data_bmse000257 ####################### # Entry information # ####################### 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.DOI 10.13018/BMSE000257 _Entry.BMRB_internal_directory_name FMN loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _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 2006-04-13 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000257 3 2007-09-11 2006-04-13 update BMRB 'STAR format corrections' bmse000257 4 2007-10-03 2006-04-13 update Author 'Assignments provided by Gareth Westler' bmse000257 5 2008-03-17 2006-04-13 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000257 6 2008-04-24 2006-04-13 update BMRB 'set _Peak_char.Type values to enumerated values' bmse000257 7 2008-10-21 2006-04-13 update BMRB 'Added assembly and entity information' bmse000257 8 2008-11-03 2006-04-13 update BMRB 'Altered tag names due to dictionary update' bmse000257 9 2009-07-20 2006-04-13 update BMRB 'Updated the InChI string to match PubChem' bmse000257 10 2010-11-09 2006-04-13 update BMRB 'Reset sweep widths to those found in parameter files' bmse000257 11 2010-11-30 2006-04-13 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000257 12 2011-01-31 2006-04-13 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000257 13 2011-04-04 2006-04-13 update BMRB 'Added Provenance tag to chem_comp' bmse000257 14 2011-04-07 2006-04-13 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000257 15 2011-04-11 2006-04-13 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000257 16 2011-09-09 2006-04-13 update BMRB 'Brought up to date with latest Dictionary' bmse000257 17 2011-09-21 2006-04-13 update BMRB 'Added base dir to data file path' bmse000257 18 2011-12-14 2006-04-13 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000257 19 2012-09-13 2006-04-13 update BMRB 'Added PubChem SID 85165064 to database loop' bmse000257 20 2012-10-17 2006-04-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000257 21 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000257 22 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000257 stop_ save_ ############### # Citations # ############### 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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. 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_ ############################################# # Molecular system (assembly) description # ############################################# 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.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 FMN 1 $FMN yes native no no bmse000257 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_FMN _Entity.Sf_category entity _Entity.Sf_framecode FMN _Entity.Entry_ID bmse000257 _Entity.ID 1 _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_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 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.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $FMN n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000257 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 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.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $FMN 'chemical synthesis' bmse000257 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000257 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name FMN _Chem_comp.Type non-polymer _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)/t11-,12+,14-/m0/s1 _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 bmse000257.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000257.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 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_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/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) ; INCHI na na bmse000257 1 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)/t11-,12+,14-/m0/s1 INCHI ALATIS 3.003 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.