data_bmse000444 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000444 _Entry.Title 4-hydroxy-3-methoxybenzyl _Entry.Version_type update _Entry.Submission_date 2008-02-05 _Entry.Accession_date 2008-02-05 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-02-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000444 _Entry.BMRB_internal_directory_name 4_hydroxy_3_methoxybenzyl_alcohol loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000444 2 Ian Lewis ? bmse000444 3 Francisca Jofre ? bmse000444 4 Mark Anderson E. bmse000444 5 John Markley L. bmse000444 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 bmse000444 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000444 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 0 bmse000444 '1H chemical shifts' 0 bmse000444 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 . . 2008-02-05 2008-02-05 original BMRB 'Original spectra from MMC' bmse000444 2 . . 2008-02-28 2008-02-05 update BMRB 'Fixed mismatch between software ids and framecodes' bmse000444 3 . . 2008-06-02 2008-02-05 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000444 4 . . 2008-07-09 2008-02-05 update BMRB 'fixed misplaced 2D coordinates' bmse000444 5 . . 2008-10-21 2008-02-05 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000444 6 . . 2008-10-21 2008-02-05 update BMRB 'Added assembly and entity information' bmse000444 7 . . 2008-10-28 2008-02-05 update BMRB 'added image and structure file paths' bmse000444 8 . . 2008-11-03 2008-02-05 update BMRB 'Altered tag names due to dictionary update' bmse000444 9 . . 2009-07-20 2008-02-05 update BMRB 'Updated the InChI string to match PubChem' bmse000444 10 . . 2010-11-11 2008-02-05 update BMRB 'Reset sweep widths to those found in parameter files' bmse000444 11 . . 2011-03-04 2008-02-05 update BMRB 'Fixed peak list ID issue' bmse000444 12 . . 2011-04-04 2008-02-05 update BMRB 'Added Provenance tag to chem_comp' bmse000444 13 . . 2011-09-09 2008-02-05 update BMRB 'Brought up to date with latest Dictionary' bmse000444 14 . . 2011-09-21 2008-02-05 update BMRB 'Standardized Experiment_file data paths' bmse000444 15 . . 2011-09-21 2008-02-05 update BMRB 'Added base dir to data file path' bmse000444 16 . . 2011-12-14 2008-02-05 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000444 17 . . 2012-09-13 2008-02-05 update BMRB 'Added PubChem SID 85165233 to database loop' bmse000444 18 . . 2012-10-17 2008-02-05 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000444 19 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000444 20 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000444 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000444 _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. bmse000444 1 2 T. Barrett T. ? bmse000444 1 3 D. Benson D. A. bmse000444 1 4 S. Bryant S. H. bmse000444 1 5 K. Canese K. ? bmse000444 1 6 V. Chetvenin V. ? bmse000444 1 7 D. Church D. M. bmse000444 1 8 M. DiCuccio M. ? bmse000444 1 9 R. Edgar R. ? bmse000444 1 10 S. Federhen S. ? bmse000444 1 11 L. Geer L. Y. bmse000444 1 12 W. Helmberg W. ? bmse000444 1 13 Y. Kapustin Y. ? bmse000444 1 14 D. Kenton D. L. bmse000444 1 15 O. Khovayko O. ? bmse000444 1 16 D. Lipman D. J. bmse000444 1 17 T. Madden T. L. bmse000444 1 18 D. Maglott D. R. bmse000444 1 19 J. Ostell J. ? bmse000444 1 20 K. Pruitt K. D. bmse000444 1 21 G. Schuler G. D. bmse000444 1 22 L. Schriml L. M. bmse000444 1 23 E. Sequeira E. ? bmse000444 1 24 S. Sherry S. T. bmse000444 1 25 K. Sirotkin K. ? bmse000444 1 26 A. Souvorov A. ? bmse000444 1 27 G. Starchenko G. ? bmse000444 1 28 T. Suzek T. O. bmse000444 1 29 R. Tatusov R. ? bmse000444 1 30 T. Tatusova T. A. bmse000444 1 31 L. Bagner L. ? bmse000444 