data_bmse000457 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000457 _Entry.Title 5-Hydroxy-L-tryptophan _Entry.Version_type update _Entry.Submission_date 2008-02-08 _Entry.Accession_date 2008-02-08 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-02-08 _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/BMSE000457 _Entry.BMRB_internal_directory_name 5_Hydroxy_L_tryptophan loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000457 2 Ian Lewis ? bmse000457 3 Francisca Jofre ? bmse000457 4 Mark Anderson E. bmse000457 5 John Markley L. bmse000457 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 bmse000457 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000457 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 11 bmse000457 '1H chemical shifts' 7 bmse000457 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2008-02-08 2008-02-08 original BMRB 'Original spectra from MMC' bmse000457 2 2008-02-28 2008-02-08 update BMRB 'Fixed mismatch between software ids and framecodes' bmse000457 3 2008-06-02 2008-02-08 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000457 4 2008-07-09 2008-02-08 update BMRB 'fixed misplaced 2D coordinates' bmse000457 5 2008-10-21 2008-02-08 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000457 6 2008-10-21 2008-02-08 update BMRB 'Added assembly and entity information' bmse000457 7 2008-10-28 2008-02-08 update BMRB 'added image and structure file paths' bmse000457 8 2008-11-03 2008-02-08 update BMRB 'Altered tag names due to dictionary update' bmse000457 9 2009-07-20 2008-02-08 update BMRB 'Updated the InChI string to match PubChem' bmse000457 10 2010-11-11 2008-02-08 update BMRB 'Reset sweep widths to those found in parameter files' bmse000457 11 2010-11-30 2008-02-08 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000457 12 2011-01-31 2008-02-08 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000457 13 2011-03-04 2008-02-08 update BMRB 'Fixed peak list ID issue' bmse000457 14 2011-04-04 2008-02-08 update BMRB 'Added Provenance tag to chem_comp' bmse000457 15 2011-04-11 2008-02-08 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000457 16 2011-09-09 2008-02-08 update BMRB 'Brought up to date with latest Dictionary' bmse000457 17 2011-09-21 2008-02-08 update BMRB 'Standardized Experiment_file data paths' bmse000457 18 2011-09-21 2008-02-08 update BMRB 'Added base dir to data file path' bmse000457 19 2011-12-14 2008-02-08 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000457 20 2012-09-13 2008-02-08 update BMRB 'Added PubChem SID 85165245 to database loop' bmse000457 21 2012-10-17 2008-02-08 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000457 22 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000457 23 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000457 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000457 _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. bmse000457 1 2 T. Barrett T. ? bmse000457 1 3 D. Benson D. A. bmse000457 1 4 S. Bryant S. H. bmse000457 1 5 K. Canese K. ? bmse000457 1 6 V. Chetvenin V. ? bmse000457 1 7 D. Church D. M. bmse000457 1 8 M. DiCuccio M. ? bmse000457 1 9 R. Edgar R. ? bmse000457 1 10 S. Federhen S. ? bmse000457 1 11 L. Geer L. Y. bmse000457 1 12 W. Helmberg W. ? bmse000457 1 13 Y. Kapustin Y. ? bmse000457 1 14 D. Kenton D. L. bmse000457 1 15 O. Khovayko O. ? bmse000457 1 16 D. Lipman D. J. bmse000457 1 17 T. Madden T. L. bmse000457 1 18 D. Maglott D. R. bmse000457 1 19 J. Ostell J. ? bmse000457 1 20 K. Pruitt K. D. bmse000457 1 21 G. Schuler G. D. bmse000457 1 22 