data_bmse000131 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000131 _Entry.Title pyridoxamine_5_phosphate _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _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.Details ? _Entry.BMRB_internal_directory_name pyridoxamine_5_phosphate loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Qiu Cui ? ? bmse000131 2 Ian Lewis ? ? bmse000131 3 Francisca Jofre ? ? bmse000131 4 Mark Anderson E. ? bmse000131 5 John Markley L. ? bmse000131 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 bmse000131 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000131 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 8 bmse000131 "1H chemical shifts" 8 bmse000131 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-02-23 2006-02-23 original BMRB "Original spectra from MMC" bmse000131 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000131 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000131 4 2007-10-24 2007-10-24 update Author "Transitions and assignments provided by Francisca Jofre" bmse000131 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000131 6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000131 7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000131 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000131 9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000131 10 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000131 11 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000131 12 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000131 13 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000131 14 2011-04-08 2011-04-08 update BMRB "Removed empty _Peak_general_char loops and null rows" bmse000131 15 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000131 16 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000131 17 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000131 18 2011-12-08 2011-12-08 update BMRB "Changing chemcomp name from pyridoxamine-5-phosphate for database consistency" bmse000131 19 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000131 20 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164962 to database loop" bmse000131 21 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000131 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000131 _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 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. ? bmse000131 1 2 T. Barrett T. ? ? bmse000131 1 3 D. Benson D. A. ? bmse000131 1 4 S. Bryant S. H. ? bmse000131 1 5 K. Canese K. ? ? bmse000131 1 6 V. Chetvenin V. ? ? bmse000131 1 7 D. Church D. M. ? bmse000131 1 8 M. DiCuccio M. ? ? bmse000131 1 9 R. Edgar R. ? ? bmse000131 1 10 S. Federhen S. ? ? bmse000131 1 11 L. Geer L. Y. ? bmse000131 1 12 W. Helmberg W. ? ? bmse000131 1 13 Y. Kapustin Y. ? ? bmse000131 1 14 D. Kenton D. L. ? bmse000131 1 15 O. Khovayko O. ? ? bmse000131 1 16 D. Lipman D. J. ? bmse000131 1 17 T. Madden T. L. ? bmse000131 1 18 D. Maglott D. R. ? bmse000131 1 19 J. Ostell J. ? ? bmse000131 1 20 K. Pruitt K. D. ? bmse000131 1 21 G. Schuler G. D. ? bmse000131 1 22 L. Schriml L. M. ? bmse000131 1 23 E. Sequeira E. ? ? bmse000131 1 24 S. Sherry S. T. ? bmse000131 1 25 K. Sirotkin K. ? ? bmse000131 1 26 A. Souvorov A. ? ? bmse000131 1 27 G. Starchenko G. ? ? bmse000131 1 28 T. Suzek T. O. ? bmse000131 1 29 R. Tatusov R. ? ? bmse000131 1 30 T. Tatusova T. A. ? bmse000131 1 31 L. Bagner L. ? ? bmse000131 1 32 E. Yaschenko E. ? ? bmse000131 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000131 _Assembly.ID 1 _Assembly.Name Pyridoxamine-5-phosphate _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions ? _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.