data_bmse000260 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000260 _Entry.Title Nicotinamide_D_ribonucleotide _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/BMSE000260 _Entry.BMRB_internal_directory_name Nicotinamide_D_ribonucleotide loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000260 2 Ian Lewis ? bmse000260 3 Mark Anderson E. bmse000260 4 John Markley L. bmse000260 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 bmse000260 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-04-13 2006-04-13 original BMRB 'Original spectra from MMC' bmse000260 2 . . 2007-07-13 2006-04-13 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000260 3 . . 2007-09-11 2006-04-13 update BMRB 'STAR format corrections' bmse000260 4 . . 2008-03-17 2006-04-13 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000260 5 . . 2008-03-27 2006-04-13 update BMRB 'Removed bad HH_tocsy data' bmse000260 6 . . 2008-10-21 2006-04-13 update BMRB 'Added assembly and entity information' bmse000260 7 . . 2008-11-03 2006-04-13 update BMRB 'Altered tag names due to dictionary update' bmse000260 8 . . 2009-07-20 2006-04-13 update BMRB 'Updated the InChI string to match PubChem' bmse000260 9 . . 2010-10-08 2006-04-13 update BMRB 'Removed empty loops for database compliance' bmse000260 10 . . 2010-11-09 2006-04-13 update BMRB 'Reset sweep widths to those found in parameter files' bmse000260 11 . . 2010-11-30 2006-04-13 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000260 12 . . 2011-01-31 2006-04-13 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000260 13 . . 2011-04-04 2006-04-13 update BMRB 'Added Provenance tag to chem_comp' bmse000260 14 . . 2011-04-07 2006-04-13 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000260 15 . . 2011-04-11 2006-04-13 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000260 16 . . 2011-09-09 2006-04-13 update BMRB 'Brought up to date with latest Dictionary' bmse000260 17 . . 2011-09-21 2006-04-13 update BMRB 'Added base dir to data file path' bmse000260 18 . . 2011-12-14 2006-04-13 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000260 19 . . 2012-09-13 2006-04-13 update BMRB 'Added PubChem SID 85165066 to database loop' bmse000260 20 . . 2012-10-17 2006-04-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000260 21 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000260 22 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000260 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000260 _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. bmse000260 1 2 T. Barrett T. ? bmse000260 1 3 D. Benson D. A. bmse000260 1 4 S. Bryant S. H. bmse000260 1 5 K. Canese K. ? bmse000260 1 6 V. Chetvenin V. ? bmse000260 1 7 D. Church D. M. bmse000260 1 8 M. DiCuccio M. ? bmse000260 1 9 R. Edgar R. ? bmse000260 1 10 S. Federhen S. ? bmse000260 1 11 L. Geer L. Y. bmse000260 1 12 W. Helmberg W. ? bmse000260 1 13 Y. Kapustin Y. ? bmse000260 1 14 D. Kenton D. L. bmse000260 1 15 O. Khovayko O. ? bmse000260 1 16 D. Lipman D. J. bmse000260 1 17 T. Madden T. L. bmse000260 1 18 D. Maglott D. R. bmse000260 1 19 J. Ostell J. ? bmse000260 1 20 K. Pruitt K. D. bmse000260 1 21 G. Schuler G. D. bmse000260 1 22 L. Schriml L. M. bmse000260 1 23 E. Sequeira E. ? bmse000260 1 24 S. Sherry S. T. bmse000260 1 25 K. Sirotkin K. ? bmse000260 1 26 A. Souvorov A. ? bmse000260 1 27 G. Starchenko G. ? bmse000260 1 28 T. Suzek T. O. bmse000260 1 29 R. Tatusov R. ? bmse000260 1 30 T. Tatusova T. A. bmse000260 1 31 L. Bagner L. ? bmse000260 1 32 E. Yaschenko E. ? bmse000260 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000260 _Assembly.ID 1 _Assembly.Name 'Nicotinamide D-ribonucleotide' _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 Nicotinamide_D_ribonucleotide 1 $Nicotinamide_D_ribonucleotide yes native no no bmse000260 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Nicotinamide_D_ribonucleotide _Entity.Sf_category