data_bmse000313 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000313 _Entry.Title beta-gentiobiose _Entry.Version_type update _Entry.Submission_date 2007-12-13 _Entry.Accession_date 2007-12-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2007-12-13 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name beta_gentiobiose 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 ? ? bmse000313 2 Ian Lewis ? ? bmse000313 3 Francisca Jofre ? ? bmse000313 4 Maud Ceulhe ? ? bmse000313 5 Mark Anderson E. ? bmse000313 6 John Markley L. ? bmse000313 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 bmse000313 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000313 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 12 bmse000313 "1H chemical shifts" 14 bmse000313 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2007-12-13 2007-12-13 original BMRB "Original spectra from MMC" bmse000313 2 2008-01-22 2008-01-22 update BMRB "bug fix: accounted for HSQC and/or HMBC" bmse000313 3 2008-02-28 2008-02-28 update BMRB "Fixed mismatch between software ids and framecodes" bmse000313 4 2008-03-21 2008-03-21 update Author "13C transition lists, 1H transition lists by Francisca Jofre" bmse000313 5 2008-03-21 2008-03-21 update Author "Assignments provided by students of Professor Catherine Bougault" bmse000313 6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000313 7 2008-07-09 2008-07-09 update BMRB "fixed misplaced 2D coordinates" bmse000313 8 2008-10-21 2008-10-21 update BMRB "Fixed IUPAC erroneous IUPAC names" bmse000313 9 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000313 10 2008-10-28 2008-10-28 update BMRB "added image and structure file paths" bmse000313 11 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000313 12 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000313 13 2010-11-10 2010-11-10 update BMRB "Reset sweep widths to those found in parameter files" bmse000313 14 2011-03-04 2011-03-04 update BMRB "Fixed peak list ID issue" bmse000313 15 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000313 16 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000313 17 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000313 18 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000313 19 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000313 20 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85165115 to database loop" bmse000313 21 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000313 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000313 _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. ? bmse000313 1 2 T. Barrett T. ? ? bmse000313 1 3 D. Benson D. A. ? bmse000313 1 4 S. Bryant S. H. ? bmse000313 1 5 K. Canese K. ? ? bmse000313 1 6 V. Chetvenin V. ? ? bmse000313 1 7 D. Church D. M. ? bmse000313 1 8 M. DiCuccio M. ? ? bmse000313 1 9 R. Edgar R. ? ? bmse000313 1 10 S. Federhen S. ? ? bmse000313 1 11 L. Geer L. Y. ? bmse000313 1 12 W. Helmberg W. ? ? bmse000313 1 13 Y. Kapustin Y. ? ? bmse000313 1 14 D. Kenton D. L. ? bmse000313 1 15 O. Khovayko O. ? ? bmse000313 1 16 D. Lipman D. J. ? bmse000313 1 17 T. Madden T. L. ? bmse000313 1 18 D. Maglott D. R. ? bmse000313 1 19 J. Ostell J. ? ? bmse000313 1 20 K. Pruitt K. D. ? bmse000313 1 21 G. Schuler G. D. ? bmse000313 1 22 L. Schriml L. M. ? bmse000313 1 23 E. Sequeira E. ? ? bmse000313 1 24 S. Sherry S. T. ? bmse000313 1 25 K. Sirotkin K. ? ? bmse000313 1 26 A. Souvorov A. ? ? bmse000313 1 27 G. Starchenko G. ? ? bmse000313 1 28 T. Suzek T. O. ? bmse000313 1 29 R. Tatusov R. ? ? bmse000313 1 30 T. Tatusova T. A. ? bmse000313 1 31 L. Bagner L. ? ? bmse000313 1 32 E. Yaschenko E. ? ? bmse000313 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000313 _Assembly.ID 1 _Assembly.Name beta-gentiobiose _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 beta-gentiobiose 1 $beta-gentiobiose yes native no no . . . bmse000313 1 stop_ save_ save_beta-gentiobiose _Entity.Sf_category entity _Entity.Sf_framecode beta-gentiobiose _Entity.Entry_ID bmse000313 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name beta-gentiobiose _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 bmse000313 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 bmse000313 _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 $beta-gentiobiose . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000313 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 bmse000313 _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 $beta-gentiobiose . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000313 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000313 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name beta-gentiobiose _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000313 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11?,12-/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 'C12 H22 O11' _Chem_comp.Formula_weight 342.29648 _Chem_comp.Formula_mono_iso_wt_nat 342.1162115493 _Chem_comp.Formula_mono_iso_wt_13C 354.1564696029 _Chem_comp.Formula_mono_iso_wt_15N 342.1162115493 _Chem_comp.Formula_mono_iso_wt_13C_15N 354.1564696029 _Chem_comp.Image_file_name standards/beta_gentiobiose/lit/5460026.png _Chem_comp.Image_file_format ? _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/beta_gentiobiose/lit/5460026.mol _Chem_comp.Struct_file_format ? _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 beta-D-glucopyranosyl-(1->6)-D-glucose synonym bmse000313 1 beta-Gentiobiose synonym bmse000313 1 Amygdalose synonym bmse000313 1 6-O-beta-D-Glucopyranosyl-D-glucose synonym bmse000313 1 6-O-beta-D-glucopyranosyl-D-glucose synonym bmse000313 1 Gentiobiose synonym bmse000313 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 ; (3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol ; PUBCHEM_IUPAC_NAME bmse000313 1 ; (3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000313 1 ; (3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000313 1 ; (3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-tetrahydropyranyl]oxymethyl]tetrahydropyran-2,3,4,5-tetrol ; PUBCHEM_IUPAC_CAS_NAME bmse000313 1 ; (3R,4S,5S,6R)-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000313 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O bmse000313 1 isomeric C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O bmse000313 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 ? ? ? ? 