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 pyridoxamine_5_phosphate 1 $pyridoxamine_5_phosphate yes native no no . . . bmse000131 1 stop_ save_ save_pyridoxamine_5_phosphate _Entity.Sf_category entity _Entity.Sf_framecode pyridoxamine_5_phosphate _Entity.Entry_ID bmse000131 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name pyridoxamine-5-phosphate _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 bmse000131 1 stop_ save_ 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 bmse000131 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _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.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $pyridoxamine_5_phosphate . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000131 1 stop_ save_ 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 bmse000131 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $pyridoxamine_5_phosphate . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000131 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000131 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Pyridoxamine-5-phosphate _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C8H13N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h3,11H,2,4,9H2,1H3,(H2,12,13,14) ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C8 H13 N2 O5 P' _Chem_comp.Formula_weight 248.1729810000 _Chem_comp.Formula_mono_iso_wt_nat 248.056208048 _Chem_comp.Formula_mono_iso_wt_13C 256.083046751 _Chem_comp.Formula_mono_iso_wt_15N 250.050277835 _Chem_comp.Formula_mono_iso_wt_13C_15N 258.077116537 _Chem_comp.Image_file_name standards/pyridoxamine_5_phosphate/lit/3919.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/pyridoxamine_5_phosphate/lit/3919.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID "3-Pyridinemethanol, 4-(aminomethyl)-5-hydroxy-6-methyl-, alpha-(dihydrogen phosphate)" synonym bmse000131 1 Pyridoxamine-P synonym bmse000131 1 "Pyridoxamine, 3-(dihydrogen phosphate)" synonym bmse000131 1 "Pyridoxamine, dihydrogen phosphate" synonym bmse000131 1 "PYRIDOXAMINE-5'-PHOSPHATE" synonym bmse000131 1 "4-(Aminomethyl)-5-hydroxy-6-methyl-3-pyridinemethanol alpha-(dihydrogen phosphate)" synonym bmse000131 1 "4-Aminomethyl-3-hydroxy-2-methyl-5-((phosphonooxy)methyl)pyridine dihydrate" synonym bmse000131 1 "Pyridoxamine phosphate [JAN]" synonym bmse000131 1 "Pyridoxamine 5-phosphate" synonym bmse000131 1 "Pyridoxamine phosphate" synonym bmse000131 1 "Pyridoxamine 5'-phosphate" synonym bmse000131 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID "[4-(aminomethyl)-5-hydroxy-6-methyl-pyridin-3-yl]methoxyphosphonic acid" IUPAC bmse000131 1 "[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridyl]methoxyphosphonic acid" IUPAC_TRADITIONAL bmse000131 1 "[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridyl]methoxyphosphonic acid" IUPAC_CAS bmse000131 1 "[4-(aminomethyl)-5-hydroxy-6-methyl-3-pyridyl]methoxyphosphonic acid" IUPAC_OPENEYE bmse000131 1 "[4-(aminomethyl)-5-hydroxy-6-methyl-pyridin-3-yl]methoxyphosphonic acid" IUPAC_SYSTEMATIC bmse000131 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric CC1=NC=C(C(=C1O)CN)COP(=O)(O)O bmse000131 1 canonical CC1=NC=C(C(=C1O)CN)COP(=O)(O)O bmse000131 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C ? ? ? ? 2.5369 -2.0600 bmse000131 1 C2 C ? ? ? ? 5.1350 -1.5600 bmse000131 1 C3 C ? ? ? ? 4.2690 0.9400 bmse000131 1 C4 C ? ? ? ? 6.0010 -0.0600 bmse000131 1 C5 C ? ? ? ? 3.4030 -1.5600 bmse000131 1 C6 C ? ? ? ? 5.1350 -0.5600 bmse000131 1 C7 C ? ? ? ? 4.2690 -0.0600 bmse000131 1 C8 C ? ? ? ? 3.4030 -0.5600 bmse000131 1 N9 N ? ? ? ? 3.4030 1.4400 bmse000131 1 N10 N ? ? ? ? 4.2690 -2.0600 bmse000131 1 O11 O ? ? ? ? 2.5369 -0.0600 bmse000131 1 O12 O ? ? ? ? 8.5991 0.4400 bmse000131 1 O13 O ? ? ? ? 8.2331 -0.9260 bmse000131 1 O14 O ? ? ? ? 7.2331 0.8060 bmse000131 1 O15 O ? ? ? ? 6.8671 -0.5600 bmse000131 1 P16 P ? ? ? ? 7.7331 -0.0600 bmse000131 1 H17 H ? ? ? ? 2.2269 -1.5231 bmse000131 1 H18 H ? ? ? ? 2.0000 -2.3700 bmse000131 1 H19 H ? ? ? ? 2.8469 -2.5969 bmse000131 1 H20 H ? ? ? ? 