data_bmse000257 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000257 _Entry.Title FMN _Entry.Version_type update _Entry.Submission_date 2006-04-13 _Entry.Accession_date 2006-04-13 _Entry.Last_release_date 2012-10-17 _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.Details ? _Entry.BMRB_internal_directory_name FMN 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 ? ? bmse000257 2 Ian Lewis ? ? bmse000257 3 Gareth Westler ? ? bmse000257 4 Mark Anderson E. ? bmse000257 5 John Markley L. ? bmse000257 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 bmse000257 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000257 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 7 bmse000257 "1H chemical shifts" 13 bmse000257 stop_ loop_ _Release.Release_number _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" bmse000257 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000257 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000257 4 2007-10-03 2007-10-03 update Author "Assignments provided by Gareth Westler" bmse000257 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000257 6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000257 7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000257 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000257 9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000257 10 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000257 11 2010-11-30 2010-11-30 update BMRB "Added 1 PDB ID to Chem_comp_db_link" bmse000257 12 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000257 13 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000257 14 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000257 15 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000257 16 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000257 17 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000257 18 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000257 19 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165064 to database loop" bmse000257 20 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000257 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000257 _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. ? bmse000257 1 2 T. Barrett T. ? ? bmse000257 1 3 D. Benson D. A. ? bmse000257 1 4 S. Bryant S. H. ? bmse000257 1 5 K. Canese K. ? ? bmse000257 1 6 V. Chetvenin V. ? ? bmse000257 1 7 D. Church D. M. ? bmse000257 1 8 M. DiCuccio M. ? ? bmse000257 1 9 R. Edgar R. ? ? bmse000257 1 10 S. Federhen S. ? ? bmse000257 1 11 L. Geer L. Y. ? bmse000257 1 12 W. Helmberg W. ? ? bmse000257 1 13 Y. Kapustin Y. ? ? bmse000257 1 14 D. Kenton D. L. ? bmse000257 1 15 O. Khovayko O. ? ? bmse000257 1 16 D. Lipman D. J. ? bmse000257 1 17 T. Madden T. L. ? bmse000257 1 18 D. Maglott D. R. ? bmse000257 1 19 J. Ostell J. ? ? bmse000257 1 20 K. Pruitt K. D. ? bmse000257 1 21 G. Schuler G. D. ? bmse000257 1 22 L. Schriml L. M. ? bmse000257 1 23 E. Sequeira E. ? ? bmse000257 1 24 S. Sherry S. T. ? bmse000257 1 25 K. Sirotkin K. ? ? bmse000257 1 26 A. Souvorov A. ? ? bmse000257 1 27 G. Starchenko G. ? ? bmse000257 1 28 T. Suzek T. O. ? bmse000257 1 29 R. Tatusov