data_bmse000758 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000758 _Entry.Title 5_methoxypsoralen _Entry.Version_type update _Entry.Submission_date 2010-07-19 _Entry.Accession_date 2010-07-19 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-07-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000758 _Entry.BMRB_internal_directory_name 5_methoxypsoralen loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000758 2 Mark Anderson E. bmse000758 3 John Markley L. bmse000758 4 Ravi Rapolu ? bmse000758 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000758 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000758 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 12 bmse000758 '1H chemical shifts' 8 bmse000758 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2010-07-19 2010-07-19 original BMRB 'Original spectra from MMC' bmse000758 2 . . 2010-08-06 2010-07-19 update Author '1H_13C_HSQC data updated' bmse000758 3 . . 2010-10-08 2010-07-19 update BMRB 'Removed empty loops for database compliance' bmse000758 4 . . 2010-10-12 2010-07-19 update BMRB 'Corrected C Atom_group in chem shift reference' bmse000758 5 . . 2010-11-16 2010-07-19 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000758 6 . . 2010-12-01 2010-07-19 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000758 7 . . 2011-04-04 2010-07-19 update BMRB 'Added Provenance tag to chem_comp' bmse000758 8 . . 2011-09-09 2010-07-19 update BMRB 'Brought up to date with latest Dictionary' bmse000758 9 . . 2011-12-14 2010-07-19 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000758 10 . . 2012-07-24 2010-07-19 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000758 11 . . 2012-09-13 2010-07-19 update BMRB 'Added PubChem SID 111677886 to database loop' bmse000758 12 . . 2012-10-17 2010-07-19 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000758 13 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000758 14 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000758 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000758 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000758 1 2 T. Barrett T. ? bmse000758 1 3 D. Benson D. A. bmse000758 1 4 S. Bryant S. H. bmse000758 1 5 K. Canese K. ? bmse000758 1 6 V. Chetvenin V. ? bmse000758 1 7 D. Church D. M. bmse000758 1 8 M. DiCuccio M. ? bmse000758 1 9 R. Edgar R. ? bmse000758 1 10 S. Federhen S. ? bmse000758 1 11 L. Geer L. Y. bmse000758 1 12 W. Helmberg W. ? bmse000758 1 13 Y. Kapustin Y. ? bmse000758 1 14 D. Kenton D. L. bmse000758 1 15 O. Khovayko O. ? bmse000758 1 16 D. Lipman D. J. bmse000758 1 17 T. Madden T. L. bmse000758 1 18 D. Maglott D. R. bmse000758 1 19 J. Ostell J. ? bmse000758 1 20 K. Pruitt K. D. bmse000758 1 21 G. Schuler G. D. bmse000758 1 22 L. Schriml L. M. bmse000758 1 23 E. Sequeira E. ? bmse000758 1 24 S. Sherry S. T. bmse000758 1 25 K. Sirotkin K. ? bmse000758 1 26 A. Souvorov A. ? bmse000758 1 27 G. Starchenko G. ? bmse000758 1 28 T. Suzek T. O. bmse000758 1 29 R. Tatusov R. ? bmse000758 1 30 T. Tatusova T. A. bmse000758 1 31 L. Bagner L. ? bmse000758 1 32 E. Yaschenko E. ? bmse000758 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000758 _Assembly.ID 1 _Assembly.Name 5-Methoxypsoralen _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 5-Methoxypsoralen 1 $5-Methoxypsoralen yes native no no bmse000758 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_5-Methoxypsoralen _Entity.Sf_category entity _Entity.Sf_framecode 5-Methoxypsoralen _Entity.Entry_ID bmse000758 _Entity.ID 1 _Entity.Name 5-Methoxypsoralen _Entity.Type non-polymer _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000758 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 bmse000758 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $5-Methoxypsoralen n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000758 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 bmse000758 _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 $5-Methoxypsoralen 'chemical synthesis' bmse000758 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 bmse000758 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 5-Methoxypsoralen _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000758 _Chem_comp.InChI_code InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C12 H8 O4' _Chem_comp.Formula_weight 216.18952 _Chem_comp.Formula_mono_iso_wt_nat 216.0422587452 _Chem_comp.Formula_mono_iso_wt_13C 228.0825167988 _Chem_comp.Formula_mono_iso_wt_15N 216.0422587452 _Chem_comp.Formula_mono_iso_wt_13C_15N 228.0825167988 _Chem_comp.Image_file_name bmse000758.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000758.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 Psoraderm synonym bmse000758 1 '5-Methoxy psoralen' synonym bmse000758 1 Bergaptan synonym bmse000758 1 Heraclin synonym bmse000758 1 '7H-Furo[3,2-g][1]benzopyran-7-one, 4-methoxy-' synonym bmse000758 1 '6-Hydroxy-4-methoxy-5-benzofuranacrylic acid, gamma-lactone' synonym bmse000758 1 O-Methylbergaptol synonym bmse000758 1 Bergaptene synonym bmse000758 1 Bergapten synonym bmse000758 1 '5-Methoxypsoralen with ultraviolet A therapy' synonym bmse000758 1 Majudin synonym bmse000758 1 5-Methoxyfuranocoumarin synonym bmse000758 1 4-methoxy-7H-furo[3,2-g]chromen-7-one synonym bmse000758 1 4-Methoxy-7H-furo(3,2-g)(1)benzopyran-7-one synonym bmse000758 1 'Bergaptene (DCF)' synonym bmse000758 1 5-Mop synonym bmse000758 1 '7H-Furo(3,2-g)(1)benzopyran-7-one, 4-methoxy-' synonym bmse000758 1 5-Methoxypsoralen synonym bmse000758 1 5-Methoxy-6,7-furanocoumarin synonym bmse000758 1 Pentaderm synonym bmse000758 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 INCHI na na bmse000758 1 InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3 INCHI ALATIS 3.003 bmse000758 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID 4-methoxyfuro[3,2-g]chromen-7-one PUBCHEM_IUPAC_NAME bmse000758 1 4-methoxyfuro[3,2-g]chromen-7-one PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000758 1 4-methoxyfuro[3,2-g]chromen-7-one PUBCHEM_IUPAC_OPENEYE_NAME bmse000758 1 4-methoxy-7-furo[3,2-g][1]benzopyranone PUBCHEM_IUPAC_CAS_NAME bmse000758 1 4-methoxyfuro[3,2-g]chromen-7-one PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000758 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical COC1=C2C=CC(=O)OC2=CC3=C1C=CO3 bmse000758 1 isomeric COC1=C2C=CC(=O)OC2=CC3=C1C=CO3 bmse000758 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O15 O 7.3424 -1.5374 1 bmse000758 1 O16 O 3.7702 -1.7673 2 bmse000758 1 O14 O 5.5301 1.2673 3 bmse000758 1 O13 O 2.0000 -1.7568 4 bmse000758 1 C8 C 6.3961 -0.2327 5 bmse000758 1 C7 C 4.6641 -0.2327 6 bmse000758 1 C12 C 5.5301 0.2673 7 bmse000758 1 C9 C 6.3961 -1.2327 8 bmse000758 1 C10 C 4.6641 -1.2327 9 bmse000758 1 C6 C 5.5301 -1.7327 10 bmse000758 1 C4 C 7.3424 0.0721 11 bmse000758 