20 C2 no N 18 . bmse001135 BMET001135 19 covalent SING C9 C11 no N 19 . bmse001135 BMET001135 20 covalent SING C9 H42 no N 20 . bmse001135 BMET001135 21 covalent SING C9 H43 no N 21 . bmse001135 BMET001135 22 covalent SING C11 H46 no N 22 . bmse001135 BMET001135 23 covalent SING C11 H47 no N 23 . bmse001135 BMET001135 24 covalent SING C5 C4 no N 24 . bmse001135 BMET001135 25 covalent SING C5 H35 no N 25 . bmse001135 BMET001135 26 covalent SING C5 H36 no N 26 . bmse001135 BMET001135 27 covalent SING C7 C6 no N 27 . bmse001135 BMET001135 28 covalent SING C7 H38 no N 28 . bmse001135 BMET001135 29 covalent SING C7 H39 no N 29 . bmse001135 BMET001135 30 covalent SING C14 C4 no N 30 . bmse001135 BMET001135 31 covalent DOUB C14 C12 no N 31 . bmse001135 BMET001135 32 covalent SING C4 H33 no N 32 . bmse001135 BMET001135 33 covalent SING C4 H34 no N 33 . bmse001135 BMET001135 34 covalent DOUB C17 C6 no N 34 . bmse001135 BMET001135 35 covalent SING C17 C13 no N 35 . bmse001135 BMET001135 36 covalent SING C10 C8 no N 36 . bmse001135 BMET001135 37 covalent SING C10 H44 no N 37 . bmse001135 BMET001135 38 covalent SING C10 H45 no N 38 . bmse001135 BMET001135 39 covalent SING C3 H30 no N 39 . bmse001135 BMET001135 40 covalent SING C3 H32 no N 40 . bmse001135 BMET001135 41 covalent SING C3 H31 no N 41 . bmse001135 BMET001135 42 covalent SING C2 H27 no N 42 . bmse001135 BMET001135 43 covalent SING C2 H29 no N 43 . bmse001135 BMET001135 44 covalent SING C2 H28 no N 44 . bmse001135 BMET001135 45 covalent SING C6 H37 no N 45 . bmse001135 BMET001135 46 covalent SING C8 C15 no N 46 . bmse001135 BMET001135 47 covalent SING C8 H40 no N 47 . bmse001135 BMET001135 48 covalent SING C8 H41 no N 48 . bmse001135 BMET001135 49 covalent SING C12 C15 no N 49 . bmse001135 BMET001135 50 covalent SING C12 H48 no N 50 . bmse001135 BMET001135 51 covalent SING C13 C1 no N 51 . bmse001135 BMET001135 52 covalent SING C1 H26 no N 52 . bmse001135 BMET001135 53 covalent SING C1 H25 no N 53 . bmse001135 BMET001135 54 covalent SING C1 H24 no N 54 . bmse001135 BMET001135 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID yes MMCD cq_01934 . . . . . . bmse001135 BMET001135 yes PubChem 101964 cid . . . . . bmse001135 BMET001135 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 bmse001135 BMET001135 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001135 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . 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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15-decahydrocyclopenta[a]phenanthren-3-one 'natural abundance' 1 $assembly_1 1 $entity_1 . solute 100 . . mM . Sigma-Aldrich 16-Dehydroprogesterone 'D4202 Aldrich' bmse001135 1 2 Chloroform-d . . . . . . solvent 100.0 . . % . . . . bmse001135 1 3 TMS . . . . . . reference 0.05 . . % . . . . bmse001135 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 bmse001135 _Sample_condition_list.ID 1 _Sample_condition_list.Details . 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 bmse001135 1 temperature 298 0.1 K bmse001135 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001135 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/overview.html bmse001135 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001135 1 'data analysis' bmse001135 1 'peak picking' bmse001135 1 processing bmse001135 1 stop_ save_ ############################ # Computer software used # ############################ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001135 _Software.ID 2 _Software.Name NMRbot _Software.Version 20140226 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM . http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001135 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001135 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001135 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 bmse001135 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with SampleJet automated sample changer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _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 bmse001135 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $kerry . . . . . . . . . . . . . . . . bmse001135 1 2 '2D 1H-1H TOCSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $kerry . . . . . . . . . . . . . . . . bmse001135 1 3 '1D 13C' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $kerry . . . . . . . . . . . . . . . . bmse001135 1 4 '1D DEPT90' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $kerry . . . . . . . . . . . . . . . . bmse001135 1 5 '1D DEPT135' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $kerry . . . . . . . . . . . . . . . . bmse001135 1 6 '2D 1H-13C HSQC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $kerry . . . . . . . . . . . . . . . . bmse001135 1 7 '2D 1H-13C