data_bmse000910 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000910 _Entry.Title mannobiose _Entry.Version_type update _Entry.Submission_date 2012-02-28 _Entry.Accession_date 2012-02-28 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-02-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name mannobiose 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 ? ? ? bmse000910 2 Mark Anderson ? E. ? bmse000910 3 John Markley ? L. ? bmse000910 4 Melanie Ulrich ? E. ? bmse000910 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "National Magnetic Facility at Madison" NMRFAM bmse000910 2 metabolomics "Biological Magnetic Resonance Bank" BMRB bmse000910 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000910 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 134 bmse000910 "1H chemical shifts" 65 bmse000910 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-02-28 2012-02-28 original BMRB "Original spectra from MMC" bmse000910 2 2012-03-30 2012-03-30 update BMRB "removed existing spectral peaks" bmse000910 3 2012-03-30 2012-03-30 update BMRB "Updating or adding transitions and assignments - again" bmse000910 4 2012-07-24 2012-07-24 update BMRB "Fixed potential erros in assigned chemical shifts" bmse000910 5 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 144080911 to database loop" bmse000910 6 2012-09-18 2012-09-18 update BMRB "Fixed bad reference concentrations in sample loops" bmse000910 7 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000910 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000910 _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. ? bmse000910 1 2 T. Barrett T. ? ? bmse000910 1 3 D. Benson D. A. ? bmse000910 1 4 S. Bryant S. H. ? bmse000910 1 5 K. Canese K. ? ? bmse000910 1 6 V. Chetvenin V. ? ? bmse000910 1 7 D. Church D. M. ? bmse000910 1 8 M. DiCuccio M. ? ? bmse000910 1 9 R. Edgar R. ? ? bmse000910 1 10 S. Federhen S. ? ? bmse000910 1 11 L. Geer L. Y. ? bmse000910 1 12 W. Helmberg W. ? ? bmse000910 1 13 Y. Kapustin Y. ? ? bmse000910 1 14 D. Kenton D. L. ? bmse000910 1 15 O. Khovayko O. ? ? bmse000910 1 16 D. Lipman D. J. ? bmse000910 1 17 T. Madden T. L. ? bmse000910 1 18 D. Maglott D. R. ? bmse000910 1 19 J. Ostell J. ? ? bmse000910 1 20 K. Pruitt K. D. ? bmse000910 1 21 G. Schuler G. D. ? bmse000910 1 22 L. Schriml L. M. ? bmse000910 1 23 E. Sequeira E. ? ? bmse000910 1 24 S. Sherry S. T. ? bmse000910 1 25 K. Sirotkin K. ? ? bmse000910 1 26 A. Souvorov A. ? ? bmse000910 1 27 G. Starchenko G. ? ? bmse000910 1 28 T. Suzek T. O. ? bmse000910 1 29 R. Tatusov R. ? ? bmse000910 1 30 T. Tatusova T. A. ? bmse000910 1 31 L. Bagner L. ? ? bmse000910 1 32 E. Yaschenko E. ? ? bmse000910 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000910 _Assembly.ID 1 _Assembly.Name 2-alpha-Mannobiose _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 2-alpha-Mannobiose 1 $2-alpha-Mannobiose yes native no no ? ? ? bmse000910 1 stop_ save_ save_2-alpha-Mannobiose _Entity.Sf_category entity _Entity.Sf_framecode 2-alpha-Mannobiose _Entity.Entry_ID bmse000910 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name 2-alpha-Mannobiose _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 bmse000910 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 bmse000910 _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 $2-alpha-Mannobiose . . . . "not applicable" . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000910 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 bmse000910 _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 $2-alpha-Mannobiose . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000910 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000910 _Chem_comp.ID 1 _Chem_comp.Name 2-alpha-Mannobiose _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000910 _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/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/mannobiose/lit/11099946.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/mannobiose/lit/11099946.mol _Chem_comp.Struct_file_format MDL _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 mannobiose synonym bmse000910 1 2-alpha-Mannobios synonym bmse000910 1 alpha-1,2-Mannobiose synonym bmse000910 1 alpha-D-mannopyranosyl-(1->2)-D-mannopyranose synonym bmse000910 1 alpha-D-Man-(1->2)-D-Man synonym bmse000910 1 alpha-D-Man-[1->2]-D-Man synonym bmse000910 1 (Man)2 synonym bmse000910 1 alpha-Man-(1->2)-Man synonym bmse000910 1 2-O-alpha-D-mannopyranosyl-D-mannopyranose synonym bmse000910 1 2-O-alpha-D-Mannopyranosyl-D-mannopyranose synonym bmse000910 1 alpha-D-mannosyl-(1->2)-D-mannose synonym bmse000910 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,5S,6R)-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol ; PUBCHEM_IUPAC_NAME bmse000910 1 ; (3S,4S,5S,6R)-6-methylol-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-tetrahydropyran-2,4,5-triol ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000910 1 ; (3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2,4,5-triol ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000910 1 ; (3S,4S,5S,6R)-6-(hydroxymethyl)-3-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]oxane-2,4,5-triol ; PUBCHEM_IUPAC_CAS_NAME bmse000910 1 ; (3S,4S,5S,6R)-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-oxane-2,4,5-triol ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000910 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)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)O bmse000910 1 isomeric C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)O)O)O)O bmse000910 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 ? ? ? ? 