entity _Entity.Sf_framecode Nicotinamide_D_ribonucleotide _Entity.Entry_ID bmse000260 _Entity.ID 1 _Entity.Name 'Nicotinamide D-ribonucleotide' _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 bmse000260 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 bmse000260 _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 $Nicotinamide_D_ribonucleotide n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000260 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 bmse000260 _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 $Nicotinamide_D_ribonucleotide 'chemical synthesis' bmse000260 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 bmse000260 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Nicotinamide D-ribonucleotide' _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H15 N2 O8 P' _Chem_comp.Formula_weight 334.2191610000 _Chem_comp.Formula_mono_iso_wt_nat 334.056601979 _Chem_comp.Formula_mono_iso_wt_13C 345.093505194 _Chem_comp.Formula_mono_iso_wt_15N 336.050671765 _Chem_comp.Formula_mono_iso_wt_13C_15N 347.0875749809 _Chem_comp.Image_file_name bmse000260.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000260.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 3-(Aminocarbonyl)-1-(5-O-phosphonato-beta-D-ribofuranosyl)pyridinium synonym bmse000260 1 'NICOTINAMIDE MONONUCLEOTIDE' synonym bmse000260 1 'beta-Nicotinamide mononucleotide' synonym bmse000260 1 'beta-Nicotinamide ribonucleotide' synonym bmse000260 1 'Nicotinamide D-ribonucleotide' synonym bmse000260 1 'Nicotinamide mononucleotide' synonym bmse000260 1 'Pyridinium, 3-(aminocarbonyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)-, inner salt' synonym bmse000260 1 'Nicotinamide ribonucleotide' synonym bmse000260 1 'beta-Nicotinamide D-ribonucleotide' synonym bmse000260 1 NMN synonym bmse000260 1 'Nicotinamide nucleotide' synonym bmse000260 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/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1 ; INCHI na na bmse000260 1 InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1 INCHI ALATIS 3.003 bmse000260 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 ; 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(hydroxy-oxido-phosphoryl)oxymethyl]oxolan-2-yl]pyridine-5-carboxamide ; IUPAC bmse000260 1 ; 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(hydroxy-oxido-phosphoryl)oxymethyl]tetrahydrofuran-2-yl]pyridine-5-carboxamide ; IUPAC_TRADITIONAL bmse000260 1 ; 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(hydroxy-oxido-phosphoryl)oxymethyl]tetrahydrofuran-2-yl]pyridine-5-carboxamide ; IUPAC_OPENEYE bmse000260 1 ; 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(hydroxy-oxido-phosphoryl)oxymethyl]tetrahydrofuran-2-yl]pyridine-5-carboxamide ; IUPAC_CAS bmse000260 1 ; 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(hydroxy-oxido-phosphoryl)oxymethyl]oxolan-2-yl]pyridine-5-carboxamide ; IUPAC_SYSTEMATIC bmse000260 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)N bmse000260 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 P22 P 7.2682 -3.2767 1 bmse000260 1 O20 O 6.6804 -2.4676 2 bmse000260 1 O17 O 7.8560 -4.0857 3 bmse000260 1 O15 O 2.8380 -0.5031 4 bmse000260 1 O14 O 3.5103 -2.5722 5 bmse000260 1 O21 O 5.4071 -0.8121 6 bmse000260 1 O18 O 6.4592 -3.8645 7 bmse000260 1 O16 O 2.0000 2.2757 8 bmse000260 1 O19 O 8.0772 -2.6889 9 bmse000260 1 N12 N 2.8660 3.7757 10 bmse000260 1 N13 N 4.5981 0.7757 11 bmse000260 1 C5 C 5.6859 -2.5722 12 bmse000260 1 C11 C 4.5981 -0.2243 13 bmse000260 1 C7 C 5.0981 -1.7632 14 bmse000260 1 C9 C 3.7891 -0.8121 15 bmse000260 1 C8 C 4.0981 -1.7632 16 bmse000260 1 C10 C 2.8660 2.7757 17 bmse000260 1 C6 C 3.7321 2.2757 18 bmse000260 1 C4 C 3.7321 1.2757 19 bmse000260 1 C3 C 5.4641 1.2757 20 bmse000260 1 C2 C 4.5981 2.7757 21 bmse000260 1 C1 C 5.4641 2.2757 22 bmse000260 1 H37 H 8.4726 -4.0209 23 bmse000260 1 H36 H 2.3773 -0.9179 24 