1 C2 C 3.7702 0.3020 12 bmse000758 1 C5 C 7.9260 -0.7327 13 bmse000758 1 C3 C 2.8641 -0.2119 14 bmse000758 1 C11 C 2.8641 -1.2535 15 bmse000758 1 C1 C 6.3961 1.7673 16 bmse000758 1 H24 H 5.5301 -2.3527 17 bmse000758 1 H22 H 7.5350 0.6614 18 bmse000758 1 H20 H 3.7773 0.9220 19 bmse000758 1 H23 H 8.5460 -0.7327 20 bmse000758 1 H21 H 2.3284 0.1002 21 bmse000758 1 H19 H 6.7062 1.2304 22 bmse000758 1 H17 H 6.9331 2.0773 23 bmse000758 1 H18 H 6.0862 2.3043 24 bmse000758 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O15 O1 BMRB bmse000758 1 O16 O2 BMRB bmse000758 1 O14 O3 BMRB bmse000758 1 O13 O4 BMRB bmse000758 1 C8 C5 BMRB bmse000758 1 C7 C6 BMRB bmse000758 1 C12 C7 BMRB bmse000758 1 C9 C8 BMRB bmse000758 1 C10 C9 BMRB bmse000758 1 C6 C10 BMRB bmse000758 1 C4 C11 BMRB bmse000758 1 C2 C12 BMRB bmse000758 1 C5 C13 BMRB bmse000758 1 C3 C14 BMRB bmse000758 1 C11 C15 BMRB bmse000758 1 C1 C16 BMRB bmse000758 1 H24 H17 BMRB bmse000758 1 H22 H18 BMRB bmse000758 1 H20 H19 BMRB bmse000758 1 H23 H20 BMRB bmse000758 1 H21 H21 BMRB bmse000758 1 H19 H22 BMRB bmse000758 1 H17 H23 BMRB bmse000758 1 H18 H24 BMRB bmse000758 1 O15 O15 ALATIS bmse000758 1 O16 O16 ALATIS bmse000758 1 O14 O14 ALATIS bmse000758 1 O13 O13 ALATIS bmse000758 1 C8 C8 ALATIS bmse000758 1 C7 C7 ALATIS bmse000758 1 C12 C12 ALATIS bmse000758 1 C9 C9 ALATIS bmse000758 1 C10 C10 ALATIS bmse000758 1 C6 C6 ALATIS bmse000758 1 C4 C4 ALATIS bmse000758 1 C2 C2 ALATIS bmse000758 1 C5 C5 ALATIS bmse000758 1 C3 C3 ALATIS bmse000758 1 C11 C11 ALATIS bmse000758 1 C1 C1 ALATIS bmse000758 1 H24 H24 ALATIS bmse000758 1 H22 H22 ALATIS bmse000758 1 H20 H20 ALATIS bmse000758 1 H23 H23 ALATIS bmse000758 1 H21 H21 ALATIS bmse000758 1 H19 H19 ALATIS bmse000758 1 H17 H17 ALATIS bmse000758 1 H18 H18 ALATIS bmse000758 1 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O15 C9 bmse000758 1 2 covalent SING O15 C5 bmse000758 1 3 covalent SING O16 C10 bmse000758 1 4 covalent SING O16 C11 bmse000758 1 5 covalent SING O14 C12 bmse000758 1 6 covalent SING O14 C1 bmse000758 1 7 covalent DOUB O13 C11 bmse000758 1 8 covalent SING C8 C12 bmse000758 1 9 covalent DOUB C8 C9 bmse000758 1 10 covalent SING C8 C4 bmse000758 1 11 covalent DOUB C7 C12 bmse000758 1 12 covalent SING C7 C10 bmse000758 1 13 covalent SING C7 C2 bmse000758 1 14 covalent SING C9 C6 bmse000758 1 15 covalent DOUB C10 C6 bmse000758 1 16 covalent SING C6 H24 bmse000758 1 17 covalent DOUB C4 C5 bmse000758 1 18 covalent SING C4 H22 bmse000758 1 19 covalent DOUB C2 C3 bmse000758 1 20 covalent SING C2 H20 bmse000758 1 21 covalent SING C5 H23 bmse000758 1 22 covalent SING C3 C11 bmse000758 1 23 covalent SING C3 H21 bmse000758 1 24 covalent SING C1 H19 bmse000758 1 25 covalent SING C1 H17 bmse000758 1 26 covalent SING C1 H18 bmse000758 1 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 111677886 sid 5-Methoxypsoralen 'matching entry' bmse000758 1 yes PubChem 2355 cid 5-Methoxypsoralen 'matching entry' bmse000758 1 yes CAS 484-20-8 ? 5-Methoxypsoralen 'matching entry' bmse000758 1 yes PubChem 153479 sid 5-Methoxypsoralen 'matching entry' bmse000758 1 yes MMCD cq_01015 ? 5-Methoxypsoralen 'matching entry' bmse000758 1 no PubChem 4715 sid 5-Methoxypsoralen 'matching entry' bmse000758 1 no PubChem 26747384 sid 5-Methoxypsoralen 'matching entry' bmse000758 1 no PubChem 48424747 sid 5-Methoxypsoralen 'matching entry' bmse000758 1 no PubChem 51091844 sid 5-Methoxypsoralen 'matching entry' bmse000758 1 no PubChem 10452926 sid 5-Methoxypsoralen 'matching entry' bmse000758 1 no 'CAS Registry' 484-20-8 'registry number' 5-Methoxypsoralen 'matching entry' bmse000758 1 no 'EPA DSSTox' 33110 ? 