HSQC SW small' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $kerry . . . . . . . . . . . . . . . . bmse001135 1 8 '2D 1H-13C HMBC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $kerry . . . . . . . . . . . . . . . . bmse001135 1 9 '2D 1H-1H COSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $kerry . . . . . . . . . . . . . . . . bmse001135 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $kerry . . . . . . . . . . . . . . . . bmse001135 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 'Time-domain (raw spectral data)' bmse001135 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001135 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001135 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'Time-domain (raw spectral data)' bmse001135 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001135 1 3 1D_13C text/directory nmr/set01 'Time-domain (raw spectral data)' bmse001135 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001135 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001135 1 4 1D_DEPT90 text/directory nmr/set01 'Time-domain (raw spectral data)' bmse001135 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001135 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001135 1 5 1D_DEPT135 text/directory nmr/set01 'Time-domain (raw spectral data)' bmse001135 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001135 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001135 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'Time-domain (raw spectral data)' bmse001135 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001135 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001135 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'Time-domain (raw spectral data)' bmse001135 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'Time-domain (raw spectral data)' bmse001135 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001135 1 9 2D_1H-1H_COSY text/directory nmr/set01 'Time-domain (raw spectral data)' bmse001135 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001135 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'Time-domain (raw spectral data)' bmse001135 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001135 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 bmse001135 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . 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.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl carbons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . bmse001135 1 H 1 TMS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . bmse001135 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 bmse001135 _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 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 . bmse001135 1 2 '2D 1H-1H TOCSY' 1 $sample_1 . bmse001135 1 3 '1D 13C' 1 $sample_1 . bmse001135 1 4 '1D DEPT90' 1 $sample_1 . bmse001135 1 5 '1D DEPT135' 1 $sample_1 . bmse001135 1 6 '2D 1H-13C HSQC' 1 $sample_1 . bmse001135 1 8 '2D 1H-13C HMBC' 1 $sample_1 . bmse001135 1 9 '2D 1H-1H COSY' 1 $sample_1 . bmse001135 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 . bmse001135 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_topspin . . bmse001135 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.Seq_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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 3 1 1 1 . BMET001135 C16 C 13 33.5974 . . 1 . . . . . . . . bmse001135 1 2 4 1 1 1 . BMET001135 C19 C 13 53.9664 . . 1 . . . . . . . . bmse001135 1 3 5 1 1 1 . BMET001135 C18 C 13 55.4258 . . 1 . . . . . . . . bmse001135 1 4 6 1 1 1 . BMET001135 C21 C 13 46.0241 . . 1 . . . . . . . . bmse001135 1 5 7 1 1 1 . BMET001135 C20 C 13 38.6977 . . 1 . . . . . . . . bmse001135 1 6 8 1 1 1 . BMET001135 C9 C 13 20.5808 . . 1 . . . . . . . . bmse001135 1 7 9 1 1 1 . BMET001135 C11 C 13 34.2159 . . 1 . . . . . . . . bmse001135 1 8 10 1 1 1 . BMET001135 C5 C 13 31.764 . . 1 . . . . . . . . bmse001135 1 9 11 1 1 1 . BMET001135 C7 C 13 31.9849 . . 1 . . . . . . . . bmse001135 1 10 12 1 1 1 . BMET001135 C14 C 13 171.0168 . . 1 . . . . . . . . bmse001135 1 11 13 1 1 1 . BMET001135 C4 C 13 32.5813 . . 1 . . . . . . . . bmse001135 1 12 14 1 1 1 . BMET001135 C17 C 13 155.0575 . . 1 . . . . . . . . bmse001135 1 13 15 1 1 1 . BMET001135 C10 C 13 33.8404 . . 1 . . . . . . . . bmse001135 1 14 16 1 1 1 . BMET001135 C3 C 13 15.6211 . . 1 . . . . . . . . bmse001135 1 15 17 1 1 1 . BMET001135 C2 C 13 17.1832 . . 1 . . . . . . . . bmse001135 1 16 18 1 1 1 . BMET001135 C6 C 13 144.0545 . . 1 . . . . . . . . bmse001135 1 17 19 1 1 1 . BMET001135 C8 C 13 35.475 . . 1 . . . . . . . . bmse001135 1 18 20 1 1 1 . BMET001135 C12 C 13 123.9809 . . 1 . . . . . . . . bmse001135 1 19 21 1 1 1 . BMET001135 C13 C 13 196.7673 . . 