bmse000260 1 H35 H 3.7625 -3.1386 25 bmse000260 1 H33 H 2.3291 4.0857 26 bmse000260 1 H34 H 3.4030 4.0857 27 bmse000260 1 H27 H 5.1286 -2.8440 28 bmse000260 1 H28 H 5.8568 -3.1682 29 bmse000260 1 H32 H 5.1505 0.0572 30 bmse000260 1 H29 H 5.7104 -1.6662 31 bmse000260 1 H31 H 3.3507 -1.2505 32 bmse000260 1 H30 H 4.3796 -2.3156 33 bmse000260 1 H26 H 3.1951 0.9657 34 bmse000260 1 H25 H 6.0010 0.9657 35 bmse000260 1 H24 H 4.5981 3.3957 36 bmse000260 1 H23 H 6.0010 2.5857 37 bmse000260 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P22 P1 BMRB bmse000260 1 O20 O2 BMRB bmse000260 1 O17 O3 BMRB bmse000260 1 O15 O4 BMRB bmse000260 1 O14 O5 BMRB bmse000260 1 O21 O6 BMRB bmse000260 1 O18 O7 BMRB bmse000260 1 O16 O8 BMRB bmse000260 1 O19 O9 BMRB bmse000260 1 N12 N10 BMRB bmse000260 1 N13 N11 BMRB bmse000260 1 C5 C12 BMRB bmse000260 1 C11 C13 BMRB bmse000260 1 C7 C14 BMRB bmse000260 1 C9 C15 BMRB bmse000260 1 C8 C16 BMRB bmse000260 1 C10 C17 BMRB bmse000260 1 C6 C18 BMRB bmse000260 1 C4 C19 BMRB bmse000260 1 C3 C20 BMRB bmse000260 1 C2 C21 BMRB bmse000260 1 C1 C22 BMRB bmse000260 1 H37 H23 BMRB bmse000260 1 H36 H24 BMRB bmse000260 1 H35 H25 BMRB bmse000260 1 H33 H26 BMRB bmse000260 1 H34 H27 BMRB bmse000260 1 H27 H28 BMRB bmse000260 1 H28 H29 BMRB bmse000260 1 H32 H30 BMRB bmse000260 1 H29 H31 BMRB bmse000260 1 H31 H32 BMRB bmse000260 1 H30 H33 BMRB bmse000260 1 H26 H34 BMRB bmse000260 1 H25 H35 BMRB bmse000260 1 H24 H36 BMRB bmse000260 1 H23 H37 BMRB bmse000260 1 P22 P22 ALATIS bmse000260 1 O20 O20 ALATIS bmse000260 1 O17 O17 ALATIS bmse000260 1 O15 O15 ALATIS bmse000260 1 O14 O14 ALATIS bmse000260 1 O21 O21 ALATIS bmse000260 1 O18 O18 ALATIS bmse000260 1 O16 O16 ALATIS bmse000260 1 O19 O19 ALATIS bmse000260 1 N12 N12 ALATIS bmse000260 1 N13 N13 ALATIS bmse000260 1 C5 C5 ALATIS bmse000260 1 C11 C11 ALATIS bmse000260 1 C7 C7 ALATIS bmse000260 1 C9 C9 ALATIS bmse000260 1 C8 C8 ALATIS bmse000260 1 C10 C10 ALATIS bmse000260 1 C6 C6 ALATIS bmse000260 1 C4 C4 ALATIS bmse000260 1 C3 C3 ALATIS bmse000260 1 C2 C2 ALATIS bmse000260 1 C1 C1 ALATIS bmse000260 1 H37 H37 ALATIS bmse000260 1 H36 H36 ALATIS bmse000260 1 H35 H35 ALATIS bmse000260 1 H33 H33 ALATIS bmse000260 1 H34 H34 ALATIS bmse000260 1 H27 H27 ALATIS bmse000260 1 H28 H28 ALATIS bmse000260 1 H32 H32 ALATIS bmse000260 1 H29 H29 ALATIS bmse000260 1 H31 H31 ALATIS bmse000260 1 H30 H30 ALATIS bmse000260 1 H26 H26 ALATIS bmse000260 1 H25 H25 ALATIS bmse000260 1 H24 H24 ALATIS bmse000260 1 H23 H23 ALATIS bmse000260 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 P22 O20 bmse000260 1 2 covalent SING P22 O17 bmse000260 1 3 covalent DOUB P22 O18 bmse000260 1 4 covalent SING P22 O19 bmse000260 1 5 covalent SING O20 C5 bmse000260 1 6 covalent SING O17 H37 bmse000260 1 7 covalent SING C9 O15 bmse000260 1 8 covalent SING O15 H36 bmse000260 1 9 covalent SING C8 O14 bmse000260 1 10 covalent SING O14 H35 bmse000260 1 11 covalent SING O21 C11 bmse000260 1 12 covalent SING O21 C7 bmse000260 1 13 covalent DOUB O16 C10 bmse000260 1 14 covalent SING N12 C10 bmse000260 1 15 covalent SING N12 H33 bmse000260 1 16 covalent SING N12 H34 bmse000260 1 17 covalent SING C11 N13 bmse000260 1 18 covalent SING N13 C4 bmse000260 1 19 covalent DOUB N13 C3 bmse000260 1 20 covalent SING C7 C5 bmse000260 1 21 covalent SING C5 H27 bmse000260 1 22 covalent SING C5 H28 bmse000260 1 23 covalent SING C11 C9 bmse000260 1 24 covalent SING C11 H32 bmse000260 1 25 covalent SING C7 C8 bmse000260 1 26 covalent SING C7 H29 bmse000260 1 27 covalent SING C9 C8 bmse000260 1 28 covalent SING C9 H31 bmse000260 1 29 covalent SING C8 H30 bmse000260 1 30 covalent SING C10 C6 bmse000260 1 31 covalent DOUB C6 C4 bmse000260 1 32 covalent SING C6 C2 bmse000260 1 33 covalent SING C4 H26 bmse000260 1 34 covalent SING C3 C1 bmse000260 1 35 covalent SING C3 H25 bmse000260 1 36 covalent DOUB C2 C1 bmse000260 1 37 covalent SING C2 H24 bmse000260 1 38 covalent SING C1 H23 bmse000260 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 85165066 sid 'Nicotinamide D-ribonucleotide' 'matching entry' bmse000260 1 no PubChem 157468 sid 'Nicotinamide D-ribonucleotide' 'matching entry' bmse000260 1 no PubChem 3741 sid 'Nicotinamide D-ribonucleotide' 'matching entry' bmse000260 1 no PubChem 14180 cid 'Nicotinamide D-ribonucleotide' 'matching entry' bmse000260 1 no KEGG C00455 'compound ID' 'Nicotinamide D-ribonucleotide' 'matching entry' bmse000260 1 no ChemIDplus 001094617 ? 