data_bmse000537 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000537 _Entry.Title 2_methylnaphthalene _Entry.Version_type update _Entry.Submission_date 2008-12-11 _Entry.Accession_date 2008-12-11 _Entry.Last_release_date 2013-03-06 _Entry.Original_release_date 2008-12-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000537 _Entry.BMRB_internal_directory_name 2_methylnaphthalene loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000537 2 Mark Anderson E. bmse000537 3 John Markley L. bmse000537 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 bmse000537 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000537 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 21 bmse000537 '1H chemical shifts' 10 bmse000537 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-12-11 2008-12-11 original BMRB 'Original spectra from MMC' bmse000537 2 2009-02-04 2008-12-11 update Author 'Assignments, 13 transition lists, 1H transition lists by na ?' bmse000537 3 2009-06-03 2008-12-11 update Author 'Updated data with new 13C reference' bmse000537 4 2009-06-04 2008-12-11 update Author 'Updated data with new 13C reference' bmse000537 5 2009-07-20 2008-12-11 update BMRB 'Updated the InChI string to match PubChem' bmse000537 6 2010-02-03 2008-12-11 update Author 'updated peak lists with new referencing' bmse000537 7 2010-11-15 2008-12-11 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000537 8 2011-04-04 2008-12-11 update BMRB 'Added Provenance tag to chem_comp' bmse000537 9 2011-09-09 2008-12-11 update BMRB 'Brought up to date with latest Dictionary' bmse000537 10 2011-09-21 2008-12-11 update BMRB 'Added base dir to data file path' bmse000537 11 2011-12-14 2008-12-11 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000537 12 2012-09-13 2008-12-11 update BMRB 'Added PubChem SID 85165318 to database loop' bmse000537 13 2012-10-17 2008-12-11 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000537 14 2013-03-06 2008-12-11 update BMRB 'removed existing assignments, ' bmse000537 15 2013-03-06 2008-12-11 update BMRB 'Added lost transitions' bmse000537 16 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000537 17 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000537 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000537 _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. bmse000537 1 2 T. Barrett T. ? bmse000537 1 3 D. Benson D. A. bmse000537 1 4 S. Bryant S. H. bmse000537 1 5 K. Canese K. ? bmse000537 1 6 V. Chetvenin V. ? bmse000537 1 7 D. Church D. M. bmse000537 1 8 M. DiCuccio M. ? bmse000537 1 9 R. Edgar R. ? bmse000537 1 10 S. Federhen S. ? bmse000537 1 11 L. Geer L. Y. bmse000537 1 12 W. Helmberg W. ? bmse000537 1 13 Y. Kapustin Y. ? bmse000537 1 14 D. Kenton D. L. bmse000537 1 15 O. Khovayko O. ? bmse000537 1 16 D. Lipman D. J. bmse000537 1 17 T. Madden T. L. bmse000537 1 18 D. Maglott D. R. bmse000537 1 19 J. Ostell J. ? bmse000537 1 20 K. Pruitt K. D. bmse000537 1 21 G. Schuler G. D. bmse000537 1 22 L. Schriml L. M. bmse000537 1 23 E. Sequeira E. ? bmse000537 1 24 S. Sherry S. T. bmse000537 1 25 K. Sirotkin K. ? bmse000537 1 26 A. Souvorov A. ? bmse000537 1 27 G. Starchenko G. ? bmse000537 1 28 T. Suzek T. O. bmse000537 1 29 R. Tatusov R. ? bmse000537 1 30 T. Tatusova T. A. bmse000537 1 31 L. Bagner L. ? bmse000537 1 32 E. Yaschenko E. ? bmse000537 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000537 _Assembly.ID 1 _Assembly.Name 2-methylnaphthalene _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 2-methylnaphthalene 1 $2-methylnaphthalene yes native no no bmse000537 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_2-methylnaphthalene _Entity.Sf_category entity _Entity.Sf_framecode 2-methylnaphthalene _Entity.Entry_ID bmse000537 _Entity.ID 1 _Entity.Name 2-methylnaphthalene _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 bmse000537 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 bmse000537 _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 $2-methylnaphthalene n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000537 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 bmse000537 _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 $2-methylnaphthalene 'chemical synthesis' bmse000537 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 bmse000537 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 2-methylnaphthalene _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000537 _Chem_comp.InChI_code InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H10' _Chem_comp.Formula_weight 142.1971 _Chem_comp.Formula_mono_iso_wt_nat 142.078250321 _Chem_comp.Formula_mono_iso_wt_13C 153.1151535368 _Chem_comp.Formula_mono_iso_wt_15N 142.078250321 _Chem_comp.Formula_mono_iso_wt_13C_15N 153.1151535368 _Chem_comp.Image_file_name bmse000537.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000537.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 'beta-methyl naphthalenes' synonym bmse000537 1 .beta.-Methylnaphthalene synonym bmse000537 1 'Naphthalene, 2-methyl-' synonym bmse000537 1 beta-methylnaphthalene synonym bmse000537 1 'naphthalene, 2-methyl-' synonym bmse000537 1 2-METHYLNAPHTHALENE synonym bmse000537 1 2-Methylnaphthalene synonym bmse000537 1 2-methylnaphthalene synonym bmse000537 1 'Naphthalene, beta-methyl-' synonym bmse000537 1 'NAPHTALENE,2-METHYL MFC11 H10' synonym bmse000537 1 beta-Methylnaphthalene synonym bmse000537 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/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3 INCHI na na bmse000537 1 InChI=1S/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/h2-8H,1H3 INCHI ALATIS 3.003 bmse000537 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 2-methylnaphthalene PUBCHEM_IUPAC_NAME bmse000537 1 2-methylnaphthalene PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000537 1 2-methylnaphthalene PUBCHEM_IUPAC_OPENEYE_NAME bmse000537 1 2-methylnaphthalene PUBCHEM_IUPAC_CAS_NAME bmse000537 1 2-methylnaphthalene PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000537 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1=CC2=CC=CC=C2C=C1 bmse000537 1 isomeric CC1=CC2=CC=CC=C2C=C1 bmse000537 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 C11 C 4.5981 -0.5000 1 bmse000537 1 C10 C 4.5981 0.5000 2 bmse000537 1 C9 C 2.8660 -0.5000 3 bmse000537 1 C8 C 3.7321 -1.0000 4 bmse000537 1 C7 C 3.7321 1.0000 5 bmse000537 1 C6 C 2.8660 0.5000 6 bmse000537 1 C5 C 5.4920 -1.0347 7 bmse000537 1 C4 C 5.4920 1.0347 8 bmse000537 1 C1 C 2.0000 -1.0000 9 bmse000537 1 C3 C 6.3981 -0.5208 10 bmse000537 1 C2 C 6.3981 0.5208 11 bmse000537 1 H21 H 3.7321 -1.6200 12 bmse000537 1 H20 H 3.7321 1.6200 13 bmse000537 1 H19 H 2.3291 0.8100 14 bmse000537 1 H18 H 5.4849 -1.6546 15 bmse000537 1 H17 H 5.4849 1.6546 16 bmse000537 1 H12 H 1.6900 -0.4631 17 bmse000537 1 H13 H 1.4631 -1.3100 18 bmse000537 1 H14 H 2.3100 -1.5369 19 bmse000537 1 H16 H 6.9338 -0.8329 20 bmse000537 1 H15 H 6.9338 