4.2690 -0.5000 bmse000313 1 O2 O ? ? ? ? 7.7331 0.5000 bmse000313 1 O3 O ? ? ? ? 6.0010 -0.5000 bmse000313 1 O4 O ? ? ? ? 6.0010 2.5000 bmse000313 1 O5 O ? ? ? ? 6.0010 -2.5000 bmse000313 1 O6 O ? ? ? ? 4.2690 -3.5000 bmse000313 1 O7 O ? ? ? ? 2.5369 -2.5000 bmse000313 1 O8 O ? ? ? ? 7.7331 3.5000 bmse000313 1 O9 O ? ? ? ? 9.4651 2.5000 bmse000313 1 O10 O ? ? ? ? 9.4651 0.5000 bmse000313 1 O11 O ? ? ? ? 2.5369 0.5000 bmse000313 1 C12 C ? ? ? ? 6.8671 1.0000 bmse000313 1 C13 C ? ? ? ? 6.8671 2.0000 bmse000313 1 C14 C ? ? ? ? 5.1350 -2.0000 bmse000313 1 C15 C ? ? ? ? 4.2690 -2.5000 bmse000313 1 C16 C ? ? ? ? 5.1350 -1.0000 bmse000313 1 C17 C ? ? ? ? 3.4030 -2.0000 bmse000313 1 C18 C ? ? ? ? 7.7331 2.5000 bmse000313 1 C19 C ? ? ? ? 3.4030 -1.0000 bmse000313 1 C20 C ? ? ? ? 8.5991 2.0000 bmse000313 1 C21 C ? ? ? ? 6.0010 0.5000 bmse000313 1 C22 C ? ? ? ? 8.5991 1.0000 bmse000313 1 C23 C ? ? ? ? 2.5369 -0.5000 bmse000313 1 H24 H ? ? ? ? 6.8671 0.3800 bmse000313 1 H25 H ? ? ? ? 6.3301 1.6900 bmse000313 1 H26 H ? ? ? ? 5.1350 -2.6200 bmse000313 1 H27 H ? ? ? ? 4.8059 -2.8100 bmse000313 1 H28 H ? ? ? ? 5.1350 -0.3800 bmse000313 1 H29 H ? ? ? ? 3.4030 -2.6200 bmse000313 1 H30 H ? ? ? ? 8.2700 2.8100 bmse000313 1 H31 H ? ? ? ? 3.4030 -0.3800 bmse000313 1 H32 H ? ? ? ? 8.5991 2.6200 bmse000313 1 H33 H ? ? ? ? 5.3905 0.3923 bmse000313 1 H34 H ? ? ? ? 5.7890 1.0826 bmse000313 1 H35 H ? ? ? ? 8.5991 0.3800 bmse000313 1 H36 H ? ? ? ? 2.3249 -1.0826 bmse000313 1 H37 H ? ? ? ? 1.9264 -0.3923 bmse000313 1 H38 H ? ? ? ? 6.0010 3.1200 bmse000313 1 H39 H ? ? ? ? 6.5380 -2.1900 bmse000313 1 H40 H ? ? ? ? 3.7321 -3.8100 bmse000313 1 H41 H ? ? ? ? 2.0000 -2.1900 bmse000313 1 H42 H ? ? ? ? 8.2700 3.8100 bmse000313 1 H43 H ? ? ? ? 10.0021 2.1900 bmse000313 1 H44 H ? ? ? ? 9.4651 -0.1200 bmse000313 1 H45 H ? ? ? ? 2.0000 0.8100 bmse000313 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 bmse000313 1 O2 O2 BMRB bmse000313 1 O3 O3 BMRB bmse000313 1 O4 O4 BMRB bmse000313 1 O5 O5 BMRB bmse000313 1 O6 O6 BMRB bmse000313 1 O7 O7 BMRB bmse000313 1 O8 O8 BMRB bmse000313 1 O9 O9 BMRB bmse000313 1 O10 O10 BMRB bmse000313 1 O11 O11 BMRB bmse000313 1 C12 C12 BMRB bmse000313 1 C13 C13 BMRB bmse000313 1 C14 C14 BMRB bmse000313 1 C15 C15 BMRB bmse000313 1 C16 C16 BMRB bmse000313 1 C17 C17 BMRB bmse000313 1 C18 C18 BMRB bmse000313 1 C19 C19 BMRB bmse000313 1 C20 C20 BMRB bmse000313 1 C21 C21 BMRB bmse000313 1 C22 C22 BMRB bmse000313 1 C23 C23 BMRB bmse000313 1 H24 H24 BMRB bmse000313 1 H25 H25 BMRB bmse000313 1 H26 H26 BMRB bmse000313 1 H27 H27 BMRB bmse000313 1 H28 H28 BMRB bmse000313 1 H29 H29 BMRB bmse000313 1 H30 H30 BMRB bmse000313 1 H31 H31 BMRB bmse000313 1 H32 H32 BMRB bmse000313 1 H33 H33 BMRB bmse000313 1 H34 H34 BMRB bmse000313 1 H35 H35 BMRB bmse000313 1 H36 H36 BMRB bmse000313 1 H37 H37 BMRB bmse000313 1 H38 H38 BMRB bmse000313 1 H39 H39 BMRB bmse000313 1 H40 H40 BMRB bmse000313 1 H41 H41 BMRB bmse000313 1 H42 H42 BMRB bmse000313 1 H43 H43 BMRB bmse000313 1 H44 H44 BMRB bmse000313 1 H45 H45 BMRB bmse000313 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 C16 ? bmse000313 1 2 covalent SING O1 C19 ? bmse000313 1 3 covalent SING O2 C12 ? bmse000313 1 4 covalent SING O2 C22 ? bmse000313 1 5 covalent SING C16 O3 ? bmse000313 1 6 covalent SING O3 C21 ? bmse000313 1 7 covalent SING C13 O4 ? bmse000313 1 8 covalent SING O4 H38 ? bmse000313 1 9 covalent SING C14 O5 ? bmse000313 1 10 covalent SING O5 H39 ? bmse000313 1 11 covalent SING C15 O6 ? bmse000313 1 12 covalent SING O6 H40 ? bmse000313 1 13 covalent SING C17 O7 ? bmse000313 1 14 covalent SING O7 H41 ? bmse000313 1 15 covalent SING C18 O8 ? bmse000313 1 16 covalent SING O8 H42 ? bmse000313 1 17 covalent SING C20 O9 ? bmse000313 1 18 covalent SING O9 H43 ? bmse000313 1 19 covalent SING O10 C22 ? bmse000313 1 20 covalent SING O10 H44 ? bmse000313 1 21 covalent SING O11 C23 ? bmse000313 1 22 covalent SING O11 H45 ? bmse000313 1 23 covalent SING C12 C13 ? bmse000313 1 24 covalent SING C12 C21 ? bmse000313 1 25 covalent SING C12 H24 ? bmse000313 1 26 covalent SING C13 C18 ? bmse000313 1 27 covalent SING C13 H25 ? bmse000313 1 28 covalent SING C14 C15 ? bmse000313 1 29 covalent SING C14 C16 ? bmse000313 1 30 covalent SING C14 H26 ? bmse000313 1 31 covalent SING C15 C17 ? bmse000313 1 32 covalent SING C15 H27 ? bmse000313 1 33 covalent SING C16 H28 ? bmse000313 1 34 covalent SING C17 C19 ? bmse000313 1 35 covalent SING C17 H29 ? bmse000313 1 36 covalent SING C18 C20 ? bmse000313 1 37 covalent SING C18 H30 ? bmse000313 1 38 covalent SING C19 C23 ? bmse000313 1 39 covalent SING C19 H31 ? bmse000313 1 40 covalent SING C20 C22 ? bmse000313 1 41 covalent SING C20 H32 ? bmse000313 1 42 covalent SING C21 H33 ? bmse000313 1 43 covalent SING C21 H34 ? bmse000313 1 44 covalent SING C22 H35 ? bmse000313 1 45 covalent SING C23 H36 ? bmse000313 1 46 covalent SING C23 H37 ? bmse000313 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 85165115 sid ? beta-gentiobiose ? "matching entry" ? bmse000313 1 no PubChem 5460026 cid ? beta-gentiobiose ? "matching entry" ? bmse000313 1 no PubChem 11688185 sid ? beta-gentiobiose ? "matching entry" ? bmse000313 1 no PubChem 16208044 sid ? beta-gentiobiose ? "matching entry" ? bmse000313 1 no PubChem 8144404 sid ? beta-gentiobiose ? "matching entry" ? bmse000313 1 no PubChem 39442845 sid ? beta-gentiobiose ? "matching entry" ? bmse000313 1 no PubChem 24895110 sid ? beta-gentiobiose ? "matching entry" ? bmse000313 1 no "Thomson Pharma" 01470155 ? ? beta-gentiobiose ? "matching entry" ? bmse000313 1 no ChEBI CHEBI:28066 ? ? beta-gentiobiose ? "matching entry" ? bmse000313 1 no ChemSpider 4573714 ? ? beta-gentiobiose ? "matching entry" ? bmse000313 1 no DiscoveryGate 5460026 ? ? beta-gentiobiose ? "matching entry" ? bmse000313 1 no Sigma-Aldrich G3000_SIGMA ? ? beta-gentiobiose ? "matching entry" ? bmse000313 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 bmse000313 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000313 _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 beta-gentiobiose "natural abundance" 1 $beta-gentiobiose ? Solute 100 ? ? mM ? sigma beta-gentiobiose ? bmse000313 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000313 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000313 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000313 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000313 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 bmse000313 _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 bmse000313 1 temperature 298 ? K bmse000313 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000313 _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" ? ? bmse000313 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000313 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000313 _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" ? ? bmse000313 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000313 2 Processing bmse000313 2 "Data analysis" bmse000313 2 "Peak picking" bmse000313 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000313 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _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" ? ? bmse000313 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000313 3 "Peak picking" bmse000313 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000313 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000313 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000313 4 "Peak picking" bmse000313 4 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000313 _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 bmse000313 _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_500 ? ? bmse000313 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000313 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000313 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000313 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000313 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000313 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000313 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/beta_gentiobiose/nmr/bmse000313/1H/* "Time-domain (raw spectral data)" ? bmse000313 1 1 standards/beta_gentiobiose/nmr/bmse000313/spectra_png/1H.png "Spectral image" ? bmse000313 1 2 standards/beta_gentiobiose/nmr/bmse000313/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000313 1 2 standards/beta_gentiobiose/nmr/bmse000313/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000313 1 3 standards/beta_gentiobiose/nmr/bmse000313/13C/* "Time-domain (raw spectral data)" ? bmse000313 1 3 standards/beta_gentiobiose/nmr/bmse000313/spectra_png/13C.png "Spectral image" ? bmse000313 1 4 standards/beta_gentiobiose/nmr/bmse000313/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000313 1 4 standards/beta_gentiobiose/nmr/bmse000313/spectra_png/DEPT_90.png "Spectral image" ? bmse000313 1 5 standards/beta_gentiobiose/nmr/bmse000313/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000313 1 5 standards/beta_gentiobiose/nmr/bmse000313/spectra_png/DEPT_135.png "Spectral image" ? bmse000313 1 6 standards/beta_gentiobiose/nmr/bmse000313/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000313 1 6 standards/beta_gentiobiose/nmr/bmse000313/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000313 1 7 standards/beta_gentiobiose/nmr/bmse000313/1H_13C_HMBC/* "Time-domain (raw spectral data)" ? bmse000313 1 7 standards/beta_gentiobiose/nmr/bmse000313/spectra_png/1H_13C_HMBC.png "Spectral image" ? bmse000313 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 bmse000313 _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 ? ? ? bmse000313 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000313 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 bmse000313 _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.Chem_shift_1H_err ? _Assigned_chem_shift_list.Chem_shift_13C_err ? _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 bmse000313 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000313 1 3 "1D 13C" 1 $sample_1 bmse000313 1 4 "1D DEPT90" 1 $sample_1 bmse000313 1 5 "1D DEPT135" 1 $sample_1 bmse000313 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000313 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000313 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_2 ? ? bmse000313 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 C12 C 13 77.589 0.01 ? 1 ? ? ? C12 ? bmse000313 1 2 1 1 1 C13 C 13 72.1797 0.01 ? 1 ? ? ? C13 ? bmse000313 1 3 1 1 1 C14 C 13 75.7944 0.01 ? 1 ? ? ? C14 ? bmse000313 1 4 1 1 1 C15 C 13 78.3387 0.01 ? 1 ? ? ? C15 ? bmse000313 1 5 1 1 1 C16 C 13 105.3979 0.01 ? 1 ? ? ? C16 ? bmse000313 1 6 1 1 1 C17 C 13 72.3108 0.01 ? 1 ? ? ? C17 ? bmse000313 1 7 1 1 1 C18 C 13 78.3387 0.01 ? 1 ? ? ? C18 ? bmse000313 1 8 1 1 1 C19 C 13 78.6321 0.01 ? 1 ? ? ? C19 ? bmse000313 1 9 1 1 1 C20 C 13 76.7283 0.01 ? 1 ? ? ? C20 ? bmse000313 1 10 1 1 1 C21 C 13 71.5182 0.01 ? 