L. Schriml L. M. bmse000457 1 23 E. Sequeira E. ? bmse000457 1 24 S. Sherry S. T. bmse000457 1 25 K. Sirotkin K. ? bmse000457 1 26 A. Souvorov A. ? bmse000457 1 27 G. Starchenko G. ? bmse000457 1 28 T. Suzek T. O. bmse000457 1 29 R. Tatusov R. ? bmse000457 1 30 T. Tatusova T. A. bmse000457 1 31 L. Bagner L. ? bmse000457 1 32 E. Yaschenko E. ? bmse000457 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000457 _Assembly.ID 1 _Assembly.Name 5-Hydroxy-L-tryptophan _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 5-Hydroxy-L-tryptophan 1 $5-Hydroxy-L-tryptophan yes native no no bmse000457 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_5-Hydroxy-L-tryptophan _Entity.Sf_category entity _Entity.Sf_framecode 5-Hydroxy-L-tryptophan _Entity.Entry_ID bmse000457 _Entity.ID 1 _Entity.Name 5-Hydroxy-L-tryptophan _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 bmse000457 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 bmse000457 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $5-Hydroxy-L-tryptophan n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000457 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 bmse000457 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $5-Hydroxy-L-tryptophan 'chemical synthesis' bmse000457 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 bmse000457 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 5-Hydroxy-L-tryptophan _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000457 _Chem_comp.InChI_code InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H12 N2 O3' _Chem_comp.Formula_weight 220.22458 _Chem_comp.Formula_mono_iso_wt_nat 220.0847922619 _Chem_comp.Formula_mono_iso_wt_13C 231.1216954777 _Chem_comp.Formula_mono_iso_wt_15N 222.0788620483 _Chem_comp.Formula_mono_iso_wt_13C_15N 233.1157652641 _Chem_comp.Image_file_name bmse000457.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000457.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 L-5-Hydroxytryptophan synonym bmse000457 1 Cincofarm synonym bmse000457 1 '5-hydroxytryptophan L-form' synonym bmse000457 1 '(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid' synonym bmse000457 1 Levothym synonym bmse000457 1 L-5-hydroxytryptophan synonym bmse000457 1 oxitriptan synonym bmse000457 1 5-hydroxy-L-tryptophan synonym bmse000457 1 L-5-HTP synonym bmse000457 1 'L-2-Amino-3-(5-hydroxyindolyl)propionic acid' synonym bmse000457 1 5-Hydroxy-L-tryptophan synonym bmse000457 1 Tript-OH synonym bmse000457 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/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 ; INCHI na na bmse000457 1 InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)/t9-/m0/s1 INCHI ALATIS 3.003 bmse000457 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 '(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid' PUBCHEM_IUPAC_NAME bmse000457 1 '(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propionic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000457 1 '(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000457 1 '(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid' PUBCHEM_IUPAC_CAS_NAME bmse000457 1 '(2S)-2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000457 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N bmse000457 1 isomeric C1=CC2=C(C=C1O)C(=CN2)C[C@@H](C(=O)O)N bmse000457 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 O14 O 2.5369 -0.1567 1 bmse000457 1 O15 O 8.6596 1.9615 2 bmse000457 1 O16 O 7.0132 2.4996 3 bmse000457 1 N13 N 6.0812 -1.9615 4 bmse000457 1 N12 N 8.0382 0.0604 5 bmse000457 1 C6 C 