data_bmse000473 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000473 _Entry.Title 3-(2-hydroxyethyl)indole _Entry.Version_type update _Entry.Submission_date 2008-04-17 _Entry.Accession_date 2008-04-17 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-04-17 _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/BMSE000473 _Entry.BMRB_internal_directory_name 3_2_hydroxyethyl_indole loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000473 2 Mark Anderson E. bmse000473 3 John Markley L. bmse000473 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 bmse000473 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000473 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 10 bmse000473 '1H chemical shifts' 9 bmse000473 '1H chemical shifts' 9 bmse000473 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 . . 2008-04-17 2008-04-17 original BMRB 'Original spectra from MMC' bmse000473 2 . . 2008-06-17 2008-04-17 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000473 3 . . 2008-07-09 2008-04-17 update BMRB 'fixed misplaced 2D coordinates' bmse000473 4 . . 2008-10-21 2008-04-17 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000473 5 . . 2008-10-21 2008-04-17 update BMRB 'Added assembly and entity information' bmse000473 6 . . 2008-10-28 2008-04-17 update BMRB 'added image and structure file paths' bmse000473 7 . . 2008-11-03 2008-04-17 update BMRB 'Altered tag names due to dictionary update' bmse000473 8 . . 2009-06-03 2008-04-17 update Author 'Updated data with new 13C reference' bmse000473 9 . . 2009-06-04 2008-04-17 update Author 'Updated data with new 13C reference' bmse000473 10 . . 2009-06-18 2008-04-17 update Author 'removed previous assignments,' bmse000473 11 . . 2009-06-18 2008-04-17 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000473 12 . . 2009-07-20 2008-04-17 update BMRB 'Updated the InChI string to match PubChem' bmse000473 13 . . 2010-02-12 2008-04-17 update Author 'updated peak lists and data because of new referencing' bmse000473 14 . . 2010-11-11 2008-04-17 update BMRB 'Reset sweep widths to those found in parameter files' bmse000473 15 . . 2011-01-31 2008-04-17 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000473 16 . . 2011-03-04 2008-04-17 update BMRB 'Fixed peak list ID issue' bmse000473 17 . . 2011-04-04 2008-04-17 update BMRB 'Added Provenance tag to chem_comp' bmse000473 18 . . 2011-04-11 2008-04-17 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000473 19 . . 2011-09-09 2008-04-17 update BMRB 'Brought up to date with latest Dictionary' bmse000473 20 . . 2011-09-21 2008-04-17 update BMRB 'Standardized Experiment_file data paths' bmse000473 21 . . 2011-09-21 2008-04-17 update BMRB 'Added base dir to data file path' bmse000473 22 . . 2011-12-14 2008-04-17 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000473 23 . . 2012-09-13 2008-04-17 update BMRB 'Added PubChem SID 85165259 to database loop' bmse000473 24 . . 2012-10-17 2008-04-17 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000473 25 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000473 26 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000473 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000473 _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. bmse000473 1 2 T. Barrett T. ? bmse000473 1 3 D. Benson D. A. bmse000473 1 4 S. Bryant S. H. bmse000473 1 5 K. Canese K. ? bmse000473 1 6 V. Chetvenin V. ? bmse000473 1 7 D. Church D. M. bmse000473 1 8 M. DiCuccio M. ? bmse000473 1 9 R. Edgar R. ? bmse000473 1 10 S. Federhen S. ? bmse000473 1 11 L. Geer L. Y. bmse000473 1 12 W. Helmberg W. ? bmse000473 1 13 Y. Kapustin Y. ? bmse000473 