R. ? ? bmse000257 1 30 T. Tatusova T. A. ? bmse000257 1 31 L. Bagner L. ? ? bmse000257 1 32 E. Yaschenko E. ? ? bmse000257 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000257 _Assembly.ID 1 _Assembly.Name FMN _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 FMN 1 $FMN yes native no no . . . bmse000257 1 stop_ save_ save_FMN _Entity.Sf_category entity _Entity.Sf_framecode FMN _Entity.Entry_ID bmse000257 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name FMN _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 bmse000257 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 bmse000257 _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 $FMN . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000257 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 bmse000257 _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 $FMN . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000257 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000257 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name FMN _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29) ; _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 'C17 H21 N4 O9 P' _Chem_comp.Formula_weight 456.3438010000 _Chem_comp.Formula_mono_iso_wt_nat 456.104614804 _Chem_comp.Formula_mono_iso_wt_13C 473.161647046 _Chem_comp.Formula_mono_iso_wt_15N 460.092754377 _Chem_comp.Formula_mono_iso_wt_13C_15N 477.1497866192 _Chem_comp.Image_file_name standards/FMN/lit/3361.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/FMN/lit/3361.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 Flanin synonym bmse000257 1 "Riboflavin mononucleotide" synonym bmse000257 1 "Flavin mononucleotide" synonym bmse000257 1 "Riboflavine 5'-phosphate" synonym bmse000257 1 "Riboflavin monophosphate" synonym bmse000257 1 "RIBOFLAVIN PHOSPHATE" synonym bmse000257 1 "Riboflavin, 5'-(dihydrogenphosphate)-" synonym bmse000257 1 "Riboflavin 5'-phosphate" synonym bmse000257 1 FMN synonym bmse000257 1 Flavol synonym bmse000257 1 "Riboflavin 5'-(dihydrogen phosphate)" synonym bmse000257 1 Riboflavin-5-phosphate synonym bmse000257 1 "Riboflavin 5'-monophosphate" synonym bmse000257 1 "Riboflavine monophosphate" synonym bmse000257 1 "Riboflavine phosphate" synonym bmse000257 1 "Riboflavine dihydrogen phosphate" synonym bmse000257 1 "Riboflavine 5'-monophosphate" synonym bmse000257 1 "Flavine mononucleotide" synonym bmse000257 1 "Vitamin B2 phosphate" synonym bmse000257 1 "Riboflavine 5'-(dihydrogen phosphate)" synonym bmse000257 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,3R,4R)-5-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate ; IUPAC bmse000257 1 ; [(2S,3R,4R)-5-(2,4-diketo-7,8-dimethyl-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] dihydrogen phosphate ; IUPAC_TRADITIONAL bmse000257 1 ; [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxo-10-benzo[g]pteridinyl)-2,3,4-trihydroxypentyl] dihydrogen phosphate ; IUPAC_CAS bmse000257 1 ; [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] dihydrogen phosphate ; IUPAC_OPENEYE bmse000257 1 ; [(2S,3R,4R)-5-(7,8-dimethyl-2,4-dioxo-benzo[g]pteridin-10-yl)-2,3,4-trihydroxy-pentyl] dihydrogen phosphate ; IUPAC_SYSTEMATIC bmse000257 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O bmse000257 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 P1 P ? ? ? ? 