5-Methoxypsoralen 'matching entry' bmse000758 1 no HSDB 3466 ? 5-Methoxypsoralen 'matching entry' bmse000758 1 no ChemIDplus 000484208 ? 5-Methoxypsoralen 'matching entry' bmse000758 1 no EINECS 207-604-5 ? 5-Methoxypsoralen 'matching entry' bmse000758 1 no CCRIS 4348 ? 5-Methoxypsoralen 'matching entry' bmse000758 1 no KEGG D07521 'compound ID' 5-Methoxypsoralen 'matching entry' bmse000758 1 no 'Beilstein Handbook Reference' 5-19-06-00004 ? 5-Methoxypsoralen 'matching entry' bmse000758 1 no NCGC NCGC00091582-03 ? 5-Methoxypsoralen 'matching entry' bmse000758 1 no NIST 2826565713 ? 5-Methoxypsoralen 'matching entry' bmse000758 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000758 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000758 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 5-Methoxypsoralen 'natural abundance' 1 $5-Methoxypsoralen Solute 100 mM sigma/aldrich 5-Methoxypsoralen bmse000758 1 2 CDCl3 ? ? ? Solvent 100 % ? ? bmse000758 1 3 TMS ? ? ? Reference 1 % ? ? bmse000758 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 bmse000758 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse000758 1 temperature 298 K bmse000758 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000758 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000758 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000758 1 Processing bmse000758 1 'Data analysis' bmse000758 1 'Peak picking' bmse000758 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000758 _Software.ID 2 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000758 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000758 2 'Peak picking' bmse000758 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000758 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000758 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000758 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000758 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000758 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000758 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000758 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000758 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000758 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000758 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000758 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000758 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000758 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000758 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000758 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000758 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000758 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000758 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000758 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000758 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000758 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000758 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000758 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000758 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000758 