data_bmse000280 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000280 _Entry.Title UMP _Entry.Version_type update _Entry.Submission_date 2006-04-13 _Entry.Accession_date 2006-04-13 _Entry.Last_release_date 2012-11-19 _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/BMSE000280 _Entry.BMRB_internal_directory_name UMP loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000280 2 Ian Lewis ? bmse000280 3 Mark Anderson E. bmse000280 4 John Markley L. bmse000280 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 bmse000280 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000280 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 11 bmse000280 '1H chemical shifts' 8 bmse000280 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' bmse000280 2 2007-07-13 2006-04-13 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000280 3 2007-09-11 2006-04-13 update BMRB 'STAR format corrections' bmse000280 4 2008-03-17 2006-04-13 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000280 5 2008-03-27 2006-04-13 update BMRB 'Removed bad HH_tocsy data' bmse000280 6 2008-10-21 2006-04-13 update BMRB 'Added assembly and entity information' bmse000280 7 2008-11-03 2006-04-13 update BMRB 'Altered tag names due to dictionary update' bmse000280 8 2009-07-20 2006-04-13 update BMRB 'Updated the InChI string to match PubChem' bmse000280 9 2010-10-08 2006-04-13 update BMRB 'Removed empty loops for database compliance' bmse000280 10 2010-11-09 2006-04-13 update BMRB 'Reset sweep widths to those found in parameter files' bmse000280 11 2010-11-30 2006-04-13 update BMRB 'Added 3 PDB IDs to Chem_comp_db_link' bmse000280 12 2011-01-31 2006-04-13 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000280 13 2011-04-04 2006-04-13 update BMRB 'Added Provenance tag to chem_comp' bmse000280 14 2011-04-07 2006-04-13 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000280 15 2011-04-11 2006-04-13 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000280 16 2011-09-09 2006-04-13 update BMRB 'Brought up to date with latest Dictionary' bmse000280 17 2011-09-21 2006-04-13 update BMRB 'Added base dir to data file path' bmse000280 18 2011-12-14 2006-04-13 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000280 19 2012-09-13 2006-04-13 update BMRB 'Added PubChem SID 85165084 to database loop' bmse000280 20 2012-10-17 2006-04-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000280 21 2012-11-13 2006-04-13 update BMRB 'removed existing spectral peaks' bmse000280 22 2012-11-13 2006-04-13 update BMRB 'Updating assignments with fixed assignment file' bmse000280 23 2012-11-13 2006-04-13 update BMRB 'removed existing assignments, existing spectral peaks' bmse000280 24 2012-11-13 2006-04-13 update BMRB 'Updating assignments with fixed assignment file' bmse000280 25 2012-11-19 2006-04-13 update BMRB 'removed existing assignments, existing spectral peaks' bmse000280 26 2012-11-19 2006-04-13 update BMRB 'Updating assignments with fixed assignment file' bmse000280 27 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000280 28 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000280 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000280 _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. bmse000280 1 2 T. Barrett T. ? bmse000280 1 3 D. Benson D. A. bmse000280 1 4 S. Bryant S. H. bmse000280 1 5 K. Canese K. ? bmse000280 1 6 