0.8329 21 bmse000537 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C11 C1 BMRB bmse000537 1 C10 C2 BMRB bmse000537 1 C9 C3 BMRB bmse000537 1 C8 C4 BMRB bmse000537 1 C7 C5 BMRB bmse000537 1 C6 C6 BMRB bmse000537 1 C5 C7 BMRB bmse000537 1 C4 C8 BMRB bmse000537 1 C1 C9 BMRB bmse000537 1 C3 C10 BMRB bmse000537 1 C2 C11 BMRB bmse000537 1 H21 H12 BMRB bmse000537 1 H20 H13 BMRB bmse000537 1 H19 H14 BMRB bmse000537 1 H18 H15 BMRB bmse000537 1 H17 H16 BMRB bmse000537 1 H12 H17 BMRB bmse000537 1 H13 H18 BMRB bmse000537 1 H14 H19 BMRB bmse000537 1 H16 H20 BMRB bmse000537 1 H15 H21 BMRB bmse000537 1 C11 C11 ALATIS bmse000537 1 C10 C10 ALATIS bmse000537 1 C9 C9 ALATIS bmse000537 1 C8 C8 ALATIS bmse000537 1 C7 C7 ALATIS bmse000537 1 C6 C6 ALATIS bmse000537 1 C5 C5 ALATIS bmse000537 1 C4 C4 ALATIS bmse000537 1 C1 C1 ALATIS bmse000537 1 C3 C3 ALATIS bmse000537 1 C2 C2 ALATIS bmse000537 1 H21 H21 ALATIS bmse000537 1 H20 H20 ALATIS bmse000537 1 H19 H19 ALATIS bmse000537 1 H18 H18 ALATIS bmse000537 1 H17 H17 ALATIS bmse000537 1 H12 H12 ALATIS bmse000537 1 H13 H13 ALATIS bmse000537 1 H14 H14 ALATIS bmse000537 1 H16 H16 ALATIS bmse000537 1 H15 H15 ALATIS bmse000537 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 C11 C10 bmse000537 1 2 covalent SING C11 C8 bmse000537 1 3 covalent DOUB C11 C5 bmse000537 1 4 covalent SING C10 C7 bmse000537 1 5 covalent DOUB C10 C4 bmse000537 1 6 covalent DOUB C9 C8 bmse000537 1 7 covalent SING C9 C6 bmse000537 1 8 covalent SING C9 C1 bmse000537 1 9 covalent SING C8 H21 bmse000537 1 10 covalent DOUB C7 C6 bmse000537 1 11 covalent SING C7 H20 bmse000537 1 12 covalent SING C6 H19 bmse000537 1 13 covalent SING C5 C3 bmse000537 1 14 covalent SING C5 H18 bmse000537 1 15 covalent SING C4 C2 bmse000537 1 16 covalent SING C4 H17 bmse000537 1 17 covalent SING C1 H12 bmse000537 1 18 covalent SING C1 H13 bmse000537 1 19 covalent SING C1 H14 bmse000537 1 20 covalent DOUB C3 C2 bmse000537 1 21 covalent SING C3 H16 bmse000537 1 22 covalent SING C2 H15 bmse000537 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 85165318 sid 2-methylnaphthalene 'matching entry' bmse000537 1 no PubChem 7055 cid 2-methylnaphthalene 'matching entry' bmse000537 1 no PubChem 588185 sid 2-methylnaphthalene 'matching entry' bmse000537 1 no PubChem 17389820 sid 2-methylnaphthalene 'matching entry' bmse000537 1 no PubChem 10537816 sid 2-methylnaphthalene 'matching entry' bmse000537 1 no PubChem 854334 sid 2-methylnaphthalene 'matching entry' bmse000537 1 no PubChem 70044 sid 2-methylnaphthalene 'matching entry' bmse000537 1 no PubChem 48424608 sid 2-methylnaphthalene 'matching entry' bmse000537 1 no PubChem 24884864 sid 2-methylnaphthalene 'matching entry' bmse000537 1 no PubChem 150084 sid 2-methylnaphthalene 'matching entry' bmse000537 1 no PubChem 56352859 sid 2-methylnaphthalene 'matching entry' bmse000537 1 no PubChem 37424055 sid 2-methylnaphthalene 'matching entry' bmse000537 1 no PubChem 14709455 sid 2-methylnaphthalene 'matching entry' bmse000537 1 no PubChem 53788077 sid 2-methylnaphthalene 'matching entry' bmse000537 1 no PubChem 4765996 sid 2-methylnaphthalene 'matching entry' bmse000537 1 no 'CAS Registry' 91-57-6 'registry number' 2-methylnaphthalene 'matching entry' bmse000537 1 no Sigma-Aldrich 67890_FLUKA ? 2-methylnaphthalene 'matching entry' bmse000537 1 no ChEBI CHEBI:50720 ? 2-methylnaphthalene 'matching entry' bmse000537 1 no 'EPA DSSTox' 32971 ? 2-methylnaphthalene 'matching entry' bmse000537 1 no HSDB 5274 ? 