5.6719 -1.8700 bmse000131 1 H21 H ? ? ? ? 4.8796 0.8323 bmse000131 1 H22 H ? ? ? ? 4.4810 1.5226 bmse000131 1 H23 H ? ? ? ? 6.3996 0.4149 bmse000131 1 H24 H ? ? ? ? 5.6025 0.4149 bmse000131 1 H25 H ? ? ? ? 3.4030 2.0600 bmse000131 1 H26 H ? ? ? ? 2.8660 1.1300 bmse000131 1 H27 H ? ? ? ? 2.0000 -0.3700 bmse000131 1 H28 H ? ? ? ? 9.1360 0.1300 bmse000131 1 H29 H ? ? ? ? 7.9231 -1.4630 bmse000131 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000131 1 C2 C2 BMRB bmse000131 1 C3 C3 BMRB bmse000131 1 C4 C4 BMRB bmse000131 1 C5 C5 BMRB bmse000131 1 C6 C6 BMRB bmse000131 1 C7 C7 BMRB bmse000131 1 C8 C8 BMRB bmse000131 1 N9 N9 BMRB bmse000131 1 N10 N10 BMRB bmse000131 1 O11 O11 BMRB bmse000131 1 O12 O12 BMRB bmse000131 1 O13 O13 BMRB bmse000131 1 O14 O14 BMRB bmse000131 1 O15 O15 BMRB bmse000131 1 P16 P16 BMRB bmse000131 1 H17 H17 BMRB bmse000131 1 H18 H18 BMRB bmse000131 1 H19 H19 BMRB bmse000131 1 H20 H20 BMRB bmse000131 1 H21 H21 BMRB bmse000131 1 H22 H22 BMRB bmse000131 1 H23 H23 BMRB bmse000131 1 H24 H24 BMRB bmse000131 1 H25 H25 BMRB bmse000131 1 H26 H26 BMRB bmse000131 1 H27 H27 BMRB bmse000131 1 H28 H28 BMRB bmse000131 1 H29 H29 BMRB bmse000131 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C1 C5 ? bmse000131 1 2 covalent SING C1 H17 ? bmse000131 1 3 covalent SING C1 H18 ? bmse000131 1 4 covalent SING C1 H19 ? bmse000131 1 5 covalent DOUB C2 C6 ? bmse000131 1 6 covalent SING C2 N10 ? bmse000131 1 7 covalent SING C2 H20 ? bmse000131 1 8 covalent SING C3 C7 ? bmse000131 1 9 covalent SING C3 N9 ? bmse000131 1 10 covalent SING C3 H21 ? bmse000131 1 11 covalent SING C3 H22 ? bmse000131 1 12 covalent SING C4 C6 ? bmse000131 1 13 covalent SING C4 O15 ? bmse000131 1 14 covalent SING C4 H23 ? bmse000131 1 15 covalent SING C4 H24 ? bmse000131 1 16 covalent SING C5 C8 ? bmse000131 1 17 covalent DOUB C5 N10 ? bmse000131 1 18 covalent SING C6 C7 ? bmse000131 1 19 covalent DOUB C7 C8 ? bmse000131 1 20 covalent SING C8 O11 ? bmse000131 1 21 covalent SING N9 H25 ? bmse000131 1 22 covalent SING N9 H26 ? bmse000131 1 23 covalent SING O11 H27 ? bmse000131 1 24 covalent SING O12 P16 ? bmse000131 1 25 covalent SING O12 H28 ? bmse000131 1 26 covalent SING O13 P16 ? bmse000131 1 27 covalent SING O13 H29 ? bmse000131 1 28 covalent DOUB O14 P16 ? bmse000131 1 29 covalent SING O15 P16 ? bmse000131 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_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85164962 sid ? Pyridoxamine-5-phosphate ? "matching entry" ? bmse000131 1 no PubChem 154034 sid ? Pyridoxamine-5-phosphate ? "matching entry" ? bmse000131 1 no PubChem 1053 cid ? Pyridoxamine-5-phosphate ? "matching entry" ? bmse000131 1 no PubChem 3919 sid ? Pyridoxamine-5-phosphate ? "matching entry" ? bmse000131 1 no KEGG C00647 "compound ID" ? Pyridoxamine-5-phosphate ? "matching entry" ? bmse000131 1 no "CAS Registry" 529-96-4 "registry number" ? Pyridoxamine-5-phosphate ? "matching entry" ? bmse000131 1 no "CAS Registry" 951-83-7 "registry number" ? Pyridoxamine-5-phosphate ? "matching entry" ? bmse000131 1 no CHEBI 18335 ? ? Pyridoxamine-5-phosphate ? "matching entry" ? bmse000131 1 no EINECS 208-471-6 ? ? Pyridoxamine-5-phosphate ? "matching entry" ? bmse000131 1 no "Beilstein Handbook Reference" 4-22-00-06065 ? ? Pyridoxamine-5-phosphate ? "matching entry" ? bmse000131 1 no PDB PMP "Chemical Component" ? Pyridoxamine-5-phosphate ? "matching entry" ? bmse000131 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 bmse000131 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000131 _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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 "Pyridoxamine phosphate" "natural abundance" 1 $pyridoxamine_5_phosphate ? Solute 100 ? ? mM ? Fluka pyridoxamine-5-phosphate 82890 bmse000131 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000131 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000131 