3.3100 3.6123 bmse000257 1 O2 O ? ? ? ? 3.3100 2.6123 bmse000257 1 O3 O ? ? ? ? 3.3100 4.6123 bmse000257 1 O4 O ? ? ? ? 2.3100 3.6123 bmse000257 1 O5 O ? ? ? ? 5.9081 1.1123 bmse000257 1 O6 O ? ? ? ? 3.3100 0.6123 bmse000257 1 O7 O ? ? ? ? 4.1760 -0.8877 bmse000257 1 O8 O ? ? ? ? 4.3100 3.6123 bmse000257 1 O9 O ? ? ? ? 9.4382 -1.8636 bmse000257 1 O10 O ? ? ? ? 7.6565 -4.9223 bmse000257 1 N11 N ? ? ? ? 5.9081 -1.8877 bmse000257 1 N12 N ? ? ? ? 8.5741 -3.4085 bmse000257 1 N13 N ? ? ? ? 7.6680 -1.8530 bmse000257 1 N14 N ? ? ? ? 5.9081 -3.8877 bmse000257 1 C15 C ? ? ? ? 5.0421 0.6123 bmse000257 1 C16 C ? ? ? ? 4.1760 1.1123 bmse000257 1 C17 C ? ? ? ? 5.0421 -0.3877 bmse000257 1 C18 C ? ? ? ? 4.1760 2.1123 bmse000257 1 C19 C ? ? ? ? 5.9081 -0.8877 bmse000257 1 C20 C ? ? ? ? 2.3780 -1.8636 bmse000257 1 C21 C ? ? ? ? 2.3780 -3.9119 bmse000257 1 C22 C ? ? ? ? 8.5741 -2.3669 bmse000257 1 C23 C ? ? ? ? 6.7741 -2.3877 bmse000257 1 C24 C ? ? ? ? 7.6680 -3.9224 bmse000257 1 C25 C ? ? ? ? 6.7741 -3.3877 bmse000257 1 C26 C ? ? ? ? 5.0421 -2.3877 bmse000257 1 C27 C ? ? ? ? 5.0421 -3.3877 bmse000257 1 C28 C ? ? ? ? 3.2420 -2.3669 bmse000257 1 C29 C ? ? ? ? 3.2420 -3.4085 bmse000257 1 C30 C ? ? ? ? 4.1481 -1.8530 bmse000257 1 C31 C ? ? ? ? 4.1481 -3.9224 bmse000257 1 H32 H ? ? ? ? 2.0000 3.0754 bmse000257 1 H33 H ? ? ? ? 2.7731 4.9223 bmse000257 1 H34 H ? ? ? ? 5.9081 1.7323 bmse000257 1 H35 H ? ? ? ? 2.7731 0.9223 bmse000257 1 H36 H ? ? ? ? 3.6391 -0.5777 bmse000257 1 H37 H ? ? ? ? 9.1098 -3.7206 bmse000257 1 H38 H ? ? ? ? 5.0421 1.2323 bmse000257 1 H39 H ? ? ? ? 4.1760 0.4923 bmse000257 1 H40 H ? ? ? ? 5.0421 -1.0077 bmse000257 1 H41 H ? ? ? ? 4.7866 2.0046 bmse000257 1 H42 H ? ? ? ? 4.3881 2.6949 bmse000257 1 H43 H ? ? ? ? 6.5187 -0.9954 bmse000257 1 H44 H ? ? ? ? 6.1201 -0.3051 bmse000257 1 H45 H ? ? ? ? 2.6900 -1.3278 bmse000257 1 H46 H ? ? ? ? 1.8422 -1.5515 bmse000257 1 H47 H ? ? ? ? 2.0659 -2.3993 bmse000257 1 H48 H ? ? ? ? 2.0659 -3.3761 bmse000257 1 H49 H ? ? ? ? 1.8422 -4.2239 bmse000257 1 H50 H ? ? ? ? 2.6900 -4.4476 bmse000257 1 H51 H ? ? ? ? 4.1553 -1.2331 bmse000257 1 H52 H ? ? ? ? 4.1553 -4.5423 bmse000257 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P1 P1 BMRB bmse000257 1 O2 O2 BMRB bmse000257 1 O3 O3 BMRB bmse000257 1 O4 O4 BMRB bmse000257 1 O5 O5 BMRB bmse000257 1 O6 O6 BMRB bmse000257 1 O7 O7 BMRB bmse000257 1 O8 O8 BMRB bmse000257 1 O9 O9 BMRB bmse000257 1 O10 O10 BMRB bmse000257 1 N11 N11 BMRB bmse000257 1 N12 N12 BMRB bmse000257 1 N13 N13 BMRB bmse000257 1 N14 N14 BMRB bmse000257 1 C15 C15 BMRB bmse000257 1 C16 C16 BMRB bmse000257 1 C17 C17 BMRB bmse000257 1 C18 C18 BMRB bmse000257 1 C19 C19 BMRB bmse000257 1 C20 C20 BMRB bmse000257 1 C21 C21 BMRB bmse000257 1 C22 C22 BMRB bmse000257 1 C23 C23 BMRB bmse000257 1 C24 C24 BMRB bmse000257 1 C25 C25 BMRB bmse000257 1 C26 C26 BMRB bmse000257 1 C27 C27 BMRB bmse000257 1 C28 C28 BMRB bmse000257 1 C29 C29 BMRB bmse000257 1 C30 C30 BMRB bmse000257 1 C31 C31 BMRB bmse000257 1 H32 H32 BMRB