6.8671 -0.9050 bmse000910 1 O2 O ? ? ? ? 5.1350 -0.9050 bmse000910 1 O3 O ? ? ? ? 6.0010 1.5950 bmse000910 1 O4 O ? ? ? ? 8.5991 0.0950 bmse000910 1 O5 O ? ? ? ? 6.8671 -2.9050 bmse000910 1 O6 O ? ? ? ? 5.1350 -3.9050 bmse000910 1 O7 O ? ? ? ? 8.5991 2.0950 bmse000910 1 O8 O ? ? ? ? 3.4030 -2.9050 bmse000910 1 O9 O ? ? ? ? 5.1350 0.0950 bmse000910 1 O10 O ? ? ? ? 2.5369 -1.4050 bmse000910 1 O11 O ? ? ? ? 6.0010 3.5950 bmse000910 1 C12 C ? ? ? ? 6.8671 0.0950 bmse000910 1 C13 C ? ? ? ? 7.7331 0.5950 bmse000910 1 C14 C ? ? ? ? 6.0010 -1.4050 bmse000910 1 C15 C ? ? ? ? 6.0010 -2.4050 bmse000910 1 C16 C ? ? ? ? 5.1350 -2.9050 bmse000910 1 C17 C ? ? ? ? 7.7331 1.5950 bmse000910 1 C18 C ? ? ? ? 4.2690 -2.4050 bmse000910 1 C19 C ? ? ? ? 4.2690 -1.4050 bmse000910 1 C20 C ? ? ? ? 6.8671 2.0950 bmse000910 1 C21 C ? ? ? ? 6.0010 0.5950 bmse000910 1 C22 C ? ? ? ? 3.4030 -0.9050 bmse000910 1 C23 C ? ? ? ? 6.8671 3.0950 bmse000910 1 H24 H ? ? ? ? 6.3301 -0.2150 bmse000910 1 H25 H ? ? ? ? 7.7331 -0.0250 bmse000910 1 H26 H ? ? ? ? 6.5380 -1.7150 bmse000910 1 H27 H ? ? ? ? 6.5380 -2.0950 bmse000910 1 H28 H ? ? ? ? 5.6720 -3.2150 bmse000910 1 H29 H ? ? ? ? 7.7331 2.2150 bmse000910 1 H30 H ? ? ? ? 4.2690 -3.0250 bmse000910 1 H31 H ? ? ? ? 4.2690 -0.7850 bmse000910 1 H32 H ? ? ? ? 6.3301 2.4050 bmse000910 1 H33 H ? ? ? ? 5.4641 0.9050 bmse000910 1 H34 H ? ? ? ? 3.8015 -0.4301 bmse000910 1 H35 H ? ? ? ? 3.0044 -0.4301 bmse000910 1 H36 H ? ? ? ? 7.4776 2.9873 bmse000910 1 H37 H ? ? ? ? 7.0791 3.6776 bmse000910 1 H38 H ? ? ? ? 9.1360 0.4050 bmse000910 1 H39 H ? ? ? ? 6.8671 -3.5250 bmse000910 1 H40 H ? ? ? ? 4.5981 -4.2150 bmse000910 1 H41 H ? ? ? ? 8.5991 2.7150 bmse000910 1 H42 H ? ? ? ? 3.4030 -3.5250 bmse000910 1 H43 H ? ? ? ? 4.5981 0.4050 bmse000910 1 H44 H ? ? ? ? 2.0000 -1.0950 bmse000910 1 H45 H ? ? ? ? 6.0010 4.2150 bmse000910 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 ? bmse000910 1 O2 O2 ? bmse000910 1 O3 O3 ? bmse000910 1 O4 O4 ? bmse000910 1 O5 O5 ? bmse000910 1 O6 O6 ? bmse000910 1 O7 O7 ? bmse000910 1 O8 O8 ? bmse000910 1 O9 O9 ? bmse000910 1 O10 O10 ? bmse000910 1 O11 O11 ? bmse000910 1 C12 C12 ? bmse000910 1 C13 C13 ? bmse000910 1 C14 C14 ? bmse000910 1 C15 C15 ? bmse000910 1 C16 C16 ? bmse000910 1 C17 C17 ? bmse000910 1 C18 C18 ? bmse000910 1 C19 C19 ? bmse000910 1 C20 C20 ? bmse000910 1 C21 C21 ? bmse000910 1 C22 C22 ? bmse000910 1 C23 C23 ? bmse000910 1 H24 H24 ? bmse000910 1 H25 H25 ? bmse000910 1 H26 H26 ? bmse000910 1 H27 H27 ? bmse000910 1 H28 H28 ? bmse000910 1 H29 H29 ? bmse000910 1 H30 H30 ? bmse000910 1 H31 H31 ? bmse000910 1 H32 H32 ? bmse000910 1 H33 H33 ? bmse000910 1 H34 H34 ? bmse000910 1 H35 H35 ? bmse000910 1 H36 H36 ? bmse000910 1 H37 H37 ? bmse000910 1 H38 H38 ? bmse000910 1 H39 H39 ? bmse000910 1 H40 H40 ? bmse000910 1 H41 H41 ? bmse000910 1 H42 H42 ? bmse000910 1 H43 H43 ? bmse000910 1 H44 H44 ? bmse000910 1 H45 H45 ? bmse000910 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 C12 O1 ? bmse000910 1 2 covalent SING C14 O1 ? bmse000910 1 3 covalent SING O2 C14 ? bmse000910 1 4 covalent SING O2 C19 ? bmse000910 1 5 covalent SING O3 C20 ? bmse000910 1 6 covalent SING O3 C21 ? bmse000910 1 7 covalent SING C13 O4 ? bmse000910 1 8 covalent SING O4 H38 ? bmse000910 1 9 covalent SING C15 O5 ? bmse000910 1 10 covalent SING O5 H39 ? bmse000910 1 11 covalent SING C16 O6 ? bmse000910 1 12 covalent SING O6 H40 ? bmse000910 1 13 covalent SING C17 O7 ? bmse000910 1 14 covalent SING O7 H41 ? bmse000910 1 15 covalent SING C18 O8 ? bmse000910 1 16 covalent SING O8 H42 ? bmse000910 1 17 covalent SING O9 C21 ? bmse000910 1 18 covalent SING O9 H43 ? bmse000910 1 19 covalent SING O10 C22 ? bmse000910 1 20 covalent SING O10 H44 ? bmse000910 1 21 covalent SING O11 C23 ? bmse000910 1 22 covalent SING O11 H45 ? bmse000910 1 23 covalent SING C12 C13 ? bmse000910 1 24 covalent SING C12 C21 ? bmse000910 1 25 covalent SING C12 H24 ? bmse000910 1 26 covalent SING C13 C17 ? bmse000910 1 27 covalent SING C13 H25 ? bmse000910 1 28 covalent SING C14 C15 ? bmse000910 1 29 covalent SING C14 H26 ? bmse000910 1 30 covalent SING C15 C16 ? bmse000910 1 31 covalent SING C15 H27 ? bmse000910 1 32 covalent SING C16 C18 ? bmse000910 1 33 covalent SING C16 H28 ? bmse000910 1 34 covalent SING C17 C20 ? bmse000910 1 35 covalent SING C17 H29 ? bmse000910 1 36 covalent SING C18 C19 ? bmse000910 1 37 covalent SING C18 H30 ? bmse000910 1 38 covalent SING C19 C22 ? bmse000910 1 39 covalent SING C19 H31 ? bmse000910 1 40 covalent SING C20 C23 ? bmse000910 1 41 covalent SING C20 H32 ? bmse000910 1 42 covalent SING C21 H33 ? bmse000910 1 43 covalent SING C22 H34 ? bmse000910 1 44 covalent SING C22 H35 ? bmse000910 1 45 covalent SING C23 H36 ? bmse000910 1 46 covalent SING C23 H37 ? bmse000910 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 144080911 sid ? 2-alpha-Mannobiose ? "matching entry" ? bmse000910 1 yes PubChem 11099946 cid ? 2-alpha-Mannobiose ? "matching entry" ? bmse000910 1 yes CAS 15548-39-7 ? ? 2-alpha-Mannobiose ? "matching entry" ? bmse000910 1 yes PubChem 24896585 sid ? 2-alpha-Mannobiose ? "matching entry" ? bmse000910 1 yes "MDL number" MFCD01310887 ? ? 2-alpha-Mannobiose ? "matching entry" ? bmse000910 1 yes MMCD cq_01111 ? ? 2-alpha-Mannobiose ? "matching entry" ? bmse000910 1 no PubChem 85752775 sid ? 2-alpha-Mannobiose ? "matching entry" ? bmse000910 1 no PubChem 96079732 sid ? 