data_bmse000128 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000128 _Entry.Title xanthosine _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _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/BMSE000128 _Entry.BMRB_internal_directory_name xanthosine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui ? bmse000128 2 Ian Lewis ? bmse000128 3 Mark Anderson E. bmse000128 4 John Markley L. bmse000128 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 bmse000128 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000128 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 14 bmse000128 '1H chemical shifts' 5 bmse000128 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 . . 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000128 2 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000128 3 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000128 4 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000128 5 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000128 6 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000128 7 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000128 8 . . 2010-10-08 2006-02-23 update BMRB 'Removed empty loops for database compliance' bmse000128 9 . . 2010-11-09 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000128 10 . . 2011-01-31 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000128 11 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000128 12 . . 2011-04-07 2006-02-23 update BMRB 'Removed/fixed empty _Assigned_peak_chem_shift loops' bmse000128 13 . . 2011-04-11 2006-02-23 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000128 14 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000128 15 . . 2011-09-21 2006-02-23 update BMRB 'Added base dir to data file path' bmse000128 16 . . 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from xanthosine for database consistency' bmse000128 17 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000128 18 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164960 to database loop' bmse000128 19 . . 2012-10-12 2006-02-23 update BMRB 'removed existing spectral peaks' bmse000128 20 . . 2012-10-12 2006-02-23 update BMRB 'Updating or adding transitions and assignments' bmse000128 21 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000128 22 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000128 23 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000128 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000128 _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. bmse000128 1 2 T. Barrett T. ? bmse000128 1 3 D. Benson D. A. bmse000128 1 4 S. Bryant S. H. bmse000128 1 5 K. Canese K. ? bmse000128 1 6 V. Chetvenin V. ? bmse000128 1 7 D. Church D. M. bmse000128 1 8 M. DiCuccio M. ? bmse000128 1 9 R. Edgar R. ? bmse000128 1 10 S. Federhen S. ? bmse000128 1 11 L. Geer L. Y. bmse000128 1 12 W. Helmberg W. ? bmse000128 1 13 Y. Kapustin Y. ? bmse000128 1 14 D. Kenton D. L. bmse000128 1 15 O. Khovayko O. ? bmse000128 1 16 D. Lipman D. J. bmse000128 1 17 T. Madden T. L. bmse000128 1 18 D. Maglott D. R. bmse000128 1 19 J. Ostell J. ? bmse000128 1 20 K. Pruitt K. D. bmse000128 1 21 G. Schuler G. D. bmse000128 1 22 L. Schriml L. M. bmse000128 1 23 E. Sequeira E. ? bmse000128 1 24 S. Sherry S. T. bmse000128 1 25 K. Sirotkin K. ? bmse000128 1 26 A. Souvorov A. ? bmse000128 1 27 G. Starchenko G. ? bmse000128 1 28 T. Suzek T. O. bmse000128 1 29 R. Tatusov R. ? bmse000128 1 30 T. Tatusova T. A. bmse000128 1 31 L. Bagner L. ? bmse000128 1 32 E. Yaschenko E. ? bmse000128 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000128 _Assembly.ID 1 _Assembly.Name Xanthosine _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 xanthosine 1 $xanthosine yes native no no bmse000128 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_xanthosine _Entity.Sf_category entity _Entity.Sf_framecode xanthosine _Entity.Entry_ID bmse000128 _Entity.ID 1 _Entity.Name xanthosine _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 bmse000128 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 bmse000128 _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 $xanthosine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000128 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 bmse000128 _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 $xanthosine 'chemical synthesis' bmse000128 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 bmse000128 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Xanthosine _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H12 N4 O6' _Chem_comp.Formula_weight 284.2254800000 _Chem_comp.Formula_mono_iso_wt_nat 284.075684139 _Chem_comp.Formula_mono_iso_wt_13C 294.109232517 _Chem_comp.Formula_mono_iso_wt_15N 288.063823711 _Chem_comp.Formula_mono_iso_wt_13C_15N 298.0973720894 _Chem_comp.Image_file_name bmse000128.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000128.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 9-beta-D-Ribofuranosylxanthine synonym bmse000128 1 'Xanthine riboside' synonym bmse000128 1 '1H-Purine-2,6-dione, 3,9-dihydro-9-beta-D-ribofuranosyl-' synonym bmse000128 1 'beta-D-Ribofuranoside, xanthine-9' synonym bmse000128 1 Xanthosine synonym bmse000128 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/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 ; INCHI na na bmse000128 1 InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 INCHI ALATIS 3.003 bmse000128 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 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione IUPAC bmse000128 1 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-3H-purine-2,6-quinone IUPAC_TRADITIONAL bmse000128 1 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purine-2,6-dione IUPAC_CAS bmse000128 1 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H-purine-2,6-dione IUPAC_OPENEYE bmse000128 1 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione IUPAC_SYSTEMATIC bmse000128 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O bmse000128 1 canonical C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O bmse000128 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 O20 O 5.2686 0.7369 1 bmse000128 1 O17 O 7.6145 -0.3550 2 bmse000128 1 O16 O 7.6183 1.8206 3 bmse000128 1 O15 O 6.2208 3.2384 4 bmse000128 1 O18 O 3.7321 -3.8284 5 bmse000128 1 O19 O 2.0000 -0.8284 6 bmse000128 1 N14 N 5.5443 -1.0237 7 bmse000128 1 N12 N 3.7321 -0.8284 8 bmse000128 1 N11 N 5.5443 -2.6332 9 bmse000128 1 N13 N 2.8660 -2.3284 10 bmse000128 1 C9 C 5.8550 -0.0732 11 bmse000128 1 C6 C 6.8065 0.2342 12 bmse000128 1 C5 C 6.8083 1.2342 13 bmse000128 1 C3 C 5.8578 1.5449 14 bmse000128 1 C1 C 5.5504 2.4965 15 bmse000128 1 C7 C 4.5981 -1.3284 16 bmse000128 1 C2 C 6.1279 -1.8284 17 bmse000128 1 C4 C 4.5981 -2.3284 18 bmse000128 1 C8 C 3.7321 -2.8284 19 bmse000128 1 C10 C 2.8660 -1.3284 20 bmse000128 1 H27 H 6.2926 -0.5123 21 bmse000128 1 H26 H 7.3595 0.5147 22 bmse000128 1 H25 H 6.7123 1.8467 23 bmse000128 1 H24 H 5.2456 1.6429 24 bmse000128 1 H21 H 5.1695 2.9857 25 bmse000128 1 H22 H 5.0025 2.2063 26 bmse000128 1 H23 H 6.7479 -1.8284 27 bmse000128 1 H32 H 8.1814 -0.1038 28 bmse000128 1 H31 H 8.1843 1.5674 29 bmse000128 