data_bmse000018 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000018 _Entry.Title D_mannose _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 D_mannose loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Francisca Jofre F. ? ? bmse000018 2 Mark Anderson M. E. ? bmse000018 3 John Markley J. L. ? bmse000018 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 bmse000018 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000018 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 32 bmse000018 "1H chemical shifts" 50 bmse000018 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" bmse000018 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000018 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000018 4 2007-10-03 2007-10-03 update Author "Transitions and assignments provided by Gareth Westler" bmse000018 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000018 6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000018 7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000018 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000018 9 2008-11-11 2008-11-11 update BMRB "corrected experiment IDs for some spectral peak lists" bmse000018 10 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000018 11 2010-11-08 2010-11-08 update BMRB "Reset sweep widths to those found in parameter files" bmse000018 12 2010-11-09 2010-11-09 update BMRB "Set NMR_STAR_version to correct version" bmse000018 13 2010-11-30 2010-11-30 update BMRB "Added 2 PDB IDs to Chem_comp_db_link" bmse000018 14 2011-01-28 2011-01-28 update BMRB "Removed previous assigned chemical shifts and peak lists" bmse000018 15 2011-01-28 2011-01-28 update BMRB "Replaced spectral data with new data and images" bmse000018 16 2011-03-28 2011-03-28 update BMRB "Reprocessed assignments for new data" bmse000018 17 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000018 18 2011-07-14 2011-07-14 update BMRB "Added or updated data for 1H at 0.5 and 2mM" bmse000018 19 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000018 20 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000018 21 2012-07-16 2012-07-16 update BMRB "removed existing assignments, existing spectral peaks" bmse000018 22 2012-07-16 2012-07-16 update BMRB "Updating transitions; fixed peak description" bmse000018 23 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000018 24 2012-07-26 2012-07-26 update BMRB "Added HSQC with short sweep widths to experiment list" bmse000018 25 2012-09-12 2012-09-12 update BMRB "Fixed erroneous sample label for 2mM 1H spectral loop" bmse000018 26 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164870 to database loop" bmse000018 27 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000018 28 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000018 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000018 _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. ? bmse000018 1 2 T. Barrett T. ? ? bmse000018 1 3 D. Benson D. A. ? bmse000018 1 4 S. Bryant S. H. ? bmse000018 1 5 K. Canese K. ? ? bmse000018 1 6 V. Chetvenin V. ? ? bmse000018 1 7 D. Church D. M. ? bmse000018 1 8 M. DiCuccio M. ? ? bmse000018 1 9 R. Edgar R. ? ? bmse000018 1 10 S. Federhen S. ? ? bmse000018 1 11 L. Geer L. Y. ? bmse000018 1 12 W. Helmberg W. ? ? bmse000018 1 13 Y. Kapustin Y. ? ? bmse000018 1 14 D. Kenton D. L. ? bmse000018 1 15 O. Khovayko O. ? ? bmse000018 1 16 D. Lipman D. J. ? bmse000018 1 17 T. Madden T. L. ? bmse000018 1 18 D. Maglott D. R. ? bmse000018 1 19 J. Ostell J. ? ? bmse000018 1 20 K. Pruitt K. D. ? bmse000018 1 21 G. Schuler G. D. ? bmse000018 1 22 L. Schriml L. M. ? bmse000018 1 23 E. Sequeira E. ? ? bmse000018 1 24 S. Sherry S. T. ? bmse000018 1 25 K. Sirotkin K. ? ? bmse000018 1 26 A. Souvorov A. ? ? bmse000018 1 27 G. Starchenko G. ? ? bmse000018 1 28 T. Suzek T. O. ? bmse000018 1 29 R. Tatusov R. ? ? bmse000018 1 30 T. Tatusova T. A. ? bmse000018 1 31 L. Bagner L. ? ? bmse000018 1 32 E. Yaschenko E. ? ? bmse000018 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000018 _Assembly.ID 1 _Assembly.Name D-(+)-Mannose _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 D_mannose 1 $D_mannose yes native no no . . . bmse000018 1 stop_ save_ save_D_mannose _Entity.Sf_category entity _Entity.Sf_framecode D_mannose _Entity.Entry_ID bmse000018 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name D-(+)-Mannose _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 bmse000018 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 bmse000018 _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 $D_mannose . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000018 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 bmse000018 _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 $D_mannose . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000018 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000018 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name D-(+)-Mannose _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5+,6?/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 no _Chem_comp.Formula 'C6 H12 O6' _Chem_comp.Formula_weight 180.1558800000 _Chem_comp.Formula_mono_iso_wt_nat 180.063388118 _Chem_comp.Formula_mono_iso_wt_13C 186.083517145 _Chem_comp.Formula_mono_iso_wt_15N 180.063388118 _Chem_comp.Formula_mono_iso_wt_13C_15N 186.083517145 _Chem_comp.Image_file_name standards/D_mannose/lit/3459.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/D_mannose/lit/3459.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 D(+)-Mannose synonym bmse000018 1 (+)-Mannose synonym bmse000018 1 Carubinose synonym bmse000018 1 D-MANNOSE synonym bmse000018 1 Seminose synonym bmse000018 1 Mannose synonym bmse000018 1 "Mannose, D-" synonym bmse000018 1 D-Mannose synonym bmse000018 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 (3S,4S,5R,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol IUPAC bmse000018 1 (3S,4S,5R,6R)-6-methyloltetrahydropyran-2,3,4,5-tetrol IUPAC_TRADITIONAL bmse000018 1 (3S,4S,5R,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol IUPAC_CAS bmse000018 1 (3S,4S,5R,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol IUPAC_OPENEYE bmse000018 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)O bmse000018 1 canonical C(C1C(C(C(C(O1)O)O)O)O)O bmse000018 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 ? ? ? ? 2.5369 1.0000 bmse000018 1 C2 C ? ? ? ? 3.4030 0.5000 bmse000018 1 C3 C ? ? ? ? 3.4030 -0.5000 bmse000018 1 C4 C ? ? ? ? 4.2690 -1.0000 bmse000018 1 C5 C ? ? ? ? 