2-methylnaphthalene 'matching entry' bmse000537 1 no ChemIDplus 000091576 ? 2-methylnaphthalene 'matching entry' bmse000537 1 no UM-BBD c0699 ? 2-methylnaphthalene 'matching entry' bmse000537 1 no ChemSpider 10697965 ? 2-methylnaphthalene 'matching entry' bmse000537 1 no EINECS 202-078-3 ? 2-methylnaphthalene 'matching entry' bmse000537 1 no KEGG C14098 'compound ID' 2-methylnaphthalene 'matching entry' bmse000537 1 no NMRShiftDB 10008957 ? 2-methylnaphthalene 'matching entry' bmse000537 1 no ChemDB 5041156 ? 2-methylnaphthalene 'matching entry' bmse000537 1 no NCGC NCGC00091415-01 ? 2-methylnaphthalene 'matching entry' bmse000537 1 no DTP/NCI 3575 ? 2-methylnaphthalene 'matching entry' bmse000537 1 no 'Comparative Toxicogenomics Database' C027384 ? 2-methylnaphthalene 'matching entry' bmse000537 1 no 'NIST Chemistry WebBook' 2398419765 ? 2-methylnaphthalene 'matching entry' bmse000537 1 yes MMCD cq_09942 ? 2-methylnaphthalene 'matching entry' bmse000537 1 yes MDL MFCD00004118 ? 2-methylnaphthalene 'matching entry' bmse000537 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 bmse000537 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000537 _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.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 2-methylnaphthalene 'natural abundance' 1 $2-methylnaphthalene Solute Saturated 1 Sigma 2-methylnaphthalene n/a bmse000537 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000537 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000537 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 bmse000537 _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 bmse000537 1 temperature 298 K bmse000537 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000537 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000537 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000537 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000537 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000537 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000537 2 Processing bmse000537 2 'Data analysis' bmse000537 2 'Peak picking' bmse000537 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000537 _Software.ID 3 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000537 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000537 3 'Data analysis' bmse000537 3 'Peak picking' bmse000537 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000537 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000537 _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_400 bmse000537 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000537 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000537 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000537 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000537 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000537 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000537 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000537 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' bmse000537 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000537 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000537 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000537 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000537 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000537 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000537 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000537 