2-alpha-Mannobiose ? "matching entry" ? bmse000910 1 no Sigma-Aldrich M1050_SIGMA ? ? 2-alpha-Mannobiose ? "matching entry" ? bmse000910 1 no ChEBI CHEBI:59584 ? ? 2-alpha-Mannobiose ? "matching entry" ? bmse000910 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 bmse000910 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000910 _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 2-alpha-Mannobiose "natural abundance" 1 $2-alpha-Mannobiose ? Solute 10 ? ? mM ? sigma 2-alpha-Mannobiose ? bmse000910 1 2 D2O ? ? ? ? Solvent 100 ? ? % ? ? ? ? bmse000910 1 3 "sodium phosphate" ? ? ? ? Buffer 50 ? ? mM ? ? ? ? bmse000910 1 4 "sodium azide" ? ? ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000910 1 5 DSS ? ? ? ? Reference 50 ? ? uM ? ? ? ? bmse000910 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 bmse000910 _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 bmse000910 1 temperature 298 ? K bmse000910 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000910 _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" ? ? bmse000910 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000910 1 Processing bmse000910 1 "Data analysis" bmse000910 1 "Peak picking" bmse000910 1 stop_ save_ save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000910 _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 bmse000910 _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 ? ? bmse000910 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000910 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000910 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000910 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000910 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000910 1 7 "2D [1H,13C]-HMBC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000910 1 8 "2D [1H,1H]-COSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000910 1 9 "2D [1H,13C]-HMQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 ? ? bmse000910 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/mannobiose/nmr/bmse000910/1H/ "Time-domain (raw spectral data)" ? bmse000910 1 1 standards/mannobiose/nmr/bmse000910/spectra_png/1H/00.png "Spectral image" ? bmse000910 1 1 standards/mannobiose/nmr/bmse000910/spectra_png/1H/01.png "Spectral image" ? bmse000910 1 1 standards/mannobiose/nmr/bmse000910/spectra_png/1H/02.png "Spectral image" ? bmse000910 1 1 standards/mannobiose/nmr/bmse000910/spectra_png/1H/03.png "Spectral image" ? bmse000910 1 2 standards/mannobiose/nmr/bmse000910/HH_TOCSY/ "Time-domain (raw spectral data)" ? bmse000910 1 2 standards/mannobiose/nmr/bmse000910/spectra_png/HH_TOCSY/00.png "Spectral image" ? bmse000910 1 2 standards/mannobiose/nmr/bmse000910/spectra_png/HH_TOCSY/01.png "Spectral image" ? bmse000910 1 3 standards/mannobiose/nmr/bmse000910/13C/ "Time-domain (raw spectral data)" ? bmse000910 1 3 standards/mannobiose/nmr/bmse000910/spectra_png/13C/00.png "Spectral image" ? bmse000910 1 3 standards/mannobiose/nmr/bmse000910/spectra_png/13C/01.png "Spectral image" ? bmse000910 1 4 standards/mannobiose/nmr/bmse000910/DEPT_90/ "Time-domain (raw spectral data)" ? bmse000910 1 4 standards/mannobiose/nmr/bmse000910/spectra_png/DEPT_90/00.png "Spectral image" ? bmse000910 1 4 standards/mannobiose/nmr/bmse000910/spectra_png/DEPT_90/01.png "Spectral image" ? bmse000910 1 5 standards/mannobiose/nmr/bmse000910/DEPT_135/ "Time-domain (raw spectral data)" ? bmse000910 1 5 standards/mannobiose/nmr/bmse000910/spectra_png/DEPT_135/00.png "Spectral image" ? bmse000910 1 5 standards/mannobiose/nmr/bmse000910/spectra_png/DEPT_135/01.png "Spectral image" ? bmse000910 1 6 standards/mannobiose/nmr/bmse000910/1H_13C_HSQC/ "Time-domain (raw spectral data)" ? bmse000910 1 6 standards/mannobiose/nmr/bmse000910/spectra_png/1H_13C_HSQC/00.png "Spectral image" ? bmse000910 1 6 standards/mannobiose/nmr/bmse000910/spectra_png/1H_13C_HSQC/01.png "Spectral image" ? bmse000910 1 7 standards/mannobiose/nmr/bmse000910/1H_13C_HMBC/ "Time-domain (raw spectral data)" ? bmse000910 1 7 standards/mannobiose/nmr/bmse000910/spectra_png/1H_13C_HMBC/00.png "Spectral image" ? bmse000910 1 7 standards/mannobiose/nmr/bmse000910/spectra_png/1H_13C_HMBC/01.png "Spectral image" ? bmse000910 1 8 standards/mannobiose/nmr/bmse000910/HH_COSY/ "Time-domain (raw spectral data)" ? bmse000910 1 8 standards/mannobiose/nmr/bmse000910/spectra_png/HH_COSY/00.png "Spectral image" ? bmse000910 1 8 standards/mannobiose/nmr/bmse000910/spectra_png/HH_COSY/01.png "Spectral image" ? bmse000910 1 9 standards/mannobiose/nmr/bmse000910/1H_13C_HMQC/ "Time-domain (raw spectral data)" ? bmse000910 1 9 standards/mannobiose/nmr/bmse000910/spectra_png/1H_13C_HMQC/00.png "Spectral image" ? bmse000910 1 9 standards/mannobiose/nmr/bmse000910/spectra_png/1H_13C_HMQC/01.png "Spectral image" ? bmse000910 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 bmse000910 _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 ? ? ? bmse000910 1 C 13 DSS "methyl carbons" ppm 0.00 internal direct 1.000000000 ? ? ? bmse000910 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 bmse000910 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference _Assigned_chem_shift_list.Error_derivation_method ? _Assigned_chem_shift_list.Details ? loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 "1D 1H" 1 $sample_1 bmse000910 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000910 1 3 "1D 13C" 1 $sample_1 bmse000910 1 4 "1D DEPT90" 1 $sample_1 bmse000910 1 5 "1D DEPT135" 1 $sample_1 bmse000910 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000910 1 7 "2D [1H,13C]-HMBC" 1 $sample_1 bmse000910 1 8 "2D [1H,1H]-COSY" 1 $sample_1 bmse000910 1 9 "2D [1H,13C]-HMQC" 1 $sample_1 bmse000910 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 ? ? bmse000910 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 96.559 ? ? 