'Nicotinamide D-ribonucleotide' 'matching entry' bmse000260 1 no 'CAS Registry' 1094-61-7 'registry number' 'Nicotinamide D-ribonucleotide' 'matching entry' bmse000260 1 no EINECS 214-136-5 ? 'Nicotinamide D-ribonucleotide' 'matching entry' bmse000260 1 no PDB NMN 'Chemical Component' 'Nicotinamide D-ribonucleotide' 'matching entry' bmse000260 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 bmse000260 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000260 _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 'Nicotinamide D-ribonucleotide' 'natural abundance' 1 $Nicotinamide_D_ribonucleotide Solute Saturated mM Sigma 'beta Nicotinamide mononucleotide, reduced form' N3626 bmse000260 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000260 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000260 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000260 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000260 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 bmse000260 _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 bmse000260 1 temperature 298 K bmse000260 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000260 _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' bmse000260 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000260 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000260 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000260 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000260 2 Processing bmse000260 2 'Data analysis' bmse000260 2 'Peak picking' bmse000260 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000260 _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' bmse000260 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000260 3 'Peak picking' bmse000260 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 bmse000260 _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 bmse000260 _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 bmse000260 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000260 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000260 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000260 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000260 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000260 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' bmse000260 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000260 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000260 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000260 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000260 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000260 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000260 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000260 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000260 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000260 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000260 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000260 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000260 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000260 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000260 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000260 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000260 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 bmse000260 _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 