data_bmse001187 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001187 _Entry.Title ; 5-hydroxy-2-methylnaphthalene-1,4-dione ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2016-06-24 _Entry.Accession_date 2016-06-24 _Entry.Last_release_date 2016-06-24 _Entry.Original_release_date 2016-06-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.92 _Entry.Original_NMR_STAR_version 3.1.1.92 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001187 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. . . bmse001187 2 Lawrence Clos L. J. II bmse001187 3 Christopher Stancic C. . . bmse001187 4 Mark Anderson M. E. . bmse001187 5 John Markley J. L. . bmse001187 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 bmse001187 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001187 spectral_peak_list 5 bmse001187 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 11 bmse001187 '1H chemical shifts' 7 bmse001187 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 . . 2016-06-24 . original BMRB . bmse001187 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001187 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001187 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001187 _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. bmse001187 1 2 Tanya Barrett T. . bmse001187 1 3 Dennis Benson D. A. bmse001187 1 4 Stephen Bryant S. H. bmse001187 1 5 Kathi Canese K. . bmse001187 1 6 Vyacheslav Chetvenin V. . bmse001187 1 7 Deanna Church D. M. bmse001187 1 8 Michael DiCuccio M. . bmse001187 1 9 Ron Edgar R. . bmse001187 1 10 Scott Federhen S. . bmse001187 1 11 Lewis Geer L. Y. bmse001187 1 13 Yuri Kapustin Y. . bmse001187 1 14 Oleg Khovayko O. . bmse001187 1 15 David Landsman D. . bmse001187 1 16 David Lipman D. J. bmse001187 1 17 Thomas Madden T. L. bmse001187 1 18 Donna Maglott D. R. bmse001187 1 19 James Ostell J. . bmse001187 1 20 Vadim Miller V. . bmse001187 1 21 Kim Pruitt K. D. bmse001187 1 22 Gregory Schuler G. D. bmse001187 1 23 Edwin Sequeira E. . bmse001187 1 24 Steven Sherry S. T. bmse001187 1 25 Karl Sirotkin K. . bmse001187 1 26 Alexandre Souvorov A. . bmse001187 1 27 Grigory Starchenko G. . bmse001187 1 28 Roman Tatusov R. L. bmse001187 1 29 Tatiana Tatusova T. A. bmse001187 1 30 Lukas Wagner L. . bmse001187 1 31 Eugene Yaschenko E. . bmse001187 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001187 _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 bmse001187 2 2 M Jofre M. F. . bmse001187 2 3 James Ellinger J. J. . bmse001187 2 4 William Westler W. M. . bmse001187 2 5 John Markley J. L. . bmse001187 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001187 _Assembly.ID 1 _Assembly.Name 5-hydroxy-2-methylnaphthalene-1,4-dione _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 5-hydroxy-2-methylnaphthalene-1,4-dione 1 $entity_1 yes native no no bmse001187 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 BMET001187 O14 O bmse001187 1 2 1 1 1 1 BMET001187 O13 O bmse001187 1 3 1 1 1 1 BMET001187 O12 O bmse001187 1 4 1 1 1 1 BMET001187 C10 C bmse001187 1 5 1 1 1 1 BMET001187 C7 C bmse001187 1 6 1 1 1 1 BMET001187 C11 C bmse001187 1 7 1 1 1 1 BMET001187 C9 C bmse001187 1 8 1 1 1 1 BMET001187 C8 C bmse001187 1 9 1 1 1 1 BMET001187 C6 C bmse001187 1 10 1 1 1 1 BMET001187 C5 C bmse001187 1 11 1 1 1 1 BMET001187 C3 C bmse001187 1 12 1 1 1 1 BMET001187 C4 C bmse001187 1 13 1 1 1 1 BMET001187 C2 C bmse001187 1 14 1 1 1 1 BMET001187 C1 C bmse001187 1 15 1 1 1 1 BMET001187 H22 H bmse001187 1 16 1 1 1 1 BMET001187 H21 H bmse001187 1 17 1 1 1 1 BMET001187 H19 H bmse001187 1 18 1 1 1 1 BMET001187 H20 H bmse001187 1 19 1 1 1 1 BMET001187 H18 H bmse001187 1 20 1 1 1 1 BMET001187 H15 H bmse001187 1 21 1 1 1 1 BMET001187 H17 H bmse001187 1 22 1 1 1 1 BMET001187 H16 H bmse001187 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001187 _Entity.ID 1 _Entity.Name 5-hydroxy-2-methylnaphthalene-1,4-dione _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 BMET001187 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 188.17942 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 BMET001187 $chem_comp_1 bmse001187 1 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 BMET001187 O14 bmse001187 1 2 1 BMET001187 O13 