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000758 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000758 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000758 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000758 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000758 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' 1 $sample_1 bmse000758 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000758 1 3 '1D 13C' 1 $sample_1 bmse000758 1 4 '1D DEPT90' 1 $sample_1 bmse000758 1 5 '1D DEPT135' 1 $sample_1 bmse000758 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000758 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000758 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000758 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse000758 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C8 C 13 112.574 1 C5 bmse000758 1 2 1 1 1 C7 C 13 106.314 1 C6 bmse000758 1 3 1 1 1 C12 C 13 149.540 1 C7 bmse000758 1 4 1 1 1 C9 C 13 158.354 1 C8 bmse000758 1 5 1 1 1 C10 C 13 152.654 1 C9 bmse000758 1 6 1 1 1 C6 C 13 93.754 1 C10 bmse000758 1 7 1 1 1 C4 C 13 105.075 1 C11 bmse000758 1 8 1 1 1 C2 C 13 139.320 1 C12 bmse000758 1 9 1 1 1 C5 C 13 144.782 1 C13 bmse000758 1 10 1 1 1 C3 C 13 112.465 1 C14 bmse000758 1 11 1 1 1 C11 C 13 161.288 1 C15 bmse000758 1 12 1 1 1 C1 C 13 60.049 1 C16 bmse000758 1 13 1 1 1 H24 H 1 7.118 1 H17 bmse000758 1 14 1 1 1 H22 H 1 7.024 1 H18 bmse000758 1 15 1 1 1 H20 H 1 8.148 1 H19 bmse000758 1 16 1 1 1 H23 H 1 7.593 1 H20 bmse000758 1 17 1 1 1 H21 H 1 6.267 1 H21 bmse000758 1 18 1 1 1 H19 H 1 4.273 1 H22 bmse000758 1 19 1 1 1 H17 H 1 4.273 1 H23 bmse000758 1 20 1 1 1 H18 H 1 4.273 1 H24 bmse000758 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000758 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000758 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000758 1 2 $software_2 bmse000758 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000758 1 2 bmse000758 1 3 bmse000758 1 4 bmse000758 1 5 bmse000758 1 6 bmse000758 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000758 1 2 1 0.5 integration bmse000758 1 3 1 0.5 integration bmse000758 1 4 1 0.5 integration bmse000758 1 5 1 0.5 integration bmse000758 1 6 3 0.5 integration bmse000758 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.148 d bmse000758 1 2 1 7.593 d bmse000758 1 3 1 7.118 s bmse000758 1 4 1 7.024 d bmse000758 1 5 1 6.267 d bmse000758 1 6 1 4.273 s bmse000758 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.148 1 1 1 1 H20 bmse000758 1 2 1 7.593 1 1 1 1 H23 bmse000758 1 3 1 7.118 1 1 1 1 H24 bmse000758 1 4 1 7.024 1 1 1 1 H22 bmse000758 1 5 1 6.267 1 1 1 1 H21 bmse000758 1 6 1 4.273 1 1 1 1 H19 bmse000758 1 6 1 4.273 1 1 1 1 H17 bmse000758 1 6 1 4.273 1 1 1 1 H18 bmse000758 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000758 1 2 bmse000758 1 3 bmse000758 1 4 bmse000758 1 5 bmse000758 1 6 bmse000758 1 7 bmse000758 1 8 bmse000758 1 9 bmse000758 1 10 bmse000758 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 12.093 Height bmse000758 1 2 12.640 Height bmse000758 1 3 13.406 Height bmse000758 1 4 13.426 Height bmse000758 1 5 14.993 Height bmse000758 1 6 13.103 Height bmse000758 1 7 12.823 Height bmse000758 1 8 13.486 Height bmse000758 1 9 13.351 Height bmse000758 1 10 104.259 Height bmse000758 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 8.157 bmse000758 1 2 1 8.138 bmse000758 1 3 1 7.596 bmse000758 