4 ? ? ? C12 ? bmse000910 1 2 1 1 1 C12 C 13 96.422 ? ? 4 ? ? ? C12 ? bmse000910 1 3 1 1 1 C12 C 13 79.570 ? ? 4 ? ? ? C12 ? bmse000910 1 4 1 1 1 C12 C 13 79.257 ? ? 4 ? ? ? C12 ? bmse000910 1 5 1 1 1 C12 C 13 79.158 ? ? 4 ? ? ? C12 ? bmse000910 1 6 1 1 1 C12 C 13 77.520 ? ? 4 ? ? ? C12 ? bmse000910 1 7 1 1 1 C12 C 13 75.508 ? ? 4 ? ? ? C12 ? bmse000910 1 8 1 1 1 C12 C 13 74.434 ? ? 4 ? ? ? C12 ? bmse000910 1 9 1 1 1 C12 C 13 73.600 ? ? 4 ? ? ? C12 ? bmse000910 1 10 1 1 1 C12 C 13 73.347 ? ? 4 ? ? ? C12 ? bmse000910 1 11 1 1 1 C12 C 13 73.258 ? ? 4 ? ? ? C12 ? bmse000910 1 12 1 1 1 C12 C 13 72.911 ? ? 4 ? ? ? C12 ? bmse000910 1 13 1 1 1 C12 C 13 71.684 ? ? 4 ? ? ? C12 ? bmse000910 1 14 1 1 1 C12 C 13 69.428 ? ? 4 ? ? ? C12 ? bmse000910 1 15 1 1 1 C13 C 13 96.559 ? ? 4 ? ? ? C13 ? bmse000910 1 16 1 1 1 C13 C 13 96.422 ? ? 4 ? ? ? C13 ? bmse000910 1 17 1 1 1 C13 C 13 79.570 ? ? 4 ? ? ? C13 ? bmse000910 1 18 1 1 1 C13 C 13 79.257 ? ? 4 ? ? ? C13 ? bmse000910 1 19 1 1 1 C13 C 13 79.158 ? ? 4 ? ? ? C13 ? bmse000910 1 20 1 1 1 C13 C 13 77.520 ? ? 4 ? ? ? C13 ? bmse000910 1 21 1 1 1 C13 C 13 75.508 ? ? 4 ? ? ? C13 ? bmse000910 1 22 1 1 1 C13 C 13 74.434 ? ? 4 ? ? ? C13 ? bmse000910 1 23 1 1 1 C13 C 13 73.600 ? ? 4 ? ? ? C13 ? bmse000910 1 24 1 1 1 C13 C 13 73.347 ? ? 4 ? ? ? C13 ? bmse000910 1 25 1 1 1 C13 C 13 73.258 ? ? 4 ? ? ? C13 ? bmse000910 1 26 1 1 1 C13 C 13 72.911 ? ? 4 ? ? ? C13 ? bmse000910 1 27 1 1 1 C13 C 13 71.684 ? ? 4 ? ? ? C13 ? bmse000910 1 28 1 1 1 C13 C 13 69.428 ? ? 4 ? ? ? C13 ? bmse000910 1 29 1 1 1 C14 C 13 102.941 ? ? 1 ? ? ? C14 ? bmse000910 1 30 1 1 1 C14 C 13 102.899 ? ? 1 ? ? ? C14 ? bmse000910 1 31 1 1 1 C15 C 13 96.559 ? ? 4 ? ? ? C15 ? bmse000910 1 32 1 1 1 C15 C 13 96.422 ? ? 4 ? ? ? C15 ? bmse000910 1 33 1 1 1 C15 C 13 79.570 ? ? 4 ? ? ? C15 ? bmse000910 1 34 1 1 1 C15 C 13 79.257 ? ? 4 ? ? ? C15 ? bmse000910 1 35 1 1 1 C15 C 13 79.158 ? ? 4 ? ? ? C15 ? bmse000910 1 36 1 1 1 C15 C 13 77.520 ? ? 4 ? ? ? C15 ? bmse000910 1 37 1 1 1 C15 C 13 75.508 ? ? 4 ? ? ? C15 ? bmse000910 1 38 1 1 1 C15 C 13 74.434 ? ? 4 ? ? ? C15 ? bmse000910 1 39 1 1 1 C15 C 13 73.600 ? ? 4 ? ? ? C15 ? bmse000910 1 40 1 1 1 C15 C 13 73.347 ? ? 4 ? ? ? C15 ? bmse000910 1 41 1 1 1 C15 C 13 73.258 ? ? 4 ? ? ? C15 ? bmse000910 1 42 1 1 1 C15 C 13 72.911 ? ? 4 ? ? ? C15 ? bmse000910 1 43 1 1 1 C15 C 13 71.684 ? ? 4 ? ? ? C15 ? bmse000910 1 44 1 1 1 C15 C 13 69.428 ? ? 4 ? ? ? C15 ? bmse000910 1 45 1 1 1 C16 C 13 96.559 ? ? 4 ? ? ? C16 ? bmse000910 1 46 1 1 1 C16 C 13 96.422 ? ? 4 ? ? ? C16 ? bmse000910 1 47 1 1 1 C16 C 13 79.570 ? ? 4 ? ? ? C16 ? bmse000910 1 48 1 1 1 C16 C 13 79.257 ? ? 4 ? ? ? C16 ? bmse000910 1 49 1 1 1 C16 C 13 79.158 ? ? 4 ? ? ? C16 ? bmse000910 1 50 1 1 1 C16 C 13 77.520 ? ? 4 ? ? ? C16 ? bmse000910 1 51 1 1 1 C16 C 13 75.508 ? ? 4 ? ? ? C16 ? bmse000910 1 52 1 1 1 C16 C 13 74.434 ? ? 4 ? ? ? C16 ? bmse000910 1 53 1 1 1 C16 C 13 73.600 ? ? 4 ? ? ? C16 ? bmse000910 1 54 1 1 1 C16 C 13 73.347 ? ? 4 ? ? ? C16 ? bmse000910 1 55 1 1 1 C16 C 13 73.258 ? ? 4 ? ? ? C16 ? bmse000910 1 56 1 1 1 C16 C 13 72.911 ? ? 4 ? ? ? C16 ? bmse000910 1 57 1 1 1 C16 C 13 71.684 ? ? 4 ? ? ? C16 ? bmse000910 1 58 1 1 1 C16 C 13 69.428 ? ? 4 ? ? ? C16 ? bmse000910 1 59 1 1 1 C17 C 13 96.559 ? ? 4 ? ? ? C17 ? bmse000910 1 60 1 1 1 C17 C 13 96.422 ? ? 4 ? ? ? C17 ? bmse000910 1 61 1 1 1 C17 C 13 79.570 ? ? 4 ? ? ? C17 ? bmse000910 1 62 1 1 1 C17 C 13 79.257 ? ? 4 ? ? ? C17 ? bmse000910 1 63 1 1 1 C17 C 13 79.158 ? ? 4 ? ? ? C17 ? bmse000910 1 64 1 1 1 C17 C 13 77.520 ? ? 4 ? ? ? C17 ? bmse000910 1 65 1 1 1 C17 C 13 75.508 ? ? 4 ? ? ? C17 ? bmse000910 1 66 1 1 1 C17 C 13 74.434 ? ? 4 ? ? ? C17 ? bmse000910 1 67 1 1 1 C17 C 13 73.600 ? ? 4 ? ? ? C17 ? bmse000910 1 68 1 1 1 C17 C 13 73.347 ? ? 4 ? ? ? C17 ? bmse000910 1 69 1 1 1 C17 C 13 73.258 ? ? 4 ? ? ? C17 ? bmse000910 1 70 1 1 1 C17 C 13 72.911 ? ? 4 ? ? ? C17 ? bmse000910 1 71 1 1 1 C17 C 13 71.684 ? ? 4 ? ? ? C17 ? bmse000910 1 72 1 1 1 C17 C 13 69.428 ? ? 4 ? ? ? C17 ? bmse000910 1 73 1 1 1 C18 C 13 96.559 ? ? 4 ? ? ? C18 ? bmse000910 1 74 1 1 1 C18 C 13 96.422 ? ? 4 ? ? ? C18 ? bmse000910 1 75 1 1 1 C18 C 13 79.570 ? ? 4 ? ? ? C18 ? bmse000910 1 76 1 1 1 C18 C 13 79.257 ? ? 4 ? ? ? C18 ? bmse000910 1 77 1 1 1 C18 C 13 79.158 ? ? 4 ? ? ? C18 ? bmse000910 1 78 1 1 1 C18 C 13 77.520 ? ? 4 ? ? ? C18 ? bmse000910 1 79 1 1 1 C18 C 13 75.508 ? ? 4 ? ? ? C18 ? bmse000910 1 80 1 1 1 C18 C 13 74.434 ? ? 4 ? ? ? C18 ? bmse000910 1 81 1 1 1 C18 C 13 73.600 ? ? 4 ? ? ? C18 ? bmse000910 1 82 1 1 1 C18 C 13 73.347 ? ? 4 ? ? ? C18 ? bmse000910 1 83 1 1 1 C18 C 13 73.258 ? ? 4 ? ? ? C18 ? bmse000910 1 84 1 1 1 C18 C 13 72.911 ? ? 4 ? ? ? C18 ? bmse000910 1 85 1 1 1 C18 C 13 71.684 ? ? 4 ? ? ? C18 ? bmse000910 1 86 1 1 1 C18 C 13 69.428 ? ? 4 ? ? ? C18 ? bmse000910 1 87 1 1 1 C19 C 13 96.559 ? ? 4 ? ? ? C19 ? bmse000910 1 88 1 1 1 C19 C 13 96.422 ? ? 4 ? ? ? C19 ? bmse000910 1 89 1 1 1 C19 C 13 79.570 ? ? 4 ? ? ? C19 ? bmse000910 1 90 1 1 1 C19 C 13 79.257 ? ? 4 ? ? ? C19 ? bmse000910 1 91 1 1 1 C19 C 13 79.158 ? ? 4 ? ? ? C19 ? bmse000910 1 92 1 1 1 C19 C 13 77.520 ? ? 4 ? ? ? C19 ? bmse000910 1 93 1 1 1 C19 C 13 75.508 ? ? 