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000537 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000537 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000537 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000537 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000537 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000537 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000537 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000537 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 bmse000537 _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 bmse000537 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000537 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 bmse000537 _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 bmse000537 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000537 1 3 '1D 13C' 1 $sample_1 bmse000537 1 4 '1D DEPT90' 1 $sample_1 bmse000537 1 5 '1D DEPT135' 1 $sample_1 bmse000537 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000537 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000537 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000537 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_3 bmse000537 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 C11 C 13 136.294 4 C1 bmse000537 1 2 1 1 1 C11 C 13 134.329 4 C1 bmse000537 1 3 1 1 1 C10 C 13 136.294 4 C2 bmse000537 1 4 1 1 1 C10 C 13 134.329 4 C2 bmse000537 1 5 1 1 1 C9 C 13 138.081 1 C3 bmse000537 1 6 1 1 1 C8 C 13 129.469 1 C4 bmse000537 1 7 1 1 1 C7 C 13 130.326 4 C5 bmse000537 1 8 1 1 1 C7 C 13 130.235 4 C5 bmse000537 1 9 1 1 1 C7 C 13 129.867 4 C5 bmse000537 1 10 1 1 1 C6 C 13 130.753 1 C6 bmse000537 1 11 1 1 1 C5 C 13 130.326 4 C7 bmse000537 1 12 1 1 1 C5 C 13 130.235 4 C7 bmse000537 1 13 1 1 1 C5 C 13 129.867 4 C7 bmse000537 1 14 1 1 1 C4 C 13 130.326 4 C8 bmse000537 1 15 1 1 1 C4 C 13 130.235 4 C8 bmse000537 1 16 1 1 1 C4 C 13 129.867 4 C8 bmse000537 1 17 1 1 1 C1 C 13 24.369 1 C9 bmse000537 1 18 1 1 1 C3 C 13 128.503 4 C10 bmse000537 1 19 1 1 1 C3 C 13 127.589 4 C10 bmse000537 1 20 1 1 1 C2 C 13 128.503 4 C11 bmse000537 1 21 1 1 1 C2 C 13 127.589 4 C11 bmse000537 1 22 1 1 1 H21 H 1 7.604 1 H12 bmse000537 1 23 1 1 1 H20 H 1 7.755 4 H13 bmse000537 1 24 1 1 1 H19 H 1 7.306 1 H14 bmse000537 1 25 1 1 1 H18 H 1 7.755 4 H15 bmse000537 1 26 1 1 1 H17 H 1 7.755 4 H16 bmse000537 1 27 1 1 1 H12 H 1 2.508 1 H17 bmse000537 1 28 1 1 1 H13 H 1 2.508 1 H18 bmse000537 1 29 1 1 1 H14 H 1 2.508 1 H19 bmse000537 1 30 1 1 1 H16 H 1 7.412 4 H20 bmse000537 1 31 1 1 1 H15 H 1 7.412 4 H21 bmse000537 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 bmse000537 _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' 4807.69230769231 bmse000537 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 3 $software_3 bmse000537 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000537 1 2 bmse000537 1 3 bmse000537 1 4 bmse000537 1 5 bmse000537 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 3 0.5 integration bmse000537 1 2 1 0.5 integration bmse000537 1 3 2 0.5 integration bmse000537 1 4 1 0.5 integration bmse000537 1 5 3 0.5 integration bmse000537 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 7.755 m bmse000537 1 2 1 7.604 s bmse000537 1 3 1 7.412 m bmse000537 1 4 1 7.306 d bmse000537 1 5 1 2.508 s bmse000537 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 7.755 1 1 1 1 H20 bmse000537 1 1 1 7.755 1 1 1 1 H18 bmse000537 1 1 1 7.755 