6.0812 -0.3520 6 bmse000457 1 C3 C 6.3919 0.5985 7 bmse000457 1 C8 C 5.1350 -0.6567 8 bmse000457 1 C9 C 7.3704 0.8047 9 bmse000457 1 C10 C 5.1350 -1.6567 10 bmse000457 1 C5 C 6.6648 -1.1567 11 bmse000457 1 C4 C 4.2690 -0.1567 12 bmse000457 1 C2 C 4.2690 -2.1567 13 bmse000457 1 C7 C 3.4030 -0.6567 14 bmse000457 1 C1 C 3.4030 -1.6567 15 bmse000457 1 C11 C 7.6811 1.7553 16 bmse000457 1 H19 H 6.3713 1.2182 17 bmse000457 1 H20 H 5.7781 0.6859 18 bmse000457 1 H23 H 7.9771 0.9326 19 bmse000457 1 H22 H 7.2848 -1.1567 20 bmse000457 1 H26 H 6.2738 -2.5508 21 bmse000457 1 H21 H 4.2690 0.4633 22 bmse000457 1 H18 H 4.2690 -2.7767 23 bmse000457 1 H17 H 2.8660 -1.9667 24 bmse000457 1 H24 H 8.6449 0.1883 25 bmse000457 1 H25 H 7.8456 -0.5289 26 bmse000457 1 H27 H 2.0000 -0.4667 27 bmse000457 1 H28 H 8.8522 2.5508 28 bmse000457 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O14 O1 BMRB bmse000457 1 O15 O2 BMRB bmse000457 1 O16 O3 BMRB bmse000457 1 N13 N4 BMRB bmse000457 1 N12 N5 BMRB bmse000457 1 C6 C6 BMRB bmse000457 1 C3 C7 BMRB bmse000457 1 C8 C8 BMRB bmse000457 1 C9 C9 BMRB bmse000457 1 C10 C10 BMRB bmse000457 1 C5 C11 BMRB bmse000457 1 C4 C12 BMRB bmse000457 1 C2 C13 BMRB bmse000457 1 C7 C14 BMRB bmse000457 1 C1 C15 BMRB bmse000457 1 C11 C16 BMRB bmse000457 1 H19 H17 BMRB bmse000457 1 H20 H18 BMRB bmse000457 1 H23 H19 BMRB bmse000457 1 H22 H20 BMRB bmse000457 1 H26 H21 BMRB bmse000457 1 H21 H22 BMRB bmse000457 1 H18 H23 BMRB bmse000457 1 H17 H24 BMRB bmse000457 1 H24 H25 BMRB bmse000457 1 H25 H26 BMRB bmse000457 1 H27 H27 BMRB bmse000457 1 H28 H28 BMRB bmse000457 1 O14 O14 ALATIS bmse000457 1 O15 O15 ALATIS bmse000457 1 O16 O16 ALATIS bmse000457 1 N13 N13 ALATIS bmse000457 1 N12 N12 ALATIS bmse000457 1 C6 C6 ALATIS bmse000457 1 C3 C3 ALATIS bmse000457 1 C8 C8 ALATIS bmse000457 1 C9 C9 ALATIS bmse000457 1 C10 C10 ALATIS bmse000457 1 C5 C5 ALATIS bmse000457 1 C4 C4 ALATIS bmse000457 1 C2 C2 ALATIS bmse000457 1 C7 C7 ALATIS bmse000457 1 C1 C1 ALATIS bmse000457 1 C11 C11 ALATIS bmse000457 1 H19 H19 ALATIS bmse000457 1 H20 H20 ALATIS bmse000457 1 H23 H23 ALATIS bmse000457 1 H22 H22 ALATIS bmse000457 1 H26 H26 ALATIS bmse000457 1 H21 H21 ALATIS bmse000457 1 H18 H18 ALATIS bmse000457 1 H17 H17 ALATIS bmse000457 1 H24 H24 ALATIS bmse000457 1 H25 H25 ALATIS bmse000457 1 H27 H27 ALATIS bmse000457 1 H28 H28 ALATIS bmse000457 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 O14 C7 bmse000457 1 2 covalent SING O14 H27 bmse000457 1 3 covalent SING O15 C11 bmse000457 1 4 covalent SING O15 H28 bmse000457 1 5 covalent DOUB O16 C11 bmse000457 1 6 covalent SING N13 C10 bmse000457 1 7 covalent SING N13 C5 bmse000457 1 8 covalent SING N13 H26 bmse000457 1 9 covalent SING C9 N12 bmse000457 1 10 covalent SING N12 H24 bmse000457 1 11 covalent SING N12 H25 bmse000457 1 12 covalent SING C6 C3 bmse000457 1 13 covalent SING C6 C8 bmse000457 1 14 covalent DOUB C6 C5 bmse000457 1 15 covalent SING C3 C9 bmse000457 1 16 covalent SING C3 H19 bmse000457 1 17 covalent SING C3 H20 bmse000457 1 18 covalent DOUB C8 C10 bmse000457 1 19 covalent SING C8 C4 bmse000457 1 20 covalent SING C9 C11 bmse000457 1 21 covalent SING C9 H23 bmse000457 1 22 covalent SING C10 C2 bmse000457 1 23 covalent SING C5 H22 bmse000457 1 24 covalent DOUB C4 C7 bmse000457 1 25 covalent SING C4 H21 bmse000457 1 26 covalent DOUB C2 C1 bmse000457 1 27 covalent SING C2 H18 bmse000457 1 28 covalent SING C7 C1 bmse000457 1 29 covalent SING C1 H17 bmse000457 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 85165245 sid 5-Hydroxy-L-tryptophan 'matching entry' bmse000457 