1 ? ? ? C21 ? bmse000313 1 11 1 1 1 C22 C 13 98.6873 0.01 ? 1 ? ? ? C22 ? bmse000313 1 12 1 1 1 C23 C 13 63.42 0.01 ? 1 ? ? ? C23 ? bmse000313 1 13 1 1 1 H24 H 1 3.619 0.005 ? 1 ? ? ? H24 ? bmse000313 1 14 1 1 1 H25 H 1 3.4724 0.005 ? 1 ? ? ? H25 ? bmse000313 1 15 1 1 1 H26 H 1 3.5022 0.005 ? 1 ? ? ? H26 ? bmse000313 1 16 1 1 1 H27 H 1 3.3083 0.005 ? 1 ? ? ? H27 ? bmse000313 1 17 1 1 1 H28 H 1 4.4948 0.005 ? 1 ? ? ? H28 ? bmse000313 1 18 1 1 1 H29 H 1 3.3768 0.005 ? 1 ? ? ? H29 ? bmse000313 1 19 1 1 1 H30 H 1 3.2465 0.005 ? 1 ? ? ? H30 ? bmse000313 1 20 1 1 1 H31 H 1 3.4724 0.005 ? 1 ? ? ? H31 ? bmse000313 1 21 1 1 1 H32 H 1 3.4842 0.005 ? 1 ? ? ? H32 ? bmse000313 1 22 1 1 1 H33 H 1 4.19365 0.005 ? 2 ? ? ? H33 ? bmse000313 1 23 1 1 1 H34 H 1 3.8357 0.005 ? 2 ? ? ? H34 ? bmse000313 1 24 1 1 1 H35 H 1 4.645 0.005 ? 1 ? ? ? H35 ? bmse000313 1 25 1 1 1 H36 H 1 3.9083 0.005 ? 2 ? ? ? H36 ? bmse000313 1 26 1 1 1 H37 H 1 3.73 0.005 ? 2 ? ? ? H37 ? bmse000313 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 bmse000313 _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" ? 7002.80112044818 ? ? bmse000313 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 ? ? bmse000313 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000313 1 2 ? ? bmse000313 1 3 ? ? bmse000313 1 4 ? ? bmse000313 1 5 ? ? bmse000313 1 6 ? ? bmse000313 1 7 ? ? bmse000313 1 8 ? ? bmse000313 1 9 ? ? bmse000313 1 10 ? ? bmse000313 1 11 ? ? bmse000313 1 12 ? ? bmse000313 1 13 ? ? bmse000313 1 14 ? ? bmse000313 1 15 ? ? bmse000313 1 16 ? ? bmse000313 1 17 ? ? bmse000313 1 18 ? ? bmse000313 1 19 ? ? bmse000313 1 20 ? ? bmse000313 1 21 ? ? bmse000313 1 22 ? ? bmse000313 1 23 ? ? bmse000313 1 24 ? ? bmse000313 1 25 ? ? bmse000313 1 26 ? ? bmse000313 1 27 ? ? bmse000313 1 28 ? ? bmse000313 1 29 ? ? bmse000313 1 30 ? ? bmse000313 1 31 ? ? bmse000313 1 32 ? ? bmse000313 1 33 ? ? bmse000313 1 34 ? ? bmse000313 1 35 ? ? bmse000313 1 36 ? ? bmse000313 1 37 ? ? bmse000313 1 38 ? ? bmse000313 1 39 ? ? bmse000313 1 40 ? ? bmse000313 1 41 ? ? bmse000313 1 42 ? ? bmse000313 1 43 ? ? bmse000313 1 44 ? ? bmse000313 1 45 ? ? bmse000313 1 46 ? ? bmse000313 1 47 ? ? bmse000313 1 48 ? ? bmse000313 1 49 ? ? bmse000313 1 50 ? ? bmse000313 1 51 ? ? bmse000313 1 52 ? ? bmse000313 1 53 ? ? bmse000313 1 54 ? ? bmse000313 1 55 ? ? bmse000313 1 56 ? ? bmse000313 1 57 ? ? bmse000313 1 58 ? ? bmse000313 1 59 ? ? bmse000313 1 60 ? ? bmse000313 1 61 ? ? bmse000313 1 62 ? ? bmse000313 1 63 ? ? bmse000313 1 64 ? ? bmse000313 1 65 ? ? bmse000313 1 66 ? ? bmse000313 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 2.9 ? integration bmse000313 1 2 2.94 ? integration bmse000313 1 3 4.04 ? integration bmse000313 1 4 4.23 ? integration bmse000313 1 5 5.58 ? integration bmse000313 1 6 7.9 ? integration bmse000313 1 7 3.47 ? integration bmse000313 1 8 3.38 ? integration bmse000313 1 9 3.5 ? integration bmse000313 1 10 4.03 ? integration bmse000313 1 11 3.88 ? integration bmse000313 1 12 1.94 ? integration bmse000313 1 13 2.02 ? integration bmse000313 1 14 2.31 ? integration bmse000313 1 15 2.28 ? integration bmse000313 1 16 1.06 ? integration bmse000313 1 17 1.34 ? integration bmse000313 1 18 1.26 ? integration bmse000313 1 19 1.45 ? integration bmse000313 1 20 5.18 ? integration bmse000313 1 21 7.36 ? integration bmse000313 1 22 2.3 ? integration bmse000313 1 23 2.14 ? integration bmse000313 1 24 2.1 ? integration bmse000313 1 25 3.37 ? integration bmse000313 1 26 3.65 ? integration bmse000313 1 27 3.06 ? integration bmse000313 1 28 3.14 ? integration bmse000313 1 29 4.99 ? integration bmse000313 1 30 6.56 ? integration bmse000313 1 31 5.12 ? integration bmse000313 1 32 4.58 ? integration bmse000313 1 33 5.06 ? integration bmse000313 1 34 2.38 ? integration bmse000313 1 35 2.13 ? integration bmse000313 1 36 3.19 ? integration bmse000313 1 37 2.44 ? integration bmse000313 1 38 0.51 ? integration bmse000313 1 39 2.44 ? integration bmse000313 1 40 2.39 ? integration bmse000313 1 41 2.18 ? integration bmse000313 1 42 2.89 ? integration bmse000313 1 43 5.4 ? integration bmse000313 1 44 2.72 ? integration bmse000313 1 45 10.76 ? integration bmse000313 1 46 7.09 ? integration bmse000313 1 47 12.25 ? integration bmse000313 1 48 12.5 ? integration bmse000313 1 49 8.88 ? integration bmse000313 1 50 5.11 ? integration bmse000313 1 51 4.69 ? integration bmse000313 1 52 7.57 ? integration bmse000313 1 53 7.95 ? integration bmse000313 1 54 2.73 ? integration bmse000313 1 55 3.33 ? integration bmse000313 1 56 0.71 ? integration bmse000313 1 57 3.62 ? integration bmse000313 1 58 2.55 ? integration bmse000313 1 59 4.65 ? integration bmse000313 1 60 4.59 ? integration bmse000313 1 61 3.54 ? integration bmse000313 1 62 3.1 ? integration bmse000313 1 63 2 ? integration bmse000313 1 64 2.68 ? integration bmse000313 1 65 4.06 ? integration bmse000313 1 66 2.29 ? integration bmse000313 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.2224 ? d bmse000313 1 2 1 5.215 ? d bmse000313 1 3 1 4.6529 ? d bmse000313 1 4 1 4.637 ? d bmse000313 1 5 1 4.5112 ? t bmse000313 1 6 1 4.4948 ? t bmse000313 1 7 1 4.4777 ? t bmse000313 1 8 1 4.2066 ? dd bmse000313 1 9 1 4.2034 ? dd bmse000313 1 10 1 4.1838 ? dd bmse000313 1 11 1 4.1807 ? dd bmse000313 1 12 1 4.1515 ? dd bmse000313 1 13 1 4.1482 ? dd bmse000313 1 14 1 4.1287 ? dd bmse000313 1 15 1 4.1255 ? dd bmse000313 1 16 1 3.9876 ? m bmse000313 1 17 1 3.981 ? m bmse000313 1 18 1 3.9675 ? m bmse000313 1 19 1 3.9609 ? m bmse000313 1 20 1 3.9207 ? dt bmse000313 1 21 1 3.8958 ? dt bmse000313 1 22 1 3.8825 ? dd bmse000313 1 23 1 3.8697 ? dd bmse000313 1 24 1 3.8593 ? dd bmse000313 1 25 1 3.8532 ? dd bmse000313 1 26 1 3.8412 ? dd bmse000313 1 27 1 3.8302 ? dd bmse000313 1 28 1 3.8182 ? dd bmse000313 1 29 1 3.7355 ? dd bmse000313 1 30 1 3.724 ? dd bmse000313 1 31 1 3.7105 ? t bmse000313 1 32 1 3.7061 ? dd bmse000313 1 33 1 3.6992 ? dd bmse000313 1 34 1 3.6869 ? t bmse000313 1 35 1 3.6336 ? t bmse000313 1 36 1 3.6183 ? t bmse000313 1 37 1 3.6062 ? t bmse000313 1 38 1 3.5571 ? dd bmse000313 1 39 1 3.5436 ? dd bmse000313 1 40 1 3.5361 ? dd bmse000313 1 41 1 3.524 ? dd bmse000313 1 42 1 3.5161 ? m bmse000313 1 43 1 3.5115 ? t bmse000313 1 44 1 3.5022 ? t bmse000313 1 45 1 3.4928 ? t bmse000313 1 46 1 3.4842 ? m bmse000313 1 47 1 3.4724 ? m bmse000313 1 48 1 3.4692 ? m bmse000313 1 49 1 3.4533 ? m bmse000313 1 50 1 3.4431 ? m bmse000313 1 51 1 3.4373 ? m bmse000313 1 52 1 3.4014 ? t bmse000313 1 53 1 3.3828 ? t bmse000313 1 54 1 3.3768 ? t bmse000313 1 55 1 3.3638 ? t bmse000313 1 56 1 3.3409 ? m bmse000313 1 57 1 3.3266 ? m bmse000313 1 58 1 3.3203 ? m bmse000313 1 59 1 3.3103 ? m bmse000313 1 60 1 3.3083 ? m bmse000313 1 61 1 3.3047 ? m bmse000313 1 62 1 3.2919 ? m bmse000313 1 63 1 3.2857 ? m bmse000313 1 64 1 3.263 ? t bmse000313 1 65 1 3.2465 ? t bmse000313 1 66 1 3.2291 ? t bmse000313 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_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 ? ? 5.2224 ? ? ? 1 1 1 H35 "anomeric configuration, minor form" bmse000313 1 2 1 ? ? 5.215 ? ? ? 1 1 1 H35 "anomeric configuration, minor form" bmse000313 1 3 1 ? ? 4.6529 ? ? ? 1 1 1 H35 "major form" bmse000313 1 4 1 ? ? 4.637 ? ? ? 1 1 1 H35 "major form" bmse000313 1 5 1 ? ? 4.5112 ? ? ? 1 1 1 H28 ? bmse000313 1 6 1 ? ? 4.4948 ? ? ? 1 1 1 H28 ? bmse000313 1 7 1 ? ? 4.4777 ? ? ? 1 1 1 H28 ? bmse000313 1 8 1 ? ? 4.2066 ? ? ? 1 1 1 H33 "major form" bmse000313 1 9 1 ? ? 4.2034 ? ? ? 1 1 1 H33 "major form" bmse000313 1 10 1 ? ? 4.1838 ? ? ? 1 1 1 H33 "major form" bmse000313 1 11 1 ? ? 4.1807 ? ? ? 1 1 1 H33 "major form" bmse000313 1 12 1 ? ? 4.1515 ? ? ? 1 1 1 H33 "anomeric configuration, minor form" bmse000313 1 13 1 ? ? 4.1482 ? ? ? 1 1 1 H33 "anomeric configuration, minor form" bmse000313 1 14 1 ? ? 4.1287 ? ? ? 1 1 1 H33 "anomeric configuration, minor form" bmse000313 1 15 1 ? ? 4.1255 ? ? ? 1 1 1 H33 "anomeric configuration, minor form" bmse000313 1 16 1 ? ? 3.9876 ? ? ? 1 1 1 H24 "anomeric configuration, minor form" bmse000313 1 17 1 ? ? 3.981 ? ? ? 1 1 1 H24 "anomeric configuration, minor form" bmse000313 1 18 1 ? ? 3.9675 ? ? ? 1 1 1 H24 "anomeric configuration, minor form" bmse000313 1 19 1 ? ? 3.9609 ? ? ? 1 1 1 H24 "anomeric configuration, minor form" bmse000313 1 20 1 ? ? 3.9207 ? ? ? 1 1 1 H36 ? bmse000313 1 21 1 ? ? 3.8958 ? ? ? 1 1 1 H36 ? bmse000313 1 22 1 ? ? 3.8825 ? ? ? 1 1 1 H34 "anomeric configuration, minor form" bmse000313 1 23 1 ? ? 3.8697 ? ? ? 1 1 1 H34 "anomeric configuration, minor form" bmse000313 1 24 1 ? ? 3.8593 ? ? ? 1 1 1 H34 "anomeric configuration, minor form" bmse000313 1 25 1 ? ? 3.8532 ? ? ? 1 1 1 H34 "major form" bmse000313 1 26 1 ? ? 3.8412 ? ? ? 1 1 1 H34 "major form" bmse000313 1 27 1 ? ? 3.8302 ? ? ? 1 1 1 H34 "major form" bmse000313 1 28 1 ? ? 3.8182 ? ? ? 1 1 1 H34 "major form" bmse000313 1 29 1 ? ? 3.7355 ? ? ? 1 1 1 H37 ? bmse000313 1 30 1 ? ? 3.724 ? ? ? 1 1 1 H37 ? bmse000313 1 31 1 ? ? 3.7105 ? ? ? 1 1 1 H30 "anomeric configuration, minor form" bmse000313 1 32 1 ? ? 3.7061 ? ? ? 1 1 1 H37 ? bmse000313 1 33 1 ? ? 3.6992 ? ? ? 1 1 1 H37 ? bmse000313 1 34 1 ? ? 3.6869 ? ? ? 1 1 1 H30 "anomeric configuration, minor form" bmse000313 1 35 1 ? ? 3.6336 ? ? ? 1 1 1 H24 "major form" bmse000313 1 36 1 ? ? 3.6183 ? ? ? 1 1 1 H24 "major form" bmse000313 1 37 1 ? ? 3.6062 ? ? ? 1 1 1 H24 "major form" bmse000313 1 38 1 ? ? 3.5571 ? ? ? 1 1 1 H32 "anomeric configuration, minor form" bmse000313 1 39 1 ? ? 3.5436 ? ? ? 1 1 1 H32 "anomeric configuration, minor form" bmse000313 1 40 1 ? ? 3.5361 ? ? ? 1 1 1 H32 "anomeric configuration, minor form" bmse000313 1 41 1 ? ? 3.524 ? ? ? 1 1 1 H32 "anomeric configuration, minor form" bmse000313 1 41 1 ? ? 3.524 ? ? ? 1 1 1 H26 "anomeric configuration, minor form" bmse000313 1 42 1 ? ? 3.5161 ? ? ? 1 1 1 H25 "anomeric configuration, minor form" bmse000313 1 43 1 ? ? 3.5115 ? ? ? 1 1 1 H26 ? bmse000313 1 44 1 ? ? 3.5022 ? ? ? 1 1 1 H26 ? bmse000313 1 45 1 ? ? 3.4928 ? ? ? 1 1 1 H26 "major form, major overlap 25,32" bmse000313 1 45 1 ? ? 3.4928 ? ? ? 1 1 1 H31 "major form, major overlap 25,32" bmse000313 1 45 1 ? ? 3.4928 ? ? ? 1 1 1 H25 "major form, major overlap 25,32" bmse000313 1 45 1 ? ? 3.4928 ? ? ? 1 1 1 H32 "major form, major overlap 25,32" bmse000313 1 46 1 ? ? 3.4842 ? ? ? 1 1 1 H31 "major form, major overlap 25,32" bmse000313 1 46 1 ? ? 3.4842 ? ? ? 1 1 1 H25 "major form, major overlap 25,32" bmse000313 1 46 1 ? ? 3.4842 ? ? ? 1 1 1 H32 "major form, major overlap 25,32" bmse000313 1 47 1 ? ? 3.4724 ? ? ? 1 1 1 H31 "major form, major overlap 25,32" bmse000313 1 47 1 ? ? 3.4724 ? ? ? 1 1 1 H25 "major form, major overlap 25,32" bmse000313 1 47 1 ? ? 3.4724 ? ? ? 1 1 1 H32 "major form, major overlap 25,32" bmse000313 1 48 1 ? ? 3.4692 ? ? ? 1 1 1 H31 "major form, major overlap 25,32" bmse000313 1 48 1 ? ? 3.4692 ? ? ? 1 1 1 H25 "major form, major overlap 25,32" bmse000313 1 48 1 ? ? 3.4692 ? ? ? 1 1 1 H32 "major form, major overlap 25,32" bmse000313 1 49 1 ? ? 3.4533 ? ? ? 1 1 1 H31 ? bmse000313 1 50 1 ? ? 3.4431 ? ? ? 1 1 1 H31 ? bmse000313 1 51 1 ? ? 3.4373 ? ? ? 1 1 1 H31 ? bmse000313 1 52 1 ? ? 3.4014 ? ? ? 1 1 1 H29 ? bmse000313 1 53 1 ? ? 3.3828 ? ? ? 1 1 1 H29 ? bmse000313 1 54 1 ? ? 3.3768 ? ? ? 1 1 1 H29 ? bmse000313 1 55 1 ? ? 3.3638 ? ? ? 1 1 1 H29 ? bmse000313 1 56 1 ? ? 3.3409 ? ? ? 1 1 1 H27 ? bmse000313 1 57 1 ? ? 3.3266 ? ? ? 1 1 1 H27 ? bmse000313 1 58 1 ? ? 3.3203 ? ? ? 1 1 1 H27 ? bmse000313 1 59 1 ? ? 3.3103 ? ? ? 1 1 1 H27 ? bmse000313 1 60 1 ? ? 3.3083 ? ? ? 1 1 1 H27 ? bmse000313 1 61 1 ? ? 3.3047 ? ? ? 1 1 1 H27 ? bmse000313 1 62 1 ? ? 