data_bmse000759 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000759 _Entry.Title 5_methyluridine _Entry.Version_type update _Entry.Submission_date 2010-07-19 _Entry.Accession_date 2010-07-19 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-07-19 _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/BMSE000759 _Entry.BMRB_internal_directory_name 5_methyluridine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000759 2 Mark Anderson E. bmse000759 3 John Markley L. bmse000759 4 Ravi Rapolu ? bmse000759 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 bmse000759 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000759 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 10 bmse000759 '1H chemical shifts' 12 bmse000759 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 . . 2010-07-19 2010-07-19 original BMRB 'Original spectra from MMC' bmse000759 2 . . 2010-08-06 2010-07-19 update Author '1H_13C_HSQC data updated' bmse000759 3 . . 2010-10-08 2010-07-19 update BMRB 'Removed empty loops for database compliance' bmse000759 4 . . 2010-10-12 2010-07-19 update BMRB 'Corrected C Atom_group in chem shift reference' bmse000759 5 . . 2010-11-16 2010-07-19 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000759 6 . . 2010-12-01 2010-07-19 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000759 7 . . 2011-01-31 2010-07-19 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000759 8 . . 2011-04-04 2010-07-19 update BMRB 'Added Provenance tag to chem_comp' bmse000759 9 . . 2011-09-09 2010-07-19 update BMRB 'Brought up to date with latest Dictionary' bmse000759 10 . . 2011-12-14 2010-07-19 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000759 11 . . 2012-07-24 2010-07-19 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000759 12 . . 2012-09-13 2010-07-19 update BMRB 'Added PubChem SID 111677887 to database loop' bmse000759 13 . . 2012-10-17 2010-07-19 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000759 14 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000759 15 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000759 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000759 _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. bmse000759 1 2 T. Barrett T. ? bmse000759 1 3 D. Benson D. A. bmse000759 1 4 S. Bryant S. H. bmse000759 1 5 K. Canese K. ? bmse000759 1 6 V. Chetvenin V. ? bmse000759 1 7 D. Church D. M. bmse000759 1 8 M. DiCuccio M. ? bmse000759 1 9 R. Edgar R. ? bmse000759 1 10 S. Federhen S. ? bmse000759 1 11 L. Geer L. Y. bmse000759 1 12 W. Helmberg W. ? bmse000759 1 13 Y. Kapustin Y. ? bmse000759 1 14 D. Kenton D. L. bmse000759 1 15 O. Khovayko O. ? bmse000759 1 16 D. Lipman D. J. bmse000759 1 17 T. Madden T. L. bmse000759 1 18 D. Maglott D. R. bmse000759 1 19 J. Ostell J. ? bmse000759 1 20 K. Pruitt K. D. bmse000759 1 21 G. Schuler G. D. bmse000759 1 22 L. Schriml L. M. bmse000759 1 23 E. Sequeira E. ? bmse000759 1 24 S. Sherry S. T. bmse000759 1 25 K. Sirotkin K. ? bmse000759 1 26 A. Souvorov A. ? bmse000759 1 27 G. Starchenko G. ? bmse000759 1 28 T. Suzek T. O. bmse000759 1 29 R. Tatusov R. ? bmse000759 1 30 T. Tatusova T. A. bmse000759 1 31 L. Bagner L. ? bmse000759 1 32 E. Yaschenko E. ? bmse000759 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000759 _Assembly.ID 1 _Assembly.Name 5-methyluridine _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 5-methyluridine 1 $5-methyluridine yes native no no bmse000759 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_5-methyluridine _Entity.Sf_category entity _Entity.Sf_framecode 5-methyluridine _Entity.Entry_ID bmse000759 _Entity.ID 1 _Entity.Name 5-methyluridine _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 