data_bmse000274 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000274 _Entry.Title Thiamin _Entry.Version_type update _Entry.Submission_date 2006-04-13 _Entry.Accession_date 2006-04-13 _Entry.Last_release_date 2012-11-09 _Entry.Original_release_date 2006-04-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000274 _Entry.BMRB_internal_directory_name Thiamin loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000274 2 Ian Lewis ? bmse000274 3 Mark Anderson E. bmse000274 4 John Markley L. bmse000274 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 bmse000274 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000274 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 13 bmse000274 '1H chemical shifts' 13 bmse000274 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 . . 2006-04-13 2006-04-13 original BMRB 'Original spectra from MMC' bmse000274 2 . . 2007-07-13 2006-04-13 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000274 3 . . 2007-09-11 2006-04-13 update BMRB 'STAR format corrections' bmse000274 4 . . 2008-03-17 2006-04-13 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000274 5 . . 2008-10-21 2006-04-13 update BMRB 'Added assembly and entity information' bmse000274 6 . . 2008-11-03 2006-04-13 update BMRB 'Altered tag names due to dictionary update' bmse000274 7 . . 2009-07-20 2006-04-13 update BMRB 'Updated the InChI string to match PubChem' bmse000274 8 . . 2010-10-08 2006-04-13 update BMRB 'Removed empty loops for database compliance' bmse000274 9 . . 2010-11-09 2006-04-13 update BMRB 'Reset sweep widths to those found in parameter files' bmse000274 10 . . 2010-11-30 2006-04-13 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000274 11 . . 2011-01-31 2006-04-13 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_15N, Formula_mono_iso_wt_13C_15N' bmse000274 12 . . 2011-04-04 2006-04-13 update BMRB 'Added Provenance tag to chem_comp' bmse000274 13 . . 2011-04-07 2006-04-13 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000274 14 . . 2011-04-11 2006-04-13 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000274 15 . . 2011-09-09 2006-04-13 update BMRB 'Brought up to date with latest Dictionary' bmse000274 16 . . 2011-09-21 2006-04-13 update BMRB 'Added base dir to data file path' bmse000274 17 . . 2011-12-14 2006-04-13 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000274 18 . . 2012-09-13 2006-04-13 update BMRB 'Added PubChem SID 85165079 to database loop' bmse000274 19 . . 2012-10-17 2006-04-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000274 20 . . 2012-11-09 2006-04-13 update BMRB 'removed existing spectral peaks' bmse000274 21 . . 2012-11-09 2006-04-13 update BMRB 'Updating assignments with fixed assignment file' bmse000274 22 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000274 23 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000274 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000274 _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. bmse000274 1 2 T. Barrett T. ? bmse000274 1 3 D. Benson D. A. bmse000274 1 4 S. Bryant S. H. bmse000274 1 5 K. Canese K. ? bmse000274 1 6 V. Chetvenin V. ? bmse000274 1 7 D. Church D. M. bmse000274 1 8 M. DiCuccio M. ? bmse000274 1 9 R. Edgar R. ? bmse000274 1 10 S. Federhen S. ? bmse000274 1 11 L. Geer L. Y. bmse000274 1 12 W. Helmberg W. ? bmse000274 1 13 Y. Kapustin Y. ? bmse000274 1 14 D. Kenton D. L. bmse000274 1 15 O. Khovayko O. ? bmse000274 1 16 D. Lipman D. J. bmse000274 1 17 T. Madden T. L. bmse000274 1 18 D. Maglott D. R. bmse000274 1 19 J. Ostell J. ? bmse000274 1 20 K. Pruitt K. D. bmse000274 1 21 G. Schuler G. D. bmse000274 1 22 L. Schriml L. M. bmse000274 1 23 E. Sequeira E. ? bmse000274 1 24 S. Sherry S. T. bmse000274 1 25 K. Sirotkin K. ? bmse000274 1 26 A. Souvorov A. ? bmse000274 1 27 G. Starchenko G. ? bmse000274 1 28 T. Suzek T. O. bmse000274 1 29 R. Tatusov R. ? bmse000274 1 30 T. Tatusova T. A. bmse000274 1 31 L. Bagner L. ? bmse000274 