5.1350 -0.5000 bmse000018 1 C6 C ? ? ? ? 5.1350 0.5000 bmse000018 1 C7 C ? ? ? ? 6.0010 1.0000 bmse000018 1 O8 O ? ? ? ? 2.5369 -1.0000 bmse000018 1 O9 O ? ? ? ? 4.2690 -2.0000 bmse000018 1 O10 O ? ? ? ? 6.0010 -1.0000 bmse000018 1 O11 O ? ? ? ? 4.2690 1.0000 bmse000018 1 O12 O ? ? ? ? 6.0010 2.0000 bmse000018 1 H13 H ? ? ? ? 2.5369 1.6200 bmse000018 1 H14 H ? ? ? ? 2.8660 0.1900 bmse000018 1 H15 H ? ? ? ? 3.4030 -1.1200 bmse000018 1 H16 H ? ? ? ? 4.8059 -1.3100 bmse000018 1 H17 H ? ? ? ? 5.1350 -1.1200 bmse000018 1 H18 H ? ? ? ? 5.1350 1.1200 bmse000018 1 H19 H ? ? ? ? 6.2131 0.4174 bmse000018 1 H20 H ? ? ? ? 6.6116 1.1077 bmse000018 1 H21 H ? ? ? ? 2.0000 -0.6900 bmse000018 1 H22 H ? ? ? ? 3.7321 -2.3100 bmse000018 1 H23 H ? ? ? ? 6.5380 -0.6900 bmse000018 1 H24 H ? ? ? ? 6.5380 2.3100 bmse000018 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 BMRB bmse000018 1 C2 C2 BMRB bmse000018 1 C3 C3 BMRB bmse000018 1 C4 C4 BMRB bmse000018 1 C5 C5 BMRB bmse000018 1 C6 C6 BMRB bmse000018 1 C7 C7 BMRB bmse000018 1 O8 O8 BMRB bmse000018 1 O9 O9 BMRB bmse000018 1 O10 O10 BMRB bmse000018 1 O11 O11 BMRB bmse000018 1 O12 O12 BMRB bmse000018 1 H13 H13 BMRB bmse000018 1 H14 H14 BMRB bmse000018 1 H15 H15 BMRB bmse000018 1 H16 H16 BMRB bmse000018 1 H17 H17 BMRB bmse000018 1 H18 H18 BMRB bmse000018 1 H19 H19 BMRB bmse000018 1 H20 H20 BMRB bmse000018 1 H21 H21 BMRB bmse000018 1 H22 H22 BMRB bmse000018 1 H23 H23 BMRB bmse000018 1 H24 H24 BMRB bmse000018 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 C2 ? bmse000018 1 2 covalent SING O1 H13 ? bmse000018 1 3 covalent SING C2 C3 ? bmse000018 1 4 covalent SING C2 O11 ? bmse000018 1 5 covalent SING C2 H14 ? bmse000018 1 6 covalent SING C3 C4 ? bmse000018 1 7 covalent SING C3 O8 ? bmse000018 1 8 covalent SING C3 H15 ? bmse000018 1 9 covalent SING C4 C5 ? bmse000018 1 10 covalent SING C4 O9 ? bmse000018 1 11 covalent SING C4 H16 ? bmse000018 1 12 covalent SING C5 C6 ? bmse000018 1 13 covalent SING C5 O10 ? bmse000018 1 14 covalent SING C5 H17 ? bmse000018 1 15 covalent SING C6 C7 ? bmse000018 1 16 covalent SING C6 O11 ? bmse000018 1 17 covalent SING C6 H18 ? bmse000018 1 18 covalent SING C7 O12 ? bmse000018 1 19 covalent SING C7 H19 ? bmse000018 1 20 covalent SING C7 H20 ? bmse000018 1 21 covalent SING O8 H21 ? bmse000018 1 22 covalent SING O9 H22 ? bmse000018 1 23 covalent SING O10 H23 ? bmse000018 1 24 covalent SING O12 H24 ? bmse000018 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 85164870 sid ? D-(+)-Mannose ? "matching entry" ? bmse000018 1 no PubChem 161919 sid ? D-(+)-Mannose ? "matching entry" ? bmse000018 1 no PubChem 18950 cid ? D-(+)-Mannose ? "matching entry" ? bmse000018 1 no PubChem 3459 sid ? D-(+)-Mannose ? "matching entry" ? bmse000018 1 no KEGG C00159 "compound ID" ? D-(+)-Mannose ? "matching entry" ? bmse000018 1 no "CAS Registry" 147-74-0 "registry number" ? D-(+)-Mannose ? "matching entry" ? bmse000018 1 no "CAS Registry" 3458-28-4 "registry number" ? D-(+)-Mannose ? "matching entry" ? bmse000018 1 no CHEBI 16024 ? ? D-(+)-Mannose ? "matching entry" ? bmse000018 1 no NSC 26247 ? ? D-(+)-Mannose ? "matching entry" ? bmse000018 1 no EINECS 222-392-4 ? ? D-(+)-Mannose ? "matching entry" ? bmse000018 1 no PDB BMA "Chemical Component" ? D-(+)-Mannose ? "matching entry" ? bmse000018 1 no PDB MAN "Chemical Component" ? D-(+)-Mannose ? "matching entry" ? bmse000018 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 bmse000018 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000018 _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 D-mannose "natural abundance" 1 $D_mannose ? Solute 100 ? ? mM ? sigma D-mannose ? bmse000018 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000018 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000018 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000018 1 5 DSS ? ? ? ? Reference 500 ? ? uM ? ? ? ? bmse000018 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000018 _Sample.ID 2 _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 D-mannose "natural abundance" 1 $D_mannose ? Solute 0.5 ? ? mM ? sigma D-mannose ? bmse000018 2 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000018 2 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000018 2 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000018 2 5 DSS ? ? ? ? Reference 2.5 ? ? uM ? ? ? ? bmse000018 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000018 _Sample.ID 3 _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 D-mannose "natural abundance" 1 $D_mannose ? Solute 2.0 ? ? mM ? sigma D-mannose ? bmse000018 3 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000018 3 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000018 3 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000018 3 5 DSS ? ? ? ? Reference 10 ? ? uM ? ? ? ? bmse000018 3 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 bmse000018 _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 7.4 ? pH bmse000018 1 temperature 298 ? K bmse000018 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000018 _Software.ID 1 _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" ? ? bmse000018 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000018 1 Processing bmse000018 1 "Data analysis" bmse000018 1 "Peak picking" bmse000018 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000018 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000018 _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, 0.5 mM" yes ? ? 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000018 1 2 "1D 1H, 2.0 mM" yes ? ? 