bmse000759 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 bmse000759 _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 $5-methyluridine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000759 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 bmse000759 _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 $5-methyluridine 'chemical synthesis' bmse000759 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 bmse000759 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 5-methyluridine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000759 _Chem_comp.InChI_code InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H14 N2 O6' _Chem_comp.Formula_weight 258.22796 _Chem_comp.Formula_mono_iso_wt_nat 258.0851861924 _Chem_comp.Formula_mono_iso_wt_13C 268.1187345704 _Chem_comp.Formula_mono_iso_wt_15N 260.0792559788 _Chem_comp.Formula_mono_iso_wt_13C_15N 270.1128043568 _Chem_comp.Image_file_name bmse000759.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000759.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 5MU-5MU-5MU synonym bmse000759 1 5-Methyluridine synonym bmse000759 1 ; 1-[(4S,2R,3R,5R)-3,4-Dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-dihydropyrimidine-2,4-dione ; synonym bmse000759 1 5-methyluridine synonym bmse000759 1 Ribothymidine synonym bmse000759 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/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1 ; INCHI na na bmse000759 1 InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1 INCHI ALATIS 3.003 bmse000759 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,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione PUBCHEM_IUPAC_NAME bmse000759 1 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-quinone PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000759 1 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidine-2,4-dione PUBCHEM_IUPAC_OPENEYE_NAME bmse000759 1 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-5-methylpyrimidine-2,4-dione PUBCHEM_IUPAC_CAS_NAME bmse000759 1 1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000759 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O bmse000759 1 isomeric CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O bmse000759 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 O18 O 5.0298 -1.1307 1 bmse000759 1 O15 O 2.4608 -0.8216 2 bmse000759 1 O14 O 3.1330 -2.8907 3 bmse000759 1 O13 O 6.3031 -2.7862 4 bmse000759 1 O17 O 2.4888 0.4571 5 bmse000759 1 O16 O 4.2208 3.4571 6 bmse000759 1 N12 N 4.2208 0.4571 7 bmse000759 1 N11 N 3.3548 1.9571 8 bmse000759 1 C7 C 3.4118 -1.1307 9 bmse000759 1 C6 C 3.7208 -2.0817 10 bmse000759 1 C9 C 4.2208 -0.5429 11 bmse000759 1 C5 C 4.7208 -2.0817 12 bmse000759 1 C3 C 5.3086 -2.8907 13 bmse000759 1 C2 C 5.0868 0.9571 14 bmse000759 1 C10 C 3.3548 0.9571 15 bmse000759 1 C4 C 5.0868 1.9571 16 bmse000759 1 C8 C 4.2208 2.4571 17 bmse000759 1 C1 C 5.9529 2.4571 18 bmse000759 1 H27 H 2.9734 -1.5691 19 bmse000759 1 H26 H 3.1085 -1.9847 20 bmse000759 1 H28 H 3.6684 -0.2614 21 bmse000759 1 H25 H 5.3332 -1.9847 22 bmse000759 1 H23 H 4.7514 -3.1625 23 bmse000759 1 H24 H 5.4795 -3.4867 24 bmse000759 1 H32 H 2.0000 -1.2365 25 bmse000759 1 H31 H 3.3852 -3.4571 26 bmse000759 1 H22 H 5.6238 0.6471 27 bmse000759 1 H29 H 2.8179 2.2671 28 bmse000759 1 H30 H 6.6676 -3.2878 29 bmse000759 1 H21 H 6.2629 1.9202 30 bmse000759 1 H20 H 6.4898 2.7671 31 bmse000759 1 H19 H 5.6429 2.9941 32 bmse000759 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O18 O1 BMRB bmse000759 1 O15 O2 BMRB bmse000759 1 O14 O3 BMRB bmse000759 1 O13 O4 BMRB bmse000759 1 O17 O5 BMRB bmse000759 1 O16 O6 BMRB bmse000759 1 N12 N7 BMRB bmse000759 