V. Chetvenin V. ? bmse000280 1 7 D. Church D. M. bmse000280 1 8 M. DiCuccio M. ? bmse000280 1 9 R. Edgar R. ? bmse000280 1 10 S. Federhen S. ? bmse000280 1 11 L. Geer L. Y. bmse000280 1 12 W. Helmberg W. ? bmse000280 1 13 Y. Kapustin Y. ? bmse000280 1 14 D. Kenton D. L. bmse000280 1 15 O. Khovayko O. ? bmse000280 1 16 D. Lipman D. J. bmse000280 1 17 T. Madden T. L. bmse000280 1 18 D. Maglott D. R. bmse000280 1 19 J. Ostell J. ? bmse000280 1 20 K. Pruitt K. D. bmse000280 1 21 G. Schuler G. D. bmse000280 1 22 L. Schriml L. M. bmse000280 1 23 E. Sequeira E. ? bmse000280 1 24 S. Sherry S. T. bmse000280 1 25 K. Sirotkin K. ? bmse000280 1 26 A. Souvorov A. ? bmse000280 1 27 G. Starchenko G. ? bmse000280 1 28 T. Suzek T. O. bmse000280 1 29 R. Tatusov R. ? bmse000280 1 30 T. Tatusova T. A. bmse000280 1 31 L. Bagner L. ? bmse000280 1 32 E. Yaschenko E. ? bmse000280 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000280 _Assembly.ID 1 _Assembly.Name UMP _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 UMP 1 $UMP yes native no no bmse000280 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_UMP _Entity.Sf_category entity _Entity.Sf_framecode UMP _Entity.Entry_ID bmse000280 _Entity.ID 1 _Entity.Name UMP _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 bmse000280 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 bmse000280 _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 $UMP n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000280 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 bmse000280 _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 $UMP 'chemical synthesis' bmse000280 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 bmse000280 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name UMP _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H13 N2 O9 P' _Chem_comp.Formula_weight 324.1812810000 _Chem_comp.Formula_mono_iso_wt_nat 324.035866537 _Chem_comp.Formula_mono_iso_wt_13C 333.066060077 _Chem_comp.Formula_mono_iso_wt_15N 326.029936323 _Chem_comp.Formula_mono_iso_wt_13C_15N 335.0601298632 _Chem_comp.Image_file_name bmse000280.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000280.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 "Uridine 5'-phosphoric acid" synonym bmse000280 1 'UMP (nucleic acid)' synonym bmse000280 1 5'-UMP synonym bmse000280 1 "Uridine 5'-monophosphate" synonym bmse000280 1 "5'-URIDYLIC ACID" synonym bmse000280 1 "5'Uridylic acid" synonym bmse000280 1 'Uridylic acid' synonym bmse000280 1 UMP synonym bmse000280 1 'Uridine monophosphate' synonym bmse000280 1 'Uridine phosphate' synonym bmse000280 1 "Uridine 5'-phosphate" synonym bmse000280 1 "Uridine 5'-(dihydrogen phosphate)" synonym bmse000280 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/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 ; INCHI na na bmse000280 1 InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 INCHI ALATIS 3.003 bmse000280 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,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxyphosphonic acid' IUPAC bmse000280 1 '[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid' IUPAC_TRADITIONAL bmse000280 1 '[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid' IUPAC_OPENEYE bmse000280 1 '[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxyphosphonic acid' IUPAC_CAS bmse000280 1 '[(2S,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxyphosphonic acid' IUPAC_SYSTEMATIC bmse000280 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O bmse000280 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 P21 P 6.8909 -3.1217 1 bmse000280 1 O19 O 6.3031 -2.3126 2 bmse000280 1 O16 O 7.6999 -2.5339 3 bmse000280 1 O17 O 7.4787 -3.9307 4 bmse000280 1 O14 O 2.4607 -0.3481 5 bmse000280 1 O13 O 3.1330 -2.4172 6 bmse000280 1 O20 O 5.0298 -0.6571 7 bmse000280 1 O18 O 6.0819 -3.7095 8 bmse000280 1 O15 O 2.4888 0.9307 9 bmse000280 1 O12 O 4.2208 3.9307 10 bmse000280 1 N11 N 4.2208 0.9307 11 bmse000280 1 N10 N 3.3548 2.4307 12 bmse000280 1 C3 C 5.3086 -2.4172 13 bmse000280 1 C8 C 4.2208 -0.0693 14 bmse000280 1 C4 C 4.7208 -1.6082 15 bmse000280 1 C7 C 3.4118 -0.6571 16 bmse000280 1 C6 C 3.7208 -1.6082 17 bmse000280 1 C9 C 3.3548 1.4307 18 bmse000280 1 C5 C 4.2208 2.9307 19 bmse000280 1 C2 C 5.0868 1.4307 20 bmse000280 1 C1 C 5.0868 2.4307 21 bmse000280 1 H34 H 8.0953 -3.8659 22 bmse000280 1 H33 H 7.6351 -1.9173 23 bmse000280 1 H32 H 2.0000 -0.7629 24 bmse000280 1 H31 H 3.3852 -2.9836 25 bmse000280 1 H30 H 2.8179 2.7407 26 bmse000280 1 H24 H 4.7514 -2.6890 27 bmse000280 1 H25 H 5.4795 -3.0132 28 bmse000280 1 H29 H 3.6684 0.2122 29 bmse000280 1 H26 H 5.3332 -1.5112 30 bmse000280 1 H28 H 2.9734 -1.0955 31 bmse000280 1 H27 H 3.1085 -1.5112 32 bmse000280 1 H23 H 5.6238 1.1207 33 bmse000280 1 H22 H 5.6238 2.7407 34 bmse000280 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID P21 P1 BMRB bmse000280 1 O19 O2 BMRB bmse000280 1 O16 O3 BMRB bmse000280 1 O17 O4 BMRB bmse000280 1 O14 O5 BMRB bmse000280 1 O13 O6 BMRB bmse000280 1 O20 O7 BMRB bmse000280 1 O18 O8 BMRB bmse000280 1 O15 O9 BMRB bmse000280 1 O12 O10 BMRB bmse000280 1 N11 N11 BMRB bmse000280 1 N10 N12 BMRB bmse000280 1 C3 C13 BMRB bmse000280 1 C8 C14 BMRB bmse000280 1 C4 C15 BMRB bmse000280 1 C7 C16 BMRB bmse000280 1 C6 C17 BMRB bmse000280 1 C9 C18 BMRB bmse000280 1 C5 C19 BMRB bmse000280 1 C2 C20 BMRB bmse000280 1 C1 C21 BMRB bmse000280 1 H34 H22 BMRB bmse000280 1 H33 H23 BMRB bmse000280 1 H32 H24 BMRB bmse000280 1 H31 H25 BMRB bmse000280 1 H30 H26 BMRB bmse000280 1 H24 H27 BMRB bmse000280 1 H25 H28 BMRB bmse000280 1 H29 H29 BMRB bmse000280 1 H26 H30 BMRB bmse000280 1 H28 H31 BMRB bmse000280 1 H27 H32 BMRB bmse000280 1 H23 H33 BMRB bmse000280 1 H22 H34 BMRB bmse000280 1 P21 P21 ALATIS bmse000280 1 O19 O19 ALATIS bmse000280 1 O16 O16 ALATIS bmse000280 1 O17 O17 ALATIS bmse000280 1 O14 O14 ALATIS bmse000280 1 O13 O13 ALATIS bmse000280 1 O20 O20 ALATIS bmse000280 1 O18 O18 ALATIS bmse000280 1 O15 O15 ALATIS bmse000280 1 O12 O12 ALATIS bmse000280 1 N11 N11 ALATIS bmse000280 1 N10 N10 ALATIS bmse000280 1 C3 C3 ALATIS bmse000280 1 C8 C8 ALATIS bmse000280 1 C4 C4 ALATIS bmse000280 1 C7 C7 ALATIS bmse000280 1 C6 C6 ALATIS bmse000280 1 C9 C9 ALATIS bmse000280 1 C5 C5 ALATIS bmse000280 1 C2 C2 ALATIS bmse000280 1 C1 C1 ALATIS bmse000280 1 H34 H34 ALATIS bmse000280 1 H33 H33 ALATIS bmse000280 1 H32 H32 ALATIS bmse000280 1 H31 H31 ALATIS bmse000280 1 H30 H30 ALATIS bmse000280 1 H24 H24 ALATIS bmse000280 1 H25 H25 ALATIS bmse000280 1 H29 H29 ALATIS bmse000280 1 H26 H26 ALATIS bmse000280 1 H28 H28 ALATIS bmse000280 1 H27 H27 ALATIS bmse000280 1 H23 H23 ALATIS bmse000280 1 H22 H22 ALATIS bmse000280 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 P21 O19 bmse000280 1 2 covalent SING P21 