1 14 D. Kenton D. L. bmse000473 1 15 O. Khovayko O. ? bmse000473 1 16 D. Lipman D. J. bmse000473 1 17 T. Madden T. L. bmse000473 1 18 D. Maglott D. R. bmse000473 1 19 J. Ostell J. ? bmse000473 1 20 K. Pruitt K. D. bmse000473 1 21 G. Schuler G. D. bmse000473 1 22 L. Schriml L. M. bmse000473 1 23 E. Sequeira E. ? bmse000473 1 24 S. Sherry S. T. bmse000473 1 25 K. Sirotkin K. ? bmse000473 1 26 A. Souvorov A. ? bmse000473 1 27 G. Starchenko G. ? bmse000473 1 28 T. Suzek T. O. bmse000473 1 29 R. Tatusov R. ? bmse000473 1 30 T. Tatusova T. A. bmse000473 1 31 L. Bagner L. ? bmse000473 1 32 E. Yaschenko E. ? bmse000473 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000473 _Assembly.ID 1 _Assembly.Name 3-(2-hydroxyethyl)indole _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 3-(2-hydroxyethyl)indole 1 $3-(2-hydroxyethyl)indole yes native no no bmse000473 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_3-(2-hydroxyethyl)indole _Entity.Sf_category entity _Entity.Sf_framecode 3-(2-hydroxyethyl)indole _Entity.Entry_ID bmse000473 _Entity.ID 1 _Entity.Name 3-(2-hydroxyethyl)indole _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 bmse000473 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 bmse000473 _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 $3-(2-hydroxyethyl)indole n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000473 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 bmse000473 _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 $3-(2-hydroxyethyl)indole 'chemical synthesis' bmse000473 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 bmse000473 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 3-(2-hydroxyethyl)indole _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000473 _Chem_comp.InChI_code InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H11 N O' _Chem_comp.Formula_weight 161.20044 _Chem_comp.Formula_mono_iso_wt_nat 161.0840639804 _Chem_comp.Formula_mono_iso_wt_13C 171.1176123584 _Chem_comp.Formula_mono_iso_wt_15N 162.0810988736 _Chem_comp.Formula_mono_iso_wt_13C_15N 172.1146472516 _Chem_comp.Image_file_name bmse000473.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000473.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 Tryptophol synonym bmse000473 1 3-(2-Hydroxyethyl)indole synonym bmse000473 1 1H-Indole-3-ethanol synonym bmse000473 1 3-(2-hydroxyethyl)indole synonym bmse000473 1 2-(1H-indol-3-yl)ethanol synonym bmse000473 1 Indole-3-ethanol synonym bmse000473 1 3-Indoleethanol synonym bmse000473 1 1H-indolyl-3-ethanol synonym bmse000473 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/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 INCHI na na bmse000473 1 InChI=1S/C10H11NO/c12-6-5-8-7-11-10-4-2-1-3-9(8)10/h1-4,7,11-12H,5-6H2 INCHI ALATIS 3.003 bmse000473 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-(1H-indol-3-yl)ethanol PUBCHEM_IUPAC_NAME bmse000473 1 2-(1H-indol-3-yl)ethanol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000473 1 2-(1H-indol-3-yl)ethanol PUBCHEM_IUPAC_OPENEYE_NAME bmse000473 1 2-(1H-indol-3-yl)ethanol PUBCHEM_IUPAC_CAS_NAME bmse000473 1 2-(1H-indol-3-yl)ethanol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000473 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CC=C2C(=C1)C(=CN2)CCO bmse000473 1 isomeric C1=CC=C2C(=C1)C(=CN2)CCO bmse000473 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 O12 O 6.2781 2.0891 1 bmse000473 1 N11 N 4.6783 -1.6276 2 bmse000473 1 C8 C 4.6783 -0.0182 3 bmse000473 1 C9 C 3.7321 -0.3229 4 bmse000473 1 C10 C 3.7321 -1.3229 5 bmse000473 1 C5 C 4.9889 0.9324 6 bmse000473 1 C7 C 5.2619 -0.8229 7 bmse000473 1 C3 