bmse001187 1 3 1 BMET001187 O12 bmse001187 1 4 1 BMET001187 C10 bmse001187 1 5 1 BMET001187 C7 bmse001187 1 6 1 BMET001187 C11 bmse001187 1 7 1 BMET001187 C9 bmse001187 1 8 1 BMET001187 C8 bmse001187 1 9 1 BMET001187 C6 bmse001187 1 10 1 BMET001187 C5 bmse001187 1 11 1 BMET001187 C3 bmse001187 1 12 1 BMET001187 C4 bmse001187 1 13 1 BMET001187 C2 bmse001187 1 14 1 BMET001187 C1 bmse001187 1 15 1 BMET001187 H22 bmse001187 1 16 1 BMET001187 H21 bmse001187 1 17 1 BMET001187 H19 bmse001187 1 18 1 BMET001187 H20 bmse001187 1 19 1 BMET001187 H18 bmse001187 1 20 1 BMET001187 H15 bmse001187 1 21 1 BMET001187 H17 bmse001187 1 22 1 BMET001187 H16 bmse001187 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 bmse001187 _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 bmse001187 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 bmse001187 _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' bmse001187 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 bmse001187 _Chem_comp.ID BMET001187 _Chem_comp.Provenance BMRB _Chem_comp.Name 5-hydroxy-2-methylnaphthalene-1,4-dione _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001187 _Chem_comp.Initial_date 2016-06-24 _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 14 _Chem_comp.InChI_code InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula C11H8O3 _Chem_comp.Formula_weight 188.17942 _Chem_comp.Formula_mono_iso_wt_nat 188.047344116 _Chem_comp.Formula_mono_iso_wt_13C 199.084247334 _Chem_comp.Formula_mono_iso_wt_15N 188.047344116 _Chem_comp.Formula_mono_iso_wt_13C_15N 199.084247334 _Chem_comp.Image_file_name bmse001187.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001187.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 Plumbagin name bmse001187 BMET001187 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 CC1=CC(=O)c2c(C1=O)cccc2O SMILES OpenBabel 2.3.2 bmse001187 BMET001187 CC1=CC(=O)c2c(C1=O)cccc2O SMILES_CANONICAL OpenBabel 2.3.2 bmse001187 BMET001187 CC1=CC(=O)c2c(O)cccc2C1=O SMILES_CANONICAL RDKit 2016.03.1 bmse001187 BMET001187 CC1=CC(=O)c2c(O)cccc2C1=O SMILES_ISOMERIC RDKit 2016.03.1 bmse001187 BMET001187 InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3 INCHI OpenBabel 2.3.2 bmse001187 BMET001187 InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3 INCHI RDKit 2016.03.1 bmse001187 BMET001187 O=C1c2c(c(O)ccc2)C(=O)C=C1C SMILES RDKit 2016.03.1 bmse001187 BMET001187 VCMMXZQDRFWYSE-UHFFFAOYSA-N INCHI_KEY OpenBabel 2.3.2 bmse001187 BMET001187 VCMMXZQDRFWYSE-UHFFFAOYSA-N INCHI_KEY RDKit 2016.03.1 bmse001187 BMET001187 InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3 INCHI ALATIS 1.0 bmse001187 BMET001187 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 5-hydroxy-2-methylnaphthalene-1,4-dione 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001187 BMET001187 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 O14 O N 0 no 0.7034 2.3241 1 bmse001187 BMET001187 O13 O N 0 no 0.7034 -2.1621 2 bmse001187 BMET001187 O12 O N 0 no -1.2448 -2.1621 3 bmse001187 BMET001187 C10 C N 0 yes -0.2966 -0.4759 4 bmse001187 BMET001187 C7 C N 0 yes -0.2966 0.6379 5 bmse001187 BMET001187 C11 C N 0 no 0.7034 1.1966 6 bmse001187 BMET001187 C9 C N 0 no 0.7034 -1.0414 7 bmse001187 BMET001187 C8 C N 0 yes -1.2448 -1.0414 8 bmse001187 BMET001187 C6 C N 0 no 1.6552 0.6379 9 bmse001187 BMET001187 C5 C N 0 no 1.6552 -0.4759 10 bmse001187 BMET001187 C3 C N 0 yes -1.2448 1.1966 11 bmse001187 BMET001187 C4 C N 0 yes -2.1966 -0.4759 12 bmse001187 BMET001187 C2 C N 0 yes -2.1966 0.6379 13 bmse001187 BMET001187 C1 C N 0 no 2.6034 1.1966 14 bmse001187 BMET001187 H22 H N 0 no -2.05626580334602 -2.6306 15 bmse001187 BMET001187 H21 H N 0 no 2.5521454478689 -0.986304607686152 16 bmse001187 BMET001187 H19 H N 0 no -1.2439455592114 2.22859964628431 17 bmse001187 BMET001187 H20 H N 0 no -3.0935454478689 -0.986304607686152 18 bmse001187 BMET001187 H18 H N 0 no -3.09219050872208 1.15067835434711 19 bmse001187 BMET001187 H15 H N 0 no 3.53474968770347 0.669828930924783 20 bmse001187 BMET001187 H17 H N 0 no 2.59392228394609 2.26655802389552 21 bmse001187 BMET001187 H16 H N 0 no 3.52527197164956 1.7397869548203 22 bmse001187 BMET001187 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 carbonyl