4 ? ? ? C19 ? bmse000910 1 94 1 1 1 C19 C 13 74.434 ? ? 4 ? ? ? C19 ? bmse000910 1 95 1 1 1 C19 C 13 73.600 ? ? 4 ? ? ? C19 ? bmse000910 1 96 1 1 1 C19 C 13 73.347 ? ? 4 ? ? ? C19 ? bmse000910 1 97 1 1 1 C19 C 13 73.258 ? ? 4 ? ? ? C19 ? bmse000910 1 98 1 1 1 C19 C 13 72.911 ? ? 4 ? ? ? C19 ? bmse000910 1 99 1 1 1 C19 C 13 71.684 ? ? 4 ? ? ? C19 ? bmse000910 1 100 1 1 1 C19 C 13 69.428 ? ? 4 ? ? ? C19 ? bmse000910 1 101 1 1 1 C20 C 13 96.559 ? ? 4 ? ? ? C20 ? bmse000910 1 102 1 1 1 C20 C 13 96.422 ? ? 4 ? ? ? C20 ? bmse000910 1 103 1 1 1 C20 C 13 79.570 ? ? 4 ? ? ? C20 ? bmse000910 1 104 1 1 1 C20 C 13 79.257 ? ? 4 ? ? ? C20 ? bmse000910 1 105 1 1 1 C20 C 13 79.158 ? ? 4 ? ? ? C20 ? bmse000910 1 106 1 1 1 C20 C 13 77.520 ? ? 4 ? ? ? C20 ? bmse000910 1 107 1 1 1 C20 C 13 75.508 ? ? 4 ? ? ? C20 ? bmse000910 1 108 1 1 1 C20 C 13 74.434 ? ? 4 ? ? ? C20 ? bmse000910 1 109 1 1 1 C20 C 13 73.600 ? ? 4 ? ? ? C20 ? bmse000910 1 110 1 1 1 C20 C 13 73.347 ? ? 4 ? ? ? C20 ? bmse000910 1 111 1 1 1 C20 C 13 73.258 ? ? 4 ? ? ? C20 ? bmse000910 1 112 1 1 1 C20 C 13 72.911 ? ? 4 ? ? ? C20 ? bmse000910 1 113 1 1 1 C20 C 13 71.684 ? ? 4 ? ? ? C20 ? bmse000910 1 114 1 1 1 C20 C 13 69.428 ? ? 4 ? ? ? C20 ? bmse000910 1 115 1 1 1 C21 C 13 96.559 ? ? 4 ? ? ? C21 ? bmse000910 1 116 1 1 1 C21 C 13 96.422 ? ? 4 ? ? ? C21 ? bmse000910 1 117 1 1 1 C21 C 13 79.570 ? ? 4 ? ? ? C21 ? bmse000910 1 118 1 1 1 C21 C 13 79.257 ? ? 4 ? ? ? C21 ? bmse000910 1 119 1 1 1 C21 C 13 79.158 ? ? 4 ? ? ? C21 ? bmse000910 1 120 1 1 1 C21 C 13 77.520 ? ? 4 ? ? ? C21 ? bmse000910 1 121 1 1 1 C21 C 13 75.508 ? ? 4 ? ? ? C21 ? bmse000910 1 122 1 1 1 C21 C 13 74.434 ? ? 4 ? ? ? C21 ? bmse000910 1 123 1 1 1 C21 C 13 73.600 ? ? 4 ? ? ? C21 ? bmse000910 1 124 1 1 1 C21 C 13 73.347 ? ? 4 ? ? ? C21 ? bmse000910 1 125 1 1 1 C21 C 13 73.258 ? ? 4 ? ? ? C21 ? bmse000910 1 126 1 1 1 C21 C 13 72.911 ? ? 4 ? ? ? C21 ? bmse000910 1 127 1 1 1 C21 C 13 71.684 ? ? 4 ? ? ? C21 ? bmse000910 1 128 1 1 1 C21 C 13 69.428 ? ? 4 ? ? ? C21 ? bmse000910 1 129 1 1 1 C22 C 13 63.749 ? ? 4 ? ? ? C22 ? bmse000910 1 130 1 1 1 C22 C 13 63.218 ? ? 4 ? ? ? C22 ? bmse000910 1 131 1 1 1 C22 C 13 57.094 ? ? 4 ? ? ? C22 ? bmse000910 1 132 1 1 1 C23 C 13 63.749 ? ? 4 ? ? ? C23 ? bmse000910 1 133 1 1 1 C23 C 13 63.218 ? ? 4 ? ? ? C23 ? bmse000910 1 134 1 1 1 C23 C 13 57.094 ? ? 4 ? ? ? C23 ? bmse000910 1 135 1 1 1 H24 H 1 5.174 ? ? 4 ? ? ? H24 ? bmse000910 1 136 1 1 1 H24 H 1 4.907 ? ? 4 ? ? ? H24 ? bmse000910 1 137 1 1 1 H24 H 1 4.062 ? ? 4 ? ? ? H24 ? bmse000910 1 138 1 1 1 H24 H 1 3.850 ? ? 4 ? ? ? H24 ? bmse000910 1 139 1 1 1 H24 H 1 3.654 ? ? 4 ? ? ? H24 ? bmse000910 1 140 1 1 1 H24 H 1 3.559 ? ? 4 ? ? ? H24 ? bmse000910 1 141 1 1 1 H24 H 1 3.496 ? ? 4 ? ? ? H24 ? bmse000910 1 142 1 1 1 H24 H 1 3.434 ? ? 4 ? ? ? H24 ? bmse000910 1 143 1 1 1 H25 H 1 5.174 ? ? 4 ? ? ? H25 ? bmse000910 1 144 1 1 1 H25 H 1 4.907 ? ? 4 ? ? ? H25 ? bmse000910 1 145 1 1 1 H25 H 1 4.062 ? ? 4 ? ? ? H25 ? bmse000910 1 146 1 1 1 H25 H 1 3.850 ? ? 4 ? ? ? H25 ? bmse000910 1 147 1 1 1 H25 H 1 3.654 ? ? 4 ? ? ? H25 ? bmse000910 1 148 1 1 1 H25 H 1 3.559 ? ? 4 ? ? ? H25 ? bmse000910 1 149 1 1 1 H25 H 1 3.496 ? ? 4 ? ? ? H25 ? bmse000910 1 150 1 1 1 H25 H 1 3.434 ? ? 4 ? ? ? H25 ? bmse000910 1 151 1 1 1 H26 H 1 4.734 ? ? 1 ? ? ? H26 ? bmse000910 1 152 1 1 1 H27 H 1 5.174 ? ? 4 ? ? ? H27 ? bmse000910 1 153 1 1 1 H27 H 1 4.907 ? ? 4 ? ? ? H27 ? bmse000910 1 154 1 1 1 H27 H 1 4.062 ? ? 4 ? ? ? H27 ? bmse000910 1 155 1 1 1 H27 H 1 3.850 ? ? 4 ? ? ? H27 ? bmse000910 1 156 1 1 1 H27 H 1 3.654 ? ? 4 ? ? ? H27 ? bmse000910 1 157 1 1 1 H27 H 1 3.559 ? ? 4 ? ? ? H27 ? bmse000910 1 158 1 1 1 H27 H 1 3.496 ? ? 4 ? ? ? H27 ? bmse000910 1 159 1 1 1 H27 H 1 3.434 ? ? 4 ? ? ? H27 ? bmse000910 1 160 1 1 1 H28 H 1 5.174 ? ? 4 ? ? ? H28 ? bmse000910 1 161 1 1 1 H28 H 1 4.907 ? ? 4 ? ? ? H28 ? bmse000910 1 162 1 1 1 H28 H 1 4.062 ? ? 4 ? ? ? H28 ? bmse000910 1 163 1 1 1 H28 H 1 3.850 ? ? 4 ? ? ? H28 ? bmse000910 1 164 1 1 1 H28 H 1 3.654 ? ? 4 ? ? ? H28 ? bmse000910 1 165 1 1 1 H28 H 1 3.559 ? ? 4 ? ? ? H28 ? bmse000910 1 166 1 1 1 H28 H 1 3.496 ? ? 4 ? ? ? H28 ? bmse000910 1 167 1 1 1 H28 H 1 3.434 ? ? 4 ? ? ? H28 ? bmse000910 1 168 1 1 1 H29 H 1 5.174 ? ? 4 ? ? ? H29 ? bmse000910 1 169 1 1 1 H29 H 1 4.907 ? ? 4 ? ? ? H29 ? bmse000910 1 170 1 1 1 H29 H 1 4.062 ? ? 4 ? ? ? H29 ? bmse000910 1 171 1 1 1 H29 H 1 3.850 ? ? 4 ? ? ? H29 ? bmse000910 1 172 1 1 1 H29 H 1 3.654 ? ? 4 ? ? ? H29 ? bmse000910 1 173 1 1 1 H29 H 1 3.559 ? ? 4 ? ? ? H29 ? bmse000910 1 174 1 1 1 H29 H 1 3.496 ? ? 4 ? ? ? H29 ? bmse000910 1 175 1 1 1 H29 H 1 3.434 ? ? 4 ? ? ? H29 ? bmse000910 1 176 1 1 1 H30 H 1 5.174 ? ? 4 ? ? ? H30 ? bmse000910 1 177 1 1 1 H30 H 1 4.907 ? ? 4 ? ? ? H30 ? bmse000910 1 178 1 1 1 H30 H 1 4.062 ? ? 4 ? ? ? H30 ? bmse000910 1 179 1 1 1 H30 H 1 3.850 ? ? 4 ? ? ? H30 ? bmse000910 1 180 1 1 1 H30 H 1 3.654 ? ? 4 ? ? ? H30 ? bmse000910 1 181 1 1 1 H30 H 1 3.559 ? ? 4 ? ? ? H30 ? bmse000910 1 182 1 1 1 H30 H 1 3.496 ? ? 4 ? ? ? H30 ? bmse000910 1 183 1 1 1 H30 H 1 3.434 ? ? 4 ? ? ? H30 ? bmse000910 1 184 1 1 1 H31 H 1 5.174 ? ? 4 ? ? ? H31 ? bmse000910 1 185 1 1 1 H31 H 1 4.907 ? ? 4 ? ? ? H31 ? bmse000910 1 186 1 1 1 H31 H 1 4.062 ? ? 4 ? ? ? H31 ? bmse000910 1 187 1 1 1 H31 H 1 3.850 ? ? 4 ? ? ? H31 ? bmse000910 1 188 1 1 1 H31 H 1 3.654 ? ? 4 ? ? ? H31 ? bmse000910 1 189 1 1 1 H31 H 1 3.559 ? ? 4 ? ? ? H31 ? bmse000910 1 190 1 1 1 H31 H 1 3.496 ? ? 4 ? ? ? H31 ? bmse000910 1 191 1 1 1 H31 H 1 3.434 ? ? 