1 32 E. Yaschenko E. ? bmse000444 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000444 _Assembly.ID 1 _Assembly.Name '4-hydroxy-3-methoxybenzyl alcohol' _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 4-hydroxy-3-methoxybenzyl 1 $4-hydroxy-3-methoxybenzyl yes native no no bmse000444 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_4-hydroxy-3-methoxybenzyl _Entity.Sf_category entity _Entity.Sf_framecode 4-hydroxy-3-methoxybenzyl _Entity.Entry_ID bmse000444 _Entity.ID 1 _Entity.Name '4-hydroxy-3-methoxybenzyl alcohol' _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 bmse000444 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 bmse000444 _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 $4-hydroxy-3-methoxybenzyl n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000444 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 bmse000444 _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 $4-hydroxy-3-methoxybenzyl 'chemical synthesis' bmse000444 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 bmse000444 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name '4-hydroxy-3-methoxybenzyl alcohol' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000444 _Chem_comp.InChI_code InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C8 H10 O3' _Chem_comp.Formula_weight 154.1632 _Chem_comp.Formula_mono_iso_wt_nat 154.0629941873 _Chem_comp.Formula_mono_iso_wt_13C 162.0898328897 _Chem_comp.Formula_mono_iso_wt_15N 154.0629941873 _Chem_comp.Formula_mono_iso_wt_13C_15N 162.0898328897 _Chem_comp.Image_file_name bmse000444.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000444.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 'Vanillyl alcohol' synonym bmse000444 1 4-Hydroxy-3-methoxy-benzenemethanol synonym bmse000444 1 4-(Hydroxymethyl)-2-methoxyphenol synonym bmse000444 1 '4-Hydroxy-3-methoxybenzyl alcohol' synonym bmse000444 1 4-hydroxy-3-methoxy-benzenemethanol synonym bmse000444 1 4-Hydroxy-3-methoxyphenylmethanol synonym bmse000444 1 '3-Methoxy-4-hydroxybenzyl alcohol' synonym bmse000444 1 'Vanillin alcohol' synonym bmse000444 1 '4-hydroxy-3-methoxybenzyl alcohol' synonym bmse000444 1 'Vanillic alcohol' synonym bmse000444 1 '4-HYDROXY-3-METHOXY-BENZYL ALCOHOL' synonym bmse000444 1 4-Hydroxy-3-methoxybenzenemethanol synonym bmse000444 1 4-(hydroxymethyl)-2-methoxyphenol synonym bmse000444 1 '4-Hydroxy-3-methoxyphenyl methanol' synonym bmse000444 1 'Benzenemethanol, 4-hydroxy-3-methoxy-' synonym bmse000444 1 4-hydroxy-3-methoxybenzenemethanol synonym bmse000444 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/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3 INCHI na na bmse000444 1 InChI=1S/C8H10O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-4,9-10H,5H2,1H3 INCHI ALATIS 3.003 bmse000444 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-(hydroxymethyl)-2-methoxyphenol PUBCHEM_IUPAC_NAME bmse000444 1 2-methoxy-4-methylol-phenol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000444 1 4-(hydroxymethyl)-2-methoxy-phenol PUBCHEM_IUPAC_OPENEYE_NAME bmse000444 1 4-(hydroxymethyl)-2-methoxyphenol PUBCHEM_IUPAC_CAS_NAME bmse000444 1 4-(hydroxymethyl)-2-methoxy-phenol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000444 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical COC1=C(C=CC(=C1)CO)O bmse000444 1 isomeric COC1=C(C=CC(=C1)CO)O bmse000444 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 O11 O 4.2690 1.9050 1 bmse000444 1 O10 O 2.5369 0.9050 2 bmse000444 1 O9 O 6.0010 -2.0950 3 bmse000444 1 C6 C 5.1350 -0.5950 4 bmse000444 1 C4 C 5.1350 0.4050 5 bmse000444 1 C8 C 4.2690 0.9050 6 bmse000444 1 C2 C 4.2690 -1.0950 7 bmse000444 1 C7 C 3.4030 0.4050 8 