1 H28 H 3.7321 -0.2084 30 bmse000128 1 H30 H 6.0302 3.8284 31 bmse000128 1 H29 H 2.3291 -2.6384 32 bmse000128 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O20 O1 BMRB bmse000128 1 O17 O2 BMRB bmse000128 1 O16 O3 BMRB bmse000128 1 O15 O4 BMRB bmse000128 1 O18 O5 BMRB bmse000128 1 O19 O6 BMRB bmse000128 1 N14 N7 BMRB bmse000128 1 N12 N8 BMRB bmse000128 1 N11 N9 BMRB bmse000128 1 N13 N10 BMRB bmse000128 1 C9 C11 BMRB bmse000128 1 C6 C12 BMRB bmse000128 1 C5 C13 BMRB bmse000128 1 C3 C14 BMRB bmse000128 1 C1 C15 BMRB bmse000128 1 C7 C16 BMRB bmse000128 1 C2 C17 BMRB bmse000128 1 C4 C18 BMRB bmse000128 1 C8 C19 BMRB bmse000128 1 C10 C20 BMRB bmse000128 1 H27 H21 BMRB bmse000128 1 H26 H22 BMRB bmse000128 1 H25 H23 BMRB bmse000128 1 H24 H24 BMRB bmse000128 1 H21 H25 BMRB bmse000128 1 H22 H26 BMRB bmse000128 1 H23 H27 BMRB bmse000128 1 H32 H28 BMRB bmse000128 1 H31 H29 BMRB bmse000128 1 H28 H30 BMRB bmse000128 1 H30 H31 BMRB bmse000128 1 H29 H32 BMRB bmse000128 1 O20 O20 ALATIS bmse000128 1 O17 O17 ALATIS bmse000128 1 O16 O16 ALATIS bmse000128 1 O15 O15 ALATIS bmse000128 1 O18 O18 ALATIS bmse000128 1 O19 O19 ALATIS bmse000128 1 N14 N14 ALATIS bmse000128 1 N12 N12 ALATIS bmse000128 1 N11 N11 ALATIS bmse000128 1 N13 N13 ALATIS bmse000128 1 C9 C9 ALATIS bmse000128 1 C6 C6 ALATIS bmse000128 1 C5 C5 ALATIS bmse000128 1 C3 C3 ALATIS bmse000128 1 C1 C1 ALATIS bmse000128 1 C7 C7 ALATIS bmse000128 1 C2 C2 ALATIS bmse000128 1 C4 C4 ALATIS bmse000128 1 C8 C8 ALATIS bmse000128 1 C10 C10 ALATIS bmse000128 1 H27 H27 ALATIS bmse000128 1 H26 H26 ALATIS bmse000128 1 H25 H25 ALATIS bmse000128 1 H24 H24 ALATIS bmse000128 1 H21 H21 ALATIS bmse000128 1 H22 H22 ALATIS bmse000128 1 H23 H23 ALATIS bmse000128 1 H32 H32 ALATIS bmse000128 1 H31 H31 ALATIS bmse000128 1 H28 H28 ALATIS bmse000128 1 H30 H30 ALATIS bmse000128 1 H29 H29 ALATIS bmse000128 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 O20 C9 bmse000128 1 2 covalent SING O20 C3 bmse000128 1 3 covalent SING C6 O17 bmse000128 1 4 covalent SING O17 H32 bmse000128 1 5 covalent SING C5 O16 bmse000128 1 6 covalent SING O16 H31 bmse000128 1 7 covalent SING O15 C1 bmse000128 1 8 covalent SING O15 H30 bmse000128 1 9 covalent DOUB O18 C8 bmse000128 1 10 covalent DOUB O19 C10 bmse000128 1 11 covalent SING C9 N14 bmse000128 1 12 covalent SING N14 C7 bmse000128 1 13 covalent SING N14 C2 bmse000128 1 14 covalent SING N12 C7 bmse000128 1 15 covalent SING N12 C10 bmse000128 1 16 covalent SING N12 H28 bmse000128 1 17 covalent DOUB N11 C2 bmse000128 1 18 covalent SING N11 C4 bmse000128 1 19 covalent SING N13 C8 bmse000128 1 20 covalent SING N13 C10 bmse000128 1 21 covalent SING N13 H29 bmse000128 1 22 covalent SING C9 C6 bmse000128 1 23 covalent SING C9 H27 bmse000128 1 24 covalent SING C6 C5 bmse000128 1 25 covalent SING C6 H26 bmse000128 1 26 covalent SING C5 C3 bmse000128 1 27 covalent SING C5 H25 bmse000128 1 28 covalent SING C3 C1 bmse000128 1 29 covalent SING C3 H24 bmse000128 1 30 covalent SING C1 H21 bmse000128 1 31 covalent SING C1 H22 bmse000128 1 32 covalent DOUB C7 C4 bmse000128 1 33 covalent SING C2 H23 bmse000128 1 34 covalent SING C4 C8 bmse000128 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 85164960 sid Xanthosine 'matching entry' bmse000128 1 no PubChem 206897 sid Xanthosine 'matching entry' bmse000128 1 no PubChem 64959 cid Xanthosine 'matching entry' bmse000128 1 no PubChem 4895 sid Xanthosine 'matching entry' bmse000128 1 no KEGG C01762 'compound ID' Xanthosine 'matching entry' bmse000128 1 no 'CAS Registry' 146-80-5 'registry number' Xanthosine 'matching entry' bmse000128 1 no CHEBI 18107 ? Xanthosine 'matching entry' bmse000128 1 no EINECS 205-679-9 ? Xanthosine 'matching entry' bmse000128 1 no NSC 18930 ? Xanthosine 'matching entry' bmse000128 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 bmse000128 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000128 _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 Xanthosine 'natural abundance' 1 $xanthosine Solute 100 mM Sigma xanthosine x0750 bmse000128 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000128 1 3 DSS ? 