1 . . . . . . . . bmse001135 1 20 22 1 1 1 . BMET001135 C15 C 13 199.6012 . . 1 . . . . . . . . bmse001135 1 21 23 1 1 1 . BMET001135 C1 C 13 27.1695 . . 1 . . . . . . . . bmse001135 1 22 24 1 1 1 . BMET001135 H49 H 1 1.7639 . . 1 . . . . . . . . bmse001135 1 23 25 1 1 1 . BMET001135 H51 H 1 1.0019 . . 1 . . . . . . . . bmse001135 1 24 26 1 1 1 . BMET001135 H50 H 1 1.4228 . . 1 . . . . . . . . bmse001135 1 25 27 1 1 1 . BMET001135 H42 H 1 1.522 . . 2 . . . . . . . . bmse001135 1 26 28 1 1 1 . BMET001135 H43 H 1 1.6001 . . 2 . . . . . . . . bmse001135 1 27 29 1 1 1 . BMET001135 H46 H 1 1.3331 . . 2 . . . . . . . . bmse001135 1 28 30 1 1 1 . BMET001135 H47 H 1 2.4233 . . 2 . . . . . . . . bmse001135 1 29 31 1 1 1 . BMET001135 H35 H 1 1.1249 . . 2 . . . . . . . . bmse001135 1 30 32 1 1 1 . BMET001135 H36 H 1 1.8709 . . 2 . . . . . . . . bmse001135 1 31 33 1 1 1 . BMET001135 H38 H 1 2.0734 . . 1 . . . . . . . . bmse001135 1 32 34 1 1 1 . BMET001135 H39 H 1 2.0734 . . 1 . . . . . . . . bmse001135 1 33 35 1 1 1 . BMET001135 H33 H 1 2.3076 . . 2 . . . . . . . . bmse001135 1 34 36 1 1 1 . BMET001135 H34 H 1 2.4175 . . 2 . . . . . . . . bmse001135 1 35 37 1 1 1 . BMET001135 H44 H 1 2.3539 . . 1 . . . . . . . . bmse001135 1 36 38 1 1 1 . BMET001135 H45 H 1 2.3539 . . 1 . . . . . . . . bmse001135 1 37 39 1 1 1 . BMET001135 H30 H 1 0.9375 . . 1 . . . . . . . . bmse001135 1 38 40 1 1 1 . BMET001135 H32 H 1 0.9375 . . 1 . . . . . . . . bmse001135 1 39 41 1 1 1 . BMET001135 H31 H 1 0.9375 . . 1 . . . . . . . . bmse001135 1 40 42 1 1 1 . BMET001135 H27 H 1 1.2063 . . 1 . . . . . . . . bmse001135 1 41 43 1 1 1 . BMET001135 H29 H 1 1.2063 . . 1 . . . . . . . . bmse001135 1 42 44 1 1 1 . BMET001135 H28 H 1 1.2063 . . 1 . . . . . . . . bmse001135 1 43 45 1 1 1 . BMET001135 H37 H 1 6.709 . . 1 . . . . . . . . bmse001135 1 44 46 1 1 1 . BMET001135 H40 H 1 1.6945 . . 2 . . . . . . . . bmse001135 1 45 47 1 1 1 . BMET001135 H41 H 1 2.0242 . . 2 . . . . . . . . bmse001135 1 46 48 1 1 1 . BMET001135 H48 H 1 5.7349 . . 1 . . . . . . . . bmse001135 1 47 49 1 1 1 . BMET001135 H26 H 1 2.2671 . . 1 . . . . . . . . bmse001135 1 48 50 1 1 1 . BMET001135 H25 H 1 2.2671 . . 1 . . . . . . . . bmse001135 1 49 51 1 1 1 . BMET001135 H24 H 1 2.2671 . . 1 . . . . . . . . bmse001135 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 bmse001135 _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' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' . . 16.03 ppm . . . bmse001135 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin . . bmse001135 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . bmse001135 1 2 . . bmse001135 1 3 . . bmse001135 1 4 . . bmse001135 1 5 . . bmse001135 1 6 . . bmse001135 1 7 . . bmse001135 1 8 . . bmse001135 1 9 . . bmse001135 1 10 . . bmse001135 1 11 . . bmse001135 1 12 . . bmse001135 1 13 . . bmse001135 1 14 . . bmse001135 1 15 . . bmse001135 1 16 . . bmse001135 1 17 . . bmse001135 1 18 . . bmse001135 1 19 . . bmse001135 1 20 . . bmse001135 1 21 . . bmse001135 1 22 . . bmse001135 1 23 . . bmse001135 1 24 . . bmse001135 1 25 . . bmse001135 1 26 . . bmse001135 1 27 . . bmse001135 1 28 . . bmse001135 1 29 . . bmse001135 1 30 . . bmse001135 1 31 . . bmse001135 1 32 . . bmse001135 1 33 . . bmse001135 1 34 . . bmse001135 1 35 . . bmse001135 1 36 . . bmse001135 1 37 . . bmse001135 1 38 . . bmse001135 1 39 . . bmse001135 1 40 . . bmse001135 1 41 . . bmse001135 1 42 . . bmse001135 1 43 . . bmse001135 1 44 . . bmse001135 1 45 . . bmse001135 1 46 . . bmse001135 1 47 . . bmse001135 1 48 . . bmse001135 1 49 . . bmse001135 1 50 . . bmse001135 1 51 . . bmse001135 1 52 . . bmse001135 1 53 . . bmse001135 1 54 . . bmse001135 1 55 . . bmse001135 1 56 . . bmse001135 1 57 . . bmse001135 1 58 . . bmse001135 1 59 . . bmse001135 1 60 . . bmse001135 1 61 . . bmse001135 1 62 . . bmse001135 1 63 . . bmse001135 1 64 . . bmse001135 1 65 . . bmse001135 1 66 . . bmse001135 1 67 . . bmse001135 1 68 . . bmse001135 1 69 . . bmse001135 1 70 . . bmse001135 1 71 . . bmse001135 1 72 . . bmse001135 1 73 . . bmse001135 1 74 . . bmse001135 1 75 . . bmse001135 1 76 . . bmse001135 1 77 . . bmse001135 1 78 . . bmse001135 1 79 . . bmse001135 1 80 . . bmse001135 1 81 . . bmse001135 1 82 . . bmse001135 1 83 . . bmse001135 1 84 . . bmse001135 1 85 . . bmse001135 1 86 . . bmse001135 1 87 . . bmse001135 1 88 . . bmse001135 1 89 . . bmse001135 1 90 . . bmse001135 1 91 . . bmse001135 1 92 . . bmse001135 1 93 . . bmse001135 1 94 . . bmse001135 1 95 . . bmse001135 1 96 . . bmse001135 1 97 . . bmse001135 1 98 . . bmse001135 1 99 . . bmse001135 1 100 . . bmse001135 1 101 . . bmse001135 1 102 . . bmse001135 1 103 . . bmse001135 1 104 . . bmse001135 1 105 . . bmse001135 1 106 . . bmse001135 1 107 . . bmse001135 1 108 . . bmse001135 1 109 . . bmse001135 1 110 . . bmse001135 1 111 . . bmse001135 1 112 . . bmse001135 1 113 . . bmse001135 1 114 . . bmse001135 1 115 . . bmse001135 1 116 . . bmse001135 1 117 . . bmse001135 1 118 . . bmse001135 1 119 . . bmse001135 1 120 . . bmse001135 1 121 . . bmse001135 1 122 . . bmse001135 1 123 . . bmse001135 1 124 . . bmse001135 1 125 . . bmse001135 1 126 . . bmse001135 1 127 . . bmse001135 1 128 . . bmse001135 1 129 . . bmse001135 1 130 . . bmse001135 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1123.73 . 