1 no PubChem 439280 cid 5-Hydroxy-L-tryptophan 'matching entry' bmse000457 1 no PubChem 3916 sid 5-Hydroxy-L-tryptophan 'matching entry' bmse000457 1 no PubChem 11076421 sid 5-Hydroxy-L-tryptophan 'matching entry' bmse000457 1 no PubChem 36883527 sid 5-Hydroxy-L-tryptophan 'matching entry' bmse000457 1 no PubChem 8144010 sid 5-Hydroxy-L-tryptophan 'matching entry' bmse000457 1 no PubChem 24278131 sid 5-Hydroxy-L-tryptophan 'matching entry' bmse000457 1 no 'CAS Registry' 4350-09-8 'registry number' 5-Hydroxy-L-tryptophan 'matching entry' bmse000457 1 no Sigma-Aldrich H9772_SIGMA ? 5-Hydroxy-L-tryptophan 'matching entry' bmse000457 1 no ChEBI CHEBI:17780 ? 5-Hydroxy-L-tryptophan 'matching entry' bmse000457 1 no 'EPA DSSTox' 5437 ? 5-Hydroxy-L-tryptophan 'matching entry' bmse000457 1 no ChemSpider 388413 ? 5-Hydroxy-L-tryptophan 'matching entry' bmse000457 1 no KEGG C00643 'compound ID' 5-Hydroxy-L-tryptophan 'matching entry' bmse000457 1 no PDB HRP 'Chemical Component' 5-Hydroxy-L-tryptophan 'matching entry' bmse000457 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 bmse000457 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000457 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 5-Hydroxy-L-tryptophan 'natural abundance' 1 $5-Hydroxy-L-tryptophan Solute Saturated mM sigma 5-Hydroxy-L-tryptophan bmse000457 1 2 D2O ? 1 ? Solvent 100 % ? ? bmse000457 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? bmse000457 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? bmse000457 1 5 DSS ? 1 ? Reference 500 uM ? ? bmse000457 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 bmse000457 _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 bmse000457 1 temperature 298 K bmse000457 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000457 _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' bmse000457 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000457 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000457 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000457 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000457 2 Processing bmse000457 2 'Data analysis' bmse000457 2 'Peak picking' bmse000457 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000457 _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' bmse000457 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000457 3 'Peak picking' bmse000457 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000457 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000457 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000457 4 'Peak picking' bmse000457 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 bmse000457 _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 bmse000457 _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 bmse000457 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000457 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000457 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000457 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000457 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000457 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000457 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 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000457 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000457 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000457 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000457 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000457 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000457 