1 32 E. Yaschenko E. ? bmse000274 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000274 _Assembly.ID 1 _Assembly.Name Thiamin _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 Thiamin 1 $Thiamin yes native no no bmse000274 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Thiamin _Entity.Sf_category entity _Entity.Sf_framecode Thiamin _Entity.Entry_ID bmse000274 _Entity.ID 1 _Entity.Name Thiamin _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 bmse000274 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 bmse000274 _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 $Thiamin n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000274 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 bmse000274 _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 $Thiamin 'chemical synthesis' bmse000274 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 bmse000274 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Thiamin _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C12 H17 N4 O S +' _Chem_comp.Formula_weight 265.3540314201 _Chem_comp.Formula_mono_iso_wt_nat 265.1123068786 _Chem_comp.Formula_mono_iso_wt_13C 277.152016352 _Chem_comp.Formula_mono_iso_wt_15N 269.1004464514 _Chem_comp.Formula_mono_iso_wt_13C_15N 281.140704505 _Chem_comp.Image_file_name bmse000274.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000274.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 Aneurin synonym bmse000274 1 'Vitamin B1' synonym bmse000274 1 'Antiberiberi factor' synonym bmse000274 1 Thiamine synonym bmse000274 1 Thiamin synonym bmse000274 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/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 ; INCHI na na bmse000274 1 InChI=1S/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1 INCHI ALATIS 3.003 bmse000274 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-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl]ethanol ; IUPAC bmse000274 1 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-5-yl]ethanol IUPAC_TRADITIONAL bmse000274 1 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-5-yl]ethanol IUPAC_OPENEYE bmse000274 1 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-5-yl]ethanol IUPAC_CAS bmse000274 1 ; 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1-thia-3-azoniacyclopenta-2,4-dien-5-yl]ethanol ; IUPAC_SYSTEMATIC bmse000274 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO bmse000274 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 S18 S 2.3090 1.0304 1 bmse000274 1 O17 O 4.0779 3.5620 2 bmse000274 1 N13 N 2.8090 -3.5084 3 bmse000274 1 N16 N 2.8090 -0.5084 4 bmse000274 1 N15 N 4.5411 -3.5084 5 bmse000274 1 N14 N 5.4071 -2.0084 6 bmse000274 1 C4 C 3.4901 2.7530 7 bmse000274 1 C3 C 3.8968 1.8394 8 bmse000274 1 C6 C 2.8090 -1.5084 9 bmse000274 1 C2 C 6.2731 -3.5084 10 bmse000274 1 C1 C 4.5691 -0.2296 11 bmse000274 1 C9 C 5.4071 -3.0084 12 bmse000274 1 C12 C 3.6750 -3.0084 13 bmse000274 1 C11 C 3.3090 1.0304 14 bmse000274 1 C8 C 3.6180 0.0794 15 bmse000274 1 C10 C 3.6750 -2.0084 16 bmse000274 1 C7 C 2.0000 0.0794 17 bmse000274 1 C5 C 4.5411 -1.5084 18 bmse000274 1 H35 H 3.8257 4.1284 19 bmse000274 1 H33 H 2.8090 -4.1284 20 bmse000274 1 H34 H 2.2721 -3.1984 21 bmse000274 1 H27 H 3.0594 3.1990 22 bmse000274 1 H28 H 2.9761 2.4063 23 bmse000274 1 H25 H 4.3275 1.3935 24 bmse000274 1 H26 H 4.4108 2.1861 25 bmse000274 1 H30 H 2.1984 -1.4007 26 bmse000274 1 H31 H 2.5970 -2.0910 27 bmse000274 1 H24 H 5.9631 -4.0453 28 bmse000274 1 H22 H 6.8101 -3.8184 29 bmse000274 1 H23 H 6.5831 -2.9715 30 bmse000274 1 H20 H 5.1587 -0.4212 31 bmse000274 1 H19 H 4.7607 0.3600 32 bmse000274 1 H21 H 4.3775 -0.8193 33 bmse000274 1 H32 H 1.4103 -0.1122 34 bmse000274 1 H29 H 4.5411 -0.8884 35 bmse000274 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID S18 S1 BMRB bmse000274 1 O17 O2 BMRB bmse000274 1 N13 N3 BMRB bmse000274 1 N16 N4 BMRB bmse000274 1 N15 N5 BMRB bmse000274 1 N14 N6 BMRB bmse000274 1 