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID P31 P 3.3100 3.6123 1 bmse000257 1 O30 O 3.3100 2.6123 2 bmse000257 1 O27 O 3.3100 4.6123 3 bmse000257 1 O28 O 2.3100 3.6123 4 bmse000257 1 O24 O 5.9081 1.1123 5 bmse000257 1 O23 O 3.3100 0.6123 6 bmse000257 1 O22 O 4.1760 -0.8877 7 bmse000257 1 O29 O 4.3100 3.6123 8 bmse000257 1 O26 O 9.4382 -1.8636 9 bmse000257 1 O25 O 7.6565 -4.9223 10 bmse000257 1 N21 N 5.9081 -1.8877 11 bmse000257 1 N20 N 8.5741 -3.4085 12 bmse000257 1 N19 N 7.6680 -1.8530 13 bmse000257 1 N18 N 5.9081 -3.8877 14 bmse000257 1 C14 C 5.0421 0.6123 15 bmse000257 1 C12 C 4.1760 1.1123 16 bmse000257 1 C11 C 5.0421 -0.3877 17 bmse000257 1 C6 C 4.1760 2.1123 18 bmse000257 1 C5 C 5.9081 -0.8877 19 bmse000257 1 C2 C 2.3780 -1.8636 20 bmse000257 1 C1 C 2.3780 -3.9119 21 bmse000257 1 C17 C 8.5741 -2.3669 22 bmse000257 1 C15 C 6.7741 -2.3877 23 bmse000257 1 C16 C 7.6680 -3.9224 24 bmse000257 1 C13 C 6.7741 -3.3877 25 bmse000257 1 C10 C 5.0421 -2.3877 26 bmse000257 1 C9 C 5.0421 -3.3877 27 bmse000257 1 C8 C 3.2420 -2.3669 28 bmse000257 1 C7 C 3.2420 -3.4085 29 bmse000257 1 C4 C 4.1481 -1.8530 30 bmse000257 1 C3 C 4.1481 -3.9224 31 bmse000257 1 H52 H 2.0000 3.0754 32 bmse000257 1 H51 H 2.7731 4.9223 33 bmse000257 1 H50 H 5.9081 1.7323 34 bmse000257 1 H49 H 2.7731 0.9223 35 bmse000257 1 H48 H 3.6391 -0.5777 36 bmse000257 1 H47 H 9.1098 -3.7206 37 bmse000257 1 H46 H 5.0421 1.2323 38 bmse000257 1 H45 H 4.1760 0.4923 39 bmse000257 1 H44 H 5.0421 -1.0077 40 bmse000257 1 H42 H 4.7866 2.0046 41 bmse000257 1 H43 H 4.3881 2.6949 42 bmse000257 1 H40 H 6.5187 -0.9954 43 bmse000257 1 H41 H 6.1201 -0.3051 44 bmse000257 1 H36 H 2.6900 -1.3278 45 bmse000257 1 H37 H 1.8422 -1.5515 46 bmse000257 1 H35 H 2.0659 -2.3993 47 bmse000257 1 H33 H 2.0659 -3.3761 48 bmse000257 1 H32 H 1.8422 -4.2239 49 bmse000257 1 H34 H 2.6900 -4.4476 50 bmse000257 1 H39 H 4.1553 -1.2331 51 bmse000257 1 H38 H 4.1553 -4.5423 52 bmse000257 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P31 P1 BMRB bmse000257 1 O30 O2 BMRB bmse000257 1 O27 O3 BMRB bmse000257 1 O28 O4 BMRB bmse000257 1 O24 O5 BMRB bmse000257 1 O23 O6 BMRB bmse000257 1 O22 O7 BMRB bmse000257 1 O29 O8 BMRB bmse000257 1 O26 O9 BMRB bmse000257 1 O25 O10 BMRB bmse000257 1 N21 N11 BMRB bmse000257 1 N20 N12 BMRB bmse000257 1 N19 N13 BMRB bmse000257 1 N18 N14 BMRB bmse000257 1 C14 C15 BMRB bmse000257 1 C12 C16 BMRB bmse000257 1 C11 C17 BMRB bmse000257 1 C6 C18 BMRB bmse000257 1 C5 C19 BMRB bmse000257 1 C2 C20 BMRB bmse000257 1 C1 C21 BMRB bmse000257 1 C17 C22 BMRB bmse000257 1 C15 C23 BMRB bmse000257 1 C16 C24 BMRB bmse000257 1 C13 C25 BMRB bmse000257 1 C10 C26 BMRB bmse000257 1 C9 C27 BMRB bmse000257 1 C8 C28 BMRB bmse000257 1 C7 C29 BMRB bmse000257 1 C4 C30 BMRB bmse000257 1 C3 C31 BMRB bmse000257 1 H52 H32 BMRB bmse000257 1 H51 H33 BMRB bmse000257 1 H50 H34 BMRB bmse000257 1 H49 H35 BMRB bmse000257 1 H48 H36 BMRB bmse000257 1 H47 H37 BMRB bmse000257 1 H46 H38 BMRB bmse000257 1 H45 H39 BMRB bmse000257 1 H44 H40 BMRB bmse000257 1 H42 H41 BMRB bmse000257 1 H43 H42 BMRB bmse000257 1 H40 H43 BMRB bmse000257 1 H41 H44 BMRB bmse000257 1 H36 H45 BMRB bmse000257 1 H37 H46 BMRB bmse000257 1 H35 H47 BMRB bmse000257 1 H33 H48 BMRB bmse000257 1 H32 H49 BMRB bmse000257 1 H34 H50 BMRB bmse000257 1 H39 H51 BMRB bmse000257 1 H38 H52 BMRB bmse000257 1 P31 P31 ALATIS bmse000257 1 O30 O30 ALATIS bmse000257 1 O27 O27 ALATIS bmse000257 1 O28 O28 ALATIS bmse000257 1 O24 O24 ALATIS bmse000257 1 O23 O23 ALATIS bmse000257 1 O22 O22 ALATIS bmse000257 1 O29 O29 ALATIS bmse000257 1 O26 O26 ALATIS bmse000257 1 O25 O25 ALATIS bmse000257 1 N21 N21 ALATIS bmse000257 1 N20 N20 ALATIS bmse000257 1 N19 N19 ALATIS bmse000257 1 N18 N18 ALATIS bmse000257 1 C14 C14 ALATIS bmse000257 1 C12 C12 ALATIS bmse000257 1 C11 C11 ALATIS bmse000257 1 C6 C6 ALATIS bmse000257 1 C5 C5 ALATIS bmse000257 1 C2 C2 ALATIS bmse000257 1 C1 C1 ALATIS bmse000257 1 C17 C17 ALATIS bmse000257 1 C15 C15 ALATIS bmse000257 1 C16 C16 ALATIS bmse000257 1 C13 C13 ALATIS bmse000257 1 C10 C10 ALATIS bmse000257 1 C9 C9 ALATIS bmse000257 1 C8 C8 ALATIS bmse000257 1 C7 C7 ALATIS bmse000257 1 C4 C4 ALATIS bmse000257 1 C3 C3 ALATIS bmse000257 1 H52 H52 ALATIS bmse000257 1 H51 H51 ALATIS bmse000257 1 H50 H50 ALATIS bmse000257 1 H49 H49 ALATIS bmse000257 1 H48 H48 ALATIS bmse000257 1 H47 H47 ALATIS bmse000257 1 H46 H46 ALATIS bmse000257 1 H45 H45 ALATIS bmse000257 1 H44 H44 ALATIS bmse000257 1 H42 H42 ALATIS bmse000257 1 H43 H43 ALATIS bmse000257 1 H40 H40 ALATIS bmse000257 1 H41 H41 ALATIS bmse000257 1 H36 H36 ALATIS bmse000257 1 H37 H37 ALATIS bmse000257 1 H35 H35 ALATIS bmse000257 1 H33 