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000131 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000131 1 stop_ save_ save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000131 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 ? pH bmse000131 1 temperature 298 ? K bmse000131 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000131 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000131 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000131 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000131 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000131 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000131 2 Processing bmse000131 2 "Data analysis" bmse000131 2 "Peak picking" bmse000131 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000131 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000131 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000131 3 "Peak picking" bmse000131 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000131 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000131 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000131 4 "Peak picking" bmse000131 4 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000131 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000131 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _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.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000131 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000131 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000131 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000131 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000131 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000131 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/pyridoxamine_5_phosphate/nmr/bmse000131/1H/* "Time-domain (raw spectral data)" ? bmse000131 1 1 standards/pyridoxamine_5_phosphate/nmr/bmse000131/peak_lists/1H.list "Peak lists" ? bmse000131 1 1 standards/pyridoxamine_5_phosphate/nmr/bmse000131/spectra_png/1H.png "Spectral image" ? bmse000131 1 2 standards/pyridoxamine_5_phosphate/nmr/bmse000131/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000131 1 2 standards/pyridoxamine_5_phosphate/nmr/bmse000131/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000131 1 3 standards/pyridoxamine_5_phosphate/nmr/bmse000131/13C/* "Time-domain (raw spectral data)" ? bmse000131 1 3 standards/pyridoxamine_5_phosphate/nmr/bmse000131/peak_lists/13C.list "Peak lists" ? bmse000131 1 3 standards/pyridoxamine_5_phosphate/nmr/bmse000131/spectra_png/13C.png "Spectral image" ? bmse000131 1 4 standards/pyridoxamine_5_phosphate/nmr/bmse000131/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000131 1 4 standards/pyridoxamine_5_phosphate/nmr/bmse000131/peak_lists/DEPT_90.list "Peak lists" ? bmse000131 1 4 standards/pyridoxamine_5_phosphate/nmr/bmse000131/spectra_png/DEPT_90.png "Spectral image" ? bmse000131 1 5 standards/pyridoxamine_5_phosphate/nmr/bmse000131/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000131 1 5 standards/pyridoxamine_5_phosphate/nmr/bmse000131/peak_lists/DEPT_135.list "Peak lists" ? bmse000131 1 5 standards/pyridoxamine_5_phosphate/nmr/bmse000131/spectra_png/DEPT_135.png "Spectral image" ? bmse000131 1 6 standards/pyridoxamine_5_phosphate/nmr/bmse000131/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000131 1 6 standards/pyridoxamine_5_phosphate/nmr/bmse000131/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000131 1 6 standards/pyridoxamine_5_phosphate/nmr/bmse000131/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000131 1 stop_ save_ 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 bmse000131 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ? 