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000018 1 3 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000018 1 4 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000018 1 5 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000018 1 6 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000018 1 7 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000018 1 8 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000018 1 9 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000018 1 10 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000018 1 11 "2D [1H,13C]-HSQC SW small" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000018 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/D_mannose/nmr/bmse000018/1H.5/* "Time-domain (raw spectral data)" ? bmse000018 1 1 standards/D_mannose/nmr/bmse000018/spectra_png/1H.5/00.png "Spectral image" ? bmse000018 1 1 standards/D_mannose/nmr/bmse000018/spectra_png/1H.5/01.png "Spectral image" ? bmse000018 1 2 standards/D_mannose/nmr/bmse000018/1H_2/* "Time-domain (raw spectral data)" ? bmse000018 1 2 standards/D_mannose/nmr/bmse000018/spectra_png/1H_2/00.png "Spectral image" ? bmse000018 1 2 standards/D_mannose/nmr/bmse000018/spectra_png/1H_2/01.png "Spectral image" ? bmse000018 1 3 standards/D_mannose/nmr/bmse000018/1H/* "Time-domain (raw spectral data)" ? bmse000018 1 3 standards/D_mannose/nmr/bmse000018/spectra_png/1H/00.png "Spectral image" ? bmse000018 1 3 standards/D_mannose/nmr/bmse000018/spectra_png/1H/01.png "Spectral image" ? bmse000018 1 4 standards/D_mannose/nmr/bmse000018/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000018 1 4 standards/D_mannose/nmr/bmse000018/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000018 1 4 standards/D_mannose/nmr/bmse000018/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000018 1 5 standards/D_mannose/nmr/bmse000018/13C/* "Time-domain (raw spectral data)" ? bmse000018 1 5 standards/D_mannose/nmr/bmse000018/spectra_png/13C/00.png "Spectral image" ? bmse000018 1 5 standards/D_mannose/nmr/bmse000018/spectra_png/13C/01.png "Spectral image" ? bmse000018 1 6 standards/D_mannose/nmr/bmse000018/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000018 1 6 standards/D_mannose/nmr/bmse000018/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000018 1 6 standards/D_mannose/nmr/bmse000018/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000018 1 7 standards/D_mannose/nmr/bmse000018/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000018 1 7 standards/D_mannose/nmr/bmse000018/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000018 1 7 standards/D_mannose/nmr/bmse000018/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000018 1 8 standards/D_mannose/nmr/bmse000018/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000018 1 8 standards/D_mannose/nmr/bmse000018/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000018 1 8 standards/D_mannose/nmr/bmse000018/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000018 1 9 standards/D_mannose/nmr/bmse000018/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000018 1 9 standards/D_mannose/nmr/bmse000018/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000018 1 9 standards/D_mannose/nmr/bmse000018/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000018 1 10 standards/D_mannose/nmr/bmse000018/HH_COSY/* "Time-domain (raw spectral data)" ? bmse000018 1 10 standards/D_mannose/nmr/bmse000018/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000018 1 10 standards/D_mannose/nmr/bmse000018/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000018 1 11 standards/D_mannose/nmr/bmse000018/1H_13C_HSQC_SW_small/* "Time-domain (raw spectral data)" ? bmse000018 1 11 standards/D_mannose/nmr/bmse000018/spectra_png/1H_13C_HSQC_SW_small/ "Spectral image" ? bmse000018 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 bmse000018 _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 ? ? ? bmse000018 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000018 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 bmse000018 _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, 0.5 mM" 1 $sample_1 bmse000018 1 2 "1D 1H, 2.0 mM" 1 $sample_1 bmse000018 1 3 "1D 1H" 1 $sample_1 bmse000018 1 4 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000018 1 5 "1D 13C" 1 $sample_1 bmse000018 1 6 "1D DEPT90" 1 $sample_1 bmse000018 1 7 "1D DEPT135" 1 $sample_1 bmse000018 1 8 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000018 1 9 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000018 1 10 "2D [1H,1H]-COSY" 1 $sample_1 bmse000018 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_1 ? ? bmse000018 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 C2 C 13 96.771 ? ? 1 ? ? ? C2 ? bmse000018 1 2 1 1 1 C2 C 13 96.403 ? ? 1 ? ? ? C2 ? bmse000018 1 3 1 1 1 C3 C 13 78.905 ? ? 4 ? ? ? C3 ? bmse000018 1 4 1 1 1 C3 C 13 75.763 ? ? 4 ? ? ? C3 ? bmse000018 1 5 1 1 1 C3 C 13 75.127 ? ? 4 ? ? ? C3 ? bmse000018 1 6 1 1 1 C3 C 13 73.950 ? ? 4 ? ? ? C3 ? bmse000018 1 7 1 1 1 C3 C 13 73.408 ? ? 4 ? ? ? C3 ? bmse000018 1 8 1 1 1 C3 C 13 72.945 ? ? 4 ? ? ? C3 ? bmse000018 1 9 1 1 1 C3 C 13 69.561 ? ? 4 ? ? ? C3 ? bmse000018 1 10 1 1 1 C4 C 13 78.905 ? ? 4 ? ? ? C4 ? bmse000018 1 11 1 1 1 C4 C 13 75.763 ? ? 4 ? ? ? C4 ? bmse000018 1 12 1 1 1 C4 C 13 75.127 ? ? 4 ? ? ? C4 ? bmse000018 1 13 1 1 1 C4 C 13 73.950 ? ? 4 ? ? ? C4 ? bmse000018 1 14 1 1 1 C4 C 13 73.408 ? ? 4 ? ? ? C4 ? bmse000018 1 15 1 1 1 C4 C 13 72.945 ? ? 4 ? ? ? C4 ? bmse000018 1 16 1 1 1 C4 C 13 69.561 ? ? 4 ? ? ? C4 ? bmse000018 1 17 1 1 1 C5 C 13 78.905 ? ? 4 ? ? ? C5 ? bmse000018 1 18 1 1 1 C5 C 13 75.763 ? ? 4 ? ? ? C5 ? bmse000018 1 19 1 1 1 C5 C 13 75.127 ? ? 4 ? ? ? C5 ? bmse000018 1 20 1 1 1 C5 C 13 73.950 ? ? 4 ? ? ? C5 ? bmse000018 1 21 1 1 1 C5 C 13 73.408 ? ? 4 ? ? ? C5 ? bmse000018 1 22 1 1 1 C5 C 13 72.945 ? ? 4 ? ? ? C5 ? bmse000018 1 23 1 1 1 C5 C 13 69.561 ? ? 4 ? ? ? C5 ? bmse000018 1 24 1 1 1 C6 C 13 78.905 ? ? 4 ? ? ? C6 ? bmse000018 1 25 1 1 1 C6 C 13 75.763 ? ? 4 ? ? ? C6 ? bmse000018 1 26 1 1 1 C6 C 13 75.127 ? ? 4 ? ? ? C6 ? bmse000018 1 27 1 1 1 C6 C 13 73.950 ? ? 4 ? ? ? C6 ? bmse000018 1 28 1 1 1 C6 C 13 73.408 ? ? 4 ? ? ? C6 ? bmse000018 1 29 1 1 1 C6 C 13 72.945 ? ? 4 ? ? ? C6 ? bmse000018 1 30 1 1 1 C6 C 13 69.561 ? ? 4 ? ? ? C6 ? bmse000018 1 31 1 1 1 C7 C 13 69.316 ? ? 1 ? ? ? C7 ? bmse000018 1 32 1 1 1 C7 C 13 63.681 ? ? 1 ? ? ? C7 ? bmse000018 1 33 1 1 1 H14 H 1 5.170 ? ? 1 ? ? ? H14 ? bmse000018 1 34 1 1 1 H14 H 1 4.891 ? ? 1 ? ? ? H14 ? bmse000018 1 35 1 1 1 H15 H 1 3.924 ? ? 4 ? ? ? H15 ? bmse000018 1 36 1 1 1 H15 H 1 3.880 ? ? 4 ? ? ? H15 ? bmse000018 1 37 1 1 1 H15 H 1 3.851 ? ? 4 ? ? ? H15 ? bmse000018 1 38 1 1 1 H15 H 1 3.812 ? ? 4 ? ? ? H15 ? bmse000018 1 39 1 1 1 H15 H 1 3.734 ? ? 4 ? ? ? H15 ? bmse000018 1 40 1 1 1 H15 H 1 3.645 ? ? 4 ? ? ? H15 ? bmse000018 1 41 1 1 1 H15 H 1 3.560 ? ? 4 ? ? ? H15 ? bmse000018 1 42 1 1 1 H15 H 1 3.374 ? ? 4 ? ? ? H15 ? bmse000018 1 43 1 1 1 H16 H 1 3.924 ? ? 4 ? ? ? H16 ? bmse000018 1 44 1 1 1 H16 H 1 3.880 ? ? 4 ? ? ? H16 ? bmse000018 1 45 1 1 1 H16 H 1 3.851 ? ? 4 ? ? ? H16 ? bmse000018 1 46 1 1 1 H16 H 1 3.812 ? ? 4 ? ? ? H16 ? bmse000018 1 47 1 1 1 H16 H 1 3.734 ? ? 4 ? ? ? H16 ? bmse000018 1 48 1 1 1 H16 H 1 3.645 ? ? 4 ? ? ? H16 ? bmse000018 1 49 1 1 1 H16 H 1 3.560 ? ? 4 ? ? ? H16 ? bmse000018 1 50 1 1 1 H16 H 1 3.374 ? ? 4 ? ? ? H16 ? bmse000018 1 51 1 1 1 H17 H 1 3.924 ? ? 4 ? ? ? H17 ? bmse000018 1 52 1 1 1 H17 H 1 3.880 ? ? 