1 ? Reference 500 uM ? ? ? bmse000128 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 bmse000128 _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 10.5 pH bmse000128 1 temperature 298 K bmse000128 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000128 _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' bmse000128 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000128 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000128 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000128 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000128 2 Processing bmse000128 2 'Data analysis' bmse000128 2 'Peak picking' bmse000128 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000128 _Software.ID 3 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000128 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000128 3 Processing bmse000128 3 'Data analysis' bmse000128 3 'Peak picking' bmse000128 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 bmse000128 _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 bmse000128 _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 bmse000128 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000128 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000128 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000128 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000128 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 bmse000128 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' bmse000128 1 1 1H.list text/plain nmr/set01/transitions 'Peak list' bmse000128 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000128 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000128 1 2 HH_TOCSY.list text/plain nmr/set01/transitions 'Peak list' bmse000128 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000128 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000128 1 3 13C.list text/plain nmr/set01/transitions 'Peak list' bmse000128 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000128 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000128 1 4 DEPT_90.list text/plain nmr/set01/transitions 'Peak list' bmse000128 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000128 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000128 1 5 DEPT_135.list text/plain nmr/set01/transitions 'Peak list' bmse000128 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000128 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000128 1 6 1H_13C_HSQC.list text/plain nmr/set01/transitions 'Peak list' bmse000128 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000128 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 bmse000128 _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 bmse000128 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000128 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 bmse000128 _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 bmse000128 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000128 1 3 '1D 13C' 1 $sample_1 bmse000128 1 4 '1D DEPT90' 1 $sample_1 bmse000128 1 5 '1D DEPT135' 1 $sample_1 bmse000128 