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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS "methyl protons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000131 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000131 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 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 bmse000131 _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 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? 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 bmse000131 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000131 1 3 "1D 13C" 1 $sample_1 bmse000131 1 4 "1D DEPT90" 1 $sample_1 bmse000131 1 5 "1D DEPT135" 1 $sample_1 bmse000131 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000131 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 ? ? bmse000131 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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C1 C 13 17.741 ? ? 1 ? ? ? C1 ? bmse000131 1 2 1 1 1 C2 C 13 125.982 ? ? 1 ? ? ? C2 ? bmse000131 1 3 1 1 1 C3 C 13 38.959 ? ? 1 ? ? ? C3 ? bmse000131 1 4 1 1 1 C4 C 13 64.312 ? ? 1 ? ? ? C4 ? bmse000131 1 5 1 1 1 C5 C 13 147.335 ? ? 1 ? ? ? C5 ? bmse000131 1 6 1 1 1 C6 C 13 137.551 ? ? 1 ? ? ? C6 ? bmse000131 1 7 1 1 1 C7 C 13 135.873 ? ? 1 ? ? ? C7 ? bmse000131 1 8 1 1 1 C8 C 13 165.659 ? ? 1 ? ? ? C8 ? bmse000131 1 9 1 1 1 H17 H 1 2.462 ? ? 1 ? ? ? H17 ? bmse000131 1 10 1 1 1 H18 H 1 2.462 ? ? 1 ? ? ? H18 ? bmse000131 1 11 1 1 1 H19 H 1 2.462 ? ? 1 ? ? ? H19 ? bmse000131 1 12 1 1 1 H20 H 1 7.645 ? ? 1 ? ? ? H20 ? bmse000131 1 13 1 1 1 H21 H 1 4.314 ? ? 1 ? ? ? H21 ? bmse000131 1 14 1 1 1 H22 H 1 4.314 ? ? 1 ? ? ? H22 ? bmse000131 1 15 1 1 1 H23 H 1 4.851 ? ? 1 ? ? ? H23 "only top of peak can be observed, it is buried in the water peak" bmse000131 1 16 1 1 1 H24 H 1 4.851 ? ? 1 ? ? ? H24 "only top of peak can be observed, it is buried in the water peak" bmse000131 1 stop_ save_ save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000131 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000131 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_2 ? ? bmse000131 1 2 $software_4 ? ? bmse000131 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000131 1 2 ? ? bmse000131 1 3 ? ? bmse000131 1 4 ? ? bmse000131 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 ? volume bmse000131 1 2 2 ? volume bmse000131 1 3 3 ? volume bmse000131 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.645 ? s bmse000131 1 2 1 4.314 ? s bmse000131 1 3 1 2.462 ? s bmse000131 1 4 1 4.851 ? s bmse000131 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 7.645 ? ? ? 1 1 1 H20 ? bmse000131 1 2 1 ? ? 4.314 ? ? ? 1 1 1 H21 ? bmse000131 1 2 1 ? ? 4.314 ? ? ? 1 1 1 H22 ? bmse000131 1 3 1 ? ? 2.462 ? ? ? 1 1 1 H17 ? bmse000131 1 3 1 ? ? 2.462 ? ? ? 1 1 1 H18 ? bmse000131 1 3 1 ? ? 2.462 ? ? ? 1 1 1 H19 ? bmse000131 1 4 1 ? ? 4.851 ? ? ? 1 1 1 H23 ? bmse000131 1 4 1 ? ? 4.851 ? ? ? 1 1 1 H24 ? bmse000131 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000131 1 2 ? ? bmse000131 1 3 ? ? bmse000131 1 4 ? ? bmse000131 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 10.200 ? Height bmse000131 1 2 13.332 ? Height bmse000131 1 3 18.439 ? Height bmse000131 1 4 29.778 ? Height bmse000131 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.645 ? bmse000131 1 2 1 4.852 ? bmse000131 1 3 1 4.314 ? bmse000131 1 4 1 2.461 ? bmse000131 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 bmse000131 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 22123.8938053097 ? ? bmse000131 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_2 ? ? bmse000131 2 2 $software_4 ? ? bmse000131 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000131 2 2 ? ? bmse000131 2 3 ? ? bmse000131 2 4 ? ? bmse000131 2 5 ? ? bmse000131 2 6 ? ? bmse000131 2 7 ? ? bmse000131 2 8 ? ? bmse000131 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 165.659 ? s bmse000131 2 2 1 147.335 ? s bmse000131 2 3 1 137.551 ? d bmse000131 2 4 1 135.873 ? s bmse000131 2 5 1 125.982 ? s bmse000131 2 6 1 64.312 ? d bmse000131 2 7 1 38.959 ? s bmse000131 2 8 1 17.741 ? s bmse000131 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 165.659 ? ? ? 