DOUB O14 C11 no N 1 bmse001187 BMET001187 2 carbonyl DOUB O13 C9 no N 2 bmse001187 BMET001187 3 covalent SING O12 C8 no N 3 bmse001187 BMET001187 4 covalent AROM C10 C7 yes N 4 bmse001187 BMET001187 5 covalent SING C10 C9 no N 5 bmse001187 BMET001187 6 covalent AROM C10 C8 yes N 6 bmse001187 BMET001187 7 covalent SING C7 C11 no N 7 bmse001187 BMET001187 8 covalent AROM C7 C3 yes N 8 bmse001187 BMET001187 9 covalent SING C11 C6 no N 9 bmse001187 BMET001187 10 covalent SING C9 C5 no N 10 bmse001187 BMET001187 11 covalent AROM C8 C4 yes N 11 bmse001187 BMET001187 12 covalent DOUB C6 C5 no N 12 bmse001187 BMET001187 13 covalent SING C6 C1 no N 13 bmse001187 BMET001187 14 covalent AROM C3 C2 yes N 14 bmse001187 BMET001187 15 covalent AROM C4 C2 yes N 15 bmse001187 BMET001187 16 covalent SING O12 H22 no N 16 bmse001187 BMET001187 17 covalent SING C5 H21 no N 17 bmse001187 BMET001187 18 covalent SING C3 H19 no N 18 bmse001187 BMET001187 19 covalent SING C4 H20 no N 19 bmse001187 BMET001187 20 covalent SING C2 H18 no N 20 bmse001187 BMET001187 21 covalent SING C1 H15 no N 21 bmse001187 BMET001187 22 covalent SING C1 H17 no N 22 bmse001187 BMET001187 23 covalent SING C1 H16 no N 23 bmse001187 BMET001187 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_07055 . bmse001187 BMET001187 yes PubChem 153450 cid bmse001187 BMET001187 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 bmse001187 BMET001187 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001187 _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 5-hydroxy-2-methylnaphthalene-1,4-dione 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich Plumbagin 'P7262 Sigma' bmse001187 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001187 1 3 TMS . . . . . reference 0.05 % . . . bmse001187 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 bmse001187 _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 bmse001187 1 temperature 298 0.1 K bmse001187 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001187 _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 bmse001187 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001187 1 'data analysis' bmse001187 1 'peak picking' bmse001187 1 processing bmse001187 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001187 _Software.ID 2 _Software.Name NMRbot _Software.Version 20140226 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001187 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001187 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001187 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 bmse001187 _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 bmse001187 _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 bmse001187 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001187 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001187 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001187 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001187 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001187 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001187 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001187 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001187 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001187 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' bmse001187 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001187 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001187 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001187 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001187 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001187 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001187 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001187 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001187 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001187 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001187 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001187 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001187 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001187 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001187 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001187 