data_bmse000128 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.Details ? _Entry.BMRB_internal_directory_name xanthosine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _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.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 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000128 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000128 4 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000128 5 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000128 6 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000128 7 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000128 8 2010-10-08 2010-10-08 update BMRB "Removed empty loops for database compliance" bmse000128 9 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000128 10 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000128 11 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000128 12 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000128 13 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000128 14 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000128 15 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000128 16 2011-12-08 2011-12-08 update BMRB "Changing chemcomp name from xanthosine for database consistency" bmse000128 17 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000128 18 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164960 to database loop" bmse000128 19 2012-10-12 2012-10-12 update BMRB "removed existing spectral peaks" bmse000128 20 2012-10-12 2012-10-12 update BMRB "Updating or adding transitions and assignments" bmse000128 21 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000128 stop_ save_ 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 _Citation.Details ? loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _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_ 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.Metal_ions ? _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.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 xanthosine 1 $xanthosine yes native no no . . . bmse000128 1 stop_ save_ save_xanthosine _Entity.Sf_category entity _Entity.Sf_framecode xanthosine _Entity.Entry_ID bmse000128 _Entity.ID 1 _Entity.BMRB_code ? _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_ 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.Entity_chimera_segment_ID _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.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _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_ 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.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $xanthosine . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000128 1 stop_ save_ 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.BMRB_code ? _Chem_comp.PDB_code ? _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.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _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 standards/xanthosine/lit/4895.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/xanthosine/lit/4895.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? 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_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.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O1 O ? ? ? ? 5.2686 0.7369 bmse000128 1 O2 O ? ? ? ? 7.6145 -0.3550 bmse000128 1 O3 O ? ? ? ? 7.6183 1.8206 bmse000128 1 O4 O ? ? ? ? 6.2208 3.2384 bmse000128 1 O5 O ? ? ? ? 3.7321 -3.8284 bmse000128 1 O6 O ? ? ? ? 2.0000 -0.8284 bmse000128 1 N7 N ? ? ? ? 5.5443 -1.0237 bmse000128 1 N8 N ? ? ? ? 3.7321 -0.8284 bmse000128 1 N9 N ? ? ? ? 