bmse000257 1 H33 H33 BMRB bmse000257 1 H34 H34 BMRB bmse000257 1 H35 H35 BMRB bmse000257 1 H36 H36 BMRB bmse000257 1 H37 H37 BMRB bmse000257 1 H38 H38 BMRB bmse000257 1 H39 H39 BMRB bmse000257 1 H40 H40 BMRB bmse000257 1 H41 H41 BMRB bmse000257 1 H42 H42 BMRB bmse000257 1 H43 H43 BMRB bmse000257 1 H44 H44 BMRB bmse000257 1 H45 H45 BMRB bmse000257 1 H46 H46 BMRB bmse000257 1 H47 H47 BMRB bmse000257 1 H48 H48 BMRB bmse000257 1 H49 H49 BMRB bmse000257 1 H50 H50 BMRB bmse000257 1 H51 H51 BMRB bmse000257 1 H52 H52 BMRB bmse000257 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 P1 O2 ? bmse000257 1 2 covalent SING P1 O3 ? bmse000257 1 3 covalent SING P1 O4 ? bmse000257 1 4 covalent DOUB P1 O8 ? bmse000257 1 5 covalent SING O2 C18 ? bmse000257 1 6 covalent SING O3 H33 ? bmse000257 1 7 covalent SING O4 H32 ? bmse000257 1 8 covalent SING O5 C15 ? bmse000257 1 9 covalent SING O5 H34 ? bmse000257 1 10 covalent SING O6 C16 ? bmse000257 1 11 covalent SING O6 H35 ? bmse000257 1 12 covalent SING O7 C17 ? bmse000257 1 13 covalent SING O7 H36 ? bmse000257 1 14 covalent DOUB O9 C22 ? bmse000257 1 15 covalent DOUB O10 C24 ? bmse000257 1 16 covalent SING N11 C19 ? bmse000257 1 17 covalent SING N11 C23 ? bmse000257 1 18 covalent SING N11 C26 ? bmse000257 1 19 covalent SING N12 C22 ? bmse000257 1 20 covalent SING N12 C24 ? bmse000257 1 21 covalent SING N12 H37 ? bmse000257 1 22 covalent SING N13 C22 ? bmse000257 1 23 covalent DOUB N13 C23 ? bmse000257 1 24 covalent DOUB N14 C25 ? bmse000257 1 25 covalent SING N14 C27 ? bmse000257 1 26 covalent SING C15 C16 ? bmse000257 1 27 covalent SING C15 C17 ? bmse000257 1 28 covalent SING C15 H38 ? bmse000257 1 29 covalent SING C16 C18 ? bmse000257 1 30 covalent SING C16 H39 ? bmse000257 1 31 covalent SING C17 C19 ? bmse000257 1 32 covalent SING C17 H40 ? bmse000257 1 33 covalent SING C18 H41 ? bmse000257 1 34 covalent SING C18 H42 ? bmse000257 1 35 covalent SING C19 H43 ? bmse000257 1 36 covalent SING C19 H44 ? bmse000257 1 37 covalent SING C20 C28 ? bmse000257 1 38 covalent SING C20 H45 ? bmse000257 1 39 covalent SING C20 H46 ? bmse000257 1 40 covalent SING C20 H47 ? bmse000257 1 41 covalent SING C21 C29 ? bmse000257 1 42 covalent SING C21 H48 ? bmse000257 1 43 covalent SING C21 H49 ? bmse000257 1 44 covalent SING C21 H50 ? bmse000257 1 45 covalent SING C23 C25 ? bmse000257 1 46 covalent SING C24 C25 ? bmse000257 1 47 covalent DOUB C26 C27 ? bmse000257 1 48 covalent SING C26 C30 ? bmse000257 1 49 covalent SING C27 C31 ? bmse000257 1 50 covalent SING C28 C29 ? bmse000257 1 51 covalent DOUB C28 C30 ? bmse000257 1 52 covalent DOUB C29 C31 ? bmse000257 1 53 covalent SING C30 H51 ? bmse000257 1 54 covalent SING C31 H52 ? bmse000257 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 85165064 sid ? FMN ? "matching entry" ? bmse000257 1 no PubChem 152123 sid ? FMN ? "matching entry" ? bmse000257 1 no PubChem 3361 sid ? FMN ? "matching entry" ? bmse000257 1 no PubChem 8965 cid ? FMN ? "matching entry" ? bmse000257 1 no KEGG C00061 "compound ID" ? FMN ? "matching entry" ? bmse000257 1 no ChemIDplus 000146178 ? ? FMN ? "matching entry" ? bmse000257 1 no "CAS Registry" 22251-85-0 "registry number" ? FMN ? "matching entry" ? bmse000257 1 no "CAS Registry" 146-17-8 "registry number" ? FMN ? "matching entry" ? bmse000257 1 no "CAS Registry" 130-40-5 "registry number" ? FMN ? "matching entry" ? bmse000257 1 no "CAS Registry" 6184-17-4 "registry number" ? FMN ? "matching entry" ? bmse000257 1 no EINECS 205-664-7 ? ? FMN ? "matching entry" ? bmse000257 1 no "Beilstein Handbook Reference" 4-26-00-02554 ? ? FMN ? "matching entry" ? bmse000257 1 no PDB FMN "Chemical Component" ? FMN ? "matching entry" ? bmse000257 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 bmse000257 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000257 _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 FMN "natural abundance" 1 $FMN ? Solute 100 ? ? mM ? Sigma FMN 4110 bmse000257 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000257 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000257 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000257 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000257 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 bmse000257 _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 bmse000257 1 temperature 298 ? K bmse000257 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000257 _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" ? ? bmse000257 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000257 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000257 _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" ? ? bmse000257 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000257 2 Processing bmse000257 2 "Data analysis" bmse000257 2 "Peak picking" bmse000257 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000257 _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" ? ? bmse000257 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000257 3 "Peak picking" bmse000257 3 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000257 _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 bmse000257 _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 ? ? bmse000257 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000257 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000257 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000257 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000257 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000257 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/FMN/nmr/bmse000257/1H/* "Time-domain (raw spectral data)" ? bmse000257 1 1 standards/FMN/nmr/bmse000257/peak_lists/1H.list "Peak lists" ? bmse000257 1 1 standards/FMN/nmr/bmse000257/spectra_png/1H.png "Spectral image" ? bmse000257 1 2 standards/FMN/nmr/bmse000257/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000257 1 2 standards/FMN/nmr/bmse000257/peak_lists/HH_TOCSY.list "Peak lists" ? bmse000257 1 2 standards/FMN/nmr/bmse000257/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000257 1 3 standards/FMN/nmr/bmse000257/13C/* "Time-domain (raw spectral data)" ? bmse000257 1 3 standards/FMN/nmr/bmse000257/peak_lists/13C.list "Peak lists" ? bmse000257 1 3 standards/FMN/nmr/bmse000257/spectra_png/13C.png "Spectral image" ? bmse000257 1 4 