1 1 1 1 H17 bmse000537 1 2 1 7.604 1 1 1 1 H21 bmse000537 1 3 1 7.412 1 1 1 1 H16 bmse000537 1 3 1 7.412 1 1 1 1 H15 bmse000537 1 4 1 7.306 1 1 1 1 H19 bmse000537 1 5 1 2.508 1 1 1 1 H12 bmse000537 1 5 1 2.508 1 1 1 1 H13 bmse000537 1 5 1 2.508 1 1 1 1 H14 bmse000537 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000537 1 2 bmse000537 1 3 bmse000537 1 4 bmse000537 1 5 bmse000537 1 6 bmse000537 1 7 bmse000537 1 8 bmse000537 1 9 bmse000537 1 10 bmse000537 1 11 bmse000537 1 12 bmse000537 1 13 bmse000537 1 14 bmse000537 1 15 bmse000537 1 16 bmse000537 1 17 bmse000537 1 18 bmse000537 1 19 bmse000537 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 409787 Height bmse000537 1 2 475969 Height bmse000537 1 3 498360 Height bmse000537 1 4 671076 Height bmse000537 1 5 579531 Height bmse000537 1 6 683053 Height bmse000537 1 7 762602 Height bmse000537 1 8 170393 Height bmse000537 1 9 403112 Height bmse000537 1 10 405291 Height bmse000537 1 11 656104 Height bmse000537 1 12 669254 Height bmse000537 1 13 422161 Height bmse000537 1 14 181593 Height bmse000537 1 15 444845 Height bmse000537 1 16 446863 Height bmse000537 1 17 413528 Height bmse000537 1 18 413632 Height bmse000537 1 19 3890359 Height bmse000537 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.796 bmse000537 1 2 1 7.777 bmse000537 1 3 1 7.754 bmse000537 1 4 1 7.746 bmse000537 1 5 1 7.735 bmse000537 1 6 1 7.725 bmse000537 1 7 1 7.605 bmse000537 1 8 1 7.449 bmse000537 1 9 1 7.434 bmse000537 1 10 1 7.432 bmse000537 1 11 1 7.414 bmse000537 1 12 1 7.411 bmse000537 1 13 1 7.393 bmse000537 1 14 1 7.377 bmse000537 1 15 1 7.320 bmse000537 1 16 1 7.317 bmse000537 1 17 1 7.299 bmse000537 1 18 1 7.296 bmse000537 1 19 1 2.508 bmse000537 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 bmse000537 _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' 24038.4615384615 bmse000537 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 3 $software_3 bmse000537 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000537 2 2 bmse000537 2 3 bmse000537 2 4 bmse000537 2 5 bmse000537 2 6 bmse000537 2 7 bmse000537 2 8 bmse000537 2 9 bmse000537 2 10 bmse000537 2 11 bmse000537 2 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 1 138.081 s bmse000537 2 2 1 136.294 ? bmse000537 2 3 1 134.329 ? bmse000537 2 4 1 130.753 ? bmse000537 2 5 1 130.33 ? bmse000537 2 6 1 130.239 ? bmse000537 2 7 1 129.867 ? bmse000537 2 8 1 129.469 ? bmse000537 2 9 1 128.503 ? bmse000537 2 10 1 127.589 ? bmse000537 2 11 1 24.369 ? bmse000537 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 1 138.081 1 1 1 1 C9 bmse000537 2 2 1 136.294 1 1 1 1 C11 bmse000537 2 2 1 136.294 1 1 1 1 C10 bmse000537 2 3 1 134.329 1 1 1 1 C11 bmse000537 2 3 1 134.329 1 1 1 1 C10 bmse000537 2 4 1 130.753 1 1 1 1 C6 bmse000537 2 5 1 130.33 1 1 1 1 C7 bmse000537 2 5 1 130.33 1 1 1 1 C5 bmse000537 2 5 1 130.33 1 1 1 1 C4 bmse000537 2 6 1 130.239 1 1 1 1 C7 bmse000537 2 6 1 130.239 1 1 1 1 C5 bmse000537 2 6 1 130.239 1 1 1 1 C4 bmse000537 2 7 1 129.867 1 1 1 1 C7 bmse000537 2 7 1 129.867 1 1 1 1 C5 bmse000537 2 7 1 129.867 1 1 1 1 C4 bmse000537 2 8 1 129.469 1 1 1 1 C8 bmse000537 2 9 1 128.503 1 1 1 1 C3 bmse000537 2 9 1 128.503 1 1 1 1 C2 bmse000537 2 10 1 127.589 1 1 1 1 C3 bmse000537 2 10 1 127.589 1 1 1 1 C2 bmse000537 2 11 1 24.369 1 1 1 1 C1 bmse000537 2 ? ? ? 