1 1 1 C8 ? bmse000131 2 2 1 ? ? 147.335 ? ? ? 1 1 1 C5 ? bmse000131 2 3 1 ? ? 137.551 ? ? ? 1 1 1 C6 ? bmse000131 2 4 1 ? ? 135.873 ? ? ? 1 1 1 C7 ? bmse000131 2 5 1 ? ? 125.982 ? ? ? 1 1 1 C2 ? bmse000131 2 6 1 ? ? 64.312 ? ? ? 1 1 1 C4 ? bmse000131 2 7 1 ? ? 38.959 ? ? ? 1 1 1 C3 ? bmse000131 2 8 1 ? ? 17.741 ? ? ? 1 1 1 C1 ? bmse000131 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000131 2 2 ? ? bmse000131 2 3 ? ? bmse000131 2 4 ? ? bmse000131 2 5 ? ? bmse000131 2 6 ? ? bmse000131 2 7 ? ? bmse000131 2 8 ? ? bmse000131 2 9 ? ? bmse000131 2 10 ? ? bmse000131 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 23.892 ? Height bmse000131 2 2 41.890 ? Height bmse000131 2 3 32.848 ? Height bmse000131 2 4 34.206 ? Height bmse000131 2 5 46.222 ? Height bmse000131 2 6 48.036 ? Height bmse000131 2 7 54.953 ? Height bmse000131 2 8 48.858 ? Height bmse000131 2 9 97.218 ? Height bmse000131 2 10 101.061 ? Height bmse000131 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 165.709 ? bmse000131 2 2 1 147.351 ? bmse000131 2 3 1 137.607 ? bmse000131 2 4 1 137.526 ? bmse000131 2 5 1 135.882 ? bmse000131 2 6 1 125.988 ? bmse000131 2 7 1 64.353 ? bmse000131 2 8 1 64.303 ? bmse000131 2 9 1 38.969 ? bmse000131 2 10 1 17.751 ? bmse000131 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 bmse000131 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 15151.5151515152 ? ? bmse000131 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000131 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000131 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 125.987 ? s bmse000131 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 125.987 ? ? ? 1 1 1 C2 ? bmse000131 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 bmse000131 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 17123.2876712329 ? ? bmse000131 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000131 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000131 4 2 ? ? bmse000131 4 3 ? ? bmse000131 4 4 ? ? bmse000131 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 125.987 ? positive ? s bmse000131 4 2 1 64.311 ? negative ? d bmse000131 4 3 1 38.955 ? negative ? ? bmse000131 4 4 1 14.738 ? positive ? ? bmse000131 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 125.987 ? ? ? 1 1 1 C2 ? bmse000131 4 2 1 ? ? 64.311 ? ? ? 1 1 1 C4 ? bmse000131 4 3 1 ? ? 38.955 ? ? ? 1 1 1 C3 ? bmse000131 4 4 1 ? ? 14.738 ? ? ? 1 1 1 C1 ? bmse000131 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 bmse000131 _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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000131 5 2 C 13 "Full C" ? 13281.4114632091 ? ? bmse000131 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 ? ? bmse000131 5 3 $software_3 ? ? bmse000131 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? "1 bond" bmse000131 5 2 ? ? bmse000131 5 3 ? ? bmse000131 5 4 ? ? bmse000131 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.65 ? ? bmse000131 5 1 2 125.905 ? ? bmse000131 5 2 1 4.849 ? ? bmse000131 5 2 2 64.194 ? ? bmse000131 5 3 1 4.318 ? ? bmse000131 5 3 2 38.771 ? ? bmse000131 5 4 1 2.466 ? ? bmse000131 5 4 2 17.627 ? ? bmse000131 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 7.65 ? ? ? 1 1 1 H20 ? bmse000131 5 1 2 ? ? 125.905 ? ? ? 1 1 1 C2 ? bmse000131 5 2 1 ? ? 4.849 ? ? ? 1 1 1 H23 ? bmse000131 5 2 1 ? ? 4.849 ? ? ? 1 1 1 H24 ? bmse000131 5 2 2 ? ? 64.194 ? ? ? 1 1 1 C4 ? bmse000131 5 3 1 ? ? 4.318 ? ? ? 1 1 1 H21 ? bmse000131 5 3 1 ? ? 4.318 ? ? ? 1 1 1 H22 ? bmse000131 5 3 2 ? ? 38.771 ? ? ? 1 1 1 C3 ? bmse000131 5 4 1 ? ? 2.466 ? ? ? 1 1 1 H17 ? bmse000131 5 4 1 ? ? 2.466 ? ? ? 1 1 1 H18 ? bmse000131 5 4 1 ? ? 2.466 ? ? ? 1 1 1 H19 ? bmse000131 5 4 2 ? ? 17.627 ? ? ? 1 1 1 C1 ? bmse000131 5 stop_ save_