C 2.8660 0.1771 8 bmse000473 1 C6 C 5.9674 1.1386 9 bmse000473 1 C4 C 2.8660 -1.8229 10 bmse000473 1 C1 C 2.0000 -0.3229 11 bmse000473 1 C2 C 2.0000 -1.3229 12 bmse000473 1 H17 H 4.9684 1.5520 13 bmse000473 1 H18 H 4.3751 1.0197 14 bmse000473 1 H21 H 5.8819 -0.8229 15 bmse000473 1 H22 H 4.8709 -2.2170 16 bmse000473 1 H15 H 2.8660 0.7971 17 bmse000473 1 H19 H 5.9880 0.5189 18 bmse000473 1 H20 H 6.5813 1.0512 19 bmse000473 1 H16 H 2.8660 -2.4429 20 bmse000473 1 H13 H 1.4631 -0.0129 21 bmse000473 1 H14 H 1.4631 -1.6329 22 bmse000473 1 H23 H 6.8848 2.2170 23 bmse000473 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O12 O1 BMRB bmse000473 1 N11 N2 BMRB bmse000473 1 C8 C3 BMRB bmse000473 1 C9 C4 BMRB bmse000473 1 C10 C5 BMRB bmse000473 1 C5 C6 BMRB bmse000473 1 C7 C7 BMRB bmse000473 1 C3 C8 BMRB bmse000473 1 C6 C9 BMRB bmse000473 1 C4 C10 BMRB bmse000473 1 C1 C11 BMRB bmse000473 1 C2 C12 BMRB bmse000473 1 H17 H13 BMRB bmse000473 1 H18 H14 BMRB bmse000473 1 H21 H15 BMRB bmse000473 1 H22 H16 BMRB bmse000473 1 H15 H17 BMRB bmse000473 1 H19 H18 BMRB bmse000473 1 H20 H19 BMRB bmse000473 1 H16 H20 BMRB bmse000473 1 H13 H21 BMRB bmse000473 1 H14 H22 BMRB bmse000473 1 H23 H23 BMRB bmse000473 1 O12 O12 ALATIS bmse000473 1 N11 N11 ALATIS bmse000473 1 C8 C8 ALATIS bmse000473 1 C9 C9 ALATIS bmse000473 1 C10 C10 ALATIS bmse000473 1 C5 C5 ALATIS bmse000473 1 C7 C7 ALATIS bmse000473 1 C3 C3 ALATIS bmse000473 1 C6 C6 ALATIS bmse000473 1 C4 C4 ALATIS bmse000473 1 C1 C1 ALATIS bmse000473 1 C2 C2 ALATIS bmse000473 1 H17 H17 ALATIS bmse000473 1 H18 H18 ALATIS bmse000473 1 H21 H21 ALATIS bmse000473 1 H22 H22 ALATIS bmse000473 1 H15 H15 ALATIS bmse000473 1 H19 H19 ALATIS bmse000473 1 H20 H20 ALATIS bmse000473 1 H16 H16 ALATIS bmse000473 1 H13 H13 ALATIS bmse000473 1 H14 H14 ALATIS bmse000473 1 H23 H23 ALATIS bmse000473 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 O12 C6 bmse000473 1 2 covalent SING O12 H23 bmse000473 1 3 covalent SING N11 C10 bmse000473 1 4 covalent SING N11 C7 bmse000473 1 5 covalent SING N11 H22 bmse000473 1 6 covalent SING C8 C9 bmse000473 1 7 covalent SING C8 C5 bmse000473 1 8 covalent DOUB C8 C7 bmse000473 1 9 covalent SING C9 C10 bmse000473 1 10 covalent DOUB C9 C3 bmse000473 1 11 covalent DOUB C10 C4 bmse000473 1 12 covalent SING C5 C6 bmse000473 1 13 covalent SING C5 H17 bmse000473 1 14 covalent SING C5 H18 bmse000473 1 15 covalent SING C7 H21 bmse000473 1 16 covalent SING C3 C1 bmse000473 1 17 covalent SING C3 H15 bmse000473 1 18 covalent SING C6 H19 bmse000473 1 19 covalent SING C6 H20 bmse000473 1 20 covalent SING C4 C2 bmse000473 1 21 covalent SING C4 H16 bmse000473 1 22 covalent DOUB C1 C2 bmse000473 1 23 covalent SING C1 H13 bmse000473 1 24 covalent SING C2 H14 bmse000473 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 85165259 sid 3-(2-hydroxyethyl)indole 'matching entry' bmse000473 1 no PubChem 10685 cid 3-(2-hydroxyethyl)indole 'matching entry' bmse000473 1 no PubChem 24900580 sid 3-(2-hydroxyethyl)indole 'matching entry' bmse000473 1 no PubChem 10525298 sid 3-(2-hydroxyethyl)indole 'matching entry' bmse000473 1 no PubChem 29229154 sid 3-(2-hydroxyethyl)indole 'matching entry' bmse000473 1 no PubChem 4206 sid 3-(2-hydroxyethyl)indole 'matching entry' bmse000473 1 no PubChem 866484 sid 3-(2-hydroxyethyl)indole 'matching entry' bmse000473 1 no PubChem 11380693 sid 3-(2-hydroxyethyl)indole 'matching entry' bmse000473 1 no PubChem 10404719 sid 3-(2-hydroxyethyl)indole 'matching entry' bmse000473 1 no PubChem 8143963 sid 3-(2-hydroxyethyl)indole 'matching entry' bmse000473 1 no 'CAS Registry' 526-55-6 'registry number' 3-(2-hydroxyethyl)indole 'matching entry' bmse000473 1 no Sigma-Aldrich T90301_ALDRICH ? 