C4 C7 BMRB bmse000274 1 C3 C8 BMRB bmse000274 1 C6 C9 BMRB bmse000274 1 C2 C10 BMRB bmse000274 1 C1 C11 BMRB bmse000274 1 C9 C12 BMRB bmse000274 1 C12 C13 BMRB bmse000274 1 C11 C14 BMRB bmse000274 1 C8 C15 BMRB bmse000274 1 C10 C16 BMRB bmse000274 1 C7 C17 BMRB bmse000274 1 C5 C18 BMRB bmse000274 1 H35 H19 BMRB bmse000274 1 H33 H20 BMRB bmse000274 1 H34 H21 BMRB bmse000274 1 H27 H22 BMRB bmse000274 1 H28 H23 BMRB bmse000274 1 H25 H24 BMRB bmse000274 1 H26 H25 BMRB bmse000274 1 H30 H26 BMRB bmse000274 1 H31 H27 BMRB bmse000274 1 H24 H28 BMRB bmse000274 1 H22 H29 BMRB bmse000274 1 H23 H30 BMRB bmse000274 1 H20 H31 BMRB bmse000274 1 H19 H32 BMRB bmse000274 1 H21 H33 BMRB bmse000274 1 H32 H34 BMRB bmse000274 1 H29 H35 BMRB bmse000274 1 S18 S18 ALATIS bmse000274 1 O17 O17 ALATIS bmse000274 1 N13 N13 ALATIS bmse000274 1 N16 N16 ALATIS bmse000274 1 N15 N15 ALATIS bmse000274 1 N14 N14 ALATIS bmse000274 1 C4 C4 ALATIS bmse000274 1 C3 C3 ALATIS bmse000274 1 C6 C6 ALATIS bmse000274 1 C2 C2 ALATIS bmse000274 1 C1 C1 ALATIS bmse000274 1 C9 C9 ALATIS bmse000274 1 C12 C12 ALATIS bmse000274 1 C11 C11 ALATIS bmse000274 1 C8 C8 ALATIS bmse000274 1 C10 C10 ALATIS bmse000274 1 C7 C7 ALATIS bmse000274 1 C5 C5 ALATIS bmse000274 1 H35 H35 ALATIS bmse000274 1 H33 H33 ALATIS bmse000274 1 H34 H34 ALATIS bmse000274 1 H27 H27 ALATIS bmse000274 1 H28 H28 ALATIS bmse000274 1 H25 H25 ALATIS bmse000274 1 H26 H26 ALATIS bmse000274 1 H30 H30 ALATIS bmse000274 1 H31 H31 ALATIS bmse000274 1 H24 H24 ALATIS bmse000274 1 H22 H22 ALATIS bmse000274 1 H23 H23 ALATIS bmse000274 1 H20 H20 ALATIS bmse000274 1 H19 H19 ALATIS bmse000274 1 H21 H21 ALATIS bmse000274 1 H32 H32 ALATIS bmse000274 1 H29 H29 ALATIS bmse000274 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 S18 C11 bmse000274 1 2 covalent SING S18 C7 bmse000274 1 3 covalent SING O17 C4 bmse000274 1 4 covalent SING O17 H35 bmse000274 1 5 covalent SING N13 C12 bmse000274 1 6 covalent SING N13 H33 bmse000274 1 7 covalent SING N13 H34 bmse000274 1 8 covalent SING N16 C6 bmse000274 1 9 covalent SING N16 C8 bmse000274 1 10 covalent DOUB N16 C7 bmse000274 1 11 covalent SING N15 C9 bmse000274 1 12 covalent DOUB N15 C12 bmse000274 1 13 covalent DOUB N14 C9 bmse000274 1 14 covalent SING N14 C5 bmse000274 1 15 covalent SING C4 C3 bmse000274 1 16 covalent SING C4 H27 bmse000274 1 17 covalent SING C4 H28 bmse000274 1 18 covalent SING C3 C11 bmse000274 1 19 covalent SING C3 H25 bmse000274 1 20 covalent SING C3 H26 bmse000274 1 21 covalent SING C6 C10 bmse000274 1 22 covalent SING C6 H30 bmse000274 1 23 covalent SING C6 H31 bmse000274 1 24 covalent SING C2 C9 bmse000274 1 25 covalent SING C2 H24 bmse000274 1 26 covalent SING C2 H22 bmse000274 1 27 covalent SING C2 H23 bmse000274 1 28 covalent SING C1 C8 bmse000274 1 29 covalent SING C1 H20 bmse000274 1 30 covalent SING C1 H19 bmse000274 1 31 covalent SING C1 H21 bmse000274 1 32 covalent SING C12 C10 bmse000274 1 33 covalent DOUB C11 C8 bmse000274 1 34 covalent DOUB C10 C5 bmse000274 1 35 covalent SING C7 H32 bmse000274 1 36 covalent SING C5 H29 bmse000274 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 85165079 sid Thiamin 'matching entry' bmse000274 1 no PubChem 3668 sid Thiamin 'matching entry' bmse000274 1 no PubChem 1130 cid Thiamin 'matching entry' bmse000274 1 no KEGG C00378 'compound ID' Thiamin 'matching entry' bmse000274 1 no ChemIDplus *na ? Thiamin 'matching entry' bmse000274 1 no 'CAS Registry' 59-43-8 'registry number' Thiamin 'matching entry' bmse000274 1 no PDB VIB 'Chemical Component' Thiamin 'matching entry' bmse000274 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 bmse000274 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000274 _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 Thiamin 'natural abundance' 1 $Thiamin Solute 100 mM Sigma Thiamin T4625 bmse000274 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000274 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000274 