'relative height' bmse001135 1 2 1332.83 . 'relative height' bmse001135 1 3 1297.27 . 'relative height' bmse001135 1 4 1073.36 . 'relative height' bmse001135 1 5 1612.66 . 'relative height' bmse001135 1 6 28.44 . 'relative height' bmse001135 1 7 28.40 . 'relative height' bmse001135 1 8 218.52 . 'relative height' bmse001135 1 9 241.46 . 'relative height' bmse001135 1 10 518.80 . 'relative height' bmse001135 1 11 306.75 . 'relative height' bmse001135 1 12 451.77 . 'relative height' bmse001135 1 13 987.79 . 'relative height' bmse001135 1 14 981.56 . 'relative height' bmse001135 1 15 1311.29 . 'relative height' bmse001135 1 16 1221.58 . 'relative height' bmse001135 1 17 792.64 . 'relative height' bmse001135 1 18 1163.09 . 'relative height' bmse001135 1 19 911.34 . 'relative height' bmse001135 1 20 603.93 . 'relative height' bmse001135 1 21 1067.71 . 'relative height' bmse001135 1 22 785.59 . 'relative height' bmse001135 1 23 542.77 . 'relative height' bmse001135 1 24 1197.26 . 'relative height' bmse001135 1 25 894.80 . 'relative height' bmse001135 1 26 606.68 . 'relative height' bmse001135 1 27 545.03 . 'relative height' bmse001135 1 28 347.66 . 'relative height' bmse001135 1 29 1393.75 . 'relative height' bmse001135 1 30 1429.48 . 'relative height' bmse001135 1 31 1161.80 . 'relative height' bmse001135 1 32 690.32 . 'relative height' bmse001135 1 33 426.35 . 'relative height' bmse001135 1 34 488.52 . 'relative height' bmse001135 1 35 471.31 . 'relative height' bmse001135 1 36 414.21 . 'relative height' bmse001135 1 37 17174.92 . 'relative height' bmse001135 1 38 37.56 . 'relative height' bmse001135 1 39 92.18 . 'relative height' bmse001135 1 40 674.82 . 'relative height' bmse001135 1 41 666.85 . 'relative height' bmse001135 1 42 715.36 . 'relative height' bmse001135 1 43 733.09 . 'relative height' bmse001135 1 44 548.82 . 'relative height' bmse001135 1 45 508.25 . 'relative height' bmse001135 1 46 1019.87 . 'relative height' bmse001135 1 47 760.57 . 'relative height' bmse001135 1 48 621.09 . 'relative height' bmse001135 1 49 539.91 . 'relative height' bmse001135 1 50 507.00 . 'relative height' bmse001135 1 51 582.03 . 'relative height' bmse001135 1 52 660.19 . 'relative height' bmse001135 1 53 590.12 . 'relative height' bmse001135 1 54 482.60 . 'relative height' bmse001135 1 55 247.66 . 'relative height' bmse001135 1 56 369.33 . 'relative height' bmse001135 1 57 494.09 . 'relative height' bmse001135 1 58 371.17 . 'relative height' bmse001135 1 59 339.64 . 'relative height' bmse001135 1 60 335.28 . 'relative height' bmse001135 1 61 411.57 . 'relative height' bmse001135 1 62 526.01 . 'relative height' bmse001135 1 63 379.12 . 'relative height' bmse001135 1 64 272.79 . 'relative height' bmse001135 1 65 209.70 . 'relative height' bmse001135 1 66 180.63 . 'relative height' bmse001135 1 67 569.05 . 'relative height' bmse001135 1 68 979.34 . 'relative height' bmse001135 1 69 607.68 . 'relative height' bmse001135 1 70 527.97 . 'relative height' bmse001135 1 71 493.07 . 'relative height' bmse001135 1 72 431.87 . 'relative height' bmse001135 1 73 631.28 . 'relative height' bmse001135 1 74 611.84 . 'relative height' bmse001135 1 75 333.12 . 'relative height' bmse001135 1 76 303.66 . 'relative height' bmse001135 1 77 148.61 . 'relative height' bmse001135 1 78 184.70 . 'relative height' bmse001135 1 79 328.32 . 'relative height' bmse001135 1 80 345.66 . 'relative height' bmse001135 1 81 238.37 . 'relative height' bmse001135 1 82 360.59 . 'relative height' bmse001135 1 83 388.85 . 'relative height' bmse001135 1 84 648.32 . 'relative height' bmse001135 1 85 622.08 . 'relative height' bmse001135 1 86 389.68 . 'relative height' bmse001135 1 87 302.15 . 'relative height' bmse001135 1 88 272.47 . 'relative height' bmse001135 1 89 282.14 . 'relative height' bmse001135 1 90 586.03 . 'relative height' bmse001135 1 91 591.15 . 'relative height' bmse001135 1 92 418.45 . 'relative height' bmse001135 1 93 429.21 . 'relative height' bmse001135 1 94 220.59 . 'relative height' bmse001135 1 95 205.38 . 'relative height' bmse001135 1 96 450.58 . 'relative height' bmse001135 1 97 462.12 . 'relative height' bmse001135 1 98 750.54 . 'relative height' bmse001135 1 99 718.49 . 