3.2919 ? ? ? 1 1 1 H27 ? bmse000313 1 63 1 ? ? 3.2857 ? ? ? 1 1 1 H27 ? bmse000313 1 64 1 ? ? 3.263 ? ? ? 1 1 1 H30 "major form" bmse000313 1 65 1 ? ? 3.2465 ? ? ? 1 1 1 H30 "major form" bmse000313 1 66 1 ? ? 3.2291 ? ? ? 1 1 1 H30 "major form" bmse000313 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 ? ? bmse000313 1 2 ? ? bmse000313 1 3 ? ? bmse000313 1 4 ? ? bmse000313 1 5 ? ? bmse000313 1 6 ? ? bmse000313 1 7 ? ? bmse000313 1 8 ? ? bmse000313 1 9 ? ? bmse000313 1 10 ? ? bmse000313 1 11 ? ? bmse000313 1 12 ? ? bmse000313 1 13 ? ? bmse000313 1 14 ? ? bmse000313 1 15 ? ? bmse000313 1 16 ? ? bmse000313 1 17 ? ? bmse000313 1 18 ? ? bmse000313 1 19 ? ? bmse000313 1 20 ? ? bmse000313 1 21 ? ? bmse000313 1 22 ? ? bmse000313 1 23 ? ? bmse000313 1 24 ? ? bmse000313 1 25 ? ? bmse000313 1 26 ? ? bmse000313 1 27 ? ? bmse000313 1 28 ? ? bmse000313 1 29 ? ? bmse000313 1 30 ? ? bmse000313 1 31 ? ? bmse000313 1 32 ? ? bmse000313 1 33 ? ? bmse000313 1 34 ? ? bmse000313 1 35 ? ? bmse000313 1 36 ? ? bmse000313 1 37 ? ? bmse000313 1 38 ? ? bmse000313 1 39 ? ? bmse000313 1 40 ? ? bmse000313 1 41 ? ? bmse000313 1 42 ? ? bmse000313 1 43 ? ? bmse000313 1 44 ? ? bmse000313 1 45 ? ? bmse000313 1 46 ? ? bmse000313 1 47 ? ? bmse000313 1 48 ? ? bmse000313 1 49 ? ? bmse000313 1 50 ? ? bmse000313 1 51 ? ? bmse000313 1 52 ? ? bmse000313 1 53 ? ? bmse000313 1 54 ? ? bmse000313 1 55 ? ? bmse000313 1 56 ? ? bmse000313 1 57 ? ? bmse000313 1 58 ? ? bmse000313 1 59 ? ? bmse000313 1 60 ? ? bmse000313 1 61 ? ? bmse000313 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 23.106 ? Height bmse000313 1 2 24.024 ? Height bmse000313 1 3 33.670 ? Height bmse000313 1 4 35.411 ? Height bmse000313 1 5 45.166 ? Height bmse000313 1 6 65.239 ? Height bmse000313 1 7 29.305 ? Height bmse000313 1 8 27.694 ? Height bmse000313 1 9 28.877 ? Height bmse000313 1 10 32.798 ? Height bmse000313 1 11 31.428 ? Height bmse000313 1 12 15.874 ? Height bmse000313 1 13 16.503 ? Height bmse000313 1 14 19.100 ? Height bmse000313 1 15 18.933 ? Height bmse000313 1 16 8.927 ? Height bmse000313 1 17 11.194 ? Height bmse000313 1 18 10.238 ? Height bmse000313 1 19 10.541 ? Height bmse000313 1 20 11.955 ? Height bmse000313 1 21 41.514 ? Height bmse000313 1 22 59.754 ? Height bmse000313 1 23 19.008 ? Height bmse000313 1 24 17.754 ? Height bmse000313 1 25 17.486 ? Height bmse000313 1 26 27.378 ? Height bmse000313 1 27 29.157 ? Height bmse000313 1 28 25.294 ? Height bmse000313 1 29 26.015 ? Height bmse000313 1 30 41.340 ? Height bmse000313 1 31 52.385 ? Height bmse000313 1 32 42.236 ? Height bmse000313 1 33 36.851 ? Height bmse000313 1 34 40.377 ? Height bmse000313 1 35 19.728 ? Height bmse000313 1 36 17.807 ? Height bmse000313 1 37 26.070 ? Height bmse000313 1 38 20.083 ? Height bmse000313 1 39 20.484 ? Height bmse000313 1 40 20.693 ? Height bmse000313 1 41 18.622 ? Height bmse000313 1 42 44.952 ? Height bmse000313 1 43 23.234 ? Height bmse000313 1 44 87.794 ? Height bmse000313 1 45 58.950 ? Height bmse000313 1 46 99.766 ? Height bmse000313 1 47 100.404 ? Height bmse000313 1 48 71.569 ? Height bmse000313 1 49 40.332 ? Height bmse000313 1 50 37.045 ? Height bmse000313 1 51 62.060 ? Height bmse000313 1 52 63.522 ? Height bmse000313 1 53 26.452 ? Height bmse000313 1 54 30.212 ? Height bmse000313 1 55 20.342 ? Height bmse000313 1 56 37.677 ? Height bmse000313 1 57 24.980 ? Height bmse000313 1 58 15.317 ? Height bmse000313 1 59 20.953 ? Height bmse000313 1 60 32.297 ? Height bmse000313 1 61 17.863 ? Height bmse000313 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 5.222 ? bmse000313 1 2 1 5.215 ? bmse000313 1 3 1 4.653 ? bmse000313 1 4 1 4.637 ? bmse000313 1 5 1 4.512 ? bmse000313 1 6 1 4.495 ? bmse000313 1 7 1 4.478 ? bmse000313 1 8 1 4.207 ? bmse000313 1 9 1 4.203 ? bmse000313 1 10 1 4.184 ? bmse000313 1 11 1 4.181 ? bmse000313 1 12 1 4.151 ? bmse000313 1 13 1 4.148 ? bmse000313 1 14 1 4.129 ? bmse000313 1 15 1 4.125 ? bmse000313 1 16 1 3.988 ? bmse000313 1 17 1 3.981 ? bmse000313 1 18 1 3.971 ? bmse000313 1 19 1 3.967 ? bmse000313 1 20 1 3.960 ? bmse000313 1 21 1 3.920 ? bmse000313 1 22 1 3.895 ? bmse000313 1 23 1 3.883 ? bmse000313 1 24 1 3.870 ? bmse000313 1 25 1 3.859 ? bmse000313 1 26 1 3.853 ? bmse000313 1 27 1 3.841 ? bmse000313 1 28 1 3.830 ? bmse000313 1 29 1 3.818 ? bmse000313 1 30 1 3.736 ? bmse000313 1 31 1 3.723 ? bmse000313 1 32 1 3.711 ? bmse000313 1 33 1 3.706 ? bmse000313 1 34 1 3.699 ? bmse000313 1 35 1 3.687 ? bmse000313 1 36 1 3.634 ? bmse000313 1 37 1 3.619 ? bmse000313 1 38 1 3.606 ? bmse000313 1 39 1 3.544 ? bmse000313 1 40 1 3.536 ? bmse000313 1 41 1 3.524 ? bmse000313 1 42 1 3.512 ? bmse000313 1 43 1 3.502 ? bmse000313 1 44 1 3.493 ? bmse000313 1 45 1 3.484 ? bmse000313 1 46 1 3.472 ? bmse000313 1 47 1 3.469 ? bmse000313 1 48 1 3.454 ? bmse000313 1 49 1 3.443 ? bmse000313 1 50 1 3.437 ? bmse000313 1 51 1 3.401 ? bmse000313 1 52 1 3.383 ? bmse000313 1 53 1 3.363 ? bmse000313 1 54 1 3.327 ? bmse000313 1 55 1 3.320 ? bmse000313 1 56 1 3.310 ? bmse000313 1 57 1 3.292 ? bmse000313 1 58 1 3.286 ? bmse000313 1 59 1 3.262 ? bmse000313 1 60 1 3.247 ? bmse000313 1 61 1 3.229 ? bmse000313 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 bmse000313 _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" ? 