standards/FMN/nmr/bmse000257/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000257 1 4 standards/FMN/nmr/bmse000257/peak_lists/DEPT_90.list "Peak lists" ? bmse000257 1 4 standards/FMN/nmr/bmse000257/spectra_png/DEPT_90.png "Spectral image" ? bmse000257 1 5 standards/FMN/nmr/bmse000257/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000257 1 5 standards/FMN/nmr/bmse000257/peak_lists/DEPT_135.list "Peak lists" ? bmse000257 1 5 standards/FMN/nmr/bmse000257/spectra_png/DEPT_135.png "Spectral image" ? bmse000257 1 6 standards/FMN/nmr/bmse000257/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000257 1 6 standards/FMN/nmr/bmse000257/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000257 1 6 standards/FMN/nmr/bmse000257/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000257 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 bmse000257 _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 ? ? ? bmse000257 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000257 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 bmse000257 _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 bmse000257 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000257 1 3 "1D 13C" 1 $sample_1 bmse000257 1 4 "1D DEPT90" 1 $sample_1 bmse000257 1 5 "1D DEPT135" 1 $sample_1 bmse000257 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000257 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 ? ? bmse000257 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 C16 C 13 74.461 ? ? 1 ? ? ? C16 ? bmse000257 1 2 1 1 1 C18 C 13 67.832 ? ? 1 ? ? ? C18 ? bmse000257 1 3 1 1 1 C19 C 13 50.146 ? ? 1 ? ? ? C19 ? bmse000257 1 4 1 1 1 C20 C 13 23.467 ? ? 1 ? ? ? C20 "Theoretical calculations used for assignment" bmse000257 1 5 1 1 1 C21 C 13 21.342 ? ? 1 ? ? ? C21 "Theoretical calculations used for assignment" bmse000257 1 6 1 1 1 C30 C 13 119.704 ? ? 1 ? ? ? C30 ? bmse000257 1 7 1 1 1 C31 C 13 132.821 ? ? 1 ? ? ? C31 ? bmse000257 1 8 1 1 1 H39 H 1 4.018 ? ? 1 ? ? ? H39 ? bmse000257 1 9 1 1 1 H41 H 1 4.054 ? ? 1 ? ? ? H41 ? bmse000257 1 10 1 1 1 H42 H 1 4.054 ? ? 1 ? ? ? H42 ? bmse000257 1 11 1 1 1 H43 H 1 4.789 ? ? 1 ? ? ? H43 ? bmse000257 1 12 1 1 1 H44 H 1 4.789 ? ? 1 ? ? ? H44 ? bmse000257 1 13 1 1 1 H45 H 1 2.464 ? ? 1 ? ? ? H45 ? bmse000257 1 14 1 1 1 H46 H 1 2.464 ? ? 1 ? ? ? H46 ? bmse000257 1 15 1 1 1 H47 H 1 2.464 ? ? 1 ? ? ? H47 ? bmse000257 1 16 1 1 1 H48 H 1 2.311 ? ? 1 ? ? ? H48 ? bmse000257 1 17 1 1 1 H49 H 1 2.311 ? ? 1 ? ? ? H49 ? bmse000257 1 18 1 1 1 H50 H 1 2.311 ? ? 1 ? ? ? H50 ? bmse000257 1 19 1 1 1 H51 H 1 7.714 ? ? 1 ? ? ? H51 ? bmse000257 1 20 1 1 1 H52 H 1 7.437 ? ? 1 ? ? ? H52 ? bmse000257 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 bmse000257 _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 ? ? bmse000257 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 2 $software_2 ? ? bmse000257 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000257 1 2 ? ? bmse000257 1 3 ? ? bmse000257 1 4 ? ? bmse000257 1 5 ? ? bmse000257 1 6 ? ? bmse000257 1 7 ? ? bmse000257 1 8 ? ? bmse000257 1 9 ? ? bmse000257 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 7.714 ? s bmse000257 1 2 1 7.437 ? s bmse000257 1 3 1 4.789 ? dd bmse000257 1 4 1 4.378 ? dd bmse000257 1 5 1 4.054 ? dd bmse000257 1 6 1 4.02 ? s bmse000257 1 7 1 4.018 ? s bmse000257 1 8 1 2.464 ? s bmse000257 1 9 1 2.311 ? s bmse000257 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 ? ? 