3-(2-hydroxyethyl)indole 'matching entry' bmse000473 1 no ChEBI CHEBI:17890 ? 3-(2-hydroxyethyl)indole 'matching entry' bmse000473 1 no ZINC ZINC00003252 ? 3-(2-hydroxyethyl)indole 'matching entry' bmse000473 1 no ChemSpider 10235 ? 3-(2-hydroxyethyl)indole 'matching entry' bmse000473 1 no KEGG C00955 'compound ID' 3-(2-hydroxyethyl)indole 'matching entry' bmse000473 1 no 'NIST Chemistry WebBook' 3669961540 ? 3-(2-hydroxyethyl)indole 'matching entry' bmse000473 1 no NIST 3669961540 ? 3-(2-hydroxyethyl)indole 'matching entry' bmse000473 1 yes MMCD cq_00650 ? 3-(2-hydroxyethyl)indole 'matching entry' bmse000473 1 yes MDL MFCD00005659 ? 3-(2-hydroxyethyl)indole 'matching entry' bmse000473 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 bmse000473 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000473 _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 3-(2-hydroxyethyl)indole 'natural abundance' 1 $3-(2-hydroxyethyl)indole Solute Saturated 1 Sigma 3-(2-hydroxyethyl)indole n/a bmse000473 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000473 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000473 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 bmse000473 _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 bmse000473 1 temperature 298 K bmse000473 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000473 _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' bmse000473 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000473 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000473 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000473 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000473 2 Processing bmse000473 2 'Data analysis' bmse000473 2 'Peak picking' bmse000473 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000473 _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' bmse000473 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000473 3 'Peak picking' bmse000473 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000473 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000473 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000473 4 'Peak picking' bmse000473 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 bmse000473 _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 bmse000473 _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 bmse000473 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000473 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000473 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000473 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000473 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000473 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000473 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' bmse000473 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000473 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000473 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000473 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000473 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000473 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000473 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000473 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000473 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000473 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000473 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000473 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000473 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000473 