27777.7777777778 ? ? bmse000313 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 ? ? bmse000313 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000313 2 2 ? ? bmse000313 2 3 ? ? bmse000313 2 4 ? ? bmse000313 2 5 ? ? bmse000313 2 6 ? ? bmse000313 2 7 ? ? bmse000313 2 8 ? ? bmse000313 2 9 ? ? bmse000313 2 10 ? ? bmse000313 2 11 ? ? bmse000313 2 12 ? ? bmse000313 2 13 ? ? bmse000313 2 14 ? ? bmse000313 2 15 ? ? bmse000313 2 16 ? ? bmse000313 2 17 ? ? bmse000313 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 105.3979 ? s bmse000313 2 2 1 98.6873 ? s bmse000313 2 3 1 94.8421 ? s bmse000313 2 4 1 78.6321 ? s bmse000313 2 5 1 78.3387 ? s bmse000313 2 6 1 77.589 ? s bmse000313 2 7 1 76.7283 ? s bmse000313 2 8 1 75.7944 ? s bmse000313 2 9 1 75.3619 ? s bmse000313 2 10 1 74.1171 ? s bmse000313 2 11 1 73.1497 ? s bmse000313 2 12 1 72.3108 ? s bmse000313 2 13 1 72.1797 ? s bmse000313 2 14 1 72.1344 ? s bmse000313 2 15 1 71.5182 ? s bmse000313 2 16 1 71.3567 ? s bmse000313 2 17 1 63.42 ? s bmse000313 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_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 ? ? 105.3979 ? ? ? 1 1 1 C16 ? bmse000313 2 2 1 ? ? 98.6873 ? ? ? 1 1 1 C22 ? bmse000313 2 3 1 ? ? 94.8421 ? ? ? 1 1 1 C22 "minor form" bmse000313 2 4 1 ? ? 78.6321 ? ? ? 1 1 1 C19 ? bmse000313 2 5 1 ? ? 78.3387 ? ? ? 1 1 1 C15 ? bmse000313 2 5 1 ? ? 78.3387 ? ? ? 1 1 1 C18 ? bmse000313 2 6 1 ? ? 77.589 ? ? ? 1 1 1 C12 ? bmse000313 2 7 1 ? ? 76.7283 ? ? ? 1 1 1 C20 ? bmse000313 2 8 1 ? ? 75.7944 ? ? ? 1 1 1 C14 ? bmse000313 2 9 1 ? ? 75.3619 ? ? ? 1 1 1 C20 "minor form" bmse000313 2 10 1 ? ? 74.1171 ? ? ? 1 1 1 C18 "minor form" bmse000313 2 11 1 ? ? 73.1497 ? ? ? 1 1 1 C12 "minor form" bmse000313 2 12 1 ? ? 72.3108 ? ? ? 1 1 1 C17 ? bmse000313 2 13 1 ? ? 72.1797 ? ? ? 1 1 1 C13 ? bmse000313 2 14 1 ? ? 72.1344 ? ? ? 1 1 1 C13 "minor form" bmse000313 2 15 1 ? ? 71.5182 ? ? ? 1 1 1 C21 ? bmse000313 2 16 1 ? ? 71.3567 ? ? ? 1 1 1 C21 "minor form" bmse000313 2 17 1 ? ? 63.42 ? ? ? 1 1 1 C23 ? bmse000313 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 ? ? bmse000313 2 2 ? ? bmse000313 2 3 ? ? bmse000313 2 4 ? ? bmse000313 2 5 ? ? bmse000313 2 6 ? ? bmse000313 2 7 ? ? bmse000313 2 8 ? ? bmse000313 2 9 ? ? bmse000313 2 10 ? ? bmse000313 2 11 ? ? bmse000313 2 12 ? ? bmse000313 2 13 ? ? bmse000313 2 14 ? ? bmse000313 2 15 ? ? bmse000313 2 16 ? ? bmse000313 2 17 ? ? bmse000313 2 18 ? ? bmse000313 2 19 ? ? bmse000313 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 74.555 ? Height bmse000313 2 2 48.687 ? Height bmse000313 2 3 76.987 ? Height bmse000313 2 4 41.377 ? Height bmse000313 2 5 72.289 ? Height bmse000313 2 6 50.719 ? Height bmse000313 2 7 99.644 ? Height bmse000313 2 8 68.876 ? Height bmse000313 2 9 65.980 ? Height bmse000313 2 10 102.224 ? Height bmse000313 2 11 43.051 ? Height bmse000313 2 12 46.578 ? Height bmse000313 2 13 43.054 ? Height bmse000313 2 14 84.478 ? Height bmse000313 2 15 65.724 ? Height bmse000313 2 16 39.220 ? Height bmse000313 2 17 47.100 ? Height bmse000313 2 18 29.588 ? Height bmse000313 2 19 62.467 ? Height bmse000313 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 1 105.413 ? bmse000313 2 2 1 105.383 ? bmse000313 2 3 1 98.696 ? bmse000313 2 4 1 94.852 ? bmse000313 2 5 1 78.645 ? bmse000313 2 6 1 78.614 ? bmse000313 2 7 1 78.353 ? bmse000313 2 8 1 77.599 ? bmse000313 2 9 1 76.745 ? bmse000313 2 10 1 75.806 ? bmse000313 2 11 1 75.375 ? bmse000313 2 12 1 74.134 ? bmse000313 2 13 1 73.163 ? bmse000313 2 14 1 72.330 ? bmse000313 2 15 1 72.197 ? bmse000313 2 16 1 72.146 ? bmse000313 2 17 1 71.529 ? bmse000313 2 18 1 71.367 ? bmse000313 2 19 1 63.429 ? bmse000313 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 bmse000313 _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" ? 27662.5172890733 ? ? bmse000313 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 ? ? bmse000313 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000313 3 2 ? ? bmse000313 3 3 ? ? bmse000313 3 4 ? ? bmse000313 3 5 ? ? bmse000313 3 6 ? ? bmse000313 3 7 ? ? bmse000313 3 8 ? ? bmse000313 3 9 ? ? bmse000313 3 10 ? ? bmse000313 3 11 ? ? bmse000313 3 12 ? ? bmse000313 3 13 ? ? bmse000313 3 14 ? ? bmse000313 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 105.3979 ? s bmse000313 3 2 1 98.6873 ? s bmse000313 3 3 1 94.8421 ? s bmse000313 3 4 1 78.6321 ? s bmse000313 3 5 1 78.3387 ? s bmse000313 3 6 1 77.589 ? s bmse000313 3 7 1 76.7283 ? s bmse000313 3 8 1 75.7944 ? s bmse000313 3 9 1 75.3619 ? s bmse000313 3 10 1 74.1171 ? s bmse000313 3 11 1 73.1497 ? s bmse000313 3 12 1 72.3108 ? s bmse000313 3 13 1 72.1797 ? s bmse000313 3 14 1 72.1344 ? s bmse000313 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_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 ? ? 105.3979 ? ? ? 1 1 1 C16 ? bmse000313 3 2 1 ? ? 98.6873 ? ? ? 1 1 1 C22 ? bmse000313 3 3 1 ? ? 94.8421 ? ? ? 1 1 1 C22 "minor form" bmse000313 3 4 1 ? ? 78.6321 ? ? ? 1 1 1 C19 ? bmse000313 3 5 1 ? ? 78.3387 ? ? ? 1 1 1 C15 ? bmse000313 3 5 1 ? ? 78.3387 ? ? ? 1 1 1 C18 ? bmse000313 3 6 1 ? ? 77.589 ? ? ? 1 1 1 C12 ? bmse000313 3 7 1 ? ? 76.7283 ? ? ? 1 1 1 C20 ? bmse000313 3 8 1 ? ? 75.7944 ? ? ? 1 1 1 C14 ? bmse000313 3 9 1 ? ? 75.3619 ? ? ? 1 1 1 C20 "minor form" bmse000313 3 10 1 ? ? 74.1171 ? ? ? 1 1 1 C18 "minor form" bmse000313 3 11 1 ? ? 73.1497 ? ? ? 1 1 1 C12 "minor form" bmse000313 3 12 1 ? ? 72.3108 ? ? ? 1 1 1 C17 ? bmse000313 3 13 1 ? ? 72.1797 ? ? ? 1 1 1 C13 ? bmse000313 3 14 1 ? ? 72.1344 ? ? ? 1 1 1 C13 "minor form" bmse000313 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 bmse000313 _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" ? 27662.5172890733 ? ? bmse000313 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 ? ? bmse000313 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000313 4 2 ? ? bmse000313 4 3 ? ? bmse000313 4 4 ? ? bmse000313 4 5 ? ? bmse000313 4 6 ? ? bmse000313 4 7 ? ? bmse000313 4 8 ? ? bmse000313 4 9 ? ? bmse000313 4 10 ? ? bmse000313 4 11 ? ? bmse000313 4 12 ? ? bmse000313 4 13 ? ? bmse000313 4 14 ? ? bmse000313 4 15 ? ? bmse000313 4 16 ? ? bmse000313 4 17 ? ? bmse000313 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 105.3979 ? s bmse000313 4 2 1 98.6873 ? s bmse000313 4 3 1 94.8421 ? s bmse000313 4 4 1 78.6321 ? s bmse000313 4 5 1 78.3387 ? s bmse000313 4 6 1 77.589 ? s bmse000313 4 7 1 76.7283 ? s bmse000313 4 8 1 75.7944 ? s bmse000313 4 9 1 75.3619 ? s bmse000313 4 10 1 74.1171 ? s bmse000313 4 11 1 73.1497 ? s bmse000313 4 12 1 72.3108 ? s bmse000313 4 13 1 72.1797 ? s bmse000313 4 14 1 72.1344 ? s bmse000313 4 15 1 71.5182 ? s bmse000313 4 16 1 71.3567 ? s bmse000313 4 17 1 63.42 ? s bmse000313 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_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 ? ? 