4 ? ? ? H31 ? bmse000910 1 192 1 1 1 H32 H 1 5.174 ? ? 4 ? ? ? H32 ? bmse000910 1 193 1 1 1 H32 H 1 4.907 ? ? 4 ? ? ? H32 ? bmse000910 1 194 1 1 1 H32 H 1 4.062 ? ? 4 ? ? ? H32 ? bmse000910 1 195 1 1 1 H32 H 1 3.850 ? ? 4 ? ? ? H32 ? bmse000910 1 196 1 1 1 H32 H 1 3.654 ? ? 4 ? ? ? H32 ? bmse000910 1 197 1 1 1 H32 H 1 3.559 ? ? 4 ? ? ? H32 ? bmse000910 1 198 1 1 1 H32 H 1 3.496 ? ? 4 ? ? ? H32 ? bmse000910 1 199 1 1 1 H32 H 1 3.434 ? ? 4 ? ? ? H32 ? bmse000910 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 1 bmse000910 1 1 15 bmse000910 1 1 31 bmse000910 1 1 45 bmse000910 1 1 59 bmse000910 1 1 73 bmse000910 1 1 87 bmse000910 1 1 101 bmse000910 1 1 115 bmse000910 1 2 2 bmse000910 1 2 16 bmse000910 1 2 32 bmse000910 1 2 46 bmse000910 1 2 60 bmse000910 1 2 74 bmse000910 1 2 88 bmse000910 1 2 102 bmse000910 1 2 116 bmse000910 1 3 3 bmse000910 1 3 17 bmse000910 1 3 33 bmse000910 1 3 47 bmse000910 1 3 61 bmse000910 1 3 75 bmse000910 1 3 89 bmse000910 1 3 103 bmse000910 1 3 117 bmse000910 1 4 4 bmse000910 1 4 18 bmse000910 1 4 34 bmse000910 1 4 48 bmse000910 1 4 62 bmse000910 1 4 76 bmse000910 1 4 90 bmse000910 1 4 104 bmse000910 1 4 118 bmse000910 1 5 5 bmse000910 1 5 19 bmse000910 1 5 35 bmse000910 1 5 49 bmse000910 1 5 63 bmse000910 1 5 77 bmse000910 1 5 91 bmse000910 1 5 105 bmse000910 1 5 119 bmse000910 1 6 6 bmse000910 1 6 20 bmse000910 1 6 36 bmse000910 1 6 50 bmse000910 1 6 64 bmse000910 1 6 78 bmse000910 1 6 92 bmse000910 1 6 106 bmse000910 1 6 120 bmse000910 1 7 7 bmse000910 1 7 21 bmse000910 1 7 37 bmse000910 1 7 51 bmse000910 1 7 65 bmse000910 1 7 79 bmse000910 1 7 93 bmse000910 1 7 107 bmse000910 1 7 121 bmse000910 1 8 8 bmse000910 1 8 22 bmse000910 1 8 38 bmse000910 1 8 52 bmse000910 1 8 66 bmse000910 1 8 80 bmse000910 1 8 94 bmse000910 1 8 108 bmse000910 1 8 122 bmse000910 1 9 9 bmse000910 1 9 23 bmse000910 1 9 39 bmse000910 1 9 53 bmse000910 1 9 67 bmse000910 1 9 81 bmse000910 1 9 95 bmse000910 1 9 109 bmse000910 1 9 123 bmse000910 1 10 10 bmse000910 1 10 24 bmse000910 1 10 40 bmse000910 1 10 54 bmse000910 1 10 68 bmse000910 1 10 82 bmse000910 1 10 96 bmse000910 1 10 110 bmse000910 1 10 124 bmse000910 1 11 11 bmse000910 1 11 25 bmse000910 1 11 41 bmse000910 1 11 55 bmse000910 1 11 69 bmse000910 1 11 83 bmse000910 1 11 97 bmse000910 1 11 111 bmse000910 1 11 125 bmse000910 1 12 12 bmse000910 1 12 26 bmse000910 1 12 42 bmse000910 1 12 56 bmse000910 1 12 70 bmse000910 1 12 84 bmse000910 1 12 98 bmse000910 1 12 112 bmse000910 1 12 126 bmse000910 1 13 13 bmse000910 1 13 27 bmse000910 1 13 43 bmse000910 1 13 57 bmse000910 1 13 71 bmse000910 1 13 85 bmse000910 1 13 99 bmse000910 1 13 113 bmse000910 1 13 127 bmse000910 1 14 14 bmse000910 1 14 28 bmse000910 1 14 44 bmse000910 1 14 58 bmse000910 1 14 72 bmse000910 1 14 86 bmse000910 1 14 100 bmse000910 1 14 114 bmse000910 1 14 128 bmse000910 1 15 129 bmse000910 1 15 132 bmse000910 1 16 130 bmse000910 1 16 133 bmse000910 1 17 131 bmse000910 1 17 134 bmse000910 1 18 135 bmse000910 1 18 143 bmse000910 1 18 152 bmse000910 1 18 160 bmse000910 1 18 168 bmse000910 1 18 176 bmse000910 1 18 184 bmse000910 1 18 192 bmse000910 1 19 136 bmse000910 1 19 144 bmse000910 1 19 153 bmse000910 1 19 161 bmse000910 1 19 169 bmse000910 1 19 177 bmse000910 1 19 185 bmse000910 1 19 193 bmse000910 1 20 137 bmse000910 1 20 145 bmse000910 1 20 154 bmse000910 1 20 162 bmse000910 1 20 170 bmse000910 1 20 178 bmse000910 1 20 186 bmse000910 1 20 194 bmse000910 1 21 138 bmse000910 1 21 146 bmse000910 1 21 155 bmse000910 1 21 163 bmse000910 1 21 171 bmse000910 1 21 179 bmse000910 1 21 187 bmse000910 1 21 195 bmse000910 1 22 139 bmse000910 1 22 147 bmse000910 1 22 156 bmse000910 1 22 164 bmse000910 1 22 172 bmse000910 1 22 180 bmse000910 1 22 188 bmse000910 1 22 196 bmse000910 1 23 140 bmse000910 1 23 148 bmse000910 1 23 157 bmse000910 1 23 165 bmse000910 1 23 173 bmse000910 1 23 181 bmse000910 1 23 189 bmse000910 1 23 197 bmse000910 1 24 141 bmse000910 1 24 149 bmse000910 1 24 158 bmse000910 1 24 166 bmse000910 1 24 174 bmse000910 1 24 182 bmse000910 1 24 190 bmse000910 1 24 198 bmse000910 1 25 142 bmse000910 1 25 150 bmse000910 1 25 159 bmse000910 1 25 167 bmse000910 1 25 175 bmse000910 1 25 183 bmse000910 1 25 191 bmse000910 1 25 199 bmse000910 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 bmse000910 _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" ? 8012.82051282051 ? ? bmse000910 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 ? ? bmse000910 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000910 1 2 ? ? bmse000910 1 3 ? ? bmse000910 1 4 ? ? bmse000910 1 5 ? ? bmse000910 1 6 ? ? bmse000910 1 7 ? ? bmse000910 1 8 ? ? bmse000910 1 9 ? ? bmse000910 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000910 1 2 0.3 ? integration bmse000910 1 3 0.2 ? integration bmse000910 1 4 2 0.5 integration bmse000910 1 5 16 0.5 integration bmse000910 1 6 2.2 ? integration bmse000910 1 7 2 0.5 integration bmse000910 1 8 0.7 ? integration bmse000910 1 9 2 0.5 integration bmse000910 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 5.174 ? ? ? d bmse000910 1 2 1 4.907 ? ? ? d bmse000910 1 3 1 4.734 ? ? ? ? bmse000910 1 4 1 4.062 ? ? ? m bmse000910 1 5 1 3.850 ? ? ? m bmse000910 1 6 1 3.654 ? ? ? m bmse000910 1 7 1 3.559 ? ? ? m bmse000910 1 8 1 3.496 ? ? ? m bmse000910 1 9 1 3.434 ? ? ? m bmse000910 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 5.174 ? ? ? 1 1 1 1 H24 ? bmse000910 1 1 1 ? ? 5.174 ? ? ? 1 1 1 1 H25 ? bmse000910 1 1 1 ? ? 5.174 ? ? ? 1 1 1 1 H27 ? bmse000910 1 1 1 ? ? 