4 ? ? ? H17 ? bmse000018 1 53 1 1 1 H17 H 1 3.851 ? ? 4 ? ? ? H17 ? bmse000018 1 54 1 1 1 H17 H 1 3.812 ? ? 4 ? ? ? H17 ? bmse000018 1 55 1 1 1 H17 H 1 3.734 ? ? 4 ? ? ? H17 ? bmse000018 1 56 1 1 1 H17 H 1 3.645 ? ? 4 ? ? ? H17 ? bmse000018 1 57 1 1 1 H17 H 1 3.560 ? ? 4 ? ? ? H17 ? bmse000018 1 58 1 1 1 H17 H 1 3.374 ? ? 4 ? ? ? H17 ? bmse000018 1 59 1 1 1 H18 H 1 3.924 ? ? 4 ? ? ? H18 ? bmse000018 1 60 1 1 1 H18 H 1 3.880 ? ? 4 ? ? ? H18 ? bmse000018 1 61 1 1 1 H18 H 1 3.851 ? ? 4 ? ? ? H18 ? bmse000018 1 62 1 1 1 H18 H 1 3.812 ? ? 4 ? ? ? H18 ? bmse000018 1 63 1 1 1 H18 H 1 3.734 ? ? 4 ? ? ? H18 ? bmse000018 1 64 1 1 1 H18 H 1 3.645 ? ? 4 ? ? ? H18 ? bmse000018 1 65 1 1 1 H18 H 1 3.560 ? ? 4 ? ? ? H18 ? bmse000018 1 66 1 1 1 H18 H 1 3.374 ? ? 4 ? ? ? H18 ? bmse000018 1 67 1 1 1 H19 H 1 3.924 ? ? 4 ? ? ? H19 ? bmse000018 1 68 1 1 1 H19 H 1 3.880 ? ? 4 ? ? ? H19 ? bmse000018 1 69 1 1 1 H19 H 1 3.851 ? ? 4 ? ? ? H19 ? bmse000018 1 70 1 1 1 H19 H 1 3.812 ? ? 4 ? ? ? H19 ? bmse000018 1 71 1 1 1 H19 H 1 3.734 ? ? 4 ? ? ? H19 ? bmse000018 1 72 1 1 1 H19 H 1 3.645 ? ? 4 ? ? ? H19 ? bmse000018 1 73 1 1 1 H19 H 1 3.560 ? ? 4 ? ? ? H19 ? bmse000018 1 74 1 1 1 H19 H 1 3.374 ? ? 4 ? ? ? H19 ? bmse000018 1 75 1 1 1 H20 H 1 3.924 ? ? 4 ? ? ? H20 ? bmse000018 1 76 1 1 1 H20 H 1 3.880 ? ? 4 ? ? ? H20 ? bmse000018 1 77 1 1 1 H20 H 1 3.851 ? ? 4 ? ? ? H20 ? bmse000018 1 78 1 1 1 H20 H 1 3.812 ? ? 4 ? ? ? H20 ? bmse000018 1 79 1 1 1 H20 H 1 3.734 ? ? 4 ? ? ? H20 ? bmse000018 1 80 1 1 1 H20 H 1 3.645 ? ? 4 ? ? ? H20 ? bmse000018 1 81 1 1 1 H20 H 1 3.560 ? ? 4 ? ? ? H20 ? bmse000018 1 82 1 1 1 H20 H 1 3.374 ? ? 4 ? ? ? H20 ? bmse000018 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 3 bmse000018 1 1 10 bmse000018 1 1 17 bmse000018 1 1 24 bmse000018 1 2 4 bmse000018 1 2 11 bmse000018 1 2 18 bmse000018 1 2 25 bmse000018 1 3 5 bmse000018 1 3 12 bmse000018 1 3 19 bmse000018 1 3 26 bmse000018 1 4 6 bmse000018 1 4 13 bmse000018 1 4 20 bmse000018 1 4 27 bmse000018 1 5 7 bmse000018 1 5 14 bmse000018 1 5 21 bmse000018 1 5 28 bmse000018 1 6 8 bmse000018 1 6 15 bmse000018 1 6 22 bmse000018 1 6 29 bmse000018 1 7 9 bmse000018 1 7 16 bmse000018 1 7 23 bmse000018 1 7 30 bmse000018 1 8 35 bmse000018 1 8 43 bmse000018 1 8 51 bmse000018 1 8 59 bmse000018 1 8 67 bmse000018 1 8 75 bmse000018 1 9 36 bmse000018 1 9 44 bmse000018 1 9 52 bmse000018 1 9 60 bmse000018 1 9 68 bmse000018 1 9 76 bmse000018 1 10 37 bmse000018 1 10 45 bmse000018 1 10 53 bmse000018 1 10 61 bmse000018 1 10 69 bmse000018 1 10 77 bmse000018 1 11 38 bmse000018 1 11 46 bmse000018 1 11 54 bmse000018 1 11 62 bmse000018 1 11 70 bmse000018 1 11 78 bmse000018 1 12 39 bmse000018 1 12 47 bmse000018 1 12 55 bmse000018 1 12 63 bmse000018 1 12 71 bmse000018 1 12 79 bmse000018 1 13 40 bmse000018 1 13 48 bmse000018 1 13 56 bmse000018 1 13 64 bmse000018 1 13 72 bmse000018 1 13 80 bmse000018 1 14 41 bmse000018 1 14 49 bmse000018 1 14 57 bmse000018 1 14 65 bmse000018 1 14 73 bmse000018 1 14 81 bmse000018 1 15 42 bmse000018 1 15 50 bmse000018 1 15 58 bmse000018 1 15 66 bmse000018 1 15 74 bmse000018 1 15 82 bmse000018 1 stop_ save_ save_spectral_peak_1Hp5 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1Hp5 _Spectral_peak_list.Entry_ID bmse000018 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 2 _Spectral_peak_list.Sample_label $sample_2 _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, 0.5 mM' _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" ? 6493.50649350649 ? ? bmse000018 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 1 $software_1 ? ? bmse000018 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000018 1 2 ? ? bmse000018 1 3 ? ? bmse000018 1 4 ? ? bmse000018 1 5 ? ? bmse000018 1 6 ? ? bmse000018 1 7 ? ? bmse000018 1 8 ? ? bmse000018 1 9 ? ? bmse000018 1 10 ? ? bmse000018 1 11 ? ? bmse000018 1 12 ? ? bmse000018 1 13 ? ? bmse000018 1 14 ? ? bmse000018 1 15 ? ? bmse000018 1 16 ? ? bmse000018 1 17 ? ? bmse000018 1 18 ? ? bmse000018 1 19 ? ? bmse000018 1 20 ? ? bmse000018 1 21 ? ? bmse000018 1 22 ? ? bmse000018 1 23 ? ? bmse000018 1 24 ? ? bmse000018 1 25 ? ? bmse000018 1 26 ? ? bmse000018 1 27 ? ? bmse000018 1 28 ? ? bmse000018 1 29 ? ? bmse000018 1 30 ? ? bmse000018 1 31 ? ? bmse000018 1 32 ? ? bmse000018 1 33 ? ? bmse000018 1 34 ? ? bmse000018 1 35 ? ? bmse000018 1 36 ? ? bmse000018 1 37 ? ? bmse000018 1 38 ? ? bmse000018 1 39 ? ? bmse000018 1 40 ? ? bmse000018 1 41 ? ? bmse000018 1 42 ? ? bmse000018 1 43 ? ? bmse000018 1 44 ? ? bmse000018 1 45 ? ? bmse000018 1 46 ? ? bmse000018 1 47 ? ? bmse000018 1 48 ? ? bmse000018 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.56 ? Height bmse000018 1 2 1.51 ? Height bmse000018 1 3 0.85 ? Height bmse000018 1 4 1.63 ? Height bmse000018 1 5 1.40 ? Height bmse000018 1 6 1.46 ? Height bmse000018 1 7 1.32 ? Height bmse000018 1 8 0.54 ? Height bmse000018 1 9 0.53 ? Height bmse000018 1 10 0.71 ? Height bmse000018 1 11 0.85 ? Height bmse000018 1 12 1.03 ? Height bmse000018 1 13 1.03 ? Height bmse000018 1 14 1.38 ? Height bmse000018 1 15 1.93 ? Height bmse000018 1 16 0.87 ? Height bmse000018 1 17 1.54 ? Height bmse000018 1 18 1.28 ? Height bmse000018 1 19 0.62 ? Height bmse000018 1 20 0.61 ? Height bmse000018 1 21 0.60 ? Height bmse000018 1 22 0.75 ? Height bmse000018 1 23 0.74 ? Height bmse000018 1 24 1.57 ? Height bmse000018 1 25 0.99 ? Height bmse000018 1 26 1.09 ? Height bmse000018 1 27 0.71 ? Height bmse000018 1 28 0.79 ? Height bmse000018 1 29 0.66 ? Height bmse000018 1 30 0.44 ? Height bmse000018 1 31 0.49 ? Height bmse000018 1 32 1.08 ? Height bmse000018 1 33 0.60 ? Height bmse000018 1 34 0.51 ? Height bmse000018 1 35 1.64 ? Height bmse000018 1 36 0.86 ? Height bmse000018 1 37 0.72 ? Height bmse000018 1 38 0.62 ? Height bmse000018 1 39 0.44 ? Height bmse000018 1 40 0.76 ? Height bmse000018 1 41 0.33 ? Height bmse000018 1 42 0.33 ? Height bmse000018 1 43 0.36 ? Height bmse000018 1 44 0.35 ? Height bmse000018 1 45 0.41 ? Height bmse000018 1 46 0.30 ? Height bmse000018 1 47 0.27 ? Height bmse000018 1 48 0.24 ? Height bmse000018 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.1720 ? bmse000018 1 2 1 5.1693 ? bmse000018 1 3 1 3.9372 ? bmse000018 1 4 1 3.9284 ? bmse000018 1 5 1 3.9241 ? bmse000018 1 6 1 3.9212 ? bmse000018 1 7 1 3.9177 ? bmse000018 1 8 1 3.9111 ? bmse000018 1 9 1 3.9067 ? bmse000018 1 10 1 3.8866 ? bmse000018 1 11 1 3.8818 ? bmse000018 1 12 1 3.8787 ? bmse000018 1 13 1 3.8747 ? bmse000018 1 14 1 3.8548 ? bmse000018 1 15 1 3.8505 ? bmse000018 1 16 1 3.8419 ? bmse000018 1 17 1 3.8291 ? bmse000018 1 18 1 3.8227 ? bmse000018 1 19 1 3.8163 ? bmse000018 1 20 1 3.8119 ? bmse000018 1 21 1 3.8084 ? bmse000018 1 22 1 3.7961 ? bmse000018 1 23 1 3.7926 ? bmse000018 1 24 1 3.7666 ? bmse000018 1 25 1 3.7549 ? bmse000018 1 26 1 3.7428 ? bmse000018 1 27 1 3.7389 ? bmse000018 1 28 1 3.7311 ? bmse000018 1 29 1 3.7261 ? bmse000018 1 30 1 3.7143 ? bmse000018 1 31 1 3.7017 ? bmse000018 1 32 1 3.6650 ? bmse000018 1 33 1 3.6603 ? bmse000018 1 34 1 3.6536 ? bmse000018 1 35 1 3.6455 ? bmse000018 1 36 1 3.6410 ? bmse000018 1 37 1 3.6343 ? bmse000018 1 38 1 3.6260 ? bmse000018 1 39 1 3.5807 ? bmse000018 1 40 1 3.5612 ? bmse000018 1 41 1 3.5418 ? bmse000018 1 42 1 3.3916 ? bmse000018 1 43 1 3.3872 ? bmse000018 1 44 1 3.3789 ? bmse000018 1 45 1 3.3741 ? bmse000018 1 46 1 3.3678 ? bmse000018 1 47 1 3.3594 ? bmse000018 1 48 1 3.3551 ? bmse000018 1 stop_ save_ save_spectral_peak_1H_2 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_2 _Spectral_peak_list.Entry_ID bmse000018 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 3 _Spectral_peak_list.Sample_label $sample_3 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 2 _Spectral_peak_list.Experiment_name '1D 1H, 2.0 mM' _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" ? 6493.50649350649 ? ? bmse000018 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 1 $software_1 ? ? bmse000018 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000018 2 2 ? ? bmse000018 2 3 ? ? bmse000018 2 4 ? ? bmse000018 2 5 ? ? bmse000018 2 6 ? ? bmse000018 2 7 ? ? bmse000018 2 8 ? ? bmse000018 2 9 ? ? bmse000018 2 10 ? ? bmse000018 2 11 ? ? bmse000018 2 12 ? ? bmse000018 2 13 ? ? bmse000018 2 14 ? ? bmse000018 2 15 ? ? bmse000018 2 16 ? ? bmse000018 2 17 ? ? bmse000018 2 18 ? ? bmse000018 2 19 ? ? bmse000018 2 20 ? ? bmse000018 2 21 ? ? bmse000018 2 22 ? ? bmse000018 2 23 ? ? bmse000018 2 24 ? ? bmse000018 2 25 ? ? bmse000018 2 26 ? ? bmse000018 2 27 ? ? bmse000018 2 28 ? ? bmse000018 2 29 ? ? bmse000018 2 30 ? ? bmse000018 2 31 ? ? bmse000018 2 32 ? ? bmse000018 2 33 ? ? bmse000018 2 34 ? ? bmse000018 2 35 ? ? bmse000018 2 36 ? ? bmse000018 2 37 ? ? bmse000018 2 38 ? ? bmse000018 2 39 ? ? bmse000018 2 40 ? ? bmse000018 2 41 ? ? bmse000018 2 42 ? ? bmse000018 2 43 ? ? bmse000018 2 44 ? ? bmse000018 2 45 ? ? bmse000018 2 46 ? ? bmse000018 2 47 ? ? bmse000018 2 48 ? ? bmse000018 2 49 ? ? bmse000018 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 2.88 ? Height bmse000018 2 2 2.84 ? Height bmse000018 2 3 1.54 ? Height bmse000018 2 4 3.03 ? Height bmse000018 2 5 2.61 ? Height bmse000018 2 6 2.76 ? Height bmse000018 2 7 2.51 ? Height bmse000018 2 8 1.04 ? Height bmse000018 2 9 1.01 ? Height bmse000018 2 10 1.32 ? Height bmse000018 2 11 1.59 ? Height bmse000018 2 12 1.94 ? Height bmse000018 2 13 1.94 ? Height bmse000018 2 14 2.54 ? Height bmse000018 2 15 3.57 ? Height bmse000018 2 16 1.66 ? Height bmse000018 2 17 2.91 ? Height bmse000018 2 18 2.44 ? Height bmse000018 2 19 1.18 ? Height bmse000018 2 20 1.17 ? Height bmse000018 2 21 1.14 ? Height bmse000018 2 22 0.78 ? Height bmse000018 2 23 1.41 ? Height bmse000018 2 24 1.43 ? Height bmse000018 2 25 2.98 ? Height bmse000018 2 26 1.89 ? Height bmse000018 2 27 2.06 ? Height bmse000018 2 28 1.36 ? Height bmse000018 2 29 1.51 ? Height bmse000018 2 30 1.29 ? Height bmse000018 2 31 0.87 ? Height bmse000018 2 32 0.94 ? Height bmse000018 2 33 2.04 ? Height bmse000018 2 34 1.16 ? Height bmse000018 2 35 0.98 ? Height bmse000018 2 36 3.12 ? Height bmse000018 2 37 1.68 ? Height bmse000018 2 38 1.41 ? Height bmse000018 2 39 1.22 ? Height bmse000018 2 40 0.87 ? Height bmse000018 2 41 1.47 ? Height bmse000018 2 42 0.65 ? Height bmse000018 2 43 0.64 ? Height bmse000018 2 44 0.68 ? Height bmse000018 2 45 0.68 ? Height bmse000018 2 46 0.78 ? Height bmse000018 2 47 0.60 ? Height bmse000018 2 48 0.54 ? Height bmse000018 2 49 0.47 ? Height bmse000018 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.1719 ? bmse000018 2 2 1 5.1692 ? bmse000018 2 3 1 3.9373 ? bmse000018 2 4 1 3.9283 ? bmse000018 2 5 1 3.9241 ? bmse000018 2 6 1 3.9211 ? bmse000018 2 7 1 3.9176 ? bmse000018 2 8 1 3.9111 ? bmse000018 2 9 1 3.9067 ? bmse000018 2 10 1 3.8866 ? bmse000018 2 11 1 3.8819 ? bmse000018 2 12 1 3.8787 ? bmse000018 2 13 1 3.8746 ? bmse000018 2 14 1 3.8549 ? bmse000018 2 15 1 3.8505 ? bmse000018 2 16 1 3.8418 ? bmse000018 2 17 1 3.8290 ? bmse000018 2 18 1 3.8226 ? bmse000018 2 19 1 3.8162 ? bmse000018 2 20 1 3.8117 ? bmse000018 2 21 1 3.8084 ? bmse000018 2 22 1 3.8047 ? bmse000018 2 23 1 3.7961 ? bmse000018 2 24 1 3.7925 ? bmse000018 2 25 1 3.7666 ? bmse000018 2 26 1 3.7548 ? bmse000018 2 27 1 3.7428 ? bmse000018 2 28 1 3.7388 ? bmse000018 2 29 1 3.7311 ? bmse000018 2 30 1 3.7260 ? bmse000018 2 31 1 3.7142 ? bmse000018 2 32 1 3.7016 ? bmse000018 2 33 1 3.6648 ? bmse000018 2 34 1 3.6602 ? bmse000018 2 35 1 3.6536 ? bmse000018 2 36 1 3.6454 ? bmse000018 2 37 1 3.6409 ? bmse000018 2 38 1 3.6342 ? bmse000018 2 39 1 3.6259 ? bmse000018 2 40 1 3.5805 ? bmse000018 2 41 1 3.5611 ? bmse000018 2 42 1 3.5416 ? bmse000018 2 43 1 3.3915 ? bmse000018 2 44 1 3.3872 ? bmse000018 2 45 1 3.3789 ? bmse000018 2 46 1 3.3741 ? bmse000018 2 47 1 3.3676 ? bmse000018 2 48 1 3.3594 ? bmse000018 2 49 1 3.3551 ? bmse000018 2 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 bmse000018 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 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" ? 6493.50649350649 ? ? bmse000018 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 1 $software_1 ? ? bmse000018 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000018 3 2 ? ? bmse000018 3 3 ? ? bmse000018 3 4 ? ? bmse000018 3 5 ? ? bmse000018 3 6 ? ? bmse000018 3 7 ? ? bmse000018 3 8 ? ? bmse000018 3 9 ? ? bmse000018 3 10 ? ? bmse000018 3 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 bmse000018 3 2 0.2 ? integration bmse000018 3 3 2.6 ? integration bmse000018 3 4 1.2 ? integration bmse000018 3 5 1.7 ? integration bmse000018 3 6 2.4 ? integration bmse000018 3 7 2.6 ? integration bmse000018 3 8 2.1 ? integration bmse000018 3 9 0.6 ? integration bmse000018 3 10 0.9 ? integration bmse000018 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 5.17 ? ? ? d bmse000018 3 2 1 4.891 ? ? ? d bmse000018 3 3 1 3.924 ? ? ? m bmse000018 3 4 1 3.88 ? ? ? m bmse000018 3 5 1 3.851 ? ? ? m bmse000018 3 6 1 3.812 ? ? ? m bmse000018 3 7 1 3.734 ? ? ? m bmse000018 3 8 1 3.645 ? ? ? m bmse000018 3 9 1 3.56 ? ? ? t bmse000018 3 10 1 3.374 ? ? ? m bmse000018 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 ? ? 