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000274 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000274 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 bmse000274 _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 bmse000274 1 temperature 298 K bmse000274 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000274 _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' bmse000274 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000274 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000274 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000274 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000274 2 Processing bmse000274 2 'Data analysis' bmse000274 2 'Peak picking' bmse000274 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000274 _Software.ID 3 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000274 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000274 3 Processing bmse000274 3 'Data analysis' bmse000274 3 'Peak picking' bmse000274 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000274 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000274 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000274 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000274 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000274 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000274 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000274 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000274 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' bmse000274 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000274 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000274 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000274 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000274 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000274 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000274 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000274 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000274 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000274 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000274 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000274 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000274 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000274 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000274 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000274 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000274 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000274 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 bmse000274 _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 bmse000274 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000274 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 bmse000274 _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 bmse000274 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000274 1 3 '1D 13C' 1 $sample_1 bmse000274 1 4 '1D DEPT90' 1 $sample_1 bmse000274 1 5 '1D DEPT135' 1 $sample_1 bmse000274 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000274 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_3 bmse000274 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 C4 C 13 63.126 1 C7 bmse000274 1 2 1 1 1 C3 C 13 31.925 1 C8 bmse000274 1 3 1 1 1 C6 C 13 53.757 1 C9 bmse000274 1 4 1 1 1 C2 C 13 26.763 1 C10 bmse000274 1 5 1 1 1 C1 C 13 13.852 1 C11 bmse000274 1 6 1 1 1 C9 C 13 171.726 1 C12 bmse000274 1 7 1 1 1 C12 C 13 164.516 1 C13 bmse000274 1 8 1 1 1 C11 C 13 145.552 4 C14 bmse000274 1 9 1 1 1 C11 C 13 138.738 4 C14 bmse000274 1 10 1 1 1 C8 C 13 145.552 4 C15 bmse000274 1 11 1 1 1 C8 C 13 138.738 4 C15 bmse000274 1 12 1 1 1 C10 C 13 107.190 1 C16 bmse000274 1 13 1 1 1 C5 C 13 159.897 1 C18 bmse000274 1 14 1 1 1 H27 H 1 3.891 1 H22 bmse000274 1 15 1 1 1 H28 H 1 3.891 1 H23 bmse000274 1 16 1 1 1 H25 H 1 3.193 1 H24 bmse000274 1 17 1 1 1 H26 H 1 3.193 1 H25 bmse000274 