7.714 ? ? ? 1 1 1 H51 ? bmse000257 1 2 1 ? ? 7.437 ? ? ? 1 1 1 H52 ? bmse000257 1 3 1 ? ? 4.789 ? ? ? 1 1 1 H43 ? bmse000257 1 3 1 ? ? 4.789 ? ? ? 1 1 1 H44 ? bmse000257 1 5 1 ? ? 4.054 ? ? ? 1 1 1 H41 ? bmse000257 1 5 1 ? ? 4.054 ? ? ? 1 1 1 H42 ? bmse000257 1 7 1 ? ? 4.018 ? ? ? 1 1 1 H39 ? bmse000257 1 8 1 ? ? 2.464 ? ? ? 1 1 1 H45 ? bmse000257 1 8 1 ? ? 2.464 ? ? ? 1 1 1 H46 ? bmse000257 1 8 1 ? ? 2.464 ? ? ? 1 1 1 H47 ? bmse000257 1 9 1 ? ? 2.311 ? ? ? 1 1 1 H48 ? bmse000257 1 9 1 ? ? 2.311 ? ? ? 1 1 1 H49 ? bmse000257 1 9 1 ? ? 2.311 ? ? ? 1 1 1 H50 ? bmse000257 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 bmse000257 _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" ? 25062.656641604 ? ? bmse000257 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 2 $software_2 ? ? bmse000257 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000257 2 2 ? ? bmse000257 2 3 ? ? bmse000257 2 4 ? ? bmse000257 2 5 ? ? bmse000257 2 6 ? ? bmse000257 2 7 ? ? bmse000257 2 8 ? ? bmse000257 2 9 ? ? bmse000257 2 10 ? ? bmse000257 2 11 ? ? bmse000257 2 12 ? ? bmse000257 2 13 ? ? bmse000257 2 14 ? ? bmse000257 2 15 ? ? bmse000257 2 16 ? ? bmse000257 2 17 ? ? bmse000257 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 1 163.252 ? s bmse000257 2 2 1 160.318 ? s bmse000257 2 3 1 153.43 ? s bmse000257 2 4 1 152.313 ? s bmse000257 2 5 1 142.16 ? s bmse000257 2 6 1 136.63 ? s bmse000257 2 7 1 136.189 ? s bmse000257 2 8 1 134.11 ? s bmse000257 2 9 1 132.821 ? s bmse000257 2 10 1 119.704 ? s bmse000257 2 11 1 75.221 ? s bmse000257 2 12 1 74.461 ? d bmse000257 2 13 1 72.009 ? s bmse000257 2 14 1 67.832 ? d bmse000257 2 15 1 50.146 ? s bmse000257 2 16 1 23.467 ? s bmse000257 2 17 1 21.342 ? s bmse000257 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 9 1 ? ? 132.821 ? ? ? 1 1 1 C31 ? bmse000257 2 10 1 ? ? 119.704 ? ? ? 1 1 1 C30 ? bmse000257 2 12 1 ? ? 74.461 ? ? ? 1 1 1 C16 ? bmse000257 2 14 1 ? ? 67.832 ? ? ? 1 1 1 C18 ? bmse000257 2 15 1 ? ? 50.146 ? ? ? 1 1 1 C19 ? bmse000257 2 16 1 ? ? 23.467 ? ? ? 1 1 1 C20 ? bmse000257 2 17 1 ? ? 21.342 ? ? ? 1 1 1 C21 ? bmse000257 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 bmse000257 _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" ? 18115.9420289855 ? ? bmse000257 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 ? ? bmse000257 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000257 3 2 ? ? bmse000257 3 3 ? ? bmse000257 3 4 ? ? bmse000257 3 5 ? ? bmse000257 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 1 132.828 ? s bmse000257 3 2 1 119.709 ? s bmse000257 3 3 1 75.225 ? s bmse000257 3 4 1 74.455 ? d bmse000257 3 5 1 72.013 ? s bmse000257 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 ? ? 132.828 ? ? ? 1 1 1 C31 ? bmse000257 3 2 1 ? ? 119.709 ? ? ? 1 1 1 C30 ? bmse000257 3 4 1 ? ? 74.455 ? ? ? 1 1 1 C16 ? bmse000257 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 bmse000257 _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" ? 