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 bmse000473 _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 bmse000473 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000473 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 bmse000473 _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 bmse000473 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000473 1 3 '1D 13C' 1 $sample_1 bmse000473 1 4 '1D DEPT90' 1 $sample_1 bmse000473 1 5 '1D DEPT135' 1 $sample_1 bmse000473 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000473 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000473 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 bmse000473 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.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C8 C 13 112.202 C3 bmse000473 1 2 1 1 1 C9 C 13 127.382 C4 bmse000473 1 3 1 1 1 C10 C 13 136.422 C5 bmse000473 1 4 1 1 1 C5 C 13 28.719 C6 bmse000473 1 5 1 1 1 C7 C 13 122.523 C7 bmse000473 1 6 1 1 1 C3 C 13 118.821 C8 bmse000473 1 7 1 1 1 C6 C 13 62.593 C9 bmse000473 1 8 1 1 1 C4 C 13 111.231 C10 bmse000473 1 9 1 1 1 C1 C 13 119.446 C11 bmse000473 1 10 1 1 1 C2 C 13 122.181 C12 bmse000473 1 11 1 1 1 H17 H 1 3.028 H13 bmse000473 1 12 1 1 1 H18 H 1 3.028 H14 bmse000473 1 13 1 1 1 H21 H 1 7.043 H15 bmse000473 1 14 1 1 1 H15 H 1 7.617 H17 bmse000473 1 15 1 1 1 H19 H 1 3.897 H18 bmse000473 1 16 1 1 1 H20 H 1 3.897 H19 bmse000473 1 17 1 1 1 H16 H 1 7.351 H20 bmse000473 1 18 1 1 1 H13 H 1 7.127 H21 bmse000473 1 19 1 1 1 H14 H 1 7.215 H22 bmse000473 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 bmse000473 _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' 7002.80112044818 bmse000473 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 bmse000473 1 4 $software_4 bmse000473 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000473 1 2 bmse000473 1 3 bmse000473 1 4 bmse000473 1 5 bmse000473 1 6 bmse000473 1 7 bmse000473 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 integration bmse000473 1 2 1 integration bmse000473 1 3 1 integration bmse000473 1 4 1 integration bmse000473 1 5 1 integration bmse000473 1 6 2 integration bmse000473 1 7 2 integration bmse000473 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 7.617 d bmse000473 1 2 1 7.351 d bmse000473 1 3 1 7.215 m bmse000473 1 4 1 7.127 t bmse000473 1 5 1 7.043 d bmse000473 1 6 1 3.897 t bmse000473 1 7 1 3.028 t bmse000473 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_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 7.617 1 1 1 H15 bmse000473 1 2 1 7.351 1 1 1 H16 bmse000473 1 3 1 7.215 1 1 1 H14 bmse000473 1 4 1 7.127 1 1 1 H13 bmse000473 1 5 1 7.043 1 1 1 H21 bmse000473 1 6 1 3.897 1 1 1 H19 bmse000473 1 6 1 3.897 1 1 1 H20 bmse000473 1 7 1 3.028 1 1 1 H17 bmse000473 1 7 1 3.028 1 1 1 H18 bmse000473 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000473 1 2 bmse000473 1 3 bmse000473 1 4 bmse000473 1 5 bmse000473 1 6 bmse000473 1 7 bmse000473 1 8 bmse000473 1 9 bmse000473 1 10 bmse000473 1 11 bmse000473 1 12 bmse000473 1 13 bmse000473 1 14 bmse000473 1 15 bmse000473 1 16 bmse000473 1 17 bmse000473 1 18 bmse000473 1 19 bmse000473 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 30.999 Height bmse000473 1 2 33.630 Height bmse000473 1 3 28.644 Height bmse000473 1 4 35.775 Height bmse000473 1 5 11.424 Height bmse000473 1 6 16.967 Height bmse000473 1 7 31.956 Height bmse000473 1 8 19.850 Height bmse000473 1 9 23.571 Height bmse000473 1 10 35.001 Height bmse000473 1 11 16.684 Height bmse000473 1 12 41.800 Height bmse000473 1 13 40.962 Height bmse000473 1 14 37.814 Height bmse000473 1 15 71.937 Height bmse000473 1 16 40.817 Height