5.17 ? ? ? 1 1 1 1 H14 ? bmse000018 3 2 1 ? ? 4.891 ? ? ? 1 1 1 1 H14 ? bmse000018 3 3 1 ? ? 3.924 ? ? ? 1 1 1 1 H15 ? bmse000018 3 3 1 ? ? 3.924 ? ? ? 1 1 1 1 H16 ? bmse000018 3 3 1 ? ? 3.924 ? ? ? 1 1 1 1 H17 ? bmse000018 3 3 1 ? ? 3.924 ? ? ? 1 1 1 1 H18 ? bmse000018 3 3 1 ? ? 3.924 ? ? ? 1 1 1 1 H19 ? bmse000018 3 3 1 ? ? 3.924 ? ? ? 1 1 1 1 H20 ? bmse000018 3 4 1 ? ? 3.88 ? ? ? 1 1 1 1 H15 ? bmse000018 3 4 1 ? ? 3.88 ? ? ? 1 1 1 1 H16 ? bmse000018 3 4 1 ? ? 3.88 ? ? ? 1 1 1 1 H17 ? bmse000018 3 4 1 ? ? 3.88 ? ? ? 1 1 1 1 H18 ? bmse000018 3 4 1 ? ? 3.88 ? ? ? 1 1 1 1 H19 ? bmse000018 3 4 1 ? ? 3.88 ? ? ? 1 1 1 1 H20 ? bmse000018 3 5 1 ? ? 3.851 ? ? ? 1 1 1 1 H15 ? bmse000018 3 5 1 ? ? 3.851 ? ? ? 1 1 1 1 H16 ? bmse000018 3 5 1 ? ? 3.851 ? ? ? 1 1 1 1 H17 ? bmse000018 3 5 1 ? ? 3.851 ? ? ? 1 1 1 1 H18 ? bmse000018 3 5 1 ? ? 3.851 ? ? ? 1 1 1 1 H19 ? bmse000018 3 5 1 ? ? 3.851 ? ? ? 1 1 1 1 H20 ? bmse000018 3 6 1 ? ? 3.812 ? ? ? 1 1 1 1 H15 ? bmse000018 3 6 1 ? ? 3.812 ? ? ? 1 1 1 1 H16 ? bmse000018 3 6 1 ? ? 3.812 ? ? ? 1 1 1 1 H17 ? bmse000018 3 6 1 ? ? 3.812 ? ? ? 1 1 1 1 H18 ? bmse000018 3 6 1 ? ? 3.812 ? ? ? 1 1 1 1 H19 ? bmse000018 3 6 1 ? ? 3.812 ? ? ? 1 1 1 1 H20 ? bmse000018 3 7 1 ? ? 3.734 ? ? ? 1 1 1 1 H15 ? bmse000018 3 7 1 ? ? 3.734 ? ? ? 1 1 1 1 H16 ? bmse000018 3 7 1 ? ? 3.734 ? ? ? 1 1 1 1 H17 ? bmse000018 3 7 1 ? ? 3.734 ? ? ? 1 1 1 1 H18 ? bmse000018 3 7 1 ? ? 3.734 ? ? ? 1 1 1 1 H19 ? bmse000018 3 7 1 ? ? 3.734 ? ? ? 1 1 1 1 H20 ? bmse000018 3 8 1 ? ? 3.645 ? ? ? 1 1 1 1 H15 ? bmse000018 3 8 1 ? ? 3.645 ? ? ? 1 1 1 1 H16 ? bmse000018 3 8 1 ? ? 3.645 ? ? ? 1 1 1 1 H17 ? bmse000018 3 8 1 ? ? 3.645 ? ? ? 1 1 1 1 H18 ? bmse000018 3 8 1 ? ? 3.645 ? ? ? 1 1 1 1 H19 ? bmse000018 3 8 1 ? ? 3.645 ? ? ? 1 1 1 1 H20 ? bmse000018 3 9 1 ? ? 3.56 ? ? ? 1 1 1 1 H15 ? bmse000018 3 9 1 ? ? 3.56 ? ? ? 1 1 1 1 H16 ? bmse000018 3 9 1 ? ? 3.56 ? ? ? 1 1 1 1 H17 ? bmse000018 3 9 1 ? ? 3.56 ? ? ? 1 1 1 1 H18 ? bmse000018 3 9 1 ? ? 3.56 ? ? ? 1 1 1 1 H19 ? bmse000018 3 9 1 ? ? 3.56 ? ? ? 1 1 1 1 H20 ? bmse000018 3 10 1 ? ? 3.374 ? ? ? 1 1 1 1 H15 ? bmse000018 3 10 1 ? ? 3.374 ? ? ? 1 1 1 1 H16 ? bmse000018 3 10 1 ? ? 3.374 ? ? ? 1 1 1 1 H17 ? bmse000018 3 10 1 ? ? 3.374 ? ? ? 1 1 1 1 H18 ? bmse000018 3 10 1 ? ? 3.374 ? ? ? 1 1 1 1 H19 ? bmse000018 3 10 1 ? ? 3.374 ? ? ? 1 1 1 1 H20 ? bmse000018 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000018 3 2 ? ? bmse000018 3 3 ? ? bmse000018 3 4 ? ? bmse000018 3 5 ? ? bmse000018 3 6 ? ? bmse000018 3 7 ? ? bmse000018 3 8 ? ? bmse000018 3 9 ? ? bmse000018 3 10 ? ? bmse000018 3 11 ? ? bmse000018 3 12 ? ? bmse000018 3 13 ? ? bmse000018 3 14 ? ? bmse000018 3 15 ? ? bmse000018 3 16 ? ? bmse000018 3 17 ? ? bmse000018 3 18 ? ? bmse000018 3 19 ? ? bmse000018 3 20 ? ? bmse000018 3 21 ? ? bmse000018 3 22 ? ? bmse000018 3 23 ? ? bmse000018 3 24 ? ? bmse000018 3 25 ? ? bmse000018 3 26 ? ? bmse000018 3 27 ? ? bmse000018 3 28 ? ? bmse000018 3 29 ? ? bmse000018 3 30 ? ? bmse000018 3 31 ? ? bmse000018 3 32 ? ? bmse000018 3 33 ? ? bmse000018 3 34 ? ? bmse000018 3 35 ? ? bmse000018 3 36 ? ? bmse000018 3 37 ? ? bmse000018 3 38 ? ? bmse000018 3 39 ? ? bmse000018 3 40 ? ? bmse000018 3 41 ? ? bmse000018 3 42 ? ? bmse000018 3 43 ? ? bmse000018 3 44 ? ? bmse000018 3 45 ? ? bmse000018 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 59607008 ? Height bmse000018 3 2 33589004 ? Height bmse000018 3 3 65157024 ? Height bmse000018 3 4 57989472 ? Height bmse000018 3 5 60857580 ? Height bmse000018 3 6 56088036 ? Height bmse000018 3 7 24286338 ? Height bmse000018 3 8 22965752 ? Height bmse000018 3 9 27584136 ? Height bmse000018 3 10 43848920 ? Height bmse000018 3 11 43105896 ? Height bmse000018 3 12 55287820 ? Height bmse000018 3 13 77700448 ? Height bmse000018 3 14 36558652 ? Height bmse000018 3 15 60993192 ? Height bmse000018 3 16 52618424 ? Height bmse000018 3 17 28147148 ? Height bmse000018 3 18 28048956 ? Height bmse000018 3 19 27482196 ? Height bmse000018 3 20 31321238 ? Height bmse000018 3 21 32416414 ? Height bmse000018 3 22 61157276 ? Height bmse000018 3 23 39365672 ? Height bmse000018 3 24 43613288 ? Height bmse000018 3 25 31740684 ? Height bmse000018 3 26 32262724 ? Height bmse000018 3 27 28864306 ? Height bmse000018 3 28 18299658 ? Height bmse000018 3 29 19406220 ? Height bmse000018 3 30 39830748 ? Height bmse000018 3 31 27965118 ? Height bmse000018 3 32 20798920 ? Height bmse000018 3 33 62183768 ? Height bmse000018 3 34 28870356 ? Height bmse000018 3 35 23179498 ? Height bmse000018 3 36 16420129 ? Height bmse000018 3 37 27949300 ? Height bmse000018 3 38 12299687 ? Height bmse000018 3 39 12712866 ? Height bmse000018 3 40 13643631 ? Height bmse000018 3 41 14218172 ? Height bmse000018 3 42 16815396 ? Height bmse000018 3 43 13111333 ? Height bmse000018 3 44 11067879 ? Height bmse000018 3 45 10277185 ? Height bmse000018 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.169 ? bmse000018 3 2 1 3.935 ? bmse000018 3 3 1 3.927 ? bmse000018 3 4 1 3.923 ? bmse000018 3 5 1 3.920 ? bmse000018 3 6 1 3.916 ? bmse000018 3 7 1 3.910 ? bmse000018 3 8 1 3.905 ? bmse000018 3 9 1 3.884 ? bmse000018 3 10 1 3.878 ? bmse000018 3 11 1 3.874 ? bmse000018 3 12 1 3.853 ? bmse000018 3 13 1 3.849 ? bmse000018 3 14 1 3.841 ? bmse000018 3 15 1 3.828 ? bmse000018 3 16 1 3.822 ? bmse000018 3 17 1 3.815 ? bmse000018 3 18 1 3.810 ? bmse000018 3 19 1 3.807 ? bmse000018 3 20 1 3.795 ? bmse000018 3 21 1 3.791 ? bmse000018 3 22 1 3.765 ? bmse000018 3 23 1 3.753 ? bmse000018 3 24 1 3.741 ? bmse000018 3 25 1 3.738 ? bmse000018 3 26 1 3.729 ? bmse000018 3 27 1 3.725 ? bmse000018 3 28 1 3.713 ? bmse000018 3 29 1 3.700 ? bmse000018 3 30 1 3.663 ? bmse000018 3 31 1 3.659 ? bmse000018 3 32 1 3.652 ? bmse000018 3 33 1 3.644 ? bmse000018 3 34 1 3.634 ? bmse000018 3 35 1 3.624 ? bmse000018 3 36 1 3.579 ? bmse000018 3 37 1 3.559 ? bmse000018 3 38 1 3.540 ? bmse000018 3 39 1 3.391 ? bmse000018 3 40 1 3.386 ? bmse000018 3 41 1 3.378 ? bmse000018 3 42 1 3.373 ? bmse000018 3 43 1 3.367 ? bmse000018 3 44 1 3.358 ? bmse000018 3 45 1 3.354 ? bmse000018 3 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 bmse000018 _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 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" ? 