H33 ALATIS bmse000257 1 H32 H32 ALATIS bmse000257 1 H34 H34 ALATIS bmse000257 1 H39 H39 ALATIS bmse000257 1 H38 H38 ALATIS 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING P31 O30 bmse000257 1 2 covalent SING P31 O27 bmse000257 1 3 covalent SING P31 O28 bmse000257 1 4 covalent DOUB P31 O29 bmse000257 1 5 covalent SING O30 C6 bmse000257 1 6 covalent SING O27 H51 bmse000257 1 7 covalent SING O28 H52 bmse000257 1 8 covalent SING O24 C14 bmse000257 1 9 covalent SING O24 H50 bmse000257 1 10 covalent SING O23 C12 bmse000257 1 11 covalent SING O23 H49 bmse000257 1 12 covalent SING O22 C11 bmse000257 1 13 covalent SING O22 H48 bmse000257 1 14 covalent DOUB O26 C17 bmse000257 1 15 covalent DOUB O25 C16 bmse000257 1 16 covalent SING N21 C5 bmse000257 1 17 covalent SING N21 C15 bmse000257 1 18 covalent SING N21 C10 bmse000257 1 19 covalent SING N20 C17 bmse000257 1 20 covalent SING N20 C16 bmse000257 1 21 covalent SING N20 H47 bmse000257 1 22 covalent SING N19 C17 bmse000257 1 23 covalent DOUB N19 C15 bmse000257 1 24 covalent DOUB N18 C13 bmse000257 1 25 covalent SING N18 C9 bmse000257 1 26 covalent SING C14 C12 bmse000257 1 27 covalent SING C14 C11 bmse000257 1 28 covalent SING C14 H46 bmse000257 1 29 covalent SING C12 C6 bmse000257 1 30 covalent SING C12 H45 bmse000257 1 31 covalent SING C11 C5 bmse000257 1 32 covalent SING C11 H44 bmse000257 1 33 covalent SING C6 H42 bmse000257 1 34 covalent SING C6 H43 bmse000257 1 35 covalent SING C5 H40 bmse000257 1 36 covalent SING C5 H41 bmse000257 1 37 covalent SING C2 C8 bmse000257 1 38 covalent SING C2 H36 bmse000257 1 39 covalent SING C2 H37 bmse000257 1 40 covalent SING C2 H35 bmse000257 1 41 covalent SING C1 C7 bmse000257 1 42 covalent SING C1 H33 bmse000257 1 43 covalent SING C1 H32 bmse000257 1 44 covalent SING C1 H34 bmse000257 1 45 covalent SING C15 C13 bmse000257 1 46 covalent SING C16 C13 bmse000257 1 47 covalent DOUB C10 C9 bmse000257 1 48 covalent SING C10 C4 bmse000257 1 49 covalent SING C9 C3 bmse000257 1 50 covalent SING C8 C7 bmse000257 1 51 covalent DOUB C8 C4 bmse000257 1 52 covalent DOUB C7 C3 bmse000257 1 53 covalent SING C4 H39 bmse000257 1 54 covalent SING C3 H38 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_name _Chem_comp_db_link.Entry_relation_type _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_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## 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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000257 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 pH bmse000257 1 temperature 298 K bmse000257 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000257 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' 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 loop_ _Vendor.Name _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 loop_ _Vendor.Name _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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000257 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000257 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 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.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000257 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000257 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000257 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000257 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000257 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000257 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000257 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000257 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000257 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000257 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000257 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000257 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000257 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000257 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000257 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000257 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000257 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000257 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000257 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 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 # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 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 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.