'relative height' bmse001135 1 100 393.31 . 'relative height' bmse001135 1 101 357.59 . 'relative height' bmse001135 1 102 427.72 . 'relative height' bmse001135 1 103 415.85 . 'relative height' bmse001135 1 104 772.28 . 'relative height' bmse001135 1 105 684.16 . 'relative height' bmse001135 1 106 351.79 . 'relative height' bmse001135 1 107 295.61 . 'relative height' bmse001135 1 108 50.16 . 'relative height' bmse001135 1 109 92.75 . 'relative height' bmse001135 1 110 62.46 . 'relative height' bmse001135 1 111 11302.66 . 'relative height' bmse001135 1 112 58.85 . 'relative height' bmse001135 1 113 248.09 . 'relative height' bmse001135 1 114 270.66 . 'relative height' bmse001135 1 115 455.82 . 'relative height' bmse001135 1 116 444.91 . 'relative height' bmse001135 1 117 415.89 . 'relative height' bmse001135 1 118 402.36 . 'relative height' bmse001135 1 119 232.33 . 'relative height' bmse001135 1 120 229.99 . 'relative height' bmse001135 1 121 63.19 . 'relative height' bmse001135 1 122 417.59 . 'relative height' bmse001135 1 123 410.36 . 'relative height' bmse001135 1 124 492.19 . 'relative height' bmse001135 1 125 532.04 . 'relative height' bmse001135 1 126 495.63 . 'relative height' bmse001135 1 127 456.76 . 'relative height' bmse001135 1 128 401.45 . 'relative height' bmse001135 1 129 356.95 . 'relative height' bmse001135 1 130 11631.67 . 'relative height' bmse001135 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 6.7167 . . . . . . . . . . . bmse001135 1 2 1 6.7130 . . . . . . . . . . . bmse001135 1 3 1 6.7100 . . . . . . . . . . . bmse001135 1 4 1 6.7063 . . . . . . . . . . . bmse001135 1 5 1 5.7382 . . . . . . . . . . . bmse001135 1 6 1 4.1297 . . . . . . . . . . . bmse001135 1 7 1 4.1153 . . . . . . . . . . . bmse001135 1 8 1 2.4760 . . . . . . . . . . . bmse001135 1 9 1 2.4723 . . . . . . . . . . . bmse001135 1 10 1 2.4659 . . . . . . . . . . . bmse001135 1 11 1 2.4616 . . . . . . . . . . . bmse001135 1 12 1 2.4560 . . . . . . . . . . . bmse001135 1 13 1 2.4463 . . . . . . . . . . . bmse001135 1 14 1 2.4428 . . . . . . . . . . . bmse001135 1 15 1 2.4369 . . . . . . . . . . . bmse001135 1 16 1 2.4325 . . . . . . . . . . . bmse001135 1 17 1 2.4261 . . . . . . . . . . . bmse001135 1 18 1 2.4220 . . . . . . . . . . . bmse001135 1 19 1 2.4160 . . . . . . . . . . . bmse001135 1 20 1 2.4111 . . . . . . . . . . . bmse001135 1 21 1 2.4035 . . . . . . . . . . . bmse001135 1 22 1 2.3933 . . . . . . . . . . . bmse001135 1 23 1 2.3709 . . . . . . . . . . . bmse001135 1 24 1 2.3646 . . . . . . . . . . . bmse001135 1 25 1 2.3573 . . . . . . . . . . . bmse001135 1 26 1 2.3519 . . . . . . . . . . . bmse001135 1 27 1 2.3449 . . . . . . . . . . . bmse001135 1 28 1 2.3368 . . . . . . . . . . . bmse001135 1 29 1 2.3304 . . . . . . . . . . . bmse001135 1 30 1 2.3241 . . . . . . . . . . . bmse001135 1 31 1 2.3174 . . . . . . . . . . . bmse001135 1 32 1 2.3109 . . . . . . . . . . . bmse001135 1 33 1 2.3001 . . . . . . . . . . . bmse001135 1 34 1 2.2952 . . . . . . . . . . . bmse001135 1 35 1 2.2918 . . . . . . . . . . . bmse001135 1 36 1 2.2867 . . . . . . . . . . . bmse001135 1 37 1 2.2698 . . . . . . . . . . . bmse001135 1 38 1 2.1780 . . . . . . . . . . . bmse001135 1 39 1 2.1408 . . . . . . . . . . . bmse001135 1 40 1 2.1094 . . . . . . . . . . . bmse001135 1 41 1 2.1058 . . . . . . . . . . . bmse001135 1 42 1 2.0853 . . . . . . . . . . . bmse001135 1 43 1 2.0816 . . . . . . . . . . . bmse001135 1 44 1 2.0754 . . . . . . . . . . . bmse001135 1 45 1 2.0717 . . . . . . . . . . . bmse001135 1 46 1 2.0509 . . . . . . . . . . . bmse001135 1 47 1 2.0477 . . . . . . . . . . . bmse001135 1 48 1 2.0442 . . . . . . . . . . . bmse001135 1 49 1 2.0405 . . . . . . . . . . . bmse001135 1 50 1 2.0343 . . . . . . . . . . . bmse001135 1 51 1 2.0236 . . . . . . . . . . . bmse001135 1 52 1 2.0173 . . . . . . . . . . . bmse001135 1 53 1 2.0136 . . . . . . . . . . . bmse001135 1 54 1 2.0073 . . . . . . . . . . . bmse001135 1 55 1 1.9024 . . . . . . . . . . . bmse001135 1 56 1 1.8958 . . . . . . . . . . . bmse001135 1 57 1 1.8912 . . . . . . . . . . . bmse001135 1 58 1 1.8853 . . . . . . . . . . . bmse001135 1 59 1 1.8797 . . . . . . . . . . . bmse001135 1 60 1 1.8774 . . . . . . . . . . . bmse001135 1 61 1 1.8703 . . . . . . . . . . . bmse001135 1 62 1 1.8658 . . . . . . . . . . . bmse001135 1 63 1 1.8598 . . . . . . . . . . . bmse001135 1 64 1 1.8547 . . . . . . . . . . . bmse001135 1 65 1 1.8043 . . . . . . . . . . . bmse001135 1 66 1 1.7973 . . . . . . . . . . . bmse001135 1 67 1 1.7816 . . . . . . . . . . . bmse001135 1 68 1 1.7702 . . . . . . . . . . . bmse001135 1 69 1 1.7598 . . . . . . . . . . . bmse001135 1 70 1 1.7530 . . . . . . . . . . . bmse001135 1 71 1 1.7342 . . . . . . . . . . . bmse001135 1 72 1 1.7243 . . . . . . . . . . . bmse001135 1 73 1 1.7060 . . . . . . . . . . . bmse001135 1 74 1 1.6964 . . . . . . . . . . . bmse001135 1 75 1 1.6780 . . . . . . . . . . . bmse001135 1 76 1 1.6684 . . . . . . . . . . . bmse001135 1 77 1 1.6474 . . . . . . . . . . . bmse001135 1 78 1 1.6421 . . . . . . . . . . . bmse001135 1 79 1 1.6376 . . . . . . . . . . . bmse001135 1 80 1 1.6325 . . . . . . . . . . . bmse001135 1 81 1 1.6282 . . . . . . . . . . . bmse001135 1 82 1 1.6198 . . . . . . . . . . . bmse001135 1 83 1 1.6143 . . . . . . . . . . . bmse001135 1 84 1 1.6098 . . . . . . . . . . . bmse001135 1 85 1 1.6048 . . . . . . . . . . . bmse001135 1 86 1 1.6005 . . . . . . . . . . . bmse001135 1 87 1 1.5954 . . . . . . . . . . . bmse001135 1 88 1 1.5811 . . . . . . . . . . . bmse001135 1 89 1 1.5720 . . . . . . . . . . . bmse001135 1 90 1 1.5560 . . . . . . . . . . . bmse001135 1 91 1 1.5470 . . . . . . . . . . . bmse001135 1 92 1 1.5307 . . . . . . . . . . . bmse001135 1 93 1 1.5216 . . . . . . . . . . . bmse001135 1 94 1 1.5032 . . . . . . . . . . . bmse001135 1 95 1 1.4942 . . . . . . . . . . . bmse001135 1 96 1 1.4556 . . . . . . . . . . . bmse001135 1 97 1 1.4425 . . . . . . . . . . . bmse001135 1 98 1 1.4322 . . . . . . . . . . . bmse001135 1 99 1 1.4192 . . . . . . . . . . . bmse001135 1 100 1 1.4089 . . . . . . . . . . . bmse001135 1 101 1 1.3958 . . . . . . . . . . . bmse001135 1 102 1 1.3659 . . . . . . . . . . . bmse001135 1 103 1 1.3563 . . . . . . . . . . . bmse001135 1 104 1 1.3404 . . . . . . . . . . . bmse001135 1 105 1 1.3307 . . . . . . . . . . . bmse001135 1 106 1 1.3149 . . . . . . . . . . . bmse001135 1 107 1 1.3052 . . . . . . . . . . . bmse001135 1 108 1 1.2763 . . . . . . . . . . . bmse001135 1 109 1 1.2620 . . . . . . . . . . . bmse001135 1 110 1 1.2478 . . . . . . . . . . . bmse001135 1 111 1 1.2177 . . . . . . . . . . . bmse001135 1 112 1 1.1945 . . . . . . . . . . . bmse001135 1 113 1 1.1700 . . . . . . . . . . . bmse001135 1 114 1 1.1614 . . . . . . . . . . . bmse001135 1 115 1 1.1445 . . . . . . . . . . . bmse001135 1 116 1 1.1369 . . . . . . . . . . . bmse001135 1 117 1 1.1181 . . . . . . . . . . . bmse001135 1 118 1 1.1100 . . . . . . . . . . . bmse001135 1 119 1 1.0933 . . . . . . . . . . . bmse001135 1 120 1 1.0846 . . . . . . . . . . . bmse001135 1 121 1 1.0669 . . . . . . . . . . . bmse001135 1 122 1 1.0338 . . . . . . . . . . . bmse001135 1 123 1 1.0242 . . . . . . . . . . . bmse001135 1 124 1 1.0125 . . . . . . . . . . . bmse001135 1 125 1 1.0095 . . . . . . . . . . . bmse001135 1 126 1 1.0030 . . . . . . . . . . . bmse001135 1 127 1 1.0000 . . . . . . . . . . . bmse001135 1 128 1 0.9883 . . . . . . . . . . . bmse001135 1 129 1 0.9786 . . . . . . . . . . . bmse001135 1 130 1 0.9426 . . . . . . . . . . . bmse001135 1 stop_ save_ ######################### # Spectral peak lists # ######################### 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 bmse001135 _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' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' . . 236.77 ppm . . . bmse001135 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin . . bmse001135 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . bmse001135 3 2 . . bmse001135 3 3 . . bmse001135 3 4 . . bmse001135 3 5 . . bmse001135 3 6 . . bmse001135 3 7 . . bmse001135 3 8 . . bmse001135 3 9 . . bmse001135 3 10 . . bmse001135 3 11 . . bmse001135 3 12 . . bmse001135 3 13 . . bmse001135 3 14 . . bmse001135 3 15 . . bmse001135 3 16 . . bmse001135 3 17 . . bmse001135 3 18 . . bmse001135 3 19 . . bmse001135 3 20 . . bmse001135 3 21 . . bmse001135 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 2.02 . 'relative height' bmse001135 3 2 1.35 . 'relative height' bmse001135 3 3 1.41 . 'relative height' bmse001135 3 4 3.01 . 'relative height' bmse001135 3 5 2.95 . 'relative height' bmse001135 3 6 4.35 . 'relative height' bmse001135 3 7 2.39 . 'relative height' bmse001135 3 8 3.31 . 'relative height' bmse001135 3 9 4.58 . 'relative height' bmse001135 3 10 1.99 . 'relative height' bmse001135 3 11 3.87 . 'relative height' bmse001135 3 12 4.50 . 'relative height' bmse001135 3 13 3.92 . 'relative height' bmse001135 3 14 4.99 . 'relative height' bmse001135 3 15 4.19 . 'relative height' bmse001135 3 16 4.38 . 'relative height' bmse001135 3 17 4.08 . 'relative height' bmse001135 3 18 4.30 . 'relative height' bmse001135 3 19 2.54 . 'relative height' bmse001135 3 20 3.90 . 'relative height' bmse001135 3 21 5.28 . 