O16 bmse000280 1 3 covalent SING P21 O17 bmse000280 1 4 covalent DOUB P21 O18 bmse000280 1 5 covalent SING O19 C3 bmse000280 1 6 covalent SING O16 H33 bmse000280 1 7 covalent SING O17 H34 bmse000280 1 8 covalent SING C7 O14 bmse000280 1 9 covalent SING O14 H32 bmse000280 1 10 covalent SING C6 O13 bmse000280 1 11 covalent SING O13 H31 bmse000280 1 12 covalent SING O20 C8 bmse000280 1 13 covalent SING O20 C4 bmse000280 1 14 covalent DOUB O15 C9 bmse000280 1 15 covalent DOUB O12 C5 bmse000280 1 16 covalent SING C8 N11 bmse000280 1 17 covalent SING N11 C9 bmse000280 1 18 covalent SING N11 C2 bmse000280 1 19 covalent SING N10 C9 bmse000280 1 20 covalent SING N10 C5 bmse000280 1 21 covalent SING N10 H30 bmse000280 1 22 covalent SING C4 C3 bmse000280 1 23 covalent SING C3 H24 bmse000280 1 24 covalent SING C3 H25 bmse000280 1 25 covalent SING C8 C7 bmse000280 1 26 covalent SING C8 H29 bmse000280 1 27 covalent SING C4 C6 bmse000280 1 28 covalent SING C4 H26 bmse000280 1 29 covalent SING C7 C6 bmse000280 1 30 covalent SING C7 H28 bmse000280 1 31 covalent SING C6 H27 bmse000280 1 32 covalent SING C5 C1 bmse000280 1 33 covalent DOUB C2 C1 bmse000280 1 34 covalent SING C2 H23 bmse000280 1 35 covalent SING C1 H22 bmse000280 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 85165084 sid UMP 'matching entry' bmse000280 1 no PubChem 148891 sid UMP 'matching entry' bmse000280 1 no PubChem 3405 sid UMP 'matching entry' bmse000280 1 no PubChem 6030 cid UMP 'matching entry' bmse000280 1 no KEGG C00105 'compound ID' UMP 'matching entry' bmse000280 1 no ChemIDplus 000058979 ? UMP 'matching entry' bmse000280 1 no 'CAS Registry' 81795-92-8 'registry number' UMP 'matching entry' bmse000280 1 no 'CAS Registry' 58-97-9 'registry number' UMP 'matching entry' bmse000280 1 no 'CAS Registry' 53624-79-6 'registry number' UMP 'matching entry' bmse000280 1 no EINECS 200-408-0 ? UMP 'matching entry' bmse000280 1 no 'Beilstein Handbook Reference' 5-24-06-00173 ? UMP 'matching entry' bmse000280 1 no PDB U 'Chemical Component' UMP 'matching entry' bmse000280 1 no PDB U25 'Chemical Component' UMP 'matching entry' bmse000280 1 no PDB U5P 'Chemical Component' UMP 'matching entry' bmse000280 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 bmse000280 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000280 _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_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 UMP 'natural abundance' 1 $UMP Solute 100 mM UMP bmse000280 1 2 D2O ? 1 ? Solvent 100 % ? bmse000280 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? bmse000280 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? bmse000280 1 5 DSS ? 1 ? Reference 500 uM ? bmse000280 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 bmse000280 _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 bmse000280 1 temperature 298 K bmse000280 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000280 _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' bmse000280 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000280 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000280 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000280 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000280 2 Processing bmse000280 2 'Data analysis' bmse000280 2 'Peak picking' bmse000280 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000280 _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' bmse000280 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000280 3 'Peak picking' bmse000280 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 bmse000280 _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 bmse000280 _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 bmse000280 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000280 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000280 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000280 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000280 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000280 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 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000280 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000280 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000280 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000280 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000280 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000280 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000280 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000280 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000280 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000280 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000280 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000280 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000280 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000280 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000280 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000280 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000280 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 bmse000280 _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 bmse000280 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000280 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 bmse000280 _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 bmse000280 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000280 1 3 '1D 13C' 1 $sample_1 bmse000280 1 4 '1D DEPT90' 1 $sample_1 bmse000280 1 5 '1D DEPT135' 1 $sample_1 bmse000280 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000280 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 bmse000280 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C3 C 13 65.913 1 C13 bmse000280 1 2 1 1 1 C3 C 13 65.868 1 C13 bmse000280 1 3 1 1 1 C8 C 13 91.006 1 C14 bmse000280 1 4 1 1 1 C4 C 13 86.920 1 C15 bmse000280 1 5 1 1 1 C4 C 13 86.833 1 C15 bmse000280 1 6 1 1 1 C7 C 13 76.664 1 C16 bmse000280 1 7 1 1 1 C6 C 13 72.773 1 C17 bmse000280 1 8 1 1 1 C9 C 13 154.658 1 C18 bmse000280 1 9 1 1 1 C5 C 13 169.084 1 C19 bmse000280 1 10 1 1 1 C2 C 13 144.828 1 C20 bmse000280 1 11 1 1 1 C1 C 13 105.392 1 C21 bmse000280 1 12 1 1 1 H24 H 1 3.995 1 H27 bmse000280 1 13 1 1 1 H25 H 1 3.995 1 H28 bmse000280 1 14 1 1 1 H29 H 1 5.985 4 H29 bmse000280 1 15 1 1 1 H26 H 1 4.255 1 H30 bmse000280 1 16 1 1 1 H28 H 1 4.414 1 H31 bmse000280 1 17 1 1 1 H27 H 1 4.348 1 H32 bmse000280 1 18 1 1 1 H23 H 1 8.109 1 H33 bmse000280 1 19 1 1 1 H22 H 1 5.985 4 H34 bmse000280 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 bmse000280 _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 bmse000280 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 