bmse000444 1 C5 C 6.0010 -1.0950 9 bmse000444 1 C3 C 3.4030 -0.5950 10 bmse000444 1 C1 C 5.1350 2.4050 11 bmse000444 1 H17 H 5.6719 0.7150 12 bmse000444 1 H15 H 4.2690 -1.7150 13 bmse000444 1 H18 H 6.6116 -1.2027 14 bmse000444 1 H19 H 6.2131 -0.5124 15 bmse000444 1 H16 H 2.8660 -0.9050 16 bmse000444 1 H14 H 4.8250 2.9419 17 bmse000444 1 H13 H 5.6719 2.7150 18 bmse000444 1 H12 H 5.4450 1.8681 19 bmse000444 1 H21 H 2.0000 0.5950 20 bmse000444 1 H20 H 6.5380 -2.4050 21 bmse000444 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O11 O1 BMRB bmse000444 1 O10 O2 BMRB bmse000444 1 O9 O3 BMRB bmse000444 1 C6 C4 BMRB bmse000444 1 C4 C5 BMRB bmse000444 1 C8 C6 BMRB bmse000444 1 C2 C7 BMRB bmse000444 1 C7 C8 BMRB bmse000444 1 C5 C9 BMRB bmse000444 1 C3 C10 BMRB bmse000444 1 C1 C11 BMRB bmse000444 1 H17 H12 BMRB bmse000444 1 H15 H13 BMRB bmse000444 1 H18 H14 BMRB bmse000444 1 H19 H15 BMRB bmse000444 1 H16 H16 BMRB bmse000444 1 H14 H17 BMRB bmse000444 1 H13 H18 BMRB bmse000444 1 H12 H19 BMRB bmse000444 1 H21 H20 BMRB bmse000444 1 H20 H21 BMRB bmse000444 1 O11 O11 ALATIS bmse000444 1 O10 O10 ALATIS bmse000444 1 O9 O9 ALATIS bmse000444 1 C6 C6 ALATIS bmse000444 1 C4 C4 ALATIS bmse000444 1 C8 C8 ALATIS bmse000444 1 C2 C2 ALATIS bmse000444 1 C7 C7 ALATIS bmse000444 1 C5 C5 ALATIS bmse000444 1 C3 C3 ALATIS bmse000444 1 C1 C1 ALATIS bmse000444 1 H17 H17 ALATIS bmse000444 1 H15 H15 ALATIS bmse000444 1 H18 H18 ALATIS bmse000444 1 H19 H19 ALATIS bmse000444 1 H16 H16 ALATIS bmse000444 1 H14 H14 ALATIS bmse000444 1 H13 H13 ALATIS bmse000444 1 H12 H12 ALATIS bmse000444 1 H21 H21 ALATIS bmse000444 1 H20 H20 ALATIS bmse000444 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 O11 C8 bmse000444 1 2 covalent SING O11 C1 bmse000444 1 3 covalent SING O10 C7 bmse000444 1 4 covalent SING O10 H21 bmse000444 1 5 covalent SING O9 C5 bmse000444 1 6 covalent SING O9 H20 bmse000444 1 7 covalent DOUB C6 C4 bmse000444 1 8 covalent SING C6 C2 bmse000444 1 9 covalent SING C6 C5 bmse000444 1 10 covalent SING C4 C8 bmse000444 1 11 covalent SING C4 H17 bmse000444 1 12 covalent DOUB C8 C7 bmse000444 1 13 covalent DOUB C2 C3 bmse000444 1 14 covalent SING C2 H15 bmse000444 1 15 covalent SING C7 C3 bmse000444 1 16 covalent SING C5 H18 bmse000444 1 17 covalent SING C5 H19 bmse000444 1 18 covalent SING C3 H16 bmse000444 1 19 covalent SING C1 H14 bmse000444 1 20 covalent SING C1 H13 bmse000444 1 21 covalent SING C1 H12 bmse000444 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 85165233 sid '4-hydroxy-3-methoxybenzyl alcohol' 'matching entry' bmse000444 1 no PubChem 62348 cid '4-hydroxy-3-methoxybenzyl alcohol' 'matching entry' bmse000444 1 no PubChem 12039109 sid '4-hydroxy-3-methoxybenzyl alcohol' 'matching entry' bmse000444 1 no PubChem 5569743 sid '4-hydroxy-3-methoxybenzyl alcohol' 'matching entry' bmse000444 1 no PubChem 43119474 sid '4-hydroxy-3-methoxybenzyl alcohol' 'matching entry' bmse000444 1 no PubChem 14709007 sid '4-hydroxy-3-methoxybenzyl alcohol' 'matching entry' bmse000444 1 no PubChem 10524173 sid '4-hydroxy-3-methoxybenzyl alcohol' 'matching entry' bmse000444 1 no PubChem 24879486 sid '4-hydroxy-3-methoxybenzyl alcohol' 'matching entry' bmse000444 1 no PubChem 8553 sid '4-hydroxy-3-methoxybenzyl alcohol' 'matching entry' bmse000444 1 no PubChem 8144527 sid '4-hydroxy-3-methoxybenzyl alcohol' 'matching entry' bmse000444 1 no PubChem 7985449 sid '4-hydroxy-3-methoxybenzyl alcohol' 'matching entry' bmse000444 1 no PubChem 203633 sid '4-hydroxy-3-methoxybenzyl alcohol' 'matching entry' bmse000444 1 no 'CAS Registry' 498-00-0 'registry number' '4-hydroxy-3-methoxybenzyl alcohol' 'matching entry' bmse000444 1 no Sigma-Aldrich 55570_FLUKA ? '4-hydroxy-3-methoxybenzyl