29761.9047619048 ? ? bmse000018 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 1 $software_1 ? ? bmse000018 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000018 4 2 ? ? bmse000018 4 3 ? ? bmse000018 4 4 ? ? bmse000018 4 5 ? ? bmse000018 4 6 ? ? bmse000018 4 7 ? ? bmse000018 4 8 ? ? bmse000018 4 9 ? ? bmse000018 4 10 ? ? bmse000018 4 11 ? ? bmse000018 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 96.771 ? ? ? ? bmse000018 4 2 1 96.403 ? ? ? ? bmse000018 4 3 1 78.905 ? ? ? ? bmse000018 4 4 1 75.763 ? ? ? ? bmse000018 4 5 1 75.127 ? ? ? ? bmse000018 4 6 1 73.95 ? ? ? ? bmse000018 4 7 1 73.408 ? ? ? ? bmse000018 4 8 1 72.945 ? ? ? ? bmse000018 4 9 1 69.561 ? ? ? ? bmse000018 4 10 1 69.316 ? ? ? ? bmse000018 4 11 1 63.681 ? ? ? ? bmse000018 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 ? ? 96.771 ? ? ? 1 1 1 1 C2 ? bmse000018 4 2 1 ? ? 96.403 ? ? ? 1 1 1 1 C2 ? bmse000018 4 3 1 ? ? 78.905 ? ? ? 1 1 1 1 C3 ? bmse000018 4 3 1 ? ? 78.905 ? ? ? 1 1 1 1 C4 ? bmse000018 4 3 1 ? ? 78.905 ? ? ? 1 1 1 1 C5 ? bmse000018 4 3 1 ? ? 78.905 ? ? ? 1 1 1 1 C6 ? bmse000018 4 4 1 ? ? 75.763 ? ? ? 1 1 1 1 C3 ? bmse000018 4 4 1 ? ? 75.763 ? ? ? 1 1 1 1 C4 ? bmse000018 4 4 1 ? ? 75.763 ? ? ? 1 1 1 1 C5 ? bmse000018 4 4 1 ? ? 75.763 ? ? ? 1 1 1 1 C6 ? bmse000018 4 5 1 ? ? 75.127 ? ? ? 1 1 1 1 C3 ? bmse000018 4 5 1 ? ? 75.127 ? ? ? 1 1 1 1 C4 ? bmse000018 4 5 1 ? ? 75.127 ? ? ? 1 1 1 1 C5 ? bmse000018 4 5 1 ? ? 75.127 ? ? ? 1 1 1 1 C6 ? bmse000018 4 6 1 ? ? 73.95 ? ? ? 1 1 1 1 C3 ? bmse000018 4 6 1 ? ? 73.95 ? ? ? 1 1 1 1 C4 ? bmse000018 4 6 1 ? ? 73.95 ? ? ? 1 1 1 1 C5 ? bmse000018 4 6 1 ? ? 73.95 ? ? ? 1 1 1 1 C6 ? bmse000018 4 7 1 ? ? 73.408 ? ? ? 1 1 1 1 C3 ? bmse000018 4 7 1 ? ? 73.408 ? ? ? 1 1 1 1 C4 ? bmse000018 4 7 1 ? ? 73.408 ? ? ? 1 1 1 1 C5 ? bmse000018 4 7 1 ? ? 73.408 ? ? ? 1 1 1 1 C6 ? bmse000018 4 8 1 ? ? 72.945 ? ? ? 1 1 1 1 C3 ? bmse000018 4 8 1 ? ? 72.945 ? ? ? 1 1 1 1 C4 ? bmse000018 4 8 1 ? ? 72.945 ? ? ? 1 1 1 1 C5 ? bmse000018 4 8 1 ? ? 72.945 ? ? ? 1 1 1 1 C6 ? bmse000018 4 9 1 ? ? 69.561 ? ? ? 1 1 1 1 C3 ? bmse000018 4 9 1 ? ? 69.561 ? ? ? 1 1 1 1 C4 ? bmse000018 4 9 1 ? ? 69.561 ? ? ? 1 1 1 1 C5 ? bmse000018 4 9 1 ? ? 69.561 ? ? ? 1 1 1 1 C6 ? bmse000018 4 10 1 ? ? 69.316 ? ? ? 1 1 1 1 C7 ? bmse000018 4 11 1 ? ? 63.681 ? ? ? 1 1 1 1 C7 ? bmse000018 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 ? ? bmse000018 4 2 ? ? bmse000018 4 3 ? ? bmse000018 4 4 ? ? bmse000018 4 5 ? ? bmse000018 4 6 ? ? bmse000018 4 7 ? ? bmse000018 4 8 ? ? bmse000018 4 9 ? ? bmse000018 4 10 ? ? bmse000018 4 11 ? ? bmse000018 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 210910272 ? Height bmse000018 4 2 99586320 ? Height bmse000018 4 3 82562680 ? Height bmse000018 4 4 105057048 ? Height bmse000018 4 5 210492592 ? Height bmse000018 4 6 97527408 ? Height bmse000018 4 7 211789488 ? Height bmse000018 4 8 204031088 ? Height bmse000018 4 9 174996224 ? Height bmse000018 4 10 92790568 ? Height bmse000018 4 11 191229552 ? Height bmse000018 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 96.792 ? bmse000018 4 2 1 96.421 ? bmse000018 4 3 1 78.923 ? bmse000018 4 4 1 75.783 ? bmse000018 4 5 1 75.146 ? bmse000018 4 6 1 73.971 ? bmse000018 4 7 1 73.428 ? bmse000018 4 8 1 72.966 ? bmse000018 4 9 1 69.579 ? bmse000018 4 10 1 69.334 ? bmse000018 4 11 1 63.700 ? bmse000018 4 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 bmse000018 _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 '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" ? 29761.9047619048 ? ? bmse000018 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 ? ? bmse000018 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000018 5 2 ? ? bmse000018 5 3 ? ? bmse000018 5 4 ? ? bmse000018 5 5 ? ? bmse000018 5 6 ? ? bmse000018 5 7 ? ? bmse000018 5 8 ? ? bmse000018 5 9 ? ? bmse000018 5 10 ? ? bmse000018 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 96.77 ? ? ? ? bmse000018 5 2 1 96.403 ? ? ? ? bmse000018 5 3 1 78.902 ? ? ? ? bmse000018 5 4 1 75.764 ? ? ? ? bmse000018 5 5 1 75.124 ? ? ? ? bmse000018 5 6 1 73.949 ? ? ? ? bmse000018 5 7 1 73.406 ? ? ? ? bmse000018 5 8 1 72.945 ? ? ? ? bmse000018 5 9 1 69.557 ? ? ? ? bmse000018 5 10 1 69.312 ? ? ? ? bmse000018 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 ? ? 96.77 ? ? ? 1 1 1 1 C2 ? bmse000018 5 2 1 ? ? 96.403 ? ? ? 1 1 1 1 C2 ? bmse000018 5 3 1 ? ? 78.902 ? ? ? 1 1 1 1 C3 ? bmse000018 5 3 1 ? ? 78.902 ? ? ? 1 1 1 1 C4 ? bmse000018 5 3 1 ? ? 78.902 ? ? ? 1 1 1 1 C5 ? bmse000018 5 3 1 ? ? 78.902 ? ? ? 1 1 1 1 C6 ? bmse000018 5 4 1 ? ? 75.764 ? ? ? 1 1 1 1 C3 ? bmse000018 5 4 1 ? ? 75.764 ? ? ? 1 1 1 1 C4 ? bmse000018 5 4 1 ? ? 75.764 ? ? ? 1 1 1 1 C5 ? bmse000018 5 4 1 ? ? 75.764 ? ? ? 1 1 1 1 C6 ? bmse000018 5 5 1 ? ? 75.124 ? ? ? 1 1 1 1 C3 ? bmse000018 5 5 1 ? ? 75.124 ? ? ? 1 1 1 1 C4 ? bmse000018 5 5 1 ? ? 75.124 ? ? ? 1 1 1 1 C5 ? bmse000018 5 5 1 ? ? 75.124 ? ? ? 1 1 1 1 C6 ? bmse000018 5 6 1 ? ? 73.949 ? ? ? 1 1 1 1 C3 ? bmse000018 5 6 1 ? ? 73.949 ? ? ? 1 1 1 1 C4 ? bmse000018 5 6 1 ? ? 73.949 ? ? ? 1 1 1 1 C5 ? bmse000018 5 6 1 ? ? 73.949 ? ? ? 1 1 1 1 C6 ? bmse000018 5 7 1 ? ? 73.406 ? ? ? 1 1 1 1 C3 ? bmse000018 5 7 1 ? ? 73.406 ? ? ? 1 1 1 1 C4 ? bmse000018 5 7 1 ? ? 73.406 ? ? ? 1 1 1 1 C5 ? bmse000018 5 7 1 ? ? 73.406 ? ? ? 1 1 1 1 C6 ? bmse000018 5 8 1 ? ? 72.945 ? ? ? 1 1 1 1 C3 ? bmse000018 5 8 1 ? ? 72.945 ? ? ? 1 1 1 1 C4 ? bmse000018 5 8 1 ? ? 72.945 ? ? ? 1 1 1 1 C5 ? bmse000018 5 8 1 ? ? 72.945 ? ? ? 1 1 1 1 C6 ? bmse000018 5 9 1 ? ? 69.557 ? ? ? 1 1 1 1 C3 ? bmse000018 5 9 1 ? ? 69.557 ? ? ? 1 1 1 1 C4 ? bmse000018 5 9 1 ? ? 69.557 ? ? ? 1 1 1 1 C5 ? bmse000018 5 9 1 ? ? 69.557 ? ? ? 1 1 1 1 C6 ? bmse000018 5 10 1 ? ? 69.312 ? ? ? 1 1 1 1 C3 ? bmse000018 5 10 1 ? ? 69.312 ? ? ? 1 1 1 1 C4 ? bmse000018 5 10 1 ? ? 69.312 ? ? ? 1 1 1 1 C5 ? bmse000018 5 10 1 ? ? 69.312 ? ? ? 1 1 1 1 C6 ? bmse000018 5 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 bmse000018 _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 '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" ? 29761.9047619048 ? ? bmse000018 6 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 ? ? bmse000018 6 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000018 6 2 ? ? bmse000018 6 3 ? ? bmse000018 6 4 ? ? bmse000018 6 5 ? ? bmse000018 6 6 ? ? bmse000018 6 7 ? ? bmse000018 6 8 ? ? bmse000018 6 9 ? ? bmse000018 6 10 ? ? bmse000018 6 11 ? ? bmse000018 6 12 ? ? bmse000018 6 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 96.777 ? positive ? ? bmse000018 6 2 1 96.408 ? positive ? ? bmse000018 6 3 1 78.906 ? positive ? ? bmse000018 6 4 1 75.77 ? positive ? ? bmse000018 6 5 1 75.131 ? positive ? ? bmse000018 6 6 1 73.956 ? positive ? ? bmse000018 6 7 1 73.413 ? positive ? ? bmse000018 6 8 1 72.951 ? positive ? ? bmse000018 6 9 1 69.562 ? positive ? ? bmse000018 6 10 1 69.317 ? positive ? ? bmse000018 6 11 1 63.692 ? negative ? ? bmse000018 6 12 1 63.681 ? negative ? ? bmse000018 6 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 ? ? 