bmse000280 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000280 1 2 bmse000280 1 3 bmse000280 1 4 bmse000280 1 5 bmse000280 1 6 bmse000280 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000280 1 2 2 0.5 integration bmse000280 1 3 1 0.5 integration bmse000280 1 4 1 0.5 integration bmse000280 1 5 1 0.5 integration bmse000280 1 6 2 0.5 integration bmse000280 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.109 d bmse000280 1 2 1 5.985 m bmse000280 1 3 1 4.414 t bmse000280 1 4 1 4.348 t bmse000280 1 5 1 4.255 m bmse000280 1 6 1 3.995 m bmse000280 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.109 1 1 1 1 H23 bmse000280 1 2 1 5.985 1 1 1 1 H29 bmse000280 1 2 1 5.985 1 1 1 1 H22 bmse000280 1 3 1 4.414 1 1 1 1 H28 bmse000280 1 4 1 4.348 1 1 1 1 H27 bmse000280 1 5 1 4.255 1 1 1 1 H26 bmse000280 1 6 1 3.995 1 1 1 1 H24 bmse000280 1 6 1 3.995 1 1 1 1 H25 bmse000280 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000280 1 2 bmse000280 1 3 bmse000280 1 4 bmse000280 1 5 bmse000280 1 6 bmse000280 1 7 bmse000280 1 8 bmse000280 1 9 bmse000280 1 10 bmse000280 1 11 bmse000280 1 12 bmse000280 1 13 bmse000280 1 14 bmse000280 1 15 bmse000280 1 16 bmse000280 1 17 bmse000280 1 18 bmse000280 1 19 bmse000280 1 20 bmse000280 1 21 bmse000280 1 22 bmse000280 1 23 bmse000280 1 24 bmse000280 1 25 bmse000280 1 26 bmse000280 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 92217 Height bmse000280 1 2 96703 Height bmse000280 1 3 95570 Height bmse000280 1 4 153076 Height bmse000280 1 5 97159 Height bmse000280 1 6 41276 Height bmse000280 1 7 89938 Height bmse000280 1 8 57552 Height bmse000280 1 9 53742 Height bmse000280 1 10 78903 Height bmse000280 1 11 46358 Height bmse000280 1 12 59685 Height bmse000280 1 13 15204 Height bmse000280 1 14 22118 Height bmse000280 1 15 16973 Height bmse000280 1 16 39332 Height bmse000280 1 17 54607 Height bmse000280 1 18 36860 Height bmse000280 1 19 34926 Height bmse000280 1 20 41991 Height bmse000280 1 21 41421 Height bmse000280 1 22 35391 Height bmse000280 1 23 17483 Height bmse000280 1 24 16896 Height bmse000280 1 25 17187 Height bmse000280 1 26 13965 Height bmse000280 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 8.119 bmse000280 1 2 1 8.098 bmse000280 1 3 1 5.995 bmse000280 1 4 1 5.985 bmse000280 1 5 1 5.965 bmse000280 1 6 1 4.426 bmse000280 1 7 1 4.413 bmse000280 1 8 1 4.399 bmse000280 1 9 1 4.358 bmse000280 1 10 1 4.346 bmse000280 1 11 1 4.335 bmse000280 1 12 1 4.254 bmse000280 1 13 1 4.049 bmse000280 1 14 1 4.041 bmse000280 1 15 1 4.033 bmse000280 1 16 1 4.019 bmse000280 1 17 1 4.011 bmse000280 1 18 1 4.004 bmse000280 1 19 1 3.985 bmse000280 1 20 1 3.978 bmse000280 1 21 1 3.974 bmse000280 1 22 1 3.967 bmse000280 1 23 1 3.957 bmse000280 1 24 1 3.949 bmse000280 1 25 1 3.944 bmse000280 1 26 1 3.937 bmse000280 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 bmse000280 _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 bmse000280 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 bmse000280 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000280 2 2 bmse000280 2 3 bmse000280 2 4 bmse000280 2 5 bmse000280 2 6 bmse000280 2 7 bmse000280 2 8 bmse000280 2 9 bmse000280 2 10 bmse000280 2 11 bmse000280 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 169.084 bmse000280 2 2 1 154.658 bmse000280 2 3 1 144.828 bmse000280 2 4 1 105.392 bmse000280 2 5 1 91.006 