alcohol' 'matching entry' bmse000444 1 no ChEBI CHEBI:18353 ? '4-hydroxy-3-methoxybenzyl alcohol' 'matching entry' bmse000444 1 no ChemIDplus 000498000 ? '4-hydroxy-3-methoxybenzyl alcohol' 'matching entry' bmse000444 1 no ChemSpider 56139 ? '4-hydroxy-3-methoxybenzyl alcohol' 'matching entry' bmse000444 1 no EINECS 207-852-4 ? '4-hydroxy-3-methoxybenzyl alcohol' 'matching entry' bmse000444 1 no 'CambridgeSoft Corporation' 10088 ? '4-hydroxy-3-methoxybenzyl alcohol' 'matching entry' bmse000444 1 no ZINC ZINC00164388 ? '4-hydroxy-3-methoxybenzyl alcohol' 'matching entry' bmse000444 1 no UM-BBD c0588 ? '4-hydroxy-3-methoxybenzyl alcohol' 'matching entry' bmse000444 1 no KEGG C06317 'compound ID' '4-hydroxy-3-methoxybenzyl alcohol' 'matching entry' bmse000444 1 no ChemDB 4734582 ? '4-hydroxy-3-methoxybenzyl alcohol' 'matching entry' bmse000444 1 no 'NIST Chemistry WebBook' 869742710 ? '4-hydroxy-3-methoxybenzyl alcohol' 'matching entry' bmse000444 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 bmse000444 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000444 _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 '4-hydroxy-3-methoxybenzyl alcohol' 'natural abundance' 1 $4-hydroxy-3-methoxybenzyl Solute 100 mM Sigma '4-hydroxy-3-methoxybenzyl alcohol' bmse000444 1 2 D2O ? 1 ? Solvent 100 % ? ? bmse000444 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? bmse000444 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? bmse000444 1 5 DSS ? 1 ? Reference 500 uM ? ? bmse000444 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 bmse000444 _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 7.4 pH bmse000444 1 temperature 298 K bmse000444 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000444 _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' bmse000444 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000444 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000444 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000444 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000444 2 Processing bmse000444 2 'Data analysis' bmse000444 2 'Peak picking' bmse000444 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000444 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000444 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000444 3 'Peak picking' bmse000444 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000444 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000444 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000444 4 'Peak picking' bmse000444 4 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 bmse000444 _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 bmse000444 _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 bmse000444 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000444 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000444 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000444 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000444 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000444 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000444 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' bmse000444 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000444 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000444 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000444 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000444 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000444 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000444 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000444 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000444 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000444 