5.5443 -2.6332 bmse000128 1 N10 N ? ? ? ? 2.8660 -2.3284 bmse000128 1 C11 C ? ? ? ? 5.8550 -0.0732 bmse000128 1 C12 C ? ? ? ? 6.8065 0.2342 bmse000128 1 C13 C ? ? ? ? 6.8083 1.2342 bmse000128 1 C14 C ? ? ? ? 5.8578 1.5449 bmse000128 1 C15 C ? ? ? ? 5.5504 2.4965 bmse000128 1 C16 C ? ? ? ? 4.5981 -1.3284 bmse000128 1 C17 C ? ? ? ? 6.1279 -1.8284 bmse000128 1 C18 C ? ? ? ? 4.5981 -2.3284 bmse000128 1 C19 C ? ? ? ? 3.7321 -2.8284 bmse000128 1 C20 C ? ? ? ? 2.8660 -1.3284 bmse000128 1 H21 H ? ? ? ? 6.2926 -0.5123 bmse000128 1 H22 H ? ? ? ? 7.3595 0.5147 bmse000128 1 H23 H ? ? ? ? 6.7123 1.8467 bmse000128 1 H24 H ? ? ? ? 5.2456 1.6429 bmse000128 1 H25 H ? ? ? ? 5.1695 2.9857 bmse000128 1 H26 H ? ? ? ? 5.0025 2.2063 bmse000128 1 H27 H ? ? ? ? 6.7479 -1.8284 bmse000128 1 H28 H ? ? ? ? 8.1814 -0.1038 bmse000128 1 H29 H ? ? ? ? 8.1843 1.5674 bmse000128 1 H30 H ? ? ? ? 3.7321 -0.2084 bmse000128 1 H31 H ? ? ? ? 6.0302 3.8284 bmse000128 1 H32 H ? ? ? ? 2.3291 -2.6384 bmse000128 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O1 O1 ? bmse000128 1 O2 O2 ? bmse000128 1 O3 O3 ? bmse000128 1 O4 O4 ? bmse000128 1 O5 O5 ? bmse000128 1 O6 O6 ? bmse000128 1 N7 N7 ? bmse000128 1 N8 N8 ? bmse000128 1 N9 N9 ? bmse000128 1 N10 N10 ? bmse000128 1 C11 C11 ? bmse000128 1 C12 C12 ? bmse000128 1 C13 C13 ? bmse000128 1 C14 C14 ? bmse000128 1 C15 C15 ? bmse000128 1 C16 C16 ? bmse000128 1 C17 C17 ? bmse000128 1 C18 C18 ? bmse000128 1 C19 C19 ? bmse000128 1 C20 C20 ? bmse000128 1 H21 H21 ? bmse000128 1 H22 H22 ? bmse000128 1 H23 H23 ? bmse000128 1 H24 H24 ? bmse000128 1 H25 H25 ? bmse000128 1 H26 H26 ? bmse000128 1 H27 H27 ? bmse000128 1 H28 H28 ? bmse000128 1 H29 H29 ? bmse000128 1 H30 H30 ? bmse000128 1 H31 H31 ? bmse000128 1 H32 H32 ? 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.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O1 C11 ? bmse000128 1 2 covalent SING O1 C14 ? bmse000128 1 3 covalent SING C12 O2 ? bmse000128 1 4 covalent SING O2 H28 ? bmse000128 1 5 covalent SING C13 O3 ? bmse000128 1 6 covalent SING O3 H29 ? bmse000128 1 7 covalent SING O4 C15 ? bmse000128 1 8 covalent SING O4 H31 ? bmse000128 1 9 covalent DOUB O5 C19 ? bmse000128 1 10 covalent DOUB O6 C20 ? bmse000128 1 11 covalent SING C11 N7 ? bmse000128 1 12 covalent SING N7 C16 ? bmse000128 1 13 covalent SING N7 C17 ? bmse000128 1 14 covalent SING N8 C16 ? bmse000128 1 15 covalent SING N8 C20 ? bmse000128 1 16 covalent SING N8 H30 ? bmse000128 1 17 covalent DOUB N9 C17 ? bmse000128 1 18 covalent SING N9 C18 ? bmse000128 1 19 covalent SING N10 C19 ? bmse000128 1 20 covalent SING N10 C20 ? bmse000128 1 21 covalent SING N10 H32 ? bmse000128 1 22 covalent SING C11 C12 ? bmse000128 1 23 covalent SING C11 H21 ? bmse000128 1 24 covalent SING C12 C13 ? bmse000128 1 25 covalent SING C12 H22 ? bmse000128 1 26 covalent SING C13 C14 ? bmse000128 1 27 covalent SING C13 H23 ? bmse000128 1 28 covalent SING C14 C15 ? bmse000128 1 29 covalent SING C14 H24 ? bmse000128 1 30 covalent SING C15 H25 ? bmse000128 1 31 covalent SING C15 H26 ? bmse000128 1 32 covalent DOUB C16 C18 ? bmse000128 1 33 covalent SING C17 H27 ? bmse000128 1 34 covalent SING C18 C19 ? 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_code _Chem_comp_db_link.Entry_mol_name _Chem_comp_db_link.Entry_experimental_method _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_details _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_ 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.