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000128 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_3 bmse000128 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 C9 C 13 90.661 1 C11 bmse000128 1 2 1 1 1 C6 C 13 75.974 1 C12 bmse000128 1 3 1 1 1 C5 C 13 73.558 1 C13 bmse000128 1 4 1 1 1 C3 C 13 88.532 1 C14 bmse000128 1 5 1 1 1 C1 C 13 64.356 1 C15 bmse000128 1 6 1 1 1 C7 C 13 155.855 4 C16 bmse000128 1 7 1 1 1 C7 C 13 118.207 4 C16 bmse000128 1 8 1 1 1 C2 C 13 140.061 1 C17 bmse000128 1 9 1 1 1 C4 C 13 155.855 4 C18 bmse000128 1 10 1 1 1 C4 C 13 118.207 4 C18 bmse000128 1 11 1 1 1 C8 C 13 163.747 4 C19 bmse000128 1 12 1 1 1 C8 C 13 162.276 4 C19 bmse000128 1 13 1 1 1 C10 C 13 163.747 4 C20 bmse000128 1 14 1 1 1 C10 C 13 162.276 4 C20 bmse000128 1 15 1 1 1 H27 H 1 5.854 1 H21 bmse000128 1 16 1 1 1 H26 H 1 4.762 1 H22 bmse000128 1 17 1 1 1 H25 H 1 4.401 1 H23 bmse000128 1 18 1 1 1 H24 H 1 4.255 1 H24 bmse000128 1 19 1 1 1 H23 H 1 7.863 1 H27 bmse000128 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 bmse000128 _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 bmse000128 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 bmse000128 1 3 $software_3 bmse000128 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000128 1 2 bmse000128 1 3 bmse000128 1 4 bmse000128 1 5 bmse000128 1 6 bmse000128 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 bmse000128 1 2 1 0.5 integration bmse000128 1 3 1 0.5 integration bmse000128 1 4 1 0.5 integration bmse000128 1 5 1 0.5 integration bmse000128 1 6 2 0.5 integration bmse000128 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 7.863 s bmse000128 1 2 1 5.854 d bmse000128 1 3 1 4.762 t bmse000128 1 4 1 4.401 dd bmse000128 1 5 1 4.255 q bmse000128 1 6 1 3.842 m bmse000128 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 7.863 1 1 1 1 H23 bmse000128 1 2 1 5.854 1 1 1 1 H27 bmse000128 1 3 1 4.762 1 1 1 1 H26 bmse000128 1 4 1 4.401 1 1 1 1 H25 bmse000128 1 5 1 4.255 1 1 1 1 H24 bmse000128 1 6 1 3.842 1 1 1 1 H21 bmse000128 1 6 1 3.842 1 1 1 1 H22 bmse000128 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 bmse000128 _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 bmse000128 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 bmse000128 2 3 $software_3 bmse000128 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000128 2 2 bmse000128 2 3 bmse000128 2 4 bmse000128 2 5 bmse000128 2 6 bmse000128 2 7 bmse000128 2 8 bmse000128 2 9 bmse000128 2 10 bmse000128 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 1 163.748 bmse000128 2 2 1 162.276 bmse000128 2 3 1 155.855 bmse000128 2 4 1 140.061 bmse000128 2 5 1 118.207 bmse000128 2 6 1 90.661 bmse000128 2 7 1 88.532 bmse000128 2 8 1 75.974 bmse000128 2 9 1 73.558 bmse000128 2 10 1 64.356 bmse000128 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 1 163.748 1 1 1 1 C8 bmse000128 2 1 1 163.748 1 1 1 1 C10 bmse000128 2 2 1 162.276 1 1 1 1 C8 bmse000128 2 2 1 162.276 1 1 1 1 C10 bmse000128 2 3 1 155.855 1 1 1 1 C7 bmse000128 2 3 1 155.855 1 1 1 1 C4 bmse000128 2 4 1 140.061 1 1 1 1 C2 bmse000128 2 5 1 118.207 1 1 1 1 C7 bmse000128 2 5 1 118.207 1 1 1 1 C4 bmse000128 2 6 1 90.661 1 1 1 1 C9 bmse000128 2 7 1 88.532 1 1 1 1 C3 bmse000128 2 8 1 75.974 1 1 1 1 C6 bmse000128 2 9 1 73.558 1 1 1 1 C5 bmse000128 2 10 1 64.356 1 1 1 1 C1 bmse000128 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 bmse000128 _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' 17123.2876712329 bmse000128 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 bmse000128 3 3 $software_3 bmse000128 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000128 