1 N11 N8 BMRB bmse000759 1 C7 C9 BMRB bmse000759 1 C6 C10 BMRB bmse000759 1 C9 C11 BMRB bmse000759 1 C5 C12 BMRB bmse000759 1 C3 C13 BMRB bmse000759 1 C2 C14 BMRB bmse000759 1 C10 C15 BMRB bmse000759 1 C4 C16 BMRB bmse000759 1 C8 C17 BMRB bmse000759 1 C1 C18 BMRB bmse000759 1 H27 H19 BMRB bmse000759 1 H26 H20 BMRB bmse000759 1 H28 H21 BMRB bmse000759 1 H25 H22 BMRB bmse000759 1 H23 H23 BMRB bmse000759 1 H24 H24 BMRB bmse000759 1 H32 H25 BMRB bmse000759 1 H31 H26 BMRB bmse000759 1 H22 H27 BMRB bmse000759 1 H29 H28 BMRB bmse000759 1 H30 H29 BMRB bmse000759 1 H21 H30 BMRB bmse000759 1 H20 H31 BMRB bmse000759 1 H19 H32 BMRB bmse000759 1 O18 O18 ALATIS bmse000759 1 O15 O15 ALATIS bmse000759 1 O14 O14 ALATIS bmse000759 1 O13 O13 ALATIS bmse000759 1 O17 O17 ALATIS bmse000759 1 O16 O16 ALATIS bmse000759 1 N12 N12 ALATIS bmse000759 1 N11 N11 ALATIS bmse000759 1 C7 C7 ALATIS bmse000759 1 C6 C6 ALATIS bmse000759 1 C9 C9 ALATIS bmse000759 1 C5 C5 ALATIS bmse000759 1 C3 C3 ALATIS bmse000759 1 C2 C2 ALATIS bmse000759 1 C10 C10 ALATIS bmse000759 1 C4 C4 ALATIS bmse000759 1 C8 C8 ALATIS bmse000759 1 C1 C1 ALATIS bmse000759 1 H27 H27 ALATIS bmse000759 1 H26 H26 ALATIS bmse000759 1 H28 H28 ALATIS bmse000759 1 H25 H25 ALATIS bmse000759 1 H23 H23 ALATIS bmse000759 1 H24 H24 ALATIS bmse000759 1 H32 H32 ALATIS bmse000759 1 H31 H31 ALATIS bmse000759 1 H22 H22 ALATIS bmse000759 1 H29 H29 ALATIS bmse000759 1 H30 H30 ALATIS bmse000759 1 H21 H21 ALATIS bmse000759 1 H20 H20 ALATIS bmse000759 1 H19 H19 ALATIS bmse000759 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 O18 C9 bmse000759 1 2 covalent SING O18 C5 bmse000759 1 3 covalent SING C7 O15 bmse000759 1 4 covalent SING O15 H32 bmse000759 1 5 covalent SING C6 O14 bmse000759 1 6 covalent SING O14 H31 bmse000759 1 7 covalent SING O13 C3 bmse000759 1 8 covalent SING O13 H30 bmse000759 1 9 covalent DOUB O17 C10 bmse000759 1 10 covalent DOUB O16 C8 bmse000759 1 11 covalent SING C9 N12 bmse000759 1 12 covalent SING N12 C2 bmse000759 1 13 covalent SING N12 C10 bmse000759 1 14 covalent SING N11 C10 bmse000759 1 15 covalent SING N11 C8 bmse000759 1 16 covalent SING N11 H29 bmse000759 1 17 covalent SING C7 C6 bmse000759 1 18 covalent SING C7 C9 bmse000759 1 19 covalent SING C7 H27 bmse000759 1 20 covalent SING C6 C5 bmse000759 1 21 covalent SING C6 H26 bmse000759 1 22 covalent SING C9 H28 bmse000759 1 23 covalent SING C5 C3 bmse000759 1 24 covalent SING C5 H25 bmse000759 1 25 covalent SING C3 H23 bmse000759 1 26 covalent SING C3 H24 bmse000759 1 27 covalent DOUB C2 C4 bmse000759 1 28 covalent SING C2 H22 bmse000759 1 29 covalent SING C4 C8 bmse000759 1 30 covalent SING C4 C1 bmse000759 1 31 covalent SING C1 H21 bmse000759 1 32 covalent SING C1 H20 bmse000759 1 33 covalent SING C1 H19 bmse000759 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 111677887 sid 5-methyluridine 'matching entry' bmse000759 1 yes PubChem 445408 cid 5-methyluridine 'matching entry' bmse000759 1 yes CAS 1463-10-1 ? 5-methyluridine 'matching entry' bmse000759 1 yes PubChem 7885419 sid 5-methyluridine 'matching entry' bmse000759 1 yes MMCD cq_10828 ? 5-methyluridine 'matching entry' bmse000759 1 no PubChem 24897297 sid 5-methyluridine 'matching entry' bmse000759 1 no PubChem 811760 sid 5-methyluridine 'matching entry' bmse000759 1 no PubChem 8147972 sid 5-methyluridine 'matching entry' bmse000759 1 no Sigma-Aldrich M8905_SIGMA ? 5-methyluridine 'matching entry' bmse000759 1 no ChEBI CHEBI:30821 ? 5-methyluridine 'matching entry' bmse000759 1 no SMID 5MU-5MU-5MU ? 5-methyluridine 'matching entry' bmse000759 1 no NIAID 184529 ? 