bmse000260 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000260 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 bmse000260 _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 bmse000260 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 bmse000260 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000260 1 2 bmse000260 1 3 bmse000260 1 4 bmse000260 1 5 bmse000260 1 6 bmse000260 1 7 bmse000260 1 8 bmse000260 1 9 bmse000260 1 10 bmse000260 1 11 bmse000260 1 12 bmse000260 1 13 bmse000260 1 14 bmse000260 1 15 bmse000260 1 16 bmse000260 1 17 bmse000260 1 18 bmse000260 1 19 bmse000260 1 20 bmse000260 1 21 bmse000260 1 22 bmse000260 1 23 bmse000260 1 24 bmse000260 1 25 bmse000260 1 26 bmse000260 1 27 bmse000260 1 28 bmse000260 1 29 bmse000260 1 30 bmse000260 1 31 bmse000260 1 32 bmse000260 1 33 bmse000260 1 34 bmse000260 1 35 bmse000260 1 36 bmse000260 1 37 bmse000260 1 38 bmse000260 1 39 bmse000260 1 40 bmse000260 1 41 bmse000260 1 42 bmse000260 1 43 bmse000260 1 44 bmse000260 1 45 bmse000260 1 46 bmse000260 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1.27 Height bmse000260 1 2 0.71 Height bmse000260 1 3 0.76 Height bmse000260 1 4 0.59 Height bmse000260 1 5 0.66 Height bmse000260 1 6 0.50 Height bmse000260 1 7 0.66 Height bmse000260 1 8 0.90 Height bmse000260 1 9 0.77 Height bmse000260 1 10 10.32 Height bmse000260 1 11 4.13 Height bmse000260 1 12 4.42 Height bmse000260 1 13 1.08 Height bmse000260 1 14 1.10 Height bmse000260 1 15 0.75 Height bmse000260 1 16 0.69 Height bmse000260 1 17 2.33 Height bmse000260 1 18 4.44 Height bmse000260 1 19 3.55 Height bmse000260 1 20 4.44 Height bmse000260 1 21 2.56 Height bmse000260 1 22 0.69 Height bmse000260 1 23 7.35 Height bmse000260 1 24 7.97 Height bmse000260 1 25 0.74 Height bmse000260 1 26 1.13 Height bmse000260 1 27 0.75 Height bmse000260 1 28 1.06 Height bmse000260 1 29 0.99 Height bmse000260 1 30 0.66 Height bmse000260 1 31 0.55 Height bmse000260 1 32 4.05 Height bmse000260 1 33 5.98 Height bmse000260 1 34 4.76 Height bmse000260 1 35 5.92 Height bmse000260 1 36 6.12 Height bmse000260 1 37 4.92 Height bmse000260 1 38 4.82 Height bmse000260 1 39 0.70 Height bmse000260 1 40 6.04 Height bmse000260 1 41 0.71 Height bmse000260 1 42 1.91 Height bmse000260 1 43 4.93 Height bmse000260 1 44 8.78 Height bmse000260 1 45 9.03 Height bmse000260 1 46 12.50 Height bmse000260 1 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 9.5887 bmse000260 1 2 1 9.3442 bmse000260 1 3 1 9.3286 bmse000260 1 4 1 8.9995 bmse000260 1 5 1 8.9793 bmse000260 1 6 1 8.3224 bmse000260 1 7 1 8.3058 bmse000260 1 8 1 7.3388 bmse000260 1 9 1 7.2340 bmse000260 1 10 1 7.1548 bmse000260 1 11 1 6.2398 bmse000260 1 12 1 6.2194 bmse000260 1 13 1 6.1928 bmse000260 1 14 1 6.1781 bmse000260 1 15 1 5.2129 bmse000260 1 16 1 5.2010 bmse000260 1 17 1 5.0400 bmse000260 1 18 1 5.0316 bmse000260 1 19 1 5.0216 bmse000260 1 20 1 5.0112 bmse000260 1 21 1 5.0026 bmse000260 1 22 1 4.9522 bmse000260 1 23 1 4.8913 bmse000260 1 24 1 4.8726 bmse000260 1 25 1 4.6692 bmse000260 1 26 1 4.6559 bmse000260 1 27 1 4.6423 bmse000260 1 28 1 4.6063 bmse000260 1 29 1 4.4776 bmse000260 1 30 1 4.3934 bmse000260 1 31 1 4.3813 bmse000260 1 32 1 4.3465 bmse000260 1 33 1 4.3326 bmse000260 1 34 1 4.3143 bmse000260 1 35 1 4.2499 bmse000260 1 36 1 4.2457 bmse000260 1 37 1 4.2366 bmse000260 1 38 1 4.2322 bmse000260 1 39 1 4.1839 bmse000260 1 40 1 4.0904 bmse000260 1 41 1 4.0397 bmse000260 1 42 1 3.8884 bmse000260 1 43 1 3.8709 bmse000260 1 44 1 3.8617 bmse000260 1 45 1 3.8522 bmse000260 1 46 1 3.0594 bmse000260 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 bmse000260 _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 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 bmse000260 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 bmse000260 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000260 3 2 bmse000260 3 3 bmse000260 3 4 bmse000260 3 5 