'relative height' bmse001135 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 199.6012 . . . . . . . . . . . bmse001135 3 2 1 196.7673 . . . . . . . . . . . bmse001135 3 3 1 171.0168 . . . . . . . . . . . bmse001135 3 4 1 155.0575 . . . . . . . . . . . bmse001135 3 5 1 144.2386 . . . . . . . . . . . bmse001135 3 6 1 123.9617 . . . . . . . . . . . bmse001135 3 7 1 55.6170 . . . . . . . . . . . bmse001135 3 8 1 54.0244 . . . . . . . . . . . bmse001135 3 9 1 46.0241 . . . . . . . . . . . bmse001135 3 10 1 38.6977 . . . . . . . . . . . bmse001135 3 11 1 35.5019 . . . . . . . . . . . bmse001135 3 12 1 34.4038 . . . . . . . . . . . bmse001135 3 13 1 33.9273 . . . . . . . . . . . bmse001135 3 14 1 33.7896 . . . . . . . . . . . bmse001135 3 15 1 32.6841 . . . . . . . . . . . bmse001135 3 16 1 32.0914 . . . . . . . . . . . bmse001135 3 17 1 31.7660 . . . . . . . . . . . bmse001135 3 18 1 27.1268 . . . . . . . . . . . bmse001135 3 19 1 20.6993 . . . . . . . . . . . bmse001135 3 20 1 17.1690 . . . . . . . . . . . bmse001135 3 21 1 15.7812 . . . . . . . . . . . bmse001135 3 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Contribution_fractional_val _Assigned_spectral_transition.Peak_ID _Assigned_spectral_transition.Set_ID _Assigned_spectral_transition.Magnetization_linkage_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.Figure_of_merit _Assigned_spectral_transition.Resonance_ID _Assigned_spectral_transition.Details _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 . . . . 22 199.6012 1 20 1 1 1 BMET001135 C15 . . . bmse001135 3 10 1 . . . . 7 38.6977 1 5 1 1 1 BMET001135 C20 . . . bmse001135 3 11 1 . . . . 19 35.5019 1 17 1 1 1 BMET001135 C8 . . . bmse001135 3 12 1 . . . . 9 34.4038 1 7 1 1 1 BMET001135 C11 . . . bmse001135 3 13 1 . . . . 15 33.9273 1 13 1 1 1 BMET001135 C10 . . . bmse001135 3 14 1 . . . . 3 33.7896 1 1 1 1 1 BMET001135 C16 . . . bmse001135 3 15 1 . . . . 13 32.6841 1 11 1 1 1 BMET001135 C4 . . . bmse001135 3 16 1 . . . . 11 32.0914 1 9 1 1 1 BMET001135 C7 . . . bmse001135 3 17 1 . . . . 10 31.7660 1 8 1 1 1 BMET001135 C5 . . . bmse001135 3 18 1 . . . . 23 27.1268 1 21 1 1 1 BMET001135 C1 . . . bmse001135 3 19 1 . . . . 8 20.6993 1 6 1 1 1 BMET001135 C9 . . . bmse001135 3 2 1 . . . . 21 196.7673 1 19 1 1 1 BMET001135 C13 . . . bmse001135 3 20 1 . . . . 17 17.1690 1 15 1 1 1 BMET001135 C2 . . . bmse001135 3 21 1 . . . . 16 15.7812 1 14 1 1 1 BMET001135 C3 . . . bmse001135 3 3 1 . . . . 12 171.0168 1 10 1 1 1 BMET001135 C14 . . . bmse001135 3 4 1 . . . . 14 155.0575 1 12 1 1 1 BMET001135 C17 . . . bmse001135 3 5 1 . . . . 18 144.2386 1 16 1 1 1 BMET001135 C6 . . . bmse001135 3 6 1 . . . . 20 123.9617 1 18 1 1 1 BMET001135 C12 . . . bmse001135 3 7 1 . . . . 5 55.6170 1 3 1 1 1 BMET001135 C18 . . . bmse001135 3 8 1 . . . . 4 54.0244 1 2 1 1 1 BMET001135 C19 . . . bmse001135 3 9 1 . . . . 6 46.0241 1 4 1 1 1 BMET001135 C21 . . . bmse001135 3 stop_ save_ ######################### # Spectral peak lists # ######################### 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 bmse001135 _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' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' . . 236.77 ppm . . . bmse001135 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin . . bmse001135 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . bmse001135 4 2 . . bmse001135 4 3 . . bmse001135 4 4 . . bmse001135 4 5 . . bmse001135 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 8.98 . 'relative height' bmse001135 4 2 15.00 . 'relative height' bmse001135 4 3 13.68 . 'relative height' bmse001135 4 4 9.88 . 'relative height' bmse001135 4 5 6.21 . 'relative height' bmse001135 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 144.2302 . . . . . . . . . . . bmse001135 4 2 1 123.9523 . . . . . . . . . . . bmse001135 4 3 1 55.6115 . . . . . . . . . . . bmse001135 4 4 1 54.0213 . . . . . . . . . . . bmse001135 4 5 1 33.7822 . . . . . . . . . . . bmse001135 4 stop_ save_ ######################### # Spectral peak lists # ######################### 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 bmse001135 _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' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' . . 236.77 ppm . . . bmse001135 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin . . bmse001135 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . bmse001135 5 2 . . bmse001135 5 3 . . bmse001135 5 4 . . bmse001135 5 5 . . bmse001135 5 6 . . bmse001135 5 7 . . bmse001135 5 8 . . bmse001135 5 9 . . bmse001135 5 10 . . bmse001135 5 11 . . bmse001135 5 12 . . bmse001135 5 13 . . bmse001135 5 14 . . bmse001135 5 15 . . bmse001135 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 7.59 . 'relative height' bmse001135 5 2 13.27 . 'relative height' bmse001135 5 3 11.91 . 'relative height' bmse001135 5 4 8.41 . 'relative height' bmse001135 5 5 -15.00 . 'relative height' bmse001135 5 6 -14.85 . 'relative height' bmse001135 5 7 -8.15 . 'relative height' bmse001135 5 8 5.66 . 'relative height' bmse001135 5 9 -8.60 . 