5-methyluridine 'matching entry' bmse000759 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 bmse000759 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000759 _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.Entry_ID _Sample_component.Sample_ID 1 5-methyluridine 'natural abundance' 1 $5-methyluridine Solute 100 mM sigma/aldrich 5-methyluridine bmse000759 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000759 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000759 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000759 1 5 DSS ? ? ? Reference 500 uM ? ? bmse000759 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 bmse000759 _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 bmse000759 1 temperature 298 K bmse000759 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000759 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000759 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000759 1 Processing bmse000759 1 'Data analysis' bmse000759 1 'Peak picking' bmse000759 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000759 _Software.ID 2 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000759 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000759 2 'Peak picking' bmse000759 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000759 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000759 _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_500 bmse000759 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000759 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000759 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000759 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000759 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000759 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000759 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000759 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' bmse000759 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000759 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000759 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000759 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000759 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000759 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000759 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000759 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000759 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000759 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000759 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000759 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000759 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000759 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000759 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000759 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 bmse000759 _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 bmse000759 1 C 13 DSS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000759 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 bmse000759 _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 bmse000759 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000759 1 3 '1D 13C' 1 $sample_1 bmse000759 1 4 '1D DEPT90' 1 $sample_1 bmse000759 1 5 '1D DEPT135' 1 $sample_1 bmse000759 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000759 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000759 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000759 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_1 bmse000759 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 C7 C 13 76.246 1 C9 bmse000759 1 2 1 1 1 C6 C 13 72.078 1 C10 bmse000759 1 3 1 1 1 C9 C 13 91.626 1 C11 bmse000759 1 4 1 1 1 C5 C 13 86.859 1 C12 bmse000759 1 