bmse000260 3 6 bmse000260 3 7 bmse000260 3 8 bmse000260 3 9 bmse000260 3 10 bmse000260 3 11 bmse000260 3 12 bmse000260 3 13 bmse000260 3 14 bmse000260 3 15 bmse000260 3 16 bmse000260 3 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 3.35 Height bmse000260 3 2 10.52 Height bmse000260 3 3 9.12 Height bmse000260 3 4 10.66 Height bmse000260 3 5 6.52 Height bmse000260 3 6 1.61 Height bmse000260 3 7 11.48 Height bmse000260 3 8 6.34 Height bmse000260 3 9 6.04 Height bmse000260 3 10 1.81 Height bmse000260 3 11 1.79 Height bmse000260 3 12 12.50 Height bmse000260 3 13 12.21 Height bmse000260 3 14 5.06 Height bmse000260 3 15 4.78 Height bmse000260 3 16 9.60 Height bmse000260 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 175.8236 bmse000260 3 2 1 141.0654 bmse000260 3 3 1 127.6138 bmse000260 3 4 1 108.1820 bmse000260 3 5 1 103.4044 bmse000260 3 6 1 103.1839 bmse000260 3 7 1 97.6396 bmse000260 3 8 1 85.9422 bmse000260 3 9 1 85.8555 bmse000260 3 10 1 80.4925 bmse000260 3 11 1 74.2063 bmse000260 3 12 1 73.4952 bmse000260 3 13 1 73.3372 bmse000260 3 14 1 66.7617 bmse000260 3 15 1 66.7167 bmse000260 3 16 1 24.6964 bmse000260 3 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 bmse000260 _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 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 bmse000260 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 bmse000260 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000260 4 2 bmse000260 4 3 bmse000260 4 4 bmse000260 4 5 bmse000260 4 6 bmse000260 4 7 bmse000260 4 8 bmse000260 4 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 8.10 Height bmse000260 4 2 6.40 Height bmse000260 4 3 9.29 Height bmse000260 4 4 10.51 Height bmse000260 4 5 5.98 Height bmse000260 4 6 5.26 Height bmse000260 4 7 10.22 Height bmse000260 4 8 11.22 Height bmse000260 4 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 1 141.0670 bmse000260 4 2 1 127.6186 bmse000260 4 3 1 108.1822 bmse000260 4 4 1 97.6418 bmse000260 4 5 1 85.9428 bmse000260 4 6 1 85.8560 bmse000260 4 7 1 73.4961 bmse000260 4 8 1 73.3392 bmse000260 4 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 bmse000260 _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 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 bmse000260 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 2 $software_2 bmse000260 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000260 5 2 bmse000260 5 3 bmse000260 5 4 bmse000260 5 5 bmse000260 5 6 bmse000260 5 7 bmse000260 5 8 bmse000260 5 9 bmse000260 5 10 bmse000260 5 11 bmse000260 5 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 5.97 Height bmse000260 5 2 5.19 Height bmse000260 5 3 6.82 Height bmse000260 5 4 7.10 Height bmse000260 5 5 4.40 Height bmse000260 5 6 4.26 Height bmse000260 5 7 7.39 Height bmse000260 5 8 8.50 Height bmse000260 5 9 -4.26 Height bmse000260 5 10 -4.48 Height bmse000260 5 11 -4.24 Height bmse000260 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 141.0670 positive bmse000260 5 2 1 127.6177 positive bmse000260 5 3 1 108.1831 positive bmse000260 5 4 1 97.6427 positive bmse000260 5 5 1 85.9439 positive bmse000260 5 6 1 85.8570 positive bmse000260 5 7 1 73.4966 positive bmse000260 5 8 1 73.3407 positive bmse000260 5 9 1 66.7644 negative bmse000260 5 10 1 66.7195 negative bmse000260 5 11 1 24.6966 negative bmse000260 5 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 bmse000260 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 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 bmse000260 6 2 C 13 'Full C' 17706.9499778663 bmse000260 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000260 6 3 $software_3 bmse000260 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000260 6 2 bmse000260 6 3 bmse000260 6 4 bmse000260 6 5 bmse000260 6 6 bmse000260 6 7 bmse000260 6 8 bmse000260 6 9 bmse000260 6 10 bmse000260 6 11 bmse000260 6 12 bmse000260 6 13 bmse000260 6 14 bmse000260 