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _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_ 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_err _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_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000128 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _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_ 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_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000128 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _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.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_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.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 standards/xanthosine/nmr/bmse000128/1H/* "Time-domain (raw spectral data)" ? bmse000128 1 1 standards/xanthosine/nmr/bmse000128/peak_lists/1H.list "Peak lists" ? bmse000128 1 1 standards/xanthosine/nmr/bmse000128/spectra_png/1H.png "Spectral image" ? bmse000128 1 2 standards/xanthosine/nmr/bmse000128/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000128 1 2 standards/xanthosine/nmr/bmse000128/peak_lists/HH_TOCSY.list "Peak lists" ? bmse000128 1 2 standards/xanthosine/nmr/bmse000128/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000128 1 3 standards/xanthosine/nmr/bmse000128/13C/* "Time-domain (raw spectral data)" ? bmse000128 1 3 standards/xanthosine/nmr/bmse000128/peak_lists/13C.list "Peak lists" ? bmse000128 1 3 standards/xanthosine/nmr/bmse000128/spectra_png/13C.png "Spectral image" ? bmse000128 1 4 standards/xanthosine/nmr/bmse000128/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000128 1 4 standards/xanthosine/nmr/bmse000128/peak_lists/DEPT_90.list "Peak lists" ? bmse000128 1 4 standards/xanthosine/nmr/bmse000128/spectra_png/DEPT_90.png "Spectral image" ? bmse000128 1 5 standards/xanthosine/nmr/bmse000128/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000128 1 5 standards/xanthosine/nmr/bmse000128/peak_lists/DEPT_135.list "Peak lists" ? bmse000128 1 5 standards/xanthosine/nmr/bmse000128/spectra_png/DEPT_135.png "Spectral image" ? bmse000128 1 6 standards/xanthosine/nmr/bmse000128/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000128 1 6 standards/xanthosine/nmr/bmse000128/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000128 1 6 standards/xanthosine/nmr/bmse000128/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000128 1 stop_ save_ 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 _Chem_shift_reference.Details ? 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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _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 # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 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 _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? 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.Method_ID _Chem_shift_software.Method_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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C11 C 13 90.661 ? ? 1 ? ? ? C11 ? bmse000128 1 2 1 1 1 C12 C 13 75.974 ? ? 1 ? ? ? C12 ? bmse000128 1 3 1 1 1 C13 C 13 73.558 ? ? 1 ? ? ? C13 ? bmse000128 1 4 1 1 1 C14 C 13 88.532 ? ? 1 ? ? ? C14 ? bmse000128 1 5 1 1 1 C15 C 13 64.356 ? ? 1 ? ? ? C15 ? bmse000128 1 6 1 1 1 C16 C 13 155.855 ? ? 4 ? ? ? C16 ? bmse000128 1 7 1 1 1 C16 C 13 118.207 ? ? 4 ? ? ? C16 ? bmse000128 1 8 1 1 1 C17 C 13 140.061 ? ? 1 ? ? ? C17 ? bmse000128 1 9 1 1 1 C18 C 13 155.855 ? ? 4 ? ? ? C18 ? bmse000128 1 10 1 1 1 C18 C 13 118.207 ? ? 4 ? ? ? C18 ? bmse000128 1 11 1 1 1 C19 C 13 163.747 ? ? 4 ? ? ? C19 ? bmse000128 1 12 1 1 1 C19 C 13 162.276 ? ? 4 ? ? ? C19 ? bmse000128 1 13 1 1 1 C20 C 13 163.747 ? ? 4 ? ? ? C20 ? bmse000128 1 14 1 1 1 C20 C 13 162.276 ? ? 4 ? ? ? C20 ? bmse000128 1 15 1 1 1 H21 H 1 5.854 ? ? 