bmse000280 2 6 1 86.920 bmse000280 2 7 1 86.833 bmse000280 2 8 1 76.664 bmse000280 2 9 1 72.773 bmse000280 2 10 1 65.913 bmse000280 2 11 1 65.868 bmse000280 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 169.084 1 1 1 1 C5 bmse000280 2 2 1 154.658 1 1 1 1 C9 bmse000280 2 3 1 144.828 1 1 1 1 C2 bmse000280 2 4 1 105.392 1 1 1 1 C1 bmse000280 2 5 1 91.006 1 1 1 1 C8 bmse000280 2 6 1 86.920 1 1 1 1 C4 bmse000280 2 7 1 86.833 1 1 1 1 C4 bmse000280 2 8 1 76.664 1 1 1 1 C7 bmse000280 2 9 1 72.773 1 1 1 1 C6 bmse000280 2 10 1 65.913 1 1 1 1 C3 bmse000280 2 11 1 65.868 1 1 1 1 C3 bmse000280 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000280 2 2 bmse000280 2 3 bmse000280 2 4 bmse000280 2 5 bmse000280 2 6 bmse000280 2 7 bmse000280 2 8 bmse000280 2 9 bmse000280 2 10 bmse000280 2 11 bmse000280 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1178939520 Height bmse000280 2 2 645857536 Height bmse000280 2 3 1993454336 Height bmse000280 2 4 2617648128 Height bmse000280 2 5 2545663488 Height bmse000280 2 6 1417061504 Height bmse000280 2 7 1350381824 Height bmse000280 2 8 3165508096 Height bmse000280 2 9 2979227392 Height bmse000280 2 10 1031212992 Height bmse000280 2 11 1157176960 Height bmse000280 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 169.094 bmse000280 2 2 1 154.662 bmse000280 2 3 1 144.835 bmse000280 2 4 1 105.411 bmse000280 2 5 1 91.018 bmse000280 2 6 1 86.942 bmse000280 2 7 1 86.845 bmse000280 2 8 1 76.686 bmse000280 2 9 1 72.795 bmse000280 2 10 1 65.933 bmse000280 2 11 1 65.890 bmse000280 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 bmse000280 _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 bmse000280 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 bmse000280 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000280 3 2 bmse000280 3 3 bmse000280 3 4 bmse000280 3 5 bmse000280 3 6 bmse000280 3 7 bmse000280 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 1 144.830 bmse000280 3 2 1 105.396 bmse000280 3 3 1 91.010 bmse000280 3 4 1 86.923 bmse000280 3 5 1 86.836 bmse000280 3 6 1 76.667 bmse000280 3 7 1 72.776 bmse000280 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 144.830 1 1 1 1 C2 bmse000280 3 2 1 105.396 1 1 1 1 C1 bmse000280 3 3 1 91.010 1 1 1 1 C8 bmse000280 3 4 1 86.923 1 1 1 1 C4 bmse000280 3 5 1 86.836 1 1 1 1 C4 bmse000280 3 6 1 76.667 1 1 1 1 C7 bmse000280 3 7 1 72.776 1 1 1 1 C6 bmse000280 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 bmse000280 _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 bmse000280 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 bmse000280 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000280 4 2 bmse000280 4 3 bmse000280 4 4 bmse000280 4 5 bmse000280 4 6 bmse000280 4 7 bmse000280 4 8 bmse000280 4 9 bmse000280 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 144.830 positive bmse000280 4 2 1 105.396 positive bmse000280 4 3 1 91.010 positive bmse000280 4 4 1 86.923 positive bmse000280 4 5 1 86.835 positive bmse000280 4 6 1 76.667 positive bmse000280 4 7 1 72.776 positive bmse000280 4 8 1 65.916 negative bmse000280 4 9 1 65.872 negative bmse000280 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 144.830 1 1 1 1 C2 bmse000280 4 2 1 105.396 1 1 1 1 C1 bmse000280 4 3 1 91.010 1 1 1 1 C8 bmse000280 4 4 1 86.923 1 1 1 1 C4 bmse000280 4 5 1 86.835 1 1 1 1 C4 bmse000280 4 6 1 76.667 1 1 1 1 C7 bmse000280 