1 4 1 7.591 bmse000758 1 5 1 7.117 bmse000758 1 6 1 7.025 bmse000758 1 7 1 7.022 bmse000758 1 8 1 6.275 bmse000758 1 9 1 6.255 bmse000758 1 10 1 4.272 bmse000758 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000758 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000758 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000758 2 2 $software_2 bmse000758 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000758 2 2 bmse000758 2 3 bmse000758 2 4 bmse000758 2 5 bmse000758 2 6 bmse000758 2 7 bmse000758 2 8 bmse000758 2 9 bmse000758 2 10 bmse000758 2 11 bmse000758 2 12 bmse000758 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 161.288 bmse000758 2 2 1 158.354 bmse000758 2 3 1 152.654 bmse000758 2 4 1 149.540 bmse000758 2 5 1 144.782 bmse000758 2 6 1 139.320 bmse000758 2 7 1 112.574 bmse000758 2 8 1 112.465 bmse000758 2 9 1 106.314 bmse000758 2 10 1 105.075 bmse000758 2 11 1 93.754 bmse000758 2 12 1 60.049 bmse000758 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 161.288 1 1 1 1 C11 bmse000758 2 2 1 158.354 1 1 1 1 C9 bmse000758 2 3 1 152.654 1 1 1 1 C10 bmse000758 2 4 1 149.540 1 1 1 1 C12 bmse000758 2 5 1 144.782 1 1 1 1 C5 bmse000758 2 6 1 139.320 1 1 1 1 C2 bmse000758 2 7 1 112.574 1 1 1 1 C8 bmse000758 2 8 1 112.465 1 1 1 1 C3 bmse000758 2 9 1 106.314 1 1 1 1 C7 bmse000758 2 10 1 105.075 1 1 1 1 C4 bmse000758 2 11 1 93.754 1 1 1 1 C6 bmse000758 2 12 1 60.049 1 1 1 1 C1 bmse000758 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000758 2 2 bmse000758 2 3 bmse000758 2 4 bmse000758 2 5 bmse000758 2 6 bmse000758 2 7 bmse000758 2 8 bmse000758 2 9 bmse000758 2 10 bmse000758 2 11 bmse000758 2 12 bmse000758 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 8.157 Height bmse000758 2 2 9.051 Height bmse000758 2 3 7.004 Height bmse000758 2 4 6.931 Height bmse000758 2 5 26.632 Height bmse000758 2 6 23.238 Height bmse000758 2 7 5.873 Height bmse000758 2 8 25.727 Height bmse000758 2 9 7.090 Height bmse000758 2 10 22.026 Height bmse000758 2 11 22.420 Height bmse000758 2 12 22.098 Height bmse000758 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 161.310 bmse000758 2 2 1 158.376 bmse000758 2 3 1 152.677 bmse000758 2 4 1 149.558 bmse000758 2 5 1 144.803 bmse000758 2 6 1 139.339 bmse000758 2 7 1 112.576 bmse000758 2 8 1 112.484 bmse000758 2 9 1 106.324 bmse000758 2 10 1 105.093 bmse000758 2 11 1 93.763 bmse000758 2 12 1 60.058 bmse000758 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000758 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000758 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000758 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000758 3 2 bmse000758 3 3 bmse000758 3 4 bmse000758 3 5 bmse000758 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 144.783 bmse000758 3 2 1 139.320 bmse000758 3 3 1 112.466 bmse000758 3 4 1 105.074 bmse000758 3 5 1 93.755 bmse000758 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 144.783 1 1 1 1 C5 bmse000758 3 2 1 139.320 1 1 1 1 C2 bmse000758 3 3 1 112.466 1 1 1 1 C3 bmse000758 3 4 1 105.074 1 1 1 1 C4 bmse000758 3 5 1 93.755 1 1 1 1 C6 bmse000758 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000758 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000758 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000758 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000758 4 2 bmse000758 4 3 bmse000758 4 4 bmse000758 4 5 bmse000758 4 6 