1 ? ? ? H21 ? bmse000128 1 16 1 1 1 H22 H 1 4.762 ? ? 1 ? ? ? H22 ? bmse000128 1 17 1 1 1 H23 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 H27 H 1 7.863 ? ? 1 ? ? ? H27 ? bmse000128 1 stop_ save_ 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 7.863 ? ? ? 1 1 1 1 H27 ? bmse000128 1 2 1 ? ? 5.854 ? ? ? 1 1 1 1 H21 ? bmse000128 1 3 1 ? ? 4.762 ? ? ? 1 1 1 1 H22 ? bmse000128 1 4 1 ? ? 4.401 ? ? ? 1 1 1 1 H23 ? bmse000128 1 5 1 ? ? 4.255 ? ? ? 1 1 1 1 H24 ? bmse000128 1 6 1 ? ? 3.842 ? ? ? 1 1 1 1 H25 ? bmse000128 1 6 1 ? ? 3.842 ? ? ? 1 1 1 1 H26 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 163.748 ? ? ? 1 1 1 1 C19 ? bmse000128 2 1 1 ? ? 163.748 ? ? ? 1 1 1 1 C20 ? bmse000128 2 2 1 ? ? 162.276 ? ? ? 1 1 1 1 C19 ? bmse000128 2 2 1 ? ? 162.276 ? ? ? 1 1 1 1 C20 ? bmse000128 2 3 1 ? ? 155.855 ? ? ? 1 1 1 1 C16 ? bmse000128 2 3 1 ? ? 155.855 ? ? ? 1 1 1 1 C18 ? bmse000128 2 4 1 ? ? 140.061 ? ? ? 1 1 1 1 C17 ? bmse000128 2 5 1 ? ? 118.207 ? ? ? 1 1 1 1 C16 ? bmse000128 2 5 1 ? ? 118.207 ? ? ? 1 1 1 1 C18 ? bmse000128 2 6 1 ? ? 90.661 ? ? ? 1 1 1 1 C11 ? bmse000128 2 7 1 ? ? 88.532 ? ? ? 1 1 1 1 C14 ? bmse000128 2 8 1 ? ? 75.974 ? ? ? 1 1 1 1 C12 ? bmse000128 2 9 1 ? ? 73.558 ? ? ? 1 1 1 1 C13 ? bmse000128 2 10 1 ? ? 64.356 ? ? ? 1 1 1 1 C15 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 140.065 ? ? ? 1 1 1 1 C17 ? bmse000128 3 2 1 ? ? 90.662 ? ? ? 1 1 1 1 C11 ? bmse000128 3 3 1 ? ? 88.533 ? ? ? 1 1 1 1 C14 ? bmse000128 3 4 1 ? ? 75.976 ? ? ? 1 1 1 1 C12 ? bmse000128 3 5 1 ? ? 73.561 ? ? ? 1 1 1 1 C13 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 140.064 ? ? ? 1 1 1 1 C17 ? bmse000128 4 2 1 ? ? 90.662 ? ? ? 1 1 1 1 C11 ? bmse000128 4 3 1 ? ? 88.533 ? ? ? 1 1 1 1 C14 ? bmse000128 4 4 1 ? ? 75.976 ? ? ? 1 1 1 1 C12 ? bmse000128 4 5 1 ? ? 73.561 ? ? ? 1 1 1 1 C13 ? bmse000128 4 6 1 ? ? 64.355 ? ? ? 1 1 1 1 C15 ? 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 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _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.Method_ID _Spectral_peak_software.Method_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.Figure_of_merit _Peak.Details _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.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _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.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 7.745 ? ? ? 1 1 1 1 H27 ? bmse000128 5 1 2 ? ? 140.065 ? ? ? 1 1 1 1 C17 ? bmse000128 5 2 1 ? ? 5.728 ? ? ? 1 1 1 1 H21 ? bmse000128 5 2 2 ? ? 90.637 ? ? ? 1 1 1 1 C11 ? bmse000128 5 3 1 ? ? 4.134 ? ? ? 1 1 1 1 H24 ? bmse000128 5 3 2 ? ? 88.479 ? ? ? 1 1 1 1 C14 ? bmse000128 5 4 1 ? ? 4.649 ? ? ? 1 1 1 1 H22 ? bmse000128 5 4 2 ? ? 75.930 ? ? ? 1 1 1 1 C12 ? bmse000128 5 5 1 ? ? 4.282 ? ? ? 1 1 1 1 H23 ? bmse000128 5 5 2 ? ? 73.513 ? ? ? 1 1 1 1 C13 ? bmse000128 5 6 1 ? ? 3.779 ? ? ? 1 1 1 1 H25 ? bmse000128 5 6 1 ? ? 3.779 ? ? ? 1 1 1 1 H26 ? bmse000128 5 6 2 ? ? 64.330 ? ? ? 1 1 1 1 C15 ? bmse000128 5 7 1 ? ? 3.673 ? ? ? 1 1 1 1 H25 ? bmse000128 5 7 1 ? ? 3.673 ? ? ? 1 1 1 1 H26 ? bmse000128 5 7 2 ? ? 64.330 ? ? ? 1 1 1 1 C15 ? bmse000128 5 8 1 ? ? 3.680 ? ? ? 1 1 1 1 H25 ? bmse000128 5 8 1 ? ? 3.680 ? ? ? 1 1 1 1 H26 ? bmse000128 5 8 2 ? ? 88.486 ? ? ? 1 1 1 1 C14 ? bmse000128 5 9 1 ? ? 4.139 ? ? ? 1 1 1 1 H24 ? bmse000128 5 9 2 ? ? 64.324 ? ? ? 1 1 1 1 C15 ? bmse000128 5 10 1 ? ? 5.738 ? ? ? 1 1 1 1 H21 ? bmse000128 5 10 2 ? ? 75.920 ? ? ? 1 1 1 1 C12 ? bmse000128 5 11 1 ? ? 4.281 ? ? ? 1 1 1 1 H23 ? bmse000128 5 11 2 ? ? 75.938 ? ? ? 1 1 1 1 C12 ? bmse000128 5 12 1 ? ? 4.649 ? ? ? 1 1 1 1 H22 ? bmse000128 5 12 2 ? ? 73.518 ? ? ? 1 1 1 1 C13 ? bmse000128 5 stop_ save_