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000444 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000444 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000444 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000444 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 bmse000444 _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 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000444 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000444 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 bmse000444 _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 bmse000444 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000444 1 3 '1D 13C' 1 $sample_1 bmse000444 1 4 '1D DEPT90' 1 $sample_1 bmse000444 1 5 '1D DEPT135' 1 $sample_1 bmse000444 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000444 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000444 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_2 bmse000444 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 C6 C 13 135.655 1 C4 bmse000444 1 2 1 1 1 C4 C 13 114.83 1 C5 bmse000444 1 3 1 1 1 C8 C 13 150.076 1 C6 bmse000444 1 4 1 1 1 C2 C 13 123.518 1 C7 bmse000444 1 5 1 1 1 C7 C 13 147.084 1 C8 bmse000444 1 6 1 1 1 C5 C 13 66.492 1 C9 bmse000444 1 7 1 1 1 C3 C 13 118.171 1 C10 bmse000444 1 8 1 1 1 C1 C 13 58.608 1 C11 bmse000444 1 9 1 1 1 H17 H 1 7.039 1 H12 bmse000444 1 10 1 1 1 H15 H 1 6.902 4 H13 bmse000444 1 11 1 1 1 H18 H 1 4.542 1 H14 bmse000444 1 12 1 1 1 H19 H 1 4.542 1 H15 bmse000444 1 13 1 1 1 H16 H 1 6.902 4 H16 bmse000444 1 14 1 1 1 H14 H 1 3.869 1 H17 bmse000444 1 15 1 1 1 H13 H 1 3.869 1 H18 bmse000444 1 16 1 1 1 H12 H 1 3.869 1 H19 bmse000444 1 stop_ save_ ######################### # Spectral peak lists # ######################### 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 bmse000444 _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 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' 30303.0303030303 bmse000444 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 2 $software_2 bmse000444 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000444 1 2 bmse000444 1 3 bmse000444 1 4 bmse000444 1 5 bmse000444 1 6 bmse000444 1 7 bmse000444 1 8 bmse000444 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 25.879 Height bmse000444 1 2 33.374 Height bmse000444 1 3 35.733 Height bmse000444 1 4 83.361 Height bmse000444 1 5 84.881 Height bmse000444 1 6 64.413 Height bmse000444 1 7 108.344 Height bmse000444 1 8 62.017 Height bmse000444 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 1 150.082 bmse000444 1 2 1 147.098 bmse000444 1 3 1 135.661 bmse000444 1 4 1 123.534 bmse000444 1 5 1 118.184 bmse000444 1 6 1 114.842 bmse000444 1 7 1 66.513 bmse000444 1 8 1 58.623 bmse000444 1 stop_ save_ 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 bmse000444 _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 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' 7002.80112044818 bmse000444 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 2 $software_2 bmse000444 2 4 $software_4 bmse000444 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000444 2 2 bmse000444 2 3 bmse000444 2 4 bmse000444 2 5 bmse000444 2 6 bmse000444 2 7 bmse000444 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 17.596 Height bmse000444 2 2 4.391 Height bmse000444 2 3 21.433 Height bmse000444 2 4 15.317 Height bmse000444 2 5 4.194 Height bmse000444 2 6 56.317 Height bmse000444 2 7 101.330 Height bmse000444 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 7.041 bmse000444 2 2 1 6.922 bmse000444 2 3 1 6.906 bmse000444 2 4 1 6.898 bmse000444 2 5 1 6.879 bmse000444 2 6 1 4.542 bmse000444 2 7 1 3.869 bmse000444 2 stop_ save_