96.777 ? ? ? 1 1 1 1 C2 ? bmse000018 6 2 1 ? ? 96.408 ? ? ? 1 1 1 1 C2 ? bmse000018 6 3 1 ? ? 78.906 ? ? ? 1 1 1 1 C3 ? bmse000018 6 3 1 ? ? 78.906 ? ? ? 1 1 1 1 C4 ? bmse000018 6 3 1 ? ? 78.906 ? ? ? 1 1 1 1 C5 ? bmse000018 6 3 1 ? ? 78.906 ? ? ? 1 1 1 1 C6 ? bmse000018 6 4 1 ? ? 75.77 ? ? ? 1 1 1 1 C3 ? bmse000018 6 4 1 ? ? 75.77 ? ? ? 1 1 1 1 C4 ? bmse000018 6 4 1 ? ? 75.77 ? ? ? 1 1 1 1 C5 ? bmse000018 6 4 1 ? ? 75.77 ? ? ? 1 1 1 1 C6 ? bmse000018 6 5 1 ? ? 75.131 ? ? ? 1 1 1 1 C3 ? bmse000018 6 5 1 ? ? 75.131 ? ? ? 1 1 1 1 C4 ? bmse000018 6 5 1 ? ? 75.131 ? ? ? 1 1 1 1 C5 ? bmse000018 6 5 1 ? ? 75.131 ? ? ? 1 1 1 1 C6 ? bmse000018 6 6 1 ? ? 73.956 ? ? ? 1 1 1 1 C3 ? bmse000018 6 6 1 ? ? 73.956 ? ? ? 1 1 1 1 C4 ? bmse000018 6 6 1 ? ? 73.956 ? ? ? 1 1 1 1 C5 ? bmse000018 6 6 1 ? ? 73.956 ? ? ? 1 1 1 1 C6 ? bmse000018 6 7 1 ? ? 73.413 ? ? ? 1 1 1 1 C3 ? bmse000018 6 7 1 ? ? 73.413 ? ? ? 1 1 1 1 C4 ? bmse000018 6 7 1 ? ? 73.413 ? ? ? 1 1 1 1 C5 ? bmse000018 6 7 1 ? ? 73.413 ? ? ? 1 1 1 1 C6 ? bmse000018 6 8 1 ? ? 72.951 ? ? ? 1 1 1 1 C3 ? bmse000018 6 8 1 ? ? 72.951 ? ? ? 1 1 1 1 C4 ? bmse000018 6 8 1 ? ? 72.951 ? ? ? 1 1 1 1 C5 ? bmse000018 6 8 1 ? ? 72.951 ? ? ? 1 1 1 1 C6 ? bmse000018 6 9 1 ? ? 69.562 ? ? ? 1 1 1 1 C3 ? bmse000018 6 9 1 ? ? 69.562 ? ? ? 1 1 1 1 C4 ? bmse000018 6 9 1 ? ? 69.562 ? ? ? 1 1 1 1 C5 ? bmse000018 6 9 1 ? ? 69.562 ? ? ? 1 1 1 1 C6 ? bmse000018 6 10 1 ? ? 69.317 ? ? ? 1 1 1 1 C3 ? bmse000018 6 10 1 ? ? 69.317 ? ? ? 1 1 1 1 C4 ? bmse000018 6 10 1 ? ? 69.317 ? ? ? 1 1 1 1 C5 ? bmse000018 6 10 1 ? ? 69.317 ? ? ? 1 1 1 1 C6 ? bmse000018 6 11 1 ? ? 63.692 ? ? ? 1 1 1 1 C7 ? bmse000018 6 12 1 ? ? 63.681 ? ? ? 1 1 1 1 C7 ? bmse000018 6 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 bmse000018 _Spectral_peak_list.ID 7 _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 8 _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" ? 6493.50649350649 ? ? bmse000018 7 2 C 13 "Full C" ? 18854.049891114 ? ? bmse000018 7 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 ? ? bmse000018 7 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000018 7 2 ? ? bmse000018 7 3 ? ? bmse000018 7 4 ? ? bmse000018 7 5 ? ? bmse000018 7 6 ? ? bmse000018 7 7 ? ? bmse000018 7 8 ? ? bmse000018 7 9 ? ? bmse000018 7 10 ? ? bmse000018 7 11 ? ? bmse000018 7 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 5.17 ? ? ? 1JCH bmse000018 7 1 2 96.701 ? ? ? 1JCH bmse000018 7 2 1 4.887 ? ? ? 1JCH bmse000018 7 2 2 96.338 ? ? ? 1JCH bmse000018 7 3 1 3.372 ? ? ? 1JCH bmse000018 7 3 2 78.89 ? ? ? 1JCH bmse000018 7 4 1 3.642 ? ? ? 1JCH bmse000018 7 4 2 75.705 ? ? ? 1JCH bmse000018 7 5 1 3.807 ? ? ? 1JCH bmse000018 7 5 2 75.053 ? ? ? 1JCH bmse000018 7 6 1 3.921 ? ? ? 1JCH bmse000018 7 6 2 73.404 ? ? ? 1JCH bmse000018 7 7 1 3.832 ? ? ? 1JCH bmse000018 7 7 2 72.929 ? ? ? 1JCH bmse000018 7 8 1 3.644 ? ? ? 1JCH bmse000018 7 8 2 69.542 ? ? ? 1JCH bmse000018 7 9 1 3.558 ? ? ? 1JCH bmse000018 7 9 2 69.26 ? ? ? 1JCH bmse000018 7 10 1 3.866 ? ? ? 1JCH bmse000018 7 10 2 63.633 ? ? ? 1JCH bmse000018 7 11 1 3.742 ? ? ? 1JCH bmse000018 7 11 2 63.633 ? ? ? 1JCH bmse000018 7 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 ? ? 5.17 ? ? ? 1 1 1 1 H14 ? bmse000018 7 1 2 ? ? 96.701 ? ? ? 1 1 1 1 C2 ? bmse000018 7 2 1 ? ? 4.887 ? ? ? 1 1 1 1 H14 ? bmse000018 7 2 2 ? ? 96.338 ? ? ? 1 1 1 1 C2 ? bmse000018 7 3 1 ? ? 3.372 ? ? ? 1 1 1 1 H15 ? bmse000018 7 3 1 ? ? 3.372 ? ? ? 1 1 1 1 H16 ? bmse000018 7 3 1 ? ? 3.372 ? ? ? 1 1 1 1 H17 ? bmse000018 7 3 1 ? ? 3.372 ? ? ? 1 1 1 1 H18 ? bmse000018 7 3 2 ? ? 78.89 ? ? ? 1 1 1 1 C3 ? bmse000018 7 3 2 ? ? 78.89 ? ? ? 1 1 1 1 C4 ? bmse000018 7 3 2 ? ? 78.89 ? ? ? 1 1 1 1 C5 ? bmse000018 7 3 2 ? ? 78.89 ? ? ? 1 1 1 1 C6 ? bmse000018 7 4 1 ? ? 3.642 ? ? ? 1 1 1 1 H15 ? bmse000018 7 4 1 ? ? 3.642 ? ? ? 1 1 1 1 H16 ? bmse000018 7 4 1 ? ? 3.642 ? ? ? 1 1 1 1 H17 ? bmse000018 7 4 1 ? ? 3.642 ? ? ? 1 1 1 1 H18 ? bmse000018 7 4 2 ? ? 75.705 ? ? ? 1 1 1 1 C3 ? bmse000018 7 4 2 ? ? 75.705 ? ? ? 1 1 1 1 C4 ? bmse000018 7 4 2 ? ? 75.705 ? ? ? 1 1 1 1 C5 ? bmse000018 7 4 2 ? ? 75.705 ? ? ? 1 1 1 1 C6 ? bmse000018 7 5 1 ? ? 3.807 ? ? ? 1 1 1 1 H15 ? bmse000018 7 5 1 ? ? 3.807 ? ? ? 1 1 1 1 H16 ? bmse000018 7 5 1 ? ? 3.807 ? ? ? 1 1 1 1 H17 ? bmse000018 7 5 1 ? ? 3.807 ? ? ? 1 1 1 1 H18 ? bmse000018 7 5 2 ? ? 75.053 ? ? ? 1 1 1 1 C3 ? bmse000018 7 5 2 ? ? 75.053 ? ? ? 1 1 1 1 C4 ? bmse000018 7 5 2 ? ? 75.053 ? ? ? 1 1 1 1 C5 ? bmse000018 7 5 2 ? ? 75.053 ? ? ? 1 1 1 1 C6 ? bmse000018 7 6 1 ? ? 3.921 ? ? ? 1 1 1 1 H15 ? bmse000018 7 6 1 ? ? 3.921 ? ? ? 1 1 1 1 H16 ? bmse000018 7 6 1 ? ? 3.921 ? ? ? 1 1 1 1 H17 ? bmse000018 7 6 1 ? ? 3.921 ? ? ? 1 1 1 1 H18 ? bmse000018 7 6 2 ? ? 73.404 ? ? ? 1 1 1 1 C3 ? bmse000018 7 6 2 ? ? 73.404 ? ? ? 1 1 1 1 C4 ? bmse000018 7 6 2 ? ? 73.404 ? ? ? 1 1 1 1 C5 ? bmse000018 7 6 2 ? ? 73.404 ? ? ? 1 1 1 1 C6 ? bmse000018 7 7 1 ? ? 3.832 ? ? ? 1 1 1 1 H15 ? bmse000018 7 7 1 ? ? 3.832 ? ? ? 1 1 1 1 H16 ? bmse000018 7 7 1 ? ? 3.832 ? ? ? 1 1 1 1 H17 ? bmse000018 7 7 1 ? ? 3.832 ? ? ? 1 1 1 1 H18 ? bmse000018 7 7 2 ? ? 72.929 ? ? ? 1 1 1 1 C3 ? bmse000018 7 7 2 ? ? 72.929 ? ? ? 1 1 1 1 C4 ? bmse000018 7 7 2 ? ? 72.929 ? ? ? 1 1 1 1 C5 ? bmse000018 7 7 2 ? ? 72.929 ? ? ? 1 1 1 1 C6 ? bmse000018 7 8 1 ? ? 3.644 ? ? ? 1 1 1 1 H15 ? bmse000018 7 8 1 ? ? 3.644 ? ? ? 1 1 1 1 H16 ? bmse000018 7 8 1 ? ? 3.644 ? ? ? 1 1 1 1 H17 ? bmse000018 7 8 1 ? ? 3.644 ? ? ? 1 1 1 1 H18 ? bmse000018 7 8 2 ? ? 69.542 ? ? ? 1 1 1 1 C3 ? bmse000018 7 8 2 ? ? 69.542 ? ? ? 1 1 1 1 C4 ? bmse000018 7 8 2 ? ? 69.542 ? ? ? 1 1 1 1 C5 ? bmse000018 7 8 2 ? ? 69.542 ? ? ? 1 1 1 1 C6 ? bmse000018 7 9 1 ? ? 3.558 ? ? ? 1 1 1 1 H15 ? bmse000018 7 9 1 ? ? 3.558 ? ? ? 1 1 1 1 H16 ? bmse000018 7 9 1 ? ? 3.558 ? ? ? 1 1 1 1 H17 ? bmse000018 7 9 1 ? ? 3.558 ? ? ? 1 1 1 1 H18 ? bmse000018 7 9 2 ? ? 69.26 ? ? ? 1 1 1 1 C3 ? bmse000018 7 9 2 ? ? 69.26 ? ? ? 1 1 1 1 C4 ? bmse000018 7 9 2 ? ? 69.26 ? ? ? 1 1 1 1 C5 ? bmse000018 7 9 2 ? ? 69.26 ? ? ? 1 1 1 1 C6 ? bmse000018 7 10 1 ? ? 3.866 ? ? ? 1 1 1 1 H19 ? bmse000018 7 10 1 ? ? 3.866 ? ? ? 1 1 1 1 H20 ? bmse000018 7 10 2 ? ? 63.633 ? ? ? 1 1 1 1 C7 ? bmse000018 7 11 1 ? ? 3.742 ? ? ? 1 1 1 1 H19 ? bmse000018 7 11 1 ? ? 3.742 ? ? ? 1 1 1 1 H20 ? bmse000018 7 11 2 ? ? 63.633 ? ? ? 1 1 1 1 C7 ? bmse000018 7 stop_ save_