5.174 ? ? ? 1 1 1 1 H28 ? bmse000910 1 1 1 ? ? 5.174 ? ? ? 1 1 1 1 H29 ? bmse000910 1 1 1 ? ? 5.174 ? ? ? 1 1 1 1 H30 ? bmse000910 1 1 1 ? ? 5.174 ? ? ? 1 1 1 1 H31 ? bmse000910 1 1 1 ? ? 5.174 ? ? ? 1 1 1 1 H32 ? bmse000910 1 2 1 ? ? 4.907 ? ? ? 1 1 1 1 H24 ? bmse000910 1 2 1 ? ? 4.907 ? ? ? 1 1 1 1 H25 ? bmse000910 1 2 1 ? ? 4.907 ? ? ? 1 1 1 1 H27 ? bmse000910 1 2 1 ? ? 4.907 ? ? ? 1 1 1 1 H28 ? bmse000910 1 2 1 ? ? 4.907 ? ? ? 1 1 1 1 H29 ? bmse000910 1 2 1 ? ? 4.907 ? ? ? 1 1 1 1 H30 ? bmse000910 1 2 1 ? ? 4.907 ? ? ? 1 1 1 1 H31 ? bmse000910 1 2 1 ? ? 4.907 ? ? ? 1 1 1 1 H32 ? bmse000910 1 3 1 ? ? 4.734 ? ? ? 1 1 1 1 H26 ? bmse000910 1 4 1 ? ? 4.062 ? ? ? 1 1 1 1 H24 ? bmse000910 1 4 1 ? ? 4.062 ? ? ? 1 1 1 1 H25 ? bmse000910 1 4 1 ? ? 4.062 ? ? ? 1 1 1 1 H27 ? bmse000910 1 4 1 ? ? 4.062 ? ? ? 1 1 1 1 H28 ? bmse000910 1 4 1 ? ? 4.062 ? ? ? 1 1 1 1 H29 ? bmse000910 1 4 1 ? ? 4.062 ? ? ? 1 1 1 1 H30 ? bmse000910 1 4 1 ? ? 4.062 ? ? ? 1 1 1 1 H31 ? bmse000910 1 4 1 ? ? 4.062 ? ? ? 1 1 1 1 H32 ? bmse000910 1 5 1 ? ? 3.850 ? ? ? 1 1 1 1 H24 ? bmse000910 1 5 1 ? ? 3.850 ? ? ? 1 1 1 1 H25 ? bmse000910 1 5 1 ? ? 3.850 ? ? ? 1 1 1 1 H27 ? bmse000910 1 5 1 ? ? 3.850 ? ? ? 1 1 1 1 H28 ? bmse000910 1 5 1 ? ? 3.850 ? ? ? 1 1 1 1 H29 ? bmse000910 1 5 1 ? ? 3.850 ? ? ? 1 1 1 1 H30 ? bmse000910 1 5 1 ? ? 3.850 ? ? ? 1 1 1 1 H31 ? bmse000910 1 5 1 ? ? 3.850 ? ? ? 1 1 1 1 H32 ? bmse000910 1 5 1 ? ? 3.850 ? ? ? 1 1 1 1 H34 ? bmse000910 1 5 1 ? ? 3.850 ? ? ? 1 1 1 1 H37 ? bmse000910 1 6 1 ? ? 3.654 ? ? ? 1 1 1 1 H24 ? bmse000910 1 6 1 ? ? 3.654 ? ? ? 1 1 1 1 H25 ? bmse000910 1 6 1 ? ? 3.654 ? ? ? 1 1 1 1 H27 ? bmse000910 1 6 1 ? ? 3.654 ? ? ? 1 1 1 1 H28 ? bmse000910 1 6 1 ? ? 3.654 ? ? ? 1 1 1 1 H29 ? bmse000910 1 6 1 ? ? 3.654 ? ? ? 1 1 1 1 H30 ? bmse000910 1 6 1 ? ? 3.654 ? ? ? 1 1 1 1 H31 ? bmse000910 1 6 1 ? ? 3.654 ? ? ? 1 1 1 1 H32 ? bmse000910 1 7 1 ? ? 3.559 ? ? ? 1 1 1 1 H24 ? bmse000910 1 7 1 ? ? 3.559 ? ? ? 1 1 1 1 H25 ? bmse000910 1 7 1 ? ? 3.559 ? ? ? 1 1 1 1 H27 ? bmse000910 1 7 1 ? ? 3.559 ? ? ? 1 1 1 1 H28 ? bmse000910 1 7 1 ? ? 3.559 ? ? ? 1 1 1 1 H29 ? bmse000910 1 7 1 ? ? 3.559 ? ? ? 1 1 1 1 H30 ? bmse000910 1 7 1 ? ? 3.559 ? ? ? 1 1 1 1 H31 ? bmse000910 1 7 1 ? ? 3.559 ? ? ? 1 1 1 1 H32 ? bmse000910 1 8 1 ? ? 3.496 ? ? ? 1 1 1 1 H24 ? bmse000910 1 8 1 ? ? 3.496 ? ? ? 1 1 1 1 H25 ? bmse000910 1 8 1 ? ? 3.496 ? ? ? 1 1 1 1 H27 ? bmse000910 1 8 1 ? ? 3.496 ? ? ? 1 1 1 1 H28 ? bmse000910 1 8 1 ? ? 3.496 ? ? ? 1 1 1 1 H29 ? bmse000910 1 8 1 ? ? 3.496 ? ? ? 1 1 1 1 H30 ? bmse000910 1 8 1 ? ? 3.496 ? ? ? 1 1 1 1 H31 ? bmse000910 1 8 1 ? ? 3.496 ? ? ? 1 1 1 1 H32 ? bmse000910 1 9 1 ? ? 3.434 ? ? ? 1 1 1 1 H24 ? bmse000910 1 9 1 ? ? 3.434 ? ? ? 1 1 1 1 H25 ? bmse000910 1 9 1 ? ? 3.434 ? ? ? 1 1 1 1 H27 ? bmse000910 1 9 1 ? ? 3.434 ? ? ? 1 1 1 1 H28 ? bmse000910 1 9 1 ? ? 3.434 ? ? ? 1 1 1 1 H29 ? bmse000910 1 9 1 ? ? 3.434 ? ? ? 1 1 1 1 H30 ? bmse000910 1 9 1 ? ? 3.434 ? ? ? 1 1 1 1 H31 ? bmse000910 1 9 1 ? ? 3.434 ? ? ? 1 1 1 1 H32 ? bmse000910 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 ? ? bmse000910 1 2 ? ? bmse000910 1 3 ? ? bmse000910 1 4 ? ? bmse000910 1 5 ? ? bmse000910 1 6 ? ? bmse000910 1 7 ? ? bmse000910 1 8 ? ? bmse000910 1 9 ? ? bmse000910 1 10 ? ? bmse000910 1 11 ? ? bmse000910 1 12 ? ? bmse000910 1 13 ? ? bmse000910 1 14 ? ? bmse000910 1 15 ? ? bmse000910 1 16 ? ? bmse000910 1 17 ? ? bmse000910 1 18 ? ? bmse000910 1 19 ? ? bmse000910 1 20 ? ? bmse000910 1 21 ? ? bmse000910 1 22 ? ? bmse000910 1 23 ? ? bmse000910 1 24 ? ? bmse000910 1 25 ? ? bmse000910 1 26 ? ? bmse000910 1 27 ? ? bmse000910 1 28 ? ? bmse000910 1 29 ? ? bmse000910 1 30 ? ? bmse000910 1 31 ? ? bmse000910 1 32 ? ? bmse000910 1 33 ? ? bmse000910 1 34 ? ? bmse000910 1 35 ? ? bmse000910 1 36 ? ? bmse000910 1 37 ? ? bmse000910 1 38 ? ? bmse000910 1 39 ? ? bmse000910 1 40 ? ? bmse000910 1 41 ? ? bmse000910 1 42 ? ? bmse000910 1 43 ? ? bmse000910 1 44 ? ? bmse000910 1 45 ? ? bmse000910 1 46 ? ? bmse000910 1 47 ? ? bmse000910 1 48 ? ? bmse000910 1 49 ? ? bmse000910 1 50 ? ? bmse000910 1 51 ? ? bmse000910 1 52 ? ? bmse000910 1 53 ? ? bmse000910 1 54 ? ? bmse000910 1 55 ? ? bmse000910 1 56 ? ? bmse000910 1 57 ? ? bmse000910 1 58 ? ? bmse000910 1 59 ? ? bmse000910 1 60 ? ? bmse000910 1 61 ? ? bmse000910 1 62 ? ? bmse000910 1 63 ? ? bmse000910 1 64 ? ? bmse000910 1 65 ? ? bmse000910 1 66 ? ? bmse000910 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 1.03 ? Height bmse000910 1 2 1.11 ? Height bmse000910 1 3 0.49 ? Height bmse000910 1 4 0.49 ? Height bmse000910 1 5 0.84 ? Height bmse000910 1 6 0.90 ? Height bmse000910 1 7 1.24 ? Height bmse000910 1 8 0.52 ? Height bmse000910 1 9 0.48 ? Height bmse000910 1 10 0.40 ? Height bmse000910 1 11 0.90 ? Height bmse000910 1 12 0.91 ? Height bmse000910 1 13 1.21 ? Height bmse000910 1 14 1.32 ? Height bmse000910 1 15 0.27 ? Height bmse000910 1 16 0.63 ? Height bmse000910 1 17 0.90 ? Height bmse000910 1 18 0.82 ? Height bmse000910 1 19 0.88 ? Height bmse000910 1 20 0.86 ? Height bmse000910 1 21 1.25 ? Height bmse000910 1 22 0.49 ? Height bmse000910 1 23 1.07 ? Height bmse000910 1 24 0.49 ? Height bmse000910 1 25 0.37 ? Height bmse000910 1 26 0.41 ? Height bmse000910 1 27 0.41 ? Height bmse000910 1 28 0.85 ? Height bmse000910 1 29 1.01 ? Height bmse000910 1 30 0.39 ? Height bmse000910 1 31 0.88 ? Height bmse000910 1 32 0.46 ? Height bmse000910 1 33 0.55 ? Height bmse000910 1 34 0.34 ? Height bmse000910 1 35 0.47 ? Height bmse000910 1 36 0.42 ? Height bmse000910 1 37 0.49 ? Height