3 2 bmse000128 3 3 bmse000128 3 4 bmse000128 3 5 bmse000128 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 1 140.065 bmse000128 3 2 1 90.662 bmse000128 3 3 1 88.533 bmse000128 3 4 1 75.976 bmse000128 3 5 1 73.561 bmse000128 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 1 140.065 1 1 1 1 C2 bmse000128 3 2 1 90.662 1 1 1 1 C9 bmse000128 3 3 1 88.533 1 1 1 1 C3 bmse000128 3 4 1 75.976 1 1 1 1 C6 bmse000128 3 5 1 73.561 1 1 1 1 C5 bmse000128 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 bmse000128 _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' 17123.2876712329 bmse000128 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 bmse000128 4 3 $software_3 bmse000128 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000128 4 2 bmse000128 4 3 bmse000128 4 4 bmse000128 4 5 bmse000128 4 6 bmse000128 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 1 140.064 positive bmse000128 4 2 1 90.662 positive bmse000128 4 3 1 88.533 positive bmse000128 4 4 1 75.976 positive bmse000128 4 5 1 73.561 positive bmse000128 4 6 1 64.355 negative bmse000128 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 1 140.064 1 1 1 1 C2 bmse000128 4 2 1 90.662 1 1 1 1 C9 bmse000128 4 3 1 88.533 1 1 1 1 C3 bmse000128 4 4 1 75.976 1 1 1 1 C6 bmse000128 4 5 1 73.561 1 1 1 1 C5 bmse000128 4 6 1 64.355 1 1 1 1 C1 bmse000128 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 bmse000128 _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 bmse000128 5 2 C 13 'Full C' 11068.0686220255 bmse000128 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 bmse000128 5 3 $software_3 bmse000128 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000128 5 2 bmse000128 5 3 bmse000128 5 4 bmse000128 5 5 bmse000128 5 6 bmse000128 5 7 bmse000128 5 8 bmse000128 5 9 bmse000128 5 10 bmse000128 5 11 bmse000128 5 12 bmse000128 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 7.745 1JCH bmse000128 5 1 2 140.065 1JCH bmse000128 5 2 1 5.728 1JCH bmse000128 5 2 2 90.637 1JCH bmse000128 5 3 1 4.134 1JCH bmse000128 5 3 2 88.479 1JCH bmse000128 5 4 1 4.649 1JCH bmse000128 5 4 2 75.930 1JCH bmse000128 5 5 1 4.282 1JCH bmse000128 5 5 2 73.513 1JCH bmse000128 5 6 1 3.779 1JCH bmse000128 5 6 2 64.330 1JCH bmse000128 5 7 1 3.673 1JCH bmse000128 5 7 2 64.330 1JCH bmse000128 5 8 1 3.680 LR bmse000128 5 8 2 88.486 LR bmse000128 5 9 1 4.139 LR bmse000128 5 9 2 64.324 LR bmse000128 5 10 1 5.738 LR bmse000128 5 10 2 75.920 LR bmse000128 5 11 1 4.281 LR bmse000128 5 11 2 75.938 LR bmse000128 5 12 1 4.649 LR bmse000128 5 12 2 73.518 LR bmse000128 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 7.745 1 1 1 1 H23 bmse000128 5 1 2 140.065 1 1 1 1 C2 bmse000128 5 2 1 5.728 1 1 1 1 H27 bmse000128 5 2 2 90.637 1 1 1 1 C9 bmse000128 5 3 1 4.134 1 1 1 1 H24 bmse000128 5 3 2 88.479 1 1 1 1 C3 bmse000128 5 4 1 4.649 1 1 1 1 H26 bmse000128 5 4 2 75.930 1 1 1 1 C6 bmse000128 5 5 1 4.282 1 1 1 1 H25 bmse000128 5 5 2 73.513 1 1 1 1 C5 bmse000128 5 6 1 3.779 1 1 1 1 H21 bmse000128 5 6 1 3.779 1 1 1 1 H22 bmse000128 5 6 2 64.330 1 1 1 1 C1 bmse000128 5 7 1 3.673 1 1 1 1 H21 bmse000128 5 7 1 3.673 1 1 1 1 H22 bmse000128 5 7 2 64.330 1 1 1 1 C1 bmse000128 5 8 1 3.680 1 1 1 1 H21 bmse000128 5 8 1 3.680 1 1 1 1 H22 bmse000128 5 8 2 88.486 1 1 1 1 C3 bmse000128 5 9 1 4.139 1 1 1 1 H24 bmse000128 5 9 2 64.324 1 1 1 1 C1 bmse000128 5 10 1 5.738 1 1 1 1 H27 bmse000128 5 10 2 75.920 1 1 1 1 C6 bmse000128 5 11 1 4.281 1 1 1 1 H25 bmse000128 5 11 2 75.938 1 1 1 1 C6 bmse000128 5 12 1 4.649 1 1 1 1 H26 bmse000128 5 12 2 73.518 1 1 1 1 C5 bmse000128 5 stop_ save_