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000457 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000457 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000457 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000457 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000457 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000457 1 7 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000457 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000457 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 bmse000457 _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 bmse000457 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000457 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 bmse000457 _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 bmse000457 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000457 1 3 '1D 13C' 1 $sample_1 bmse000457 1 4 '1D DEPT90' 1 $sample_1 bmse000457 1 5 '1D DEPT135' 1 $sample_1 bmse000457 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000457 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000457 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 bmse000457 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 13 109.594 1 C6 bmse000457 1 2 1 1 1 C3 C 13 29.124 1 C7 bmse000457 1 3 1 1 1 C8 C 13 130.069 1 C8 bmse000457 1 4 1 1 1 C9 C 13 57.698 1 C9 bmse000457 1 5 1 1 1 C10 C 13 134.264 1 C10 bmse000457 1 6 1 1 1 C5 C 13 128.746 1 C11 bmse000457 1 7 1 1 1 C4 C 13 105.365 1 C12 bmse000457 1 8 1 1 1 C2 C 13 115.521 1 C13 bmse000457 1 9 1 1 1 C7 C 13 151.549 1 C14 bmse000457 1 10 1 1 1 C1 C 13 114.575 1 C15 bmse000457 1 11 1 1 1 C11 C 13 177.296 1 C16 bmse000457 1 12 1 1 1 H19 H 1 3.397 2 H17 bmse000457 1 13 1 1 1 H20 H 1 3.220 2 H18 bmse000457 1 14 1 1 1 H23 H 1 4.011 1 H19 bmse000457 1 15 1 1 1 H22 H 1 7.263 1 H20 bmse000457 1 16 1 1 1 H21 H 1 7.129 1 H22 bmse000457 1 17 1 1 1 H18 H 1 7.393 1 H23 bmse000457 1 18 1 1 1 H17 H 1 6.847 1 H24 bmse000457 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 12 bmse000457 1 1 13 bmse000457 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 bmse000457 _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 bmse000457 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 bmse000457 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000457 1 2 bmse000457 1 3 bmse000457 1 4 bmse000457 1 5 bmse000457 1 6 bmse000457 1 7 bmse000457 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 bmse000457 1 2 1 integration bmse000457 1 3 1 integration bmse000457 1 4 1 integration bmse000457 1 5 1 integration bmse000457 1 6 1 integration bmse000457 1 7 1 integration bmse000457 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 7.393 d bmse000457 1 2 1 7.263 s bmse000457 1 3 1 7.129 s bmse000457 1 4 1 6.847 dd bmse000457 1 5 1 4.011 q bmse000457 1 6 1 3.397 dd bmse000457 1 7 1 3.22 dd bmse000457 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 7.393 1 1 1 H18 bmse000457 1 2 1 7.263 1 1 1 H22 bmse000457 1 3 1 7.129 1 1 1 H21 bmse000457 1 4 1 6.847 1 1 1 H17 bmse000457 1 5 1 4.011 1 1 1 H23 bmse000457 1 6 1 3.397 1 1 1 H19 bmse000457 1 6 1 3.397 1 1 1 H20 bmse000457 1 7 1 3.22 1 1 1 H19 bmse000457 1 7 1 3.22 1 1 1 H20 bmse000457 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000457 1 2 bmse000457 1 3 bmse000457 1 4 bmse000457 1 5 bmse000457 1 6 bmse000457 1 7 bmse000457 1 8 bmse000457 1 9 bmse000457 1 10 bmse000457 1 11 bmse000457 1 12 bmse000457 1 13 bmse000457 1 14 bmse000457 1 15 bmse000457 1 16 bmse000457 1 17 bmse000457 1 18 bmse000457 1 19 bmse000457 1 20 bmse000457 1 