bmse000910 1 38 0.91 ? Height bmse000910 1 39 0.71 ? Height bmse000910 1 40 0.74 ? Height bmse000910 1 41 0.62 ? Height bmse000910 1 42 0.59 ? Height bmse000910 1 43 0.53 ? Height bmse000910 1 44 0.59 ? Height bmse000910 1 45 0.35 ? Height bmse000910 1 46 0.69 ? Height bmse000910 1 47 0.45 ? Height bmse000910 1 48 0.71 ? Height bmse000910 1 49 0.38 ? Height bmse000910 1 50 0.96 ? Height bmse000910 1 51 0.60 ? Height bmse000910 1 52 1.04 ? Height bmse000910 1 53 0.53 ? Height bmse000910 1 54 0.60 ? Height bmse000910 1 55 0.34 ? Height bmse000910 1 56 1.10 ? Height bmse000910 1 57 0.61 ? Height bmse000910 1 58 0.54 ? Height bmse000910 1 59 0.30 ? Height bmse000910 1 60 0.46 ? Height bmse000910 1 61 0.52 ? Height bmse000910 1 62 0.51 ? Height bmse000910 1 63 0.64 ? Height bmse000910 1 64 0.45 ? Height bmse000910 1 65 0.37 ? Height bmse000910 1 66 0.33 ? Height bmse000910 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 5.1756 ? bmse000910 1 2 1 5.1723 ? bmse000910 1 3 1 4.9084 ? bmse000910 1 4 1 4.9064 ? bmse000910 1 5 1 4.0679 ? bmse000910 1 6 1 4.0665 ? bmse000910 1 7 1 4.0615 ? bmse000910 1 8 1 4.0561 ? bmse000910 1 9 1 4.0545 ? bmse000910 1 10 1 3.9959 ? bmse000910 1 11 1 3.9927 ? bmse000910 1 12 1 3.9892 ? bmse000910 1 13 1 3.9862 ? bmse000910 1 14 1 3.9825 ? bmse000910 1 15 1 3.9744 ? bmse000910 1 16 1 3.9635 ? bmse000910 1 17 1 3.9574 ? bmse000910 1 18 1 3.9536 ? bmse000910 1 19 1 3.9334 ? bmse000910 1 20 1 3.9291 ? bmse000910 1 21 1 3.8950 ? bmse000910 1 22 1 3.8861 ? bmse000910 1 23 1 3.8809 ? bmse000910 1 24 1 3.8609 ? bmse000910 1 25 1 3.8567 ? bmse000910 1 26 1 3.8496 ? bmse000910 1 27 1 3.8465 ? bmse000910 1 28 1 3.8252 ? bmse000910 1 29 1 3.8213 ? bmse000910 1 30 1 3.8075 ? bmse000910 1 31 1 3.8043 ? bmse000910 1 32 1 3.7999 ? bmse000910 1 33 1 3.7805 ? bmse000910 1 34 1 3.7768 ? bmse000910 1 35 1 3.7713 ? bmse000910 1 36 1 3.7557 ? bmse000910 1 37 1 3.7538 ? bmse000910 1 38 1 3.7471 ? bmse000910 1 39 1 3.7433 ? bmse000910 1 40 1 3.7334 ? bmse000910 1 41 1 3.7296 ? bmse000910 1 42 1 3.7226 ? bmse000910 1 43 1 3.7187 ? bmse000910 1 44 1 3.7089 ? bmse000910 1 45 1 3.7054 ? bmse000910 1 46 1 3.6690 ? bmse000910 1 47 1 3.6652 ? bmse000910 1 48 1 3.6625 ? bmse000910 1 49 1 3.6588 ? bmse000910 1 50 1 3.6498 ? bmse000910 1 51 1 3.6459 ? bmse000910 1 52 1 3.6433 ? bmse000910 1 53 1 3.6395 ? bmse000910 1 54 1 3.5802 ? bmse000910 1 55 1 3.5762 ? bmse000910 1 56 1 3.5608 ? bmse000910 1 57 1 3.5567 ? bmse000910 1 58 1 3.5414 ? bmse000910 1 59 1 3.5374 ? bmse000910 1 60 1 3.4535 ? bmse000910 1 61 1 3.4493 ? bmse000910 1 62 1 3.4400 ? bmse000910 1 63 1 3.4345 ? bmse000910 1 64 1 3.4297 ? bmse000910 1 65 1 3.4204 ? bmse000910 1 66 1 3.4159 ? bmse000910 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 bmse000910 _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" ? 29761.9047619048 ? ? bmse000910 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 ? ? bmse000910 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000910 2 2 ? ? bmse000910 2 3 ? ? bmse000910 2 4 ? ? bmse000910 2 5 ? ? bmse000910 2 6 ? ? bmse000910 2 7 ? ? bmse000910 2 8 ? ? bmse000910 2 9 ? ? bmse000910 2 10 ? ? bmse000910 2 11 ? ? bmse000910 2 12 ? ? bmse000910 2 13 ? ? bmse000910 2 14 ? ? bmse000910 2 15 ? ? bmse000910 2 16 ? ? bmse000910 2 17 ? ? bmse000910 2 18 ? ? bmse000910 2 19 ? ? bmse000910 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Phase_val _Peak_char.Phase_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 102.941 ? ? ? ? bmse000910 2 2 1 102.899 ? ? ? ? bmse000910 2 3 1 96.559 ? ? ? ? bmse000910 2 4 1 96.422 ? ? ? ? bmse000910 2 5 1 79.570 ? ? ? ? bmse000910 2 6 1 79.257 ? ? ? ? bmse000910 2 7 1 79.158 ? ? ? ? bmse000910 2 8 1 77.520 ? ? ? ? bmse000910 2 9 1 75.508 ? ? ? ? bmse000910 2 10 1 74.434 ? ? ? ? bmse000910 2 11 1 73.600 ? ? ? ? bmse000910 2 12 1 73.347 ? ? ? ? bmse000910 2 13 1 73.258 ? ? ? ? bmse000910 2 14 1 72.911 ? ? ? ? bmse000910 2 15 1 71.684 ? ? ? ? bmse000910 2 16 1 69.428 ? ? ? ? bmse000910 2 17 1 63.749 ? ? ? ? bmse000910 2 18 1 63.218 ? ? ? ? bmse000910 2 19 1 57.094 ? ? ? ? bmse000910 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 102.941 ? ? ? 1 1 1 1 C14 ? bmse000910 2 2 1 ? ? 102.899 ? ? ? 1 1 1 1 C14 ? bmse000910 2 3 1 ? ? 96.559 ? ? ? 1 1 1 1 C12 ? bmse000910 2 3 1 ? ? 96.559 ? ? ? 1 1 1 1 C13 ? bmse000910 2 3 1 ? ? 96.559 ? ? ? 1 1 1 1 C15 ? bmse000910 2 3 1 ? ? 96.559 ? ? ? 1 1 1 1 C16 ? bmse000910 2 3 1 ? ? 96.559 ? ? ? 1 1 1 1 C17 ? bmse000910 2 3 1 ? ? 96.559 ? ? ? 1 1 1 1 C18 ? bmse000910 2 3 1 ? ? 96.559 ? ? ? 1 1 1 1 C19 ? bmse000910 2 3 1 ? ? 96.559 ? ? ? 1 1 1 1 C20 ? bmse000910 2 3 1 ? ? 96.559 ? ? ? 1 1 1 1 C21 ? bmse000910 2 4 1 ? ? 96.422 ? ? ? 1 1 1 1 C12 ? bmse000910 2 4 1 ? ? 96.422 ? ? ? 1 1 1 1 C13 ? bmse000910 2 4 1 ? ? 96.422 ? ? ? 1 1 1 1 C15 ? bmse000910 2 4 1 ? ? 96.422 ? ? ? 1 1 1 1 C16 ? bmse000910 2 4 1 ? ? 96.422 ? ? ? 1 1 1 1 C17 ? bmse000910 2 4 1 ? ? 96.422 ? ? ? 1 1 1 1 C18 ? bmse000910 2 4 1 ? ? 96.422 ? ? ? 1 1 1 1 C19 ? bmse000910 2 4 1 ? ? 96.422 ? ? ? 1 1 1 1 C20 ? bmse000910 2 4 1 ? ? 96.422 ? ? ? 1 1 1 1 C21 ? bmse000910 2 5 1 ? ? 79.570 ? ? ? 1 1 1 1 C12 ? bmse000910 2 5 1 ? ? 79.570 ? ? ? 1 1 1 1 C13 ? bmse000910 2 5 1 ? ? 79.570 ? ? ? 1 1 1 1 C15 ? bmse000910 2 5 1 ? ? 79.570 ? ? ? 1 1 1 1 C16 ? bmse000910 2 5 1 ? ? 79.570 ? ? ? 1 1 1 1 C17 ? bmse000910 2 5 1 ? ? 79.570 ? ? ? 1 1 1 1 C18 ? bmse000910 2 5 1 ? ? 79.570 ? ? ? 1 1 1 1 C19 ? bmse000910 2 5 1 ? ? 79.570 ? ? ? 1 1 1 1 C20 ? bmse000910 2 5 1 ? ? 79.570 ? ? ? 1 1 