6 15 bmse000260 6 16 bmse000260 6 17 bmse000260 6 18 bmse000260 6 19 bmse000260 6 20 bmse000260 6 21 bmse000260 6 22 bmse000260 6 23 bmse000260 6 24 bmse000260 6 25 bmse000260 6 26 bmse000260 6 27 bmse000260 6 28 bmse000260 6 29 bmse000260 6 30 bmse000260 6 31 bmse000260 6 32 bmse000260 6 33 bmse000260 6 34 bmse000260 6 35 bmse000260 6 36 bmse000260 6 37 bmse000260 6 38 bmse000260 6 39 bmse000260 6 40 bmse000260 6 41 bmse000260 6 42 bmse000260 6 43 bmse000260 6 44 bmse000260 6 45 bmse000260 6 46 bmse000260 6 47 bmse000260 6 48 bmse000260 6 49 bmse000260 6 50 bmse000260 6 51 bmse000260 6 52 bmse000260 6 53 bmse000260 6 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 7.979775e+07 Height bmse000260 6 1 3.931451e+08 Volume bmse000260 6 2 3.900365e+07 Height bmse000260 6 2 3.475096e+08 Volume bmse000260 6 3 5.160626e+07 Height bmse000260 6 3 3.463424e+08 Volume bmse000260 6 4 4.618541e+07 Height bmse000260 6 4 3.170134e+08 Volume bmse000260 6 5 4.439247e+07 Height bmse000260 6 5 3.485128e+08 Volume bmse000260 6 6 6.748517e+07 Height bmse000260 6 6 5.290006e+08 Volume bmse000260 6 7 4.409400e+07 Height bmse000260 6 7 2.689860e+08 Volume bmse000260 6 8 4.913631e+07 Height bmse000260 6 8 2.552492e+08 Volume bmse000260 6 9 7.307474e+07 Height bmse000260 6 9 4.801864e+08 Volume bmse000260 6 10 6.928667e+08 Height bmse000260 6 10 4.122839e+09 Volume bmse000260 6 11 2.519967e+07 Height bmse000260 6 11 8.559408e+07 Volume bmse000260 6 12 3.502471e+08 Height bmse000260 6 12 2.648733e+09 Volume bmse000260 6 13 3.210307e+07 Height bmse000260 6 13 1.733997e+08 Volume bmse000260 6 14 3.895454e+08 Height bmse000260 6 14 3.612538e+09 Volume bmse000260 6 15 1.203918e+08 Height bmse000260 6 15 1.212213e+09 Volume bmse000260 6 16 1.260773e+08 Height bmse000260 6 16 1.311102e+09 Volume bmse000260 6 17 4.359888e+07 Height bmse000260 6 17 2.336707e+08 Volume bmse000260 6 18 4.064922e+07 Height bmse000260 6 18 3.498756e+08 Volume bmse000260 6 19 2.597498e+07 Height bmse000260 6 19 1.150665e+08 Volume bmse000260 6 20 9.620918e+07 Height bmse000260 6 20 6.902717e+08 Volume bmse000260 6 21 7.196666e+07 Height bmse000260 6 21 4.245518e+08 Volume bmse000260 6 22 9.341105e+07 Height bmse000260 6 22 8.770160e+08 Volume bmse000260 6 23 4.764248e+08 Height bmse000260 6 23 6.379592e+09 Volume bmse000260 6 24 4.780695e+08 Height bmse000260 6 24 6.749541e+09 Volume bmse000260 6 25 5.310921e+07 Height bmse000260 6 25 4.072186e+08 Volume bmse000260 6 26 6.080873e+07 Height bmse000260 6 26 5.145573e+08 Volume bmse000260 6 27 6.564159e+07 Height bmse000260 6 27 4.663246e+08 Volume bmse000260 6 28 4.404751e+07 Height bmse000260 6 28 5.331906e+08 Volume bmse000260 6 29 6.588740e+08 Height bmse000260 6 29 5.200110e+09 Volume bmse000260 6 30 6.564878e+07 Height bmse000260 6 30 3.463310e+08 Volume bmse000260 6 31 4.650662e+07 Height bmse000260 6 31 5.476978e+08 Volume bmse000260 6 32 7.191793e+08 Height bmse000260 6 32 5.157279e+09 Volume bmse000260 6 33 2.052818e+07 Height bmse000260 6 33 1.311709e+09 Volume bmse000260 6 34 1.140137e+08 Height bmse000260 6 34 1.152596e+09 Volume bmse000260 6 35 1.804887e+08 Height bmse000260 6 35 1.366155e+09 Volume bmse000260 6 36 5.350404e+07 Height bmse000260 6 36 7.219626e+08 Volume bmse000260 6 37 1.390985e+08 Height bmse000260 6 37 1.506385e+09 Volume bmse000260 6 38 7.284924e+07 Height bmse000260 6 38 8.398476e+08 Volume bmse000260 6 39 4.521305e+07 Height bmse000260 6 39 2.812990e+08 Volume bmse000260 6 40 5.906371e+08 Height bmse000260 6 40 7.275643e+09 Volume bmse000260 6 41 7.847647e+08 Height bmse000260 6 41 8.462275e+09 Volume bmse000260 6 42 6.117700e+07 Height bmse000260 6 42 7.446380e+08 Volume bmse000260 6 43 3.680824e+07 Height bmse000260 6 43 4.138084e+08 Volume bmse000260 6 44 5.795202e+07 Height bmse000260 6 44 5.217030e+08 Volume bmse000260 6 45 2.480840e+07 Height bmse000260 6 45 1.776585e+08 Volume bmse000260 6 46 7.802538e+08 