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001187 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001187 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001187 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001187 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001187 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001187 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001187 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001187 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 bmse001187 _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 bmse001187 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001187 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 bmse001187 _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 bmse001187 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001187 1 3 '1D 13C' 1 $sample_1 bmse001187 1 4 '1D DEPT90' 1 $sample_1 bmse001187 1 5 '1D DEPT135' 1 $sample_1 bmse001187 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001187 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001187 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001187 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001187 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 bmse001187 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 4 1 1 1 BMET001187 C10 C 13 115.0822 1 bmse001187 1 2 5 1 1 1 BMET001187 C7 C 13 132.0061 1 bmse001187 1 3 6 1 1 1 BMET001187 C11 C 13 184.7762 1 bmse001187 1 4 7 1 1 1 BMET001187 C9 C 13 190.2545 1 bmse001187 1 5 8 1 1 1 BMET001187 C8 C 13 161.131 1 bmse001187 1 6 9 1 1 1 BMET001187 C6 C 13 149.5914 1 bmse001187 1 7 10 1 1 1 BMET001187 C5 C 13 135.4322 1 bmse001187 1 8 11 1 1 1 BMET001187 C3 C 13 119.2777 1 bmse001187 1 9 12 1 1 1 BMET001187 C4 C 13 124.1499 1 bmse001187 1 10 13 1 1 1 BMET001187 C2 C 13 136.0941 1 bmse001187 1 11 14 1 1 1 BMET001187 C1 C 13 16.5464 1 bmse001187 1 12 16 1 1 1 BMET001187 H21 H 1 6.8094 1 bmse001187 1 13 17 1 1 1 BMET001187 H19 H 1 7.628 1 bmse001187 1 14 18 1 1 1 BMET001187 H20 H 1 7.2483 1 bmse001187 1 15 19 1 1 1 BMET001187 H18 H 1 7.6121 1 bmse001187 1 16 20 1 1 1 BMET001187 H15 H 1 2.1919 1 bmse001187 1 17 21 1 1 1 BMET001187 H17 H 1 2.1919 1 bmse001187 1 18 22 1 1 1 BMET001187 H16 H 1 2.1919 1 bmse001187 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 bmse001187 _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 bmse001187 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 bmse001187 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001187 1 2 bmse001187 1 3 bmse001187 1 4 bmse001187 1 5 bmse001187 1 6 bmse001187 1 7 bmse001187 1 8 bmse001187 1 9 bmse001187 1 10 bmse001187 1 11 bmse001187 1 12 bmse001187 1 13 bmse001187 1 14 bmse001187 1 15 bmse001187 1 16 bmse001187 1 17 bmse001187 1 18 bmse001187 1 19 bmse001187 1 20 bmse001187 1 21 bmse001187 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 4.49 'relative height' bmse001187 1 2 0.80 'relative height' bmse001187 1 3 1.19 'relative height' bmse001187 1 4 3.13 'relative height' bmse001187 1 5 2.85 'relative height' bmse001187 1 6 2.38 'relative height' bmse001187 1 7 2.54 'relative height' bmse001187 1 8 0.94 'relative height' bmse001187 1 9 1.41 'relative height' bmse001187 1 10 1.87 'relative height' bmse001187 1 11 1.88 'relative height' bmse001187 1 12 1.65 'relative height' bmse001187 1 13 1.57 'relative height' bmse001187 1 14 1.01 'relative height' bmse001187 1 15 2.47 'relative height' bmse001187 1 16 2.37 'relative height' bmse001187 1 17 0.86 'relative height' bmse001187 1 18 0.85 'relative height' bmse001187 1 19 15.00 'relative height' bmse001187 1 20 14.54 'relative height' bmse001187 1 21 2.16 'relative height' bmse001187 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 11.9735 bmse001187 1 2 1 7.6387 bmse001187 1 3 1 7.6356 bmse001187 1 4 1 7.6238 bmse001187 1 5 1 7.6206 bmse001187 1 6 1 7.6151 bmse001187 1 7 1 7.5994 bmse001187 1 8 1 7.5842 bmse001187 1 9 1 7.2689 bmse001187 1 10 1 7.2574 bmse001187 1 11 1 7.2541 bmse001187 1 12 1 7.2414 bmse001187 1 13 1 7.2383 bmse001187 1 14 1 6.8096 bmse001187 1 15 1 6.8065 bmse001187 1 16 1 6.8034 bmse001187 1 17 1 6.8003 bmse001187 1 18 1 2.2008 bmse001187 1 19 1 2.1950 bmse001187 1 