5 1 1 1 C3 C 13 63.383 1 C13 bmse000759 1 6 1 1 1 C2 C 13 140.094 1 C14 bmse000759 1 7 1 1 1 C10 C 13 154.567 1 C15 bmse000759 1 8 1 1 1 C4 C 13 114.175 1 C16 bmse000759 1 9 1 1 1 C8 C 13 169.260 1 C17 bmse000759 1 10 1 1 1 C1 C 13 14.300 1 C18 bmse000759 1 11 1 1 1 H27 H 1 4.334 1 H19 bmse000759 1 12 1 1 1 H26 H 1 4.237 1 H20 bmse000759 1 13 1 1 1 H28 H 1 5.909 1 H21 bmse000759 1 14 1 1 1 H25 H 1 4.109 1 H22 bmse000759 1 15 1 1 1 H23 H 1 3.911 1 H23 bmse000759 1 16 1 1 1 H23 H 1 3.812 1 H23 bmse000759 1 17 1 1 1 H24 H 1 3.911 1 H24 bmse000759 1 18 1 1 1 H24 H 1 3.812 1 H24 bmse000759 1 19 1 1 1 H22 H 1 7.696 1 H27 bmse000759 1 20 1 1 1 H21 H 1 1.882 1 H30 bmse000759 1 21 1 1 1 H20 H 1 1.882 1 H31 bmse000759 1 22 1 1 1 H19 H 1 1.882 1 H32 bmse000759 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 bmse000759 _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' 6493.50649350649 bmse000759 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 1 $software_1 bmse000759 1 2 $software_2 bmse000759 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000759 1 2 bmse000759 1 3 bmse000759 1 4 bmse000759 1 5 bmse000759 1 6 bmse000759 1 7 bmse000759 1 8 bmse000759 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 bmse000759 1 2 1 0.5 integration bmse000759 1 3 1 0.5 integration bmse000759 1 4 1 0.5 integration bmse000759 1 5 1 0.5 integration bmse000759 1 6 1 0.5 integration bmse000759 1 7 1 0.5 integration bmse000759 1 8 3 0.5 integration bmse000759 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 7.696 d bmse000759 1 2 1 5.909 d bmse000759 1 3 1 4.334 t bmse000759 1 4 1 4.237 t bmse000759 1 5 1 4.109 m bmse000759 1 6 1 3.911 dd bmse000759 1 7 1 3.812 dd bmse000759 1 8 1 1.882 s bmse000759 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 7.696 1 1 1 1 H22 bmse000759 1 2 1 5.909 1 1 1 1 H28 bmse000759 1 3 1 4.334 1 1 1 1 H27 bmse000759 1 4 1 4.237 1 1 1 1 H26 bmse000759 1 5 1 4.109 1 1 1 1 H25 bmse000759 1 6 1 3.911 1 1 1 1 H23 bmse000759 1 6 1 3.911 1 1 1 1 H24 bmse000759 1 7 1 3.812 1 1 1 1 H23 bmse000759 1 7 1 3.812 1 1 1 1 H24 bmse000759 1 8 1 1.882 1 1 1 1 H21 bmse000759 1 8 1 1.882 1 1 1 1 H20 bmse000759 1 8 1 1.882 1 1 1 1 H19 bmse000759 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000759 1 2 bmse000759 1 3 bmse000759 1 4 bmse000759 1 5 bmse000759 1 6 bmse000759 1 7 bmse000759 1 8 bmse000759 1 9 bmse000759 1 10 bmse000759 1 11 bmse000759 1 12 bmse000759 1 13 bmse000759 1 14 bmse000759 1 15 bmse000759 1 16 bmse000759 1 17 bmse000759 1 18 bmse000759 1 19 bmse000759 1 20 bmse000759 1 21 bmse000759 1 22 bmse000759 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 29.838 Height bmse000759 1 2 16.918 Height bmse000759 1 3 16.750 Height bmse000759 1 4 10.226 Height bmse000759 1 5 19.491 Height bmse000759 1 6 12.040 Height bmse000759 1 7 11.395 Height bmse000759 1 8 20.721 Height bmse000759 1 9 10.548 Height bmse000759 1 10 5.787 Height bmse000759 1 11 11.509 Height bmse000759 1 12 11.090 Height bmse000759 1 13 5.497 Height bmse000759 1 14 9.259 Height bmse000759 1 15 9.386 Height bmse000759 1 16 15.958 Height bmse000759 1 17 15.115 Height bmse000759 1 18 14.572 Height bmse000759 1 19 14.015 Height bmse000759 1 20 9.417 Height bmse000759 1 21 8.808 Height bmse000759 1 22 100.854 Height bmse000759 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 7.696 bmse000759 1 2 1 5.912 bmse000759 1 3 1 5.902 bmse000759 1 4 1 4.344 bmse000759 1 5 1 4.334 bmse000759 1 6 1 4.323 bmse000759 1 7 1 4.247 bmse000759 1 8 1 4.236 bmse000759 1 9 1 4.225 bmse000759 1 10 1 4.120 bmse000759 1 11 1 4.112 bmse000759 1 12 1 4.105 bmse000759 1 13 1 4.096 bmse000759 1 14 1 3.925 bmse000759 1 15 1 3.919 bmse000759 1 16 1 3.900 