18115.9420289855 ? ? bmse000257 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 ? ? bmse000257 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000257 4 2 ? ? bmse000257 4 3 ? ? bmse000257 4 4 ? ? bmse000257 4 5 ? ? bmse000257 4 6 ? ? bmse000257 4 7 ? ? bmse000257 4 8 ? ? bmse000257 4 9 ? ? bmse000257 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 1 132.825 ? positive ? s bmse000257 4 2 1 119.709 ? positive ? s bmse000257 4 3 1 75.227 ? positive ? s bmse000257 4 4 1 74.469 ? positive ? d bmse000257 4 5 1 72.013 ? positive ? s bmse000257 4 6 1 67.831 ? negative ? d bmse000257 4 7 1 50.16 ? negative ? s bmse000257 4 8 1 23.468 ? positive ? s bmse000257 4 9 1 21.345 ? positive ? s bmse000257 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 ? ? 132.825 ? ? ? 1 1 1 C31 ? bmse000257 4 2 1 ? ? 119.709 ? ? ? 1 1 1 C30 ? bmse000257 4 4 1 ? ? 74.469 ? ? ? 1 1 1 C16 ? bmse000257 4 6 1 ? ? 67.831 ? ? ? 1 1 1 C18 ? bmse000257 4 7 1 ? ? 50.16 ? ? ? 1 1 1 C19 ? bmse000257 4 8 1 ? ? 23.468 ? ? ? 1 1 1 C20 ? bmse000257 4 9 1 ? ? 21.345 ? ? ? 1 1 1 C21 ? bmse000257 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 bmse000257 _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 ? ? bmse000257 5 2 C 13 "Full C" ? 14134.2756183746 ? ? bmse000257 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 ? ? bmse000257 5 3 $software_3 ? ? bmse000257 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? "1 bond" bmse000257 5 2 ? ? bmse000257 5 3 ? ? bmse000257 5 4 ? ? bmse000257 5 5 ? ? bmse000257 5 6 ? ? bmse000257 5 7 ? ? bmse000257 5 8 ? ? bmse000257 5 9 ? ? bmse000257 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 7.714 ? ? bmse000257 5 1 2 119.609 ? ? bmse000257 5 2 1 7.438 ? ? bmse000257 5 2 2 132.723 ? ? bmse000257 5 3 1 4.792 ? ? bmse000257 5 3 2 50.026 ? ? bmse000257 5 4 1 4.378 ? ? bmse000257 5 4 2 71.837 ? ? bmse000257 5 5 1 4.053 ? ? bmse000257 5 5 2 67.685 ? ? bmse000257 5 6 1 4.022 ? ? bmse000257 5 6 2 75.089 ? ? bmse000257 5 7 1 4.017 ? ? bmse000257 5 7 2 74.288 ? ? bmse000257 5 8 1 2.47 ? ? bmse000257 5 8 2 23.379 ? ? bmse000257 5 9 1 2.318 ? ? bmse000257 5 9 2 21.202 ? ? bmse000257 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 ? ? 7.714 ? ? ? 1 1 1 H51 ? bmse000257 5 1 2 ? ? 119.609 ? ? ? 1 1 1 C30 ? bmse000257 5 2 1 ? ? 7.438 ? ? ? 1 1 1 H52 ? bmse000257 5 2 2 ? ? 132.723 ? ? ? 1 1 1 C31 ? bmse000257 5 3 1 ? ? 4.792 ? ? ? 1 1 1 H43 ? bmse000257 5 3 1 ? ? 4.792 ? ? ? 1 1 1 H44 ? bmse000257 5 3 2 ? ? 50.026 ? ? ? 1 1 1 C19 ? bmse000257 5 5 1 ? ? 4.053 ? ? ? 1 1 1 H41 ? bmse000257 5 5 1 ? ? 4.053 ? ? ? 1 1 1 H42 ? bmse000257 5 5 2 ? ? 67.685 ? ? ? 1 1 1 C18 ? bmse000257 5 7 1 ? ? 4.017 ? ? ? 1 1 1 H39 ? bmse000257 5 7 2 ? ? 74.288 ? ? ? 1 1 1 C16 ? bmse000257 5 8 1 ? ? 2.47 ? ? ? 1 1 1 H45 ? bmse000257 5 8 1 ? ? 2.47 ? ? ? 1 1 1 H46 ? bmse000257 5 8 1 ? ? 2.47 ? ? ? 1 1 1 H47 ? bmse000257 5 8 2 ? ? 23.379 ? ? ? 1 1 1 C20 ? bmse000257 5 9 1 ? ? 2.318 ? ? ? 1 1 1 H48 ? bmse000257 5 9 1 ? ? 2.318 ? ? ? 1 1 1 H49 ? bmse000257 5 9 1 ? ? 2.318 ? ? ? 1 1 1 H50 ? bmse000257 5 9 2 ? ? 21.202 ? ? ? 1 1 1 C21 ? bmse000257 5 stop_ save_