1 1 1 1 ? bmse000537 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000537 2 2 bmse000537 2 3 bmse000537 2 4 bmse000537 2 5 bmse000537 2 6 bmse000537 2 7 bmse000537 2 8 bmse000537 2 9 bmse000537 2 10 bmse000537 2 11 bmse000537 2 12 bmse000537 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 -224358768 Height bmse000537 2 2 192532752 Height bmse000537 2 3 128779216 Height bmse000537 2 4 168537680 Height bmse000537 2 5 799988352 Height bmse000537 2 6 584987584 Height bmse000537 2 7 697285504 Height bmse000537 2 8 608510720 Height bmse000537 2 9 738522496 Height bmse000537 2 10 747354496 Height bmse000537 2 11 903681024 Height bmse000537 2 12 461317280 Height bmse000537 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 1 241.585 bmse000537 2 2 1 138.094 bmse000537 2 3 1 136.305 bmse000537 2 4 1 134.339 bmse000537 2 5 1 130.767 bmse000537 2 6 1 130.341 bmse000537 2 7 1 130.248 bmse000537 2 8 1 129.882 bmse000537 2 9 1 129.485 bmse000537 2 10 1 128.512 bmse000537 2 11 1 127.603 bmse000537 2 12 1 24.393 bmse000537 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 bmse000537 _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' 24038.4615384615 bmse000537 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 3 $software_3 bmse000537 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000537 3 2 bmse000537 3 3 bmse000537 3 4 bmse000537 3 5 bmse000537 3 6 bmse000537 3 7 bmse000537 3 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 1 130.753 s bmse000537 3 2 1 130.326 ? bmse000537 3 3 1 130.235 ? bmse000537 3 4 1 129.867 ? bmse000537 3 5 1 129.469 ? bmse000537 3 6 1 128.504 ? bmse000537 3 7 1 127.589 ? bmse000537 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 1 130.753 1 1 1 1 C6 bmse000537 3 2 1 130.326 1 1 1 1 C7 bmse000537 3 2 1 130.326 1 1 1 1 C5 bmse000537 3 2 1 130.326 1 1 1 1 C4 bmse000537 3 3 1 130.235 1 1 1 1 C7 bmse000537 3 3 1 130.235 1 1 1 1 C5 bmse000537 3 3 1 130.235 1 1 1 1 C4 bmse000537 3 4 1 129.867 1 1 1 1 C7 bmse000537 3 4 1 129.867 1 1 1 1 C5 bmse000537 3 4 1 129.867 1 1 1 1 C4 bmse000537 3 5 1 129.469 1 1 1 1 C8 bmse000537 3 6 1 128.504 1 1 1 1 C3 bmse000537 3 6 1 128.504 1 1 1 1 C2 bmse000537 3 7 1 127.589 1 1 1 1 C3 bmse000537 3 7 1 127.589 1 1 1 1 C2 bmse000537 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 bmse000537 _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' 24038.4615384615 bmse000537 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 3 $software_3 bmse000537 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000537 4 2 bmse000537 4 3 bmse000537 4 4 bmse000537 4 5 bmse000537 4 6 bmse000537 4 7 bmse000537 4 8 bmse000537 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 130.753 positive s bmse000537 4 2 1 130.326 positive ? bmse000537 4 3 1 130.235 positive ? bmse000537 4 4 1 129.867 positive ? bmse000537 4 5 1 129.469 positive ? bmse000537 4 6 1 128.504 positive ? bmse000537 4 7 1 127.589 positive ? bmse000537 4 8 1 24.366 positive ? bmse000537 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 1 130.753 1 1 1 1 C6 bmse000537 4 2 1 130.326 1 1 1 1 C7 bmse000537 4 2 1 130.326 1 1 1 1 C5 bmse000537 4 2 1 130.326 1 1 1 1 C4 bmse000537 4 3 1 130.235 1 1 1 1 C7 bmse000537 4 3 1 130.235 1 1 1 1 C5 bmse000537 4 3 1 130.235 1 1 1 1 C4 bmse000537 4 4 1 129.867 1 1 1 1 C7 bmse000537 4 4 1 129.867 1 1 1 1 C5 bmse000537 4 4 1 129.867 1 1 1 1 C4 bmse000537 4 5 1 129.469 1 1 1 1 C8 bmse000537 4 6 1 128.504 1 1 1 1 C3 bmse000537 4 6 1 128.504 1 1 1 1 C2 bmse000537 4 7 1 127.589 1 1 1 1 C3 bmse000537 4 7 1 127.589 1 1 1 1 C2 bmse000537 4 8 1 24.366 1 1 1 1 C1 bmse000537 4 stop_ save_