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.Ambiguity_code _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 C12 C 13 74.461 1 C16 ? bmse000257 1 2 1 1 1 C6 C 13 67.832 1 C18 ? bmse000257 1 3 1 1 1 C5 C 13 50.146 1 C19 ? bmse000257 1 4 1 1 1 C2 C 13 23.467 1 C20 'Theoretical calculations used for assignment' bmse000257 1 5 1 1 1 C1 C 13 21.342 1 C21 'Theoretical calculations used for assignment' bmse000257 1 6 1 1 1 C4 C 13 119.704 1 C30 ? bmse000257 1 7 1 1 1 C3 C 13 132.821 1 C31 ? bmse000257 1 8 1 1 1 H45 H 1 4.018 1 H39 ? bmse000257 1 9 1 1 1 H42 H 1 4.054 1 H41 ? bmse000257 1 10 1 1 1 H43 H 1 4.054 1 H42 ? bmse000257 1 11 1 1 1 H40 H 1 4.789 1 H43 ? bmse000257 1 12 1 1 1 H41 H 1 4.789 1 H44 ? bmse000257 1 13 1 1 1 H36 H 1 2.464 1 H45 ? bmse000257 1 14 1 1 1 H37 H 1 2.464 1 H46 ? bmse000257 1 15 1 1 1 H35 H 1 2.464 1 H47 ? bmse000257 1 16 1 1 1 H33 H 1 2.311 1 H48 ? bmse000257 1 17 1 1 1 H32 H 1 2.311 1 H49 ? bmse000257 1 18 1 1 1 H34 H 1 2.311 1 H50 ? bmse000257 1 19 1 1 1 H39 H 1 7.714 1 H51 ? bmse000257 1 20 1 1 1 H38 H 1 7.437 1 H52 ? bmse000257 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 bmse000257 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000257 1 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.714 1 1 1 H39 bmse000257 1 2 1 7.437 1 1 1 H38 bmse000257 1 3 1 4.789 1 1 1 H40 bmse000257 1 3 1 4.789 1 1 1 H41 bmse000257 1 5 1 4.054 1 1 1 H42 bmse000257 1 5 1 4.054 1 1 1 H43 bmse000257 1 7 1 4.018 1 1 1 H45 bmse000257 1 8 1 2.464 1 1 1 H36 bmse000257 1 8 1 2.464 1 1 1 H37 bmse000257 1 8 1 2.464 1 1 1 H35 bmse000257 1 9 1 2.311 1 1 1 H33 bmse000257 1 9 1 2.311 1 1 1 H32 bmse000257 1 9 1 2.311 1 1 1 H34 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 25062.656641604 bmse000257 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000257 2 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 9 1 132.821 1 1 1 C3 bmse000257 2 10 1 119.704 1 1 1 C4 bmse000257 2 12 1 74.461 1 1 1 C12 bmse000257 2 14 1 67.832 1 1 1 C6 bmse000257 2 15 1 50.146 1 1 1 C5 bmse000257 2 16 1 23.467 1 1 1 C2 bmse000257 2 17 1 21.342 1 1 1 C1 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 18115.9420289855 bmse000257 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000257 3 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 132.828 1 1 1 C3 bmse000257 3 2 1 119.709 1 1 1 C4 bmse000257 3 4 1 74.455 1 1 1 C12 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 18115.9420289855 bmse000257 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000257 4 stop_ loop_ _Peak.ID _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.Phase_val _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.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 132.825 1 1 1 C3 bmse000257 4 2 1 119.709 1 1 1 C4 bmse000257 4 4 1 74.469 1 1 1 C12 bmse000257 4 6 1 67.831 1 1 1 C6 bmse000257 4 7 1 50.16 1 1 1 C5 bmse000257 4 8 1 23.468 1 1 1 C2 bmse000257 4 9 1 21.345 1 1 1 C1 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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 4807.69230769231 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.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000257 5 3 $software_3 bmse000257 5 stop_ loop_ _Peak.ID _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.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.Val _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.714 1 1 1 H39 bmse000257 5 1 2 119.609 1 1 1 C4 bmse000257 5 2 1 7.438 1 1 1 H38 bmse000257 5 2 2 132.723 1 1 1 C3 bmse000257 5 3 1 4.792 1 1 1 H40 bmse000257 5 3 1 4.792 1 1 1 H41 bmse000257 5 3 2 50.026 1 1 1 C5 bmse000257 5 5 1 4.053 1 1 1 H42 bmse000257 5 5 1 4.053 1 1 1 H43 bmse000257 5 5 2 67.685 1 1 1 C6 bmse000257 5 7 1 4.017 1 1 1 H45 bmse000257 5 7 2 74.288 1 1 1 C12 bmse000257 5 8 1 2.47 1 1 1 H36 bmse000257 5 8 1 2.47 1 1 1 H37 bmse000257 5 8 1 2.47 1 1 1 H35 bmse000257 5 8 2 23.379 1 1 1 C2 bmse000257 5 9 1 2.318 1 1 1 H33 bmse000257 5 9 1 2.318 1 1 1 H32 bmse000257 5 9 1 2.318 1 1 1 H34 bmse000257 5 9 2 21.202 1 1 1 C1 bmse000257 5 stop_ save_