bmse000758 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 144.782 positive bmse000758 4 2 1 139.320 positive bmse000758 4 3 1 112.465 positive bmse000758 4 4 1 105.074 positive bmse000758 4 5 1 93.755 positive bmse000758 4 6 1 60.049 positive bmse000758 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 144.782 1 1 1 1 C5 bmse000758 4 2 1 139.320 1 1 1 1 C2 bmse000758 4 3 1 112.465 1 1 1 1 C3 bmse000758 4 4 1 105.074 1 1 1 1 C4 bmse000758 4 5 1 93.755 1 1 1 1 C6 bmse000758 4 6 1 60.049 1 1 1 1 C1 bmse000758 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000758 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000758 5 2 C 13 'Full C' 18854.049891114 bmse000758 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000758 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000758 5 2 bmse000758 5 3 bmse000758 5 4 bmse000758 5 5 bmse000758 5 6 bmse000758 5 7 bmse000758 5 8 bmse000758 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.594 1JCH bmse000758 5 1 2 144.703 1JCH bmse000758 5 2 1 8.153 1JCH bmse000758 5 2 2 139.211 1JCH bmse000758 5 3 1 6.274 1JCH bmse000758 5 3 2 112.449 1JCH bmse000758 5 4 1 7.025 1JCH bmse000758 5 4 2 104.989 1JCH bmse000758 5 5 1 7.130 1JCH bmse000758 5 5 2 93.775 1JCH bmse000758 5 6 1 4.275 1JCH bmse000758 5 6 2 60.015 1JCH bmse000758 5 7 1 6.281 LR bmse000758 5 7 2 139.255 LR bmse000758 5 8 1 8.154 LR bmse000758 5 8 2 112.393 LR bmse000758 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.594 1 1 1 1 H23 bmse000758 5 1 2 144.703 1 1 1 1 C5 bmse000758 5 2 1 8.153 1 1 1 1 H20 bmse000758 5 2 2 139.211 1 1 1 1 C2 bmse000758 5 3 1 6.274 1 1 1 1 H21 bmse000758 5 3 2 112.449 1 1 1 1 C3 bmse000758 5 4 1 7.025 1 1 1 1 H22 bmse000758 5 4 2 104.989 1 1 1 1 C4 bmse000758 5 5 1 7.130 1 1 1 1 H24 bmse000758 5 5 2 93.775 1 1 1 1 C6 bmse000758 5 6 1 4.275 1 1 1 1 H19 bmse000758 5 6 1 4.275 1 1 1 1 H17 bmse000758 5 6 1 4.275 1 1 1 1 H18 bmse000758 5 6 2 60.015 1 1 1 1 C1 bmse000758 5 7 1 6.281 1 1 1 1 H21 bmse000758 5 7 2 139.255 1 1 1 1 C2 bmse000758 5 8 1 8.154 1 1 1 1 H20 bmse000758 5 8 2 112.393 1 1 1 1 C3 bmse000758 5 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000758 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6493.50649350649 bmse000758 6 2 C 13 'Full C' 29664.5950108848 bmse000758 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000758 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000758 6 2 bmse000758 6 3 bmse000758 6 4 bmse000758 6 5 bmse000758 6 6 bmse000758 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.587 LR bmse000758 6 1 2 158.353 LR bmse000758 6 2 1 7.588 LR bmse000758 6 2 2 112.667 LR bmse000758 6 3 1 7.588 LR bmse000758 6 3 2 105.138 LR bmse000758 6 4 1 4.269 LR bmse000758 6 4 2 149.562 LR bmse000758 6 5 1 7.117 LR bmse000758 6 5 2 152.552 LR bmse000758 6 6 1 7.117 LR bmse000758 6 6 2 158.340 LR bmse000758 6 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.587 1 1 1 1 H23 bmse000758 6 1 2 158.353 1 1 1 1 C9 bmse000758 6 2 1 7.588 1 1 1 1 H23 bmse000758 6 2 2 112.667 1 1 1 1 C8 bmse000758 6 3 1 7.588 1 1 1 1 H23 bmse000758 6 3 2 105.138 1 1 1 1 C4 bmse000758 6 4 1 4.269 1 1 1 1 H19 bmse000758 6 4 1 4.269 1 1 1 1 H17 bmse000758 6 4 1 4.269 1 1 1 1 H18 bmse000758 6 4 2 149.562 1 1 1 1 C12 bmse000758 6 5 1 7.117 1 1 1 1 H24 bmse000758 6 5 2 152.552 1 1 1 1 C10 bmse000758 6 6 1 7.117 1 1 1 1 H24 bmse000758 6 6 2 158.340 1 1 1 1 C9 bmse000758 6 stop_ save_