1 18 1 1 1 H30 H 1 5.458 1 H26 bmse000274 1 19 1 1 1 H31 H 1 5.458 1 H27 bmse000274 1 20 1 1 1 H24 H 1 2.490 1 H28 bmse000274 1 21 1 1 1 H22 H 1 2.490 1 H29 bmse000274 1 22 1 1 1 H23 H 1 2.490 1 H30 bmse000274 1 23 1 1 1 H20 H 1 2.578 1 H31 bmse000274 1 24 1 1 1 H19 H 1 2.578 1 H32 bmse000274 1 25 1 1 1 H21 H 1 2.578 1 H33 bmse000274 1 26 1 1 1 H29 H 1 8.066 1 H35 bmse000274 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 bmse000274 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000274 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 bmse000274 1 3 $software_3 bmse000274 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000274 1 2 bmse000274 1 3 bmse000274 1 4 bmse000274 1 5 bmse000274 1 6 bmse000274 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000274 1 2 2 0.5 integration bmse000274 1 3 2 0.5 integration bmse000274 1 4 2 0.5 integration bmse000274 1 5 3 0.5 integration bmse000274 1 6 3 0.5 integration bmse000274 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.066 s bmse000274 1 2 1 5.458 s bmse000274 1 3 1 3.891 t bmse000274 1 4 1 3.193 t bmse000274 1 5 1 2.578 s bmse000274 1 6 1 2.490 s bmse000274 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.066 1 1 1 1 H29 bmse000274 1 2 1 5.458 1 1 1 1 H30 bmse000274 1 2 1 5.458 1 1 1 1 H31 bmse000274 1 3 1 3.891 1 1 1 1 H27 bmse000274 1 3 1 3.891 1 1 1 1 H28 bmse000274 1 4 1 3.193 1 1 1 1 H25 bmse000274 1 4 1 3.193 1 1 1 1 H26 bmse000274 1 5 1 2.578 1 1 1 1 H20 bmse000274 1 5 1 2.578 1 1 1 1 H19 bmse000274 1 5 1 2.578 1 1 1 1 H21 bmse000274 1 6 1 2.490 1 1 1 1 H24 bmse000274 1 6 1 2.490 1 1 1 1 H22 bmse000274 1 6 1 2.490 1 1 1 1 H23 bmse000274 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000274 1 2 bmse000274 1 3 bmse000274 1 4 bmse000274 1 5 bmse000274 1 6 bmse000274 1 7 bmse000274 1 8 bmse000274 1 9 bmse000274 1 10 bmse000274 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 124405 Height bmse000274 1 2 210998 Height bmse000274 1 3 61215 Height bmse000274 1 4 120330 Height bmse000274 1 5 68842 Height bmse000274 1 6 60207 Height bmse000274 1 7 107591 Height bmse000274 1 8 57419 Height bmse000274 1 9 368163 Height bmse000274 1 10 380625 Height bmse000274 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 8.065 bmse000274 1 2 1 5.459 bmse000274 1 3 1 3.904 bmse000274 1 4 1 3.890 bmse000274 1 5 1 3.876 bmse000274 1 6 1 3.208 bmse000274 1 7 1 3.193 bmse000274 1 8 1 3.179 bmse000274 1 9 1 2.577 bmse000274 1 10 1 2.489 bmse000274 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 bmse000274 _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' 25062.656641604 bmse000274 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 bmse000274 2 3 $software_3 bmse000274 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000274 2 2 bmse000274 2 3 bmse000274 2 4 bmse000274 2 5 bmse000274 2 6 bmse000274 2 7 bmse000274 2 8 bmse000274 2 9 bmse000274 2 10 bmse000274 2 11 bmse000274 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 1 171.726 bmse000274 2 2 1 164.516 bmse000274 2 3 1 159.897 bmse000274 2 4 1 145.552 bmse000274 2 5 1 138.738 bmse000274 2 6 1 107.190 bmse000274 2 7 1 63.126 bmse000274 2 8 1 53.757 bmse000274 2 9 1 31.925 bmse000274 2 10 1 26.763 bmse000274 2 11 1 13.852 bmse000274 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 171.726 1 1 1 1 C9 bmse000274 2 2 1 164.516 1 1 1 1 C12 bmse000274 2 3 1 159.897 1 1 1 1 C5 bmse000274 2 4 1 145.552 1 1 1 1 C11 bmse000274 2 4 1 145.552 1 1 1 1 C8 bmse000274 2 5 1 138.738 1 1 1 1 C11 bmse000274 2 5 1 138.738 1 1 1 1 C8 bmse000274 2 6 1 107.190 1 1 1 1 C10 bmse000274 2 7 1 63.126 1 1 1 1 C4 bmse000274 2 8 1 53.757 1 1 1 1 C6 bmse000274 2 9 1 31.925 1 1 1 1 C3 bmse000274 2 10 1 26.763 1 1 1 1 C2 bmse000274 2 11 1 13.852 1 1 1 1 C1 bmse000274 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000274 2 2 bmse000274 2 3 bmse000274 2 4 bmse000274 2 5 bmse000274 2 6 bmse000274 2 7 bmse000274 2 8 bmse000274 2 9 bmse000274 2 10 bmse000274 2 11 