'relative height' bmse001135 5 10 -10.12 . 'relative height' bmse001135 5 11 -14.12 . 'relative height' bmse001135 5 12 6.21 . 'relative height' bmse001135 5 13 -12.60 . 'relative height' bmse001135 5 14 9.63 . 'relative height' bmse001135 5 15 11.18 . 'relative height' bmse001135 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 144.2430 . . . . . . . . . . . bmse001135 5 2 1 123.9648 . . . . . . . . . . . bmse001135 5 3 1 55.6239 . . . . . . . . . . . bmse001135 5 4 1 54.0338 . . . . . . . . . . . bmse001135 5 5 1 35.5051 . . . . . . . . . . . bmse001135 5 6 1 34.4067 . . . . . . . . . . . bmse001135 5 7 1 33.9348 . . . . . . . . . . . bmse001135 5 8 1 33.7944 . . . . . . . . . . . bmse001135 5 9 1 32.6885 . . . . . . . . . . . bmse001135 5 10 1 32.0948 . . . . . . . . . . . bmse001135 5 11 1 31.7690 . . . . . . . . . . . bmse001135 5 12 1 27.1322 . . . . . . . . . . . bmse001135 5 13 1 20.7052 . . . . . . . . . . . bmse001135 5 14 1 17.1782 . . . . . . . . . . . bmse001135 5 15 1 15.7843 . . . . . . . . . . . bmse001135 5 stop_ save_ ######################### # Spectral peak lists # ######################### 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 bmse001135 _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' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' . . 165.64 ppm . . . bmse001135 6 2 H 1 'Full H' . . 12.99 ppm . . . bmse001135 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin . . bmse001135 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . bmse001135 6 2 . . bmse001135 6 3 . . bmse001135 6 4 . . bmse001135 6 5 . . bmse001135 6 6 . . bmse001135 6 7 . . bmse001135 6 8 . . bmse001135 6 9 . . bmse001135 6 10 . . bmse001135 6 11 . . bmse001135 6 12 . . bmse001135 6 13 . . bmse001135 6 14 . . bmse001135 6 15 . . bmse001135 6 16 . . bmse001135 6 17 . . bmse001135 6 18 . . bmse001135 6 19 . . bmse001135 6 20 . . bmse001135 6 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 111440.11 . 'absolute height' bmse001135 6 2 148650.60 . 'absolute height' bmse001135 6 3 84639.13 . 'absolute height' bmse001135 6 4 118364.11 . 'absolute height' bmse001135 6 5 104814.38 . 'absolute height' bmse001135 6 6 135259.93 . 'absolute height' bmse001135 6 7 92120.65 . 'absolute height' bmse001135 6 8 88804.70 . 'absolute height' bmse001135 6 9 74781.18 . 'absolute height' bmse001135 6 10 116221.45 . 'absolute height' bmse001135 6 11 96622.68 . 'absolute height' bmse001135 6 12 142156.39 . 'absolute height' bmse001135 6 13 98174.17 . 'absolute height' bmse001135 6 14 140902.19 . 'absolute height' bmse001135 6 15 114570.97 . 'absolute height' bmse001135 6 16 413275.66 . 'absolute height' bmse001135 6 17 57861.50 . 'absolute height' bmse001135 6 18 109024.40 . 'absolute height' bmse001135 6 19 523853.51 . 'absolute height' bmse001135 6 20 505822.22 . 'absolute height' bmse001135 6 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 144.0545 . . . . . . . . . . . bmse001135 6 1 2 6.7090 . . . . . . . . . . . bmse001135 6 2 1 123.9809 . . . . . . . . . . . bmse001135 6 2 2 5.7349 . . . . . . . . . . . bmse001135 6 3 1 55.4258 . . . . . . . . . . . bmse001135 6 3 2 1.4228 . . . . . . . . . . . bmse001135 6 4 1 53.9664 . . . . . . . . . . . bmse001135 6 4 2 1.0019 . . . . . . . . . . . bmse001135 6 5 1 35.4750 . . . . . . . . . . . bmse001135 6 5 2 1.6945 . . . . . . . . . . . bmse001135 6 6 1 35.4529 . . . . . . . . . . . bmse001135 6 6 2 2.0242 . . . . . . . . . . . bmse001135 6 7 1 33.5974 . . . . . . . . . . . bmse001135 6 7 2 1.7639 . . . . . . . . . . . bmse001135 6 8 1 34.2159 . . . . . . . . . . . bmse001135 6 8 2 1.3331 . . . . . . . . . . . bmse001135 6 9 1 31.7640 . . . . . . . . . . . bmse001135 6 9 2 1.1249 . . . . . . . . . . . bmse001135 6 10 1 31.7640 . . . . . . . . . . . bmse001135 6 10 2 1.8709 . . . . . . . . . . . bmse001135 6 11 1 31.9849 . . . . . . . . . . . bmse001135 6 11 2 2.0734 . . . . . . . . . . . bmse001135 6 12 1 32.5813 . . . . . . . . . . . bmse001135 6 12 2 2.3076 . . . . . . . . . . . bmse001135 6 13 1 32.5592 . . . . . . . . . . . bmse001135 6 13 2 2.4175 . . . . . . . . . . . bmse001135 6 14 1 34.2159 . . . . . . . . . . . bmse001135 6 14 2 2.4233 . . . . . . . . . . . bmse001135 6 15 1 33.8404 . . . . . . . . . . . bmse001135 6 15 2 2.3539 . . . . . . . . . . . bmse001135 6 16 1 27.1695 . . . . . . . . . . . bmse001135 6 16 2 2.2671 . . . . . . . . . . . bmse001135 6 17 1 20.5027 . . . . . . . . . . . bmse001135 6 17 2 1.5220 . . . . . . . . . . . bmse001135 6 18 1 20.5808 . . . . . . . . . . . bmse001135 6 18 2 1.6001 . . . . . . . . . . . bmse001135 6 19 1 17.1832 . . . . . . . . . . . bmse001135 6 19 2 1.2063 . . . . . . . . . . . bmse001135 6 20 1 15.6211 . . . . . . . . . . . bmse001135 6 20 2 0.9375 . . . . . . . . . . . bmse001135 6 stop_ save_