21 bmse000457 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 67.805 Height bmse000457 1 2 72.259 Height bmse000457 1 3 101.412 Height bmse000457 1 4 79.903 Height bmse000457 1 5 79.232 Height bmse000457 1 6 44.472 Height bmse000457 1 7 43.338 Height bmse000457 1 8 42.879 Height bmse000457 1 9 40.071 Height bmse000457 1 10 40.203 Height bmse000457 1 11 46.850 Height bmse000457 1 12 48.395 Height bmse000457 1 13 42.619 Height bmse000457 1 14 39.560 Height bmse000457 1 15 39.050 Height bmse000457 1 16 55.306 Height bmse000457 1 17 51.138 Height bmse000457 1 18 55.051 Height bmse000457 1 19 53.587 Height bmse000457 1 20 39.896 Height bmse000457 1 21 37.041 Height bmse000457 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 7.400 bmse000457 1 2 1 7.383 bmse000457 1 3 1 7.263 bmse000457 1 4 1 7.131 bmse000457 1 5 1 7.127 bmse000457 1 6 1 6.858 bmse000457 1 7 1 6.854 bmse000457 1 8 1 6.842 bmse000457 1 9 1 6.837 bmse000457 1 10 1 4.024 bmse000457 1 11 1 4.015 bmse000457 1 12 1 4.007 bmse000457 1 13 1 3.998 bmse000457 1 14 1 3.417 bmse000457 1 15 1 3.407 bmse000457 1 16 1 3.386 bmse000457 1 17 1 3.377 bmse000457 1 18 1 3.245 bmse000457 1 19 1 3.229 bmse000457 1 20 1 3.214 bmse000457 1 21 1 3.198 bmse000457 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 bmse000457 _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' 27777.7777777778 bmse000457 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 bmse000457 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000457 2 2 bmse000457 2 3 bmse000457 2 4 bmse000457 2 5 bmse000457 2 6 bmse000457 2 7 bmse000457 2 8 bmse000457 2 9 bmse000457 2 10 bmse000457 2 11 bmse000457 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 1 177.296 s bmse000457 2 2 1 151.549 s bmse000457 2 3 1 134.264 s bmse000457 2 4 1 130.069 s bmse000457 2 5 1 128.746 s bmse000457 2 6 1 115.521 s bmse000457 2 7 1 114.575 s bmse000457 2 8 1 109.594 s bmse000457 2 9 1 105.365 s bmse000457 2 10 1 57.698 s bmse000457 2 11 1 29.124 s bmse000457 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 1 177.296 1 1 1 C11 bmse000457 2 2 1 151.549 1 1 1 C7 bmse000457 2 3 1 134.264 1 1 1 C10 bmse000457 2 4 1 130.069 1 1 1 C8 bmse000457 2 5 1 128.746 1 1 1 C5 bmse000457 2 6 1 115.521 1 1 1 C2 bmse000457 2 7 1 114.575 1 1 1 C1 bmse000457 2 8 1 109.594 1 1 1 C6 bmse000457 2 9 1 105.365 1 1 1 C4 bmse000457 2 10 1 57.698 1 1 1 C9 bmse000457 2 11 1 29.124 1 1 1 C3 bmse000457 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000457 2 2 bmse000457 2 3 bmse000457 2 4 bmse000457 2 5 bmse000457 2 6 bmse000457 2 7 bmse000457 2 8 bmse000457 2 9 bmse000457 2 10 bmse000457 2 11 bmse000457 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 47.923 Height bmse000457 2 2 66.480 Height bmse000457 2 3 44.208 Height bmse000457 2 4 43.157 Height bmse000457 2 5 70.525 Height bmse000457 2 6 87.643 Height bmse000457 2 7 79.591 Height bmse000457 2 8 58.633 Height bmse000457 2 9 85.485 Height bmse000457 2 10 100.976 Height bmse000457 2 11 85.791 Height bmse000457 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 1 177.304 bmse000457 2 2 1 151.560 bmse000457 2 3 1 134.277 bmse000457 2 4 1 130.083 bmse000457 2 5 1 128.761 bmse000457 2 6 1 115.534 bmse000457 2 7 1 114.587 bmse000457 2 8 1 109.604 bmse000457 2 9 1 105.373 bmse000457 2 10 1 57.714 bmse000457 2 11 1 29.138 bmse000457 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 bmse000457 _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' 27662.5172890733 bmse000457 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 bmse000457 