bmse000473 1 17 54.521 Height bmse000473 1 18 100.389 Height bmse000473 1 19 52.820 Height bmse000473 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 7.624 bmse000473 1 2 1 7.609 bmse000473 1 3 1 7.359 bmse000473 1 4 1 7.343 bmse000473 1 5 1 7.239 bmse000473 1 6 1 7.221 bmse000473 1 7 1 7.206 bmse000473 1 8 1 7.191 bmse000473 1 9 1 7.143 bmse000473 1 10 1 7.127 bmse000473 1 11 1 7.113 bmse000473 1 12 1 7.045 bmse000473 1 13 1 7.042 bmse000473 1 14 1 3.910 bmse000473 1 15 1 3.897 bmse000473 1 16 1 3.884 bmse000473 1 17 1 3.038 bmse000473 1 18 1 3.026 bmse000473 1 19 1 3.014 bmse000473 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 bmse000473 _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' 30303.0303030303 bmse000473 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 bmse000473 2 4 $software_4 bmse000473 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000473 2 2 bmse000473 2 3 bmse000473 2 4 bmse000473 2 5 bmse000473 2 6 bmse000473 2 7 bmse000473 2 8 bmse000473 2 9 bmse000473 2 10 bmse000473 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 1 136.422 bmse000473 2 2 1 127.382 bmse000473 2 3 1 122.523 bmse000473 2 4 1 122.181 bmse000473 2 5 1 119.446 bmse000473 2 6 1 118.821 bmse000473 2 7 1 112.202 bmse000473 2 8 1 111.231 bmse000473 2 9 1 62.593 bmse000473 2 10 1 28.719 bmse000473 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_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 1 136.422 1 1 1 C10 bmse000473 2 2 1 127.382 1 1 1 C9 bmse000473 2 3 1 122.523 1 1 1 C7 bmse000473 2 4 1 122.181 1 1 1 C2 bmse000473 2 5 1 119.446 1 1 1 C1 bmse000473 2 6 1 118.821 1 1 1 C3 bmse000473 2 7 1 112.202 1 1 1 C8 bmse000473 2 8 1 111.231 1 1 1 C4 bmse000473 2 9 1 62.593 1 1 1 C6 bmse000473 2 10 1 28.719 1 1 1 C5 bmse000473 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000473 2 2 bmse000473 2 3 bmse000473 2 4 bmse000473 2 5 bmse000473 2 6 bmse000473 2 7 bmse000473 2 8 bmse000473 2 9 bmse000473 2 10 bmse000473 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 18.759 Height bmse000473 2 2 21.168 Height bmse000473 2 3 49.511 Height bmse000473 2 4 74.731 Height bmse000473 2 5 60.654 Height bmse000473 2 6 68.592 Height bmse000473 2 7 24.255 Height bmse000473 2 8 64.830 Height bmse000473 2 9 61.957 Height bmse000473 2 10 71.254 Height bmse000473 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 1 136.434 bmse000473 2 2 1 127.399 bmse000473 2 3 1 122.534 bmse000473 2 4 1 122.190 bmse000473 2 5 1 119.459 bmse000473 2 6 1 118.827 bmse000473 2 7 1 112.216 bmse000473 2 8 1 111.245 bmse000473 2 9 1 62.601 bmse000473 2 10 1 28.741 bmse000473 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 bmse000473 _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' 28943.5600578871 bmse000473 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 2 $software_2 bmse000473 3 4 $software_4 bmse000473 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000473 3 2 bmse000473 3 3 bmse000473 3 4 bmse000473 3 5 bmse000473 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 1 122.527 bmse000473 3 2 1 122.183 bmse000473 3 3 1 119.449 bmse000473 3 4 1 118.824 bmse000473 3 5 1 111.234 bmse000473 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_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 1 122.527 1 1 1 C7 bmse000473 3 2 1 122.183 1 1 1 C2 bmse000473 3 3 1 119.449 1 1 1 C1 bmse000473 3 4 1 118.824 1 1 1 C3 bmse000473 3 5 1 111.234 1 1 1 C4 bmse000473 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 bmse000473 _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' 28943.5600578871 bmse000473 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 