20 1 2.1918 bmse001187 1 21 1 1.6268 bmse001187 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 bmse001187 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 248.61 ppm bmse001187 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 bmse001187 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001187 3 2 bmse001187 3 3 bmse001187 3 4 bmse001187 3 5 bmse001187 3 6 bmse001187 3 7 bmse001187 3 8 bmse001187 3 9 bmse001187 3 10 bmse001187 3 11 bmse001187 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 2.66 'relative height' bmse001187 3 2 1.81 'relative height' bmse001187 3 3 1.28 'relative height' bmse001187 3 4 2.60 'relative height' bmse001187 3 5 3.51 'relative height' bmse001187 3 6 4.60 'relative height' bmse001187 3 7 0.83 'relative height' bmse001187 3 8 4.41 'relative height' bmse001187 3 9 4.56 'relative height' bmse001187 3 10 1.98 'relative height' bmse001187 3 11 5.39 'relative height' bmse001187 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 1 190.2545 bmse001187 3 2 1 184.7762 bmse001187 3 3 1 161.1310 bmse001187 3 4 1 149.5914 bmse001187 3 5 1 136.0941 bmse001187 3 6 1 135.4322 bmse001187 3 7 1 132.0061 bmse001187 3 8 1 124.1499 bmse001187 3 9 1 119.2777 bmse001187 3 10 1 115.0822 bmse001187 3 11 1 16.5464 bmse001187 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 7 190.2545 1 4 1 1 1 BMET001187 C9 bmse001187 3 10 1 4 115.0822 1 1 1 1 1 BMET001187 C10 bmse001187 3 11 1 14 16.5464 1 11 1 1 1 BMET001187 C1 bmse001187 3 2 1 6 184.7762 1 3 1 1 1 BMET001187 C11 bmse001187 3 3 1 8 161.1310 1 5 1 1 1 BMET001187 C8 bmse001187 3 4 1 9 149.5914 1 6 1 1 1 BMET001187 C6 bmse001187 3 5 1 13 136.0941 1 10 1 1 1 BMET001187 C2 bmse001187 3 6 1 10 135.4322 1 7 1 1 1 BMET001187 C5 bmse001187 3 7 1 5 132.0061 1 2 1 1 1 BMET001187 C7 bmse001187 3 8 1 12 124.1499 1 9 1 1 1 BMET001187 C4 bmse001187 3 9 1 11 119.2777 1 8 1 1 1 BMET001187 C3 bmse001187 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 bmse001187 _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 bmse001187 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 bmse001187 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001187 4 2 bmse001187 4 3 bmse001187 4 4 bmse001187 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 11.94 'relative height' bmse001187 4 2 15.00 'relative height' bmse001187 4 3 8.01 'relative height' bmse001187 4 4 6.25 'relative height' bmse001187 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 1 136.0839 bmse001187 4 2 1 135.4189 bmse001187 4 3 1 124.1390 bmse001187 4 4 1 119.2659 bmse001187 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 bmse001187 _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 bmse001187 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 bmse001187 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001187 5 2 bmse001187 5 3 bmse001187 5 4 bmse001187 5 5 bmse001187 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 13.23 'relative height' bmse001187 5 2 15.00 'relative height' bmse001187 5 3 7.80 'relative height' bmse001187 5 4 5.89 'relative height' bmse001187 5 5 11.02 'relative height' bmse001187 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 1 136.0846 bmse001187 5 2 1 135.4198 bmse001187 5 3 1 124.1427 bmse001187 5 4 1 119.2671 bmse001187 5 5 1 16.5360 bmse001187 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 bmse001187 _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 bmse001187 6 2 H 1 'Full H' 12.99 ppm bmse001187 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 bmse001187 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001187 6 2 bmse001187 6 3 bmse001187 6 4 bmse001187 6 5 bmse001187 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 111341.19 'absolute height' bmse001187 6 2 141020.43 'absolute height' bmse001187 6 3 96961.12 'absolute height' bmse001187 6 4 127815.41 'absolute height' bmse001187 6 5 428512.41 'absolute height' bmse001187 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 1 136.0018 bmse001187 6 1 2 7.6121 bmse001187 6 2 1 135.3283 bmse001187 6 2 2 6.8094 bmse001187 6 3 1 124.3115 bmse001187 6 3 2 7.2483 bmse001187 6 4 1 119.3564 bmse001187 6 4 2 7.6280 bmse001187 6 5 1 16.6243 bmse001187 6 5 2 2.1919 bmse001187 6 stop_ save_