4 7 1 72.776 1 1 1 1 C6 bmse000280 4 8 1 65.916 1 1 1 1 C3 bmse000280 4 9 1 65.872 1 1 1 1 C3 bmse000280 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000280 _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 bmse000280 5 2 C 13 'Full C' 9960.1593625498 bmse000280 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 bmse000280 5 3 $software_3 bmse000280 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000280 5 2 bmse000280 5 3 bmse000280 5 4 bmse000280 5 5 bmse000280 5 6 bmse000280 5 7 bmse000280 5 8 bmse000280 5 9 bmse000280 5 10 bmse000280 5 11 bmse000280 5 12 bmse000280 5 13 bmse000280 5 14 bmse000280 5 15 bmse000280 5 16 bmse000280 5 17 bmse000280 5 18 bmse000280 5 19 bmse000280 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 8.118 1JCH bmse000280 5 1 2 144.818 1JCH bmse000280 5 2 1 5.969 1JCH bmse000280 5 2 2 105.338 1JCH bmse000280 5 3 1 5.984 1JCH bmse000280 5 3 2 90.940 1JCH bmse000280 5 4 1 4.250 1JCH bmse000280 5 4 2 86.811 1JCH bmse000280 5 5 1 4.405 1JCH bmse000280 5 5 2 76.602 1JCH bmse000280 5 6 1 4.347 1JCH bmse000280 5 6 2 72.715 1JCH bmse000280 5 7 1 4.046 1JCH bmse000280 5 7 2 65.905 1JCH bmse000280 5 8 1 4.011 1JCH bmse000280 5 8 2 65.846 1JCH bmse000280 5 9 1 3.968 1JCH bmse000280 5 9 2 65.846 1JCH bmse000280 5 10 1 5.969 LR bmse000280 5 10 2 144.818 LR bmse000280 5 11 1 8.119 LR bmse000280 5 11 2 105.377 LR bmse000280 5 12 1 4.411 LR bmse000280 5 12 2 90.976 LR bmse000280 5 13 1 3.977 LR bmse000280 5 13 2 86.795 LR bmse000280 5 14 1 4.340 LR bmse000280 5 14 2 86.994 LR bmse000280 5 15 1 5.984 LR bmse000280 5 15 2 76.709 LR bmse000280 5 16 1 4.342 LR bmse000280 5 16 2 76.642 LR bmse000280 5 17 1 4.410 LR bmse000280 5 17 2 72.727 LR bmse000280 5 18 1 4.251 LR bmse000280 5 18 2 72.926 LR bmse000280 5 19 1 4.252 LR bmse000280 5 19 2 66.025 LR bmse000280 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.118 1 1 1 1 H23 bmse000280 5 1 2 144.818 1 1 1 1 C2 bmse000280 5 2 1 5.969 1 1 1 1 H22 bmse000280 5 2 2 105.338 1 1 1 1 C1 bmse000280 5 3 1 5.984 1 1 1 1 H29 bmse000280 5 3 2 90.940 1 1 1 1 C8 bmse000280 5 4 1 4.250 1 1 1 1 H26 bmse000280 5 4 2 86.811 1 1 1 1 C4 bmse000280 5 5 1 4.405 1 1 1 1 H28 bmse000280 5 5 2 76.602 1 1 1 1 C7 bmse000280 5 6 1 4.347 1 1 1 1 H27 bmse000280 5 6 2 72.715 1 1 1 1 C6 bmse000280 5 7 1 4.046 1 1 1 1 H24 bmse000280 5 7 1 4.046 1 1 1 1 H25 bmse000280 5 7 2 65.905 1 1 1 1 C3 bmse000280 5 8 1 4.011 1 1 1 1 H24 bmse000280 5 8 1 4.011 1 1 1 1 H25 bmse000280 5 8 2 65.846 1 1 1 1 C3 bmse000280 5 9 1 3.968 1 1 1 1 H24 bmse000280 5 9 1 3.968 1 1 1 1 H25 bmse000280 5 9 2 65.846 1 1 1 1 C3 bmse000280 5 10 1 5.969 1 1 1 1 H22 bmse000280 5 10 2 144.818 1 1 1 1 C2 bmse000280 5 11 1 8.119 1 1 1 1 H23 bmse000280 5 11 2 105.377 1 1 1 1 C1 bmse000280 5 12 1 4.411 1 1 1 1 H28 bmse000280 5 12 2 90.976 1 1 1 1 C8 bmse000280 5 13 1 3.977 1 1 1 1 H24 bmse000280 5 13 1 3.977 1 1 1 1 H25 bmse000280 5 13 2 86.795 1 1 1 1 C4 bmse000280 5 14 1 4.340 1 1 1 1 H27 bmse000280 5 14 2 86.994 1 1 1 1 C4 bmse000280 5 15 1 5.984 1 1 1 1 H29 bmse000280 5 15 2 76.709 1 1 1 1 C7 bmse000280 5 16 1 4.342 1 1 1 1 H27 bmse000280 5 16 2 76.642 1 1 1 1 C7 bmse000280 5 17 1 4.410 1 1 1 1 H28 bmse000280 5 17 2 72.727 1 1 1 1 C6 bmse000280 5 18 1 4.251 1 1 1 1 H26 bmse000280 5 18 2 72.926 1 1 1 1 C6 bmse000280 5 19 1 4.252 1 1 1 1 H26 bmse000280 5 19 2 66.025 1 1 1 1 C3 bmse000280 5 stop_ save_