2 $software_2 bmse000473 4 4 $software_4 bmse000473 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000473 4 2 bmse000473 4 3 bmse000473 4 4 bmse000473 4 5 bmse000473 4 6 bmse000473 4 7 bmse000473 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 1 122.527 positive bmse000473 4 2 1 122.183 positive bmse000473 4 3 1 119.449 positive bmse000473 4 4 1 118.824 positive bmse000473 4 5 1 111.234 positive bmse000473 4 6 1 62.594 negative bmse000473 4 7 1 28.720 negative bmse000473 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_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 1 122.527 1 1 1 C7 bmse000473 4 2 1 122.183 1 1 1 C2 bmse000473 4 3 1 119.449 1 1 1 C1 bmse000473 4 4 1 118.824 1 1 1 C3 bmse000473 4 5 1 111.234 1 1 1 C4 bmse000473 4 6 1 62.594 1 1 1 C6 bmse000473 4 7 1 28.720 1 1 1 C5 bmse000473 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 bmse000473 _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' 6009.61538461538 bmse000473 5 2 C 13 'Full C' 22434.0998317442 bmse000473 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 bmse000473 5 3 $software_3 bmse000473 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000473 5 2 bmse000473 5 3 bmse000473 5 4 bmse000473 5 5 bmse000473 5 6 bmse000473 5 7 bmse000473 5 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 7.044 bmse000473 5 1 2 122.387 bmse000473 5 2 1 7.204 bmse000473 5 2 2 121.693 bmse000473 5 3 1 7.126 bmse000473 5 3 2 118.917 bmse000473 5 4 1 7.616 bmse000473 5 4 2 118.571 bmse000473 5 5 1 7.348 bmse000473 5 5 2 111.195 bmse000473 5 6 1 3.896 bmse000473 5 6 2 62.431 bmse000473 5 7 1 3.024 bmse000473 5 7 2 28.255 bmse000473 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_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.044 1 1 1 H21 ? bmse000473 5 1 2 122.387 1 1 1 C7 ? bmse000473 5 2 1 7.204 1 1 1 H14 ? bmse000473 5 2 2 121.693 1 1 1 C2 'Long range coupling with peak(s) to c10, 11' bmse000473 5 3 1 7.126 1 1 1 H13 ? bmse000473 5 3 2 118.917 1 1 1 C1 ? bmse000473 5 4 1 7.616 1 1 1 H15 ? bmse000473 5 4 2 118.571 1 1 1 C3 ? bmse000473 5 5 1 7.348 1 1 1 H16 ? bmse000473 5 5 2 111.195 1 1 1 C4 ? bmse000473 5 6 1 3.896 1 1 1 H19 ? bmse000473 5 6 1 3.896 1 1 1 H20 ? bmse000473 5 6 2 62.431 1 1 1 C6 ? bmse000473 5 7 1 3.024 1 1 1 H17 ? bmse000473 5 7 1 3.024 1 1 1 H18 ? bmse000473 5 7 2 28.255 1 1 1 C5 ? bmse000473 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 bmse000473 _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' 6510.41666666667 bmse000473 6 2 C 13 'Full C' 28901.7341040462 bmse000473 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 bmse000473 6 3 $software_3 bmse000473 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000473 6 2 bmse000473 6 3 bmse000473 6 4 bmse000473 6 5 bmse000473 6 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 3.091 bmse000473 6 1 2 127.101 bmse000473 6 2 1 3.094 bmse000473 6 2 2 122.411 bmse000473 6 3 1 3.094 bmse000473 6 3 2 112.045 bmse000473 6 4 1 3.964 bmse000473 6 4 2 112.193 bmse000473 6 5 1 7.689 bmse000473 6 5 2 112.161 bmse000473 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_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 3.091 1 1 1 H17 bmse000473 6 1 1 3.091 1 1 1 H18 bmse000473 6 1 2 127.101 1 1 1 C9 bmse000473 6 2 1 3.094 1 1 1 H17 bmse000473 6 2 1 3.094 1 1 1 H18 bmse000473 6 2 2 122.411 1 1 1 C7 bmse000473 6 3 1 3.094 1 1 1 H17 bmse000473 6 3 1 3.094 1 1 1 H18 bmse000473 6 3 2 112.045 1 1 1 C8 bmse000473 6 4 1 3.964 1 1 1 H19 bmse000473 6 4 1 3.964 1 1 1 H20 bmse000473 6 4 2 112.193 1 1 1 C8 bmse000473 6 5 1 7.689 1 1 1 H15 bmse000473 6 5 2 112.161 1 1 1 C8 bmse000473 6 stop_ save_