105.3979 ? ? ? 1 1 1 C16 ? bmse000313 4 2 1 ? ? 98.6873 ? ? ? 1 1 1 C22 ? bmse000313 4 3 1 ? ? 94.8421 ? ? ? 1 1 1 C22 "minor form" bmse000313 4 4 1 ? ? 78.6321 ? ? ? 1 1 1 C19 ? bmse000313 4 5 1 ? ? 78.3387 ? ? ? 1 1 1 C15 ? bmse000313 4 5 1 ? ? 78.3387 ? ? ? 1 1 1 C18 ? bmse000313 4 6 1 ? ? 77.589 ? ? ? 1 1 1 C12 ? bmse000313 4 7 1 ? ? 76.7283 ? ? ? 1 1 1 C20 ? bmse000313 4 8 1 ? ? 75.7944 ? ? ? 1 1 1 C14 ? bmse000313 4 9 1 ? ? 75.3619 ? ? ? 1 1 1 C20 "minor form" bmse000313 4 10 1 ? ? 74.1171 ? ? ? 1 1 1 C18 "minor form" bmse000313 4 11 1 ? ? 73.1497 ? ? ? 1 1 1 C12 "minor form" bmse000313 4 12 1 ? ? 72.3108 ? ? ? 1 1 1 C17 ? bmse000313 4 13 1 ? ? 72.1797 ? ? ? 1 1 1 C13 ? bmse000313 4 14 1 ? ? 72.1344 ? ? ? 1 1 1 C13 "minor form" bmse000313 4 15 1 ? ? 71.5182 ? ? ? 1 1 1 C21 ? bmse000313 4 16 1 ? ? 71.3567 ? ? ? 1 1 1 C21 "minor form" bmse000313 4 17 1 ? ? 63.42 ? ? ? 1 1 1 C23 ? bmse000313 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000313 _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" ? 7002.80112044818 ? ? bmse000313 5 2 C 13 "Full C" ? 22434.0998317442 ? ? bmse000313 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 ? ? bmse000313 5 3 $software_3 ? ? bmse000313 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000313 5 2 ? ? bmse000313 5 3 ? ? bmse000313 5 4 ? ? bmse000313 5 5 ? ? bmse000313 5 6 ? ? bmse000313 5 7 ? ? bmse000313 5 8 ? ? bmse000313 5 9 ? ? bmse000313 5 10 ? ? bmse000313 5 11 ? ? bmse000313 5 12 ? ? bmse000313 5 13 ? ? bmse000313 5 14 ? ? bmse000313 5 15 ? ? bmse000313 5 16 ? ? bmse000313 5 17 ? ? bmse000313 5 18 ? ? bmse000313 5 19 ? ? bmse000313 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.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.2187 ? ? bmse000313 5 1 2 94.8421 ? ? bmse000313 5 2 1 4.645 ? ? bmse000313 5 2 2 98.6873 ? ? bmse000313 5 3 1 4.4948 ? ? bmse000313 5 3 2 105.3979 ? ? bmse000313 5 4 1 4.19365 ? ? bmse000313 5 4 2 71.5182 ? ? bmse000313 5 5 1 4.1385 ? ? bmse000313 5 5 2 71.3567 ? ? bmse000313 5 6 1 3.9743 ? ? bmse000313 5 6 2 73.1497 ? ? bmse000313 5 7 1 3.9083 ? ? bmse000313 5 7 2 63.42 ? ? bmse000313 5 8 1 3.864 ? ? bmse000313 5 8 2 71.3567 ? ? bmse000313 5 9 1 3.8357 ? ? bmse000313 5 9 2 71.5182 ? ? bmse000313 5 10 1 3.73 ? ? bmse000313 5 10 2 63.42 ? ? bmse000313 5 11 1 3.7105 ? ? bmse000313 5 11 2 75.3619 ? ? bmse000313 5 12 1 3.6183 ? ? bmse000313 5 12 2 77.589 ? ? bmse000313 5 13 1 3.54 ? ? bmse000313 5 13 2 74.1171 ? ? bmse000313 5 14 1 3.4842 ? ? bmse000313 5 14 2 78.3387 ? ? bmse000313 5 15 1 3.5022 ? ? bmse000313 5 15 2 78.3387 ? ? bmse000313 5 16 1 3.4724 ? ? bmse000313 5 16 2 72.1797 ? ? bmse000313 5 17 1 3.5161 ? ? bmse000313 5 17 2 72.1344 ? ? bmse000313 5 18 1 3.4724 ? ? bmse000313 5 18 2 78.6321 ? ? bmse000313 5 19 1 3.3768 ? ? bmse000313 5 19 2 72.3108 ? ? bmse000313 5 19 1 3.3083 ? ? bmse000313 5 19 2 75.7944 ? ? bmse000313 5 19 1 3.2465 ? ? bmse000313 5 19 2 76.7283 ? ? bmse000313 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_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 ? ? 5.2187 ? ? ? 1 1 1 H35 "minor form" bmse000313 5 1 2 ? ? 94.8421 ? ? ? 1 1 1 C22 "minor form" bmse000313 5 2 1 ? ? 4.645 ? ? ? 1 1 1 H35 "major form" bmse000313 5 2 2 ? ? 98.6873 ? ? ? 1 1 1 C22 "major form" bmse000313 5 3 1 ? ? 4.4948 ? ? ? 1 1 1 H28 ? bmse000313 5 3 2 ? ? 105.3979 ? ? ? 1 1 1 C16 ? bmse000313 5 4 1 ? ? 4.19365 ? ? ? 1 1 1 H33 "major form" bmse000313 5 4 2 ? ? 71.5182 ? ? ? 1 1 1 C21 "major form" bmse000313 5 5 1 ? ? 4.1385 ? ? ? 1 1 1 H33 "minor form" bmse000313 5 5 2 ? ? 71.3567 ? ? ? 1 1 1 C21 "minor form" bmse000313 5 6 1 ? ? 3.9743 ? ? ? 1 1 1 H24 "minor form" bmse000313 5 6 2 ? ? 73.1497 ? ? ? 1 1 1 C12 "minor form" bmse000313 5 7 1 ? ? 3.9083 ? ? ? 1 1 1 H36 ? bmse000313 5 7 2 ? ? 63.42 ? ? ? 1 1 1 C23 ? bmse000313 5 8 1 ? ? 3.864 ? ? ? 1 1 1 H34 "minor form" bmse000313 5 8 2 ? ? 71.3567 ? ? ? 1 1 1 C21 "minor form" bmse000313 5 9 1 ? ? 3.8357 ? ? ? 1 1 1 H34 "major form" bmse000313 5 9 2 ? ? 71.5182 ? ? ? 1 1 1 C21 "major form" bmse000313 5 10 1 ? ? 3.73 ? ? ? 1 1 1 H37 ? bmse000313 5 10 2 ? ? 63.42 ? ? ? 1 1 1 C23 ? bmse000313 5 11 1 ? ? 3.7105 ? ? ? 1 1 1 H30 "minor form" bmse000313 5 11 2 ? ? 75.3619 ? ? ? 1 1 1 C20 "minor form" bmse000313 5 12 1 ? ? 3.6183 ? ? ? 1 1 1 H24 "major form" bmse000313 5 12 2 ? ? 77.589 ? ? ? 1 1 1 C12 "major form" bmse000313 5 13 1 ? ? 3.54 ? ? ? 1 1 1 H32 "minor form" bmse000313 5 13 2 ? ? 74.1171 ? ? ? 1 1 1 C18 "minor form" bmse000313 5 14 1 ? ? 3.4842 ? ? ? 1 1 1 H32 "major form" bmse000313 5 14 2 ? ? 78.3387 ? ? ? 1 1 1 C18 "major form" bmse000313 5 15 1 ? ? 3.5022 ? ? ? 1 1 1 H26 ? bmse000313 5 15 2 ? ? 78.3387 ? ? ? 1 1 1 C15 ? bmse000313 5 16 1 ? ? 3.4724 ? ? ? 1 1 1 H25 "major form" bmse000313 5 16 2 ? ? 72.1797 ? ? ? 1 1 1 C13 "major form" bmse000313 5 17 1 ? ? 3.5161 ? ? ? 1 1 1 H25 "minor form" bmse000313 5 17 2 ? ? 72.1344 ? ? ? 1 1 1 C13 "minor form" bmse000313 5 18 1 ? ? 3.4724 ? ? ? 1 1 1 H31 ? bmse000313 5 18 2 ? ? 78.6321 ? ? ? 1 1 1 C19 ? bmse000313 5 19 1 ? ? 3.3768 ? ? ? 1 1 1 H29 ? bmse000313 5 19 2 ? ? 72.3108 ? ? ? 1 1 1 C17 ? bmse000313 5 19 1 ? ? 3.3083 ? ? ? 1 1 1 H27 ? bmse000313 5 19 2 ? ? 75.7944 ? ? ? 1 1 1 C14 ? bmse000313 5 19 1 ? ? 3.2465 ? ? ? 1 1 1 H30 "major form" bmse000313 5 19 2 ? ? 76.7283 ? ? ? 1 1 1 C20 "major form" bmse000313 5 stop_ save_