bmse000274 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 106659424 Height bmse000274 2 2 57657656 Height bmse000274 2 3 207689264 Height bmse000274 2 4 68629736 Height bmse000274 2 5 94727592 Height bmse000274 2 6 118078624 Height bmse000274 2 7 235364272 Height bmse000274 2 8 200669168 Height bmse000274 2 9 234357744 Height bmse000274 2 10 215503840 Height bmse000274 2 11 205594384 Height bmse000274 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 1 171.737 bmse000274 2 2 1 164.532 bmse000274 2 3 1 159.909 bmse000274 2 4 1 145.566 bmse000274 2 5 1 138.755 bmse000274 2 6 1 107.209 bmse000274 2 7 1 63.145 bmse000274 2 8 1 53.780 bmse000274 2 9 1 31.950 bmse000274 2 10 1 26.789 bmse000274 2 11 1 13.871 bmse000274 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 bmse000274 _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' 18115.9420289855 bmse000274 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 bmse000274 3 3 $software_3 bmse000274 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000274 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 1 159.898 bmse000274 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 159.898 1 1 1 1 C5 bmse000274 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 bmse000274 _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' 18115.9420289855 bmse000274 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 bmse000274 4 3 $software_3 bmse000274 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000274 4 2 bmse000274 4 3 bmse000274 4 4 bmse000274 4 5 bmse000274 4 6 bmse000274 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 1 159.899 positive bmse000274 4 2 1 63.129 negative bmse000274 4 3 1 53.759 negative bmse000274 4 4 1 31.926 negative bmse000274 4 5 1 26.766 positive bmse000274 4 6 1 13.855 positive bmse000274 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 159.899 1 1 1 1 C5 bmse000274 4 2 1 63.129 1 1 1 1 C4 bmse000274 4 3 1 53.759 1 1 1 1 C6 bmse000274 4 4 1 31.926 1 1 1 1 C3 bmse000274 4 5 1 26.766 1 1 1 1 C2 bmse000274 4 6 1 13.855 1 1 1 1 C1 bmse000274 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000274 _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' 4807.69230769231 bmse000274 5 2 C 13 'Full C' 18264.8401826484 bmse000274 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 bmse000274 5 3 $software_3 bmse000274 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000274 5 2 bmse000274 5 3 bmse000274 5 4 bmse000274 5 5 bmse000274 5 6 bmse000274 5 7 bmse000274 5 8 bmse000274 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.066 1JCH bmse000274 5 1 2 159.941 1JCH bmse000274 5 2 1 3.897 1JCH bmse000274 5 2 2 63.195 1JCH bmse000274 5 3 1 5.462 1JCH bmse000274 5 3 2 53.789 1JCH bmse000274 5 4 1 3.196 1JCH bmse000274 5 4 2 31.882 1JCH bmse000274 5 5 1 2.493 1JCH bmse000274 5 5 2 26.756 1JCH bmse000274 5 6 1 2.581 1JCH bmse000274 5 6 2 13.817 1JCH bmse000274 5 7 1 3.194 LR bmse000274 5 7 2 63.150 LR bmse000274 5 8 1 3.897 LR bmse000274 5 8 2 31.854 LR bmse000274 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.066 1 1 1 1 H29 bmse000274 5 1 2 159.941 1 1 1 1 C5 bmse000274 5 2 1 3.897 1 1 1 1 H27 bmse000274 5 2 1 3.897 1 1 1 1 H28 bmse000274 5 2 2 63.195 1 1 1 1 C4 bmse000274 5 3 1 5.462 1 1 1 1 H30 bmse000274 5 3 1 5.462 1 1 1 1 H31 bmse000274 5 3 2 53.789 1 1 1 1 C6 bmse000274 5 4 1 3.196 1 1 1 1 H25 bmse000274 5 4 1 3.196 1 1 1 1 H26 bmse000274 5 4 2 31.882 1 1 1 1 C3 bmse000274 5 5 1 2.493 1 1 1 1 H24 bmse000274 5 5 1 2.493 1 1 1 1 H22 bmse000274 5 5 1 2.493 1 1 1 1 H23 bmse000274 5 5 2 26.756 1 1 1 1 C2 bmse000274 5 6 1 2.581 1 1 1 1 H20 bmse000274 5 6 1 2.581 1 1 1 1 H19 bmse000274 5 6 1 2.581 1 1 1 1 H21 bmse000274 5 6 2 13.817 1 1 1 1 C1 bmse000274 5 7 1 3.194 1 1 1 1 H25 bmse000274 5 7 1 3.194 1 1 1 1 H26 bmse000274 5 7 2 63.150 1 1 1 1 C4 bmse000274 5 8 1 3.897 1 1 1 1 H27 bmse000274 5 8 1 3.897 1 1 1 1 H28 bmse000274 5 8 2 31.854 1 1 1 1 C3 bmse000274 5 stop_ save_