Height bmse000260 6 46 8.405317e+09 Volume bmse000260 6 47 2.823402e+07 Height bmse000260 6 47 1.266382e+08 Volume bmse000260 6 48 5.225053e+07 Height bmse000260 6 48 4.683048e+08 Volume bmse000260 6 49 3.927434e+07 Height bmse000260 6 49 5.995039e+08 Volume bmse000260 6 50 3.070837e+07 Height bmse000260 6 50 1.416667e+08 Volume bmse000260 6 51 8.918346e+08 Height bmse000260 6 51 1.130290e+10 Volume bmse000260 6 52 4.410888e+08 Height bmse000260 6 52 3.574538e+09 Volume bmse000260 6 53 2.796757e+07 Height bmse000260 6 53 1.269793e+08 Volume bmse000260 6 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Line_width_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 142.474 2.592 bmse000260 6 1 2 9.594 2.716 bmse000260 6 2 1 145.944 2.431 bmse000260 6 2 2 9.346 4.050 bmse000260 6 3 1 145.981 2.388 bmse000260 6 3 2 9.333 3.193 bmse000260 6 4 1 149.102 2.471 bmse000260 6 4 2 9.006 3.257 bmse000260 6 5 1 149.097 2.390 bmse000260 6 5 2 8.987 4.360 bmse000260 6 6 1 131.235 2.460 bmse000260 6 6 2 8.310 3.272 bmse000260 6 7 1 141.861 2.440 bmse000260 6 7 2 7.344 3.222 bmse000260 6 8 1 142.749 2.522 bmse000260 6 8 2 7.340 2.746 bmse000260 6 9 1 141.417 2.504 bmse000260 6 9 2 7.239 2.805 bmse000260 6 10 1 141.063 2.412 bmse000260 6 10 2 7.160 2.746 bmse000260 6 11 1 99.543 2.845 bmse000260 6 11 2 6.552 2.640 bmse000260 6 12 1 127.618 2.238 bmse000260 6 12 2 6.243 3.479 bmse000260 6 13 1 108.199 2.603 bmse000260 6 13 2 6.234 2.875 bmse000260 6 14 1 127.626 2.172 bmse000260 6 14 2 6.223 3.643 bmse000260 6 15 1 103.205 2.374 bmse000260 6 15 2 6.195 3.897 bmse000260 6 16 1 103.198 2.244 bmse000260 6 16 2 6.187 5.074 bmse000260 6 17 1 129.711 2.551 bmse000260 6 17 2 6.168 3.171 bmse000260 6 18 1 129.686 2.444 bmse000260 6 18 2 6.147 4.250 bmse000260 6 19 1 94.608 2.543 bmse000260 6 19 2 5.778 3.240 bmse000260 6 20 1 76.288 2.783 bmse000260 6 20 2 5.324 2.965 bmse000260 6 21 1 77.169 2.581 bmse000260 6 21 2 5.254 2.989 bmse000260 6 22 1 94.951 2.323 bmse000260 6 22 2 5.211 5.026 bmse000260 6 23 1 108.190 2.171 bmse000260 6 23 2 5.033 5.408 bmse000260 6 24 1 108.189 2.171 bmse000260 6 24 2 5.019 5.481 bmse000260 6 25 1 98.909 2.566 bmse000260 6 25 2 5.005 3.402 bmse000260 6 26 1 98.715 2.654 bmse000260 6 26 2 4.979 3.320 bmse000260 6 27 1 98.674 2.419 bmse000260 6 27 2 4.957 3.151 bmse000260 6 28 1 106.150 2.579 bmse000260 6 28 2 4.901 4.281 bmse000260 6 29 1 97.655 2.385 bmse000260 6 29 2 4.895 3.131 bmse000260 6 30 1 73.316 2.617 bmse000260 6 30 2 4.887 2.822 bmse000260 6 31 1 106.131 2.540 bmse000260 6 31 2 4.883 4.323 bmse000260 6 32 1 97.653 2.411 bmse000260 6 32 2 4.878 2.878 bmse000260 6 33 1 97.659 2.697 bmse000260 6 33 2 4.839 7.339 bmse000260 6 34 1 80.493 2.259 bmse000260 6 34 2 4.660 3.700 bmse000260 6 35 1 91.007 2.293 bmse000260 6 35 2 4.611 3.692 bmse000260 6 36 1 74.026 2.428 bmse000260 6 36 2 4.501 4.220 bmse000260 6 37 1 74.184 2.317 bmse000260 6 37 2 4.477 4.344 bmse000260 6 38 1 74.246 2.633 bmse000260 6 38 2 4.399 4.512 bmse000260 6 39 1 97.671 2.311 bmse000260 6 39 2 4.337 3.631 bmse000260 6 40 1 73.330 2.401 bmse000260 6 40 2 4.336 3.797 bmse000260 6 41 1 73.486 2.181 bmse000260 6 41 2 4.250 5.086 bmse000260 6 42 1 84.593 2.345 bmse000260 6 42 2 4.228 7.036 bmse000260 6 43 1 65.865 2.577 bmse000260 6 43 2 4.216 3.951 bmse000260 6 44 1 65.853 2.385 bmse000260 6 44 2 4.189 4.113 bmse000260 6 45 1 73.510 2.693 bmse000260 6 45 2 4.181 3.928 bmse000260 6 46 1 85.888 2.481 bmse000260 6 46 2 4.095 4.077 bmse000260 6 47 1 66.626 3.307 bmse000260 6 47 2 4.096 2.584 bmse000260 6 48 1 65.850 2.568 bmse000260 6 48 2 4.042 4.369 bmse000260 6 49 1 65.838 2.928 bmse000260 6 49 2 4.014 5.791 bmse000260 6 50 1 85.947 2.846 bmse000260 6 50 2 3.861 3.104 bmse000260 6 51 1 66.748 2.233 bmse000260 6 51 2 3.862 5.123 bmse000260 6 52 1 24.704 2.459 bmse000260 6 52 2 3.066 3.771 bmse000260 6 53 1 108.191 2.939 bmse000260 6 53 2 3.067 2.760 bmse000260 6 stop_ save_