bmse000759 1 17 1 3.894 bmse000759 1 18 1 3.828 bmse000759 1 19 1 3.818 bmse000759 1 20 1 3.802 bmse000759 1 21 1 3.793 bmse000759 1 22 1 1.881 bmse000759 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 bmse000759 _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' 29761.9047619048 bmse000759 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 1 $software_1 bmse000759 2 2 $software_2 bmse000759 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000759 2 2 bmse000759 2 3 bmse000759 2 4 bmse000759 2 5 bmse000759 2 6 bmse000759 2 7 bmse000759 2 8 bmse000759 2 9 bmse000759 2 10 bmse000759 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 1 169.260 bmse000759 2 2 1 154.567 bmse000759 2 3 1 140.094 bmse000759 2 4 1 114.175 bmse000759 2 5 1 91.626 bmse000759 2 6 1 86.859 bmse000759 2 7 1 76.246 bmse000759 2 8 1 72.078 bmse000759 2 9 1 63.383 bmse000759 2 10 1 14.300 bmse000759 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 1 169.260 1 1 1 1 C8 bmse000759 2 2 1 154.567 1 1 1 1 C10 bmse000759 2 3 1 140.094 1 1 1 1 C2 bmse000759 2 4 1 114.175 1 1 1 1 C4 bmse000759 2 5 1 91.626 1 1 1 1 C9 bmse000759 2 6 1 86.859 1 1 1 1 C5 bmse000759 2 7 1 76.246 1 1 1 1 C7 bmse000759 2 8 1 72.078 1 1 1 1 C6 bmse000759 2 9 1 63.383 1 1 1 1 C3 bmse000759 2 10 1 14.300 1 1 1 1 C1 bmse000759 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000759 2 2 bmse000759 2 3 bmse000759 2 4 bmse000759 2 5 bmse000759 2 6 bmse000759 2 7 bmse000759 2 8 bmse000759 2 9 bmse000759 2 10 bmse000759 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 36.642 Height bmse000759 2 2 30.173 Height bmse000759 2 3 85.161 Height bmse000759 2 4 55.478 Height bmse000759 2 5 78.292 Height bmse000759 2 6 94.968 Height bmse000759 2 7 82.418 Height bmse000759 2 8 102.128 Height bmse000759 2 9 61.964 Height bmse000759 2 10 92.071 Height bmse000759 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 1 169.282 bmse000759 2 2 1 154.574 bmse000759 2 3 1 140.114 bmse000759 2 4 1 114.196 bmse000759 2 5 1 91.642 bmse000759 2 6 1 86.877 bmse000759 2 7 1 76.249 bmse000759 2 8 1 72.094 bmse000759 2 9 1 63.381 bmse000759 2 10 1 14.302 bmse000759 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 bmse000759 _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' 29761.9047619048 bmse000759 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 1 $software_1 bmse000759 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000759 3 2 bmse000759 3 3 bmse000759 3 4 bmse000759 3 5 bmse000759 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 1 140.094 bmse000759 3 2 1 91.625 bmse000759 3 3 1 86.858 bmse000759 3 4 1 76.246 bmse000759 3 5 1 72.078 bmse000759 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 1 140.094 1 1 1 1 C2 bmse000759 3 2 1 91.625 1 1 1 1 C9 bmse000759 3 3 1 86.858 1 1 1 1 C5 bmse000759 3 4 1 76.246 1 1 1 1 C7 bmse000759 3 5 1 72.078 1 1 1 1 C6 bmse000759 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 bmse000759 _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' 29761.9047619048 bmse000759 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 1 $software_1 bmse000759 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000759 4 2 bmse000759 4 3 bmse000759 4 4 bmse000759 4 5 bmse000759 4 6 bmse000759 4 7 bmse000759 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 1 140.094 positive bmse000759 4 2 1 91.625 positive bmse000759 4 3 1 86.857 positive bmse000759 4 4 1 76.246 positive bmse000759 4 5 1 72.077 positive bmse000759 4 6 1 63.382 negative bmse000759 4 7 1 14.299 positive bmse000759 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 1 140.094 1 1 1 1 C2 bmse000759 4 2 1 91.625 1 1 1 1 C9 bmse000759 4 3 1 86.857 1 1 1 1 