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000457 3 2 bmse000457 3 3 bmse000457 3 4 bmse000457 3 5 bmse000457 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 1 128.737 s bmse000457 3 2 1 115.518 s bmse000457 3 3 1 114.571 s bmse000457 3 4 1 105.356 s bmse000457 3 5 1 57.687 s bmse000457 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 1 128.737 1 1 1 C5 bmse000457 3 2 1 115.518 1 1 1 C2 bmse000457 3 3 1 114.571 1 1 1 C1 bmse000457 3 4 1 105.356 1 1 1 C4 bmse000457 3 5 1 57.687 1 1 1 C9 bmse000457 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 bmse000457 _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' 27662.5172890733 bmse000457 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 bmse000457 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000457 4 2 bmse000457 4 3 bmse000457 4 4 bmse000457 4 5 bmse000457 4 6 bmse000457 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 1 128.737 positive s bmse000457 4 2 1 115.518 positive s bmse000457 4 3 1 114.571 positive s bmse000457 4 4 1 105.356 positive s bmse000457 4 5 1 57.687 positive s bmse000457 4 6 1 29.114 negative s bmse000457 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 1 128.737 1 1 1 C5 bmse000457 4 2 1 115.518 1 1 1 C2 bmse000457 4 3 1 114.571 1 1 1 C1 bmse000457 4 4 1 105.356 1 1 1 C4 bmse000457 4 5 1 57.687 1 1 1 C9 bmse000457 4 6 1 29.114 1 1 1 C3 bmse000457 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 bmse000457 _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' 7002.80112044818 bmse000457 5 2 C 13 'Full C' 22434.0998317442 bmse000457 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 bmse000457 5 3 $software_3 bmse000457 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000457 5 2 bmse000457 5 3 bmse000457 5 4 bmse000457 5 5 bmse000457 5 6 bmse000457 5 7 bmse000457 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 7.286 bmse000457 5 1 2 128.66 bmse000457 5 2 1 7.418 bmse000457 5 2 2 115.417 bmse000457 5 3 1 6.871 bmse000457 5 3 2 114.132 bmse000457 5 4 1 7.152 bmse000457 5 4 2 105.006 bmse000457 5 5 1 4.031 bmse000457 5 5 2 57.585 bmse000457 5 6 1 3.419 bmse000457 5 6 2 28.994 bmse000457 5 7 1 3.243 bmse000457 5 7 2 28.999 bmse000457 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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.286 1 1 1 H22 bmse000457 5 1 2 128.66 1 1 1 C5 bmse000457 5 2 1 7.418 1 1 1 H18 bmse000457 5 2 2 115.417 1 1 1 C2 bmse000457 5 3 1 6.871 1 1 1 H17 bmse000457 5 3 2 114.132 1 1 1 C1 bmse000457 5 4 1 7.152 1 1 1 H21 bmse000457 5 4 2 105.006 1 1 1 C4 bmse000457 5 5 1 4.031 1 1 1 H23 bmse000457 5 5 2 57.585 1 1 1 C9 bmse000457 5 6 1 3.419 1 1 1 H19 bmse000457 5 6 1 3.419 1 1 1 H20 bmse000457 5 6 2 28.994 1 1 1 C3 bmse000457 5 7 1 3.243 1 1 1 H19 bmse000457 5 7 1 3.243 1 1 1 H20 bmse000457 5 7 2 28.999 1 1 1 C3 bmse000457 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 bmse000457 _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 bmse000457 6 2 C 13 'Full C' 27662.5172890733 bmse000457 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 bmse000457 6 3 $software_3 bmse000457 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000457 6 2 bmse000457 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 3.205 bmse000457 6 1 2 128.393 bmse000457 6 2 1 3.193 bmse000457 6 2 2 109.86 bmse000457 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 3.205 1 1 1 H19 bmse000457 6 1 1 3.205 1 1 1 H20 bmse000457 6 1 2 128.393 1 1 1 C5 bmse000457 6 2 1 3.193 1 1 1 H19 bmse000457 6 2 1 3.193 1 1 1 H20 bmse000457 6 2 2 109.86 1 1 1 C6 bmse000457 6 stop_ save_