C5 bmse000759 4 4 1 76.246 1 1 1 1 C7 bmse000759 4 5 1 72.077 1 1 1 1 C6 bmse000759 4 6 1 63.382 1 1 1 1 C3 bmse000759 4 7 1 14.299 1 1 1 1 C1 bmse000759 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 bmse000759 _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' 6493.50649350649 bmse000759 5 2 C 13 'Full C' 18854.049891114 bmse000759 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 bmse000759 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000759 5 2 bmse000759 5 3 bmse000759 5 4 bmse000759 5 5 bmse000759 5 6 bmse000759 5 7 bmse000759 5 8 bmse000759 5 9 bmse000759 5 10 bmse000759 5 11 bmse000759 5 12 bmse000759 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 7.713 1JCH bmse000759 5 1 2 140.070 1JCH bmse000759 5 2 1 5.924 1JCH bmse000759 5 2 2 91.646 1JCH bmse000759 5 3 1 4.113 1JCH bmse000759 5 3 2 86.862 1JCH bmse000759 5 4 1 4.338 1JCH bmse000759 5 4 2 76.288 1JCH bmse000759 5 5 1 4.242 1JCH bmse000759 5 5 2 72.047 1JCH bmse000759 5 6 1 3.911 1JCH bmse000759 5 6 2 63.365 1JCH bmse000759 5 7 1 3.823 1JCH bmse000759 5 7 2 63.349 1JCH bmse000759 5 8 1 1.884 1JCH bmse000759 5 8 2 14.366 1JCH bmse000759 5 9 1 4.239 LR bmse000759 5 9 2 86.867 LR bmse000759 5 10 1 4.245 LR bmse000759 5 10 2 76.280 LR bmse000759 5 11 1 4.328 LR bmse000759 5 11 2 72.045 LR bmse000759 5 12 1 4.115 LR bmse000759 5 12 2 71.994 LR bmse000759 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 7.713 1 1 1 1 H22 bmse000759 5 1 2 140.070 1 1 1 1 C2 bmse000759 5 2 1 5.924 1 1 1 1 H28 bmse000759 5 2 2 91.646 1 1 1 1 C9 bmse000759 5 3 1 4.113 1 1 1 1 H25 bmse000759 5 3 2 86.862 1 1 1 1 C5 bmse000759 5 4 1 4.338 1 1 1 1 H27 bmse000759 5 4 2 76.288 1 1 1 1 C7 bmse000759 5 5 1 4.242 1 1 1 1 H26 bmse000759 5 5 2 72.047 1 1 1 1 C6 bmse000759 5 6 1 3.911 1 1 1 1 H23 bmse000759 5 6 1 3.911 1 1 1 1 H24 bmse000759 5 6 2 63.365 1 1 1 1 C3 bmse000759 5 7 1 3.823 1 1 1 1 H23 bmse000759 5 7 1 3.823 1 1 1 1 H24 bmse000759 5 7 2 63.349 1 1 1 1 C3 bmse000759 5 8 1 1.884 1 1 1 1 H21 bmse000759 5 8 1 1.884 1 1 1 1 H20 bmse000759 5 8 1 1.884 1 1 1 1 H19 bmse000759 5 8 2 14.366 1 1 1 1 C1 bmse000759 5 9 1 4.239 1 1 1 1 H26 bmse000759 5 9 2 86.867 1 1 1 1 C5 bmse000759 5 10 1 4.245 1 1 1 1 H26 bmse000759 5 10 2 76.280 1 1 1 1 C7 bmse000759 5 11 1 4.328 1 1 1 1 H27 bmse000759 5 11 2 72.045 1 1 1 1 C6 bmse000759 5 12 1 4.115 1 1 1 1 H25 bmse000759 5 12 2 71.994 1 1 1 1 C6 bmse000759 5 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000759 _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 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _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' 6493.50649350649 bmse000759 6 2 C 13 'Full C' 29664.5950108848 bmse000759 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 bmse000759 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000759 6 2 bmse000759 6 3 bmse000759 6 4 bmse000759 6 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 1.886 LR bmse000759 6 1 2 169.147 LR bmse000759 6 2 1 1.886 LR bmse000759 6 2 2 140.337 LR bmse000759 6 3 1 1.883 LR bmse000759 6 3 2 114.178 LR bmse000759 6 4 1 7.700 LR bmse000759 6 4 2 91.508 LR bmse000759 6 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 1.886 1 1 1 1 H21 bmse000759 6 1 1 1.886 1 1 1 1 H20 bmse000759 6 1 1 1.886 1 1 1 1 H19 bmse000759 6 1 2 169.147 1 1 1 1 C8 bmse000759 6 2 1 1.886 1 1 1 1 H21 bmse000759 6 2 1 1.886 1 1 1 1 H20 bmse000759 6 2 1 1.886 1 1 1 1 H19 bmse000759 6 2 2 140.337 1 1 1 1 C2 bmse000759 6 3 1 1.883 1 1 1 1 H21 bmse000759 6 3 1 1.883 1 1 1 1 H20 bmse000759 6 3 1 1.883 1 1 1 1 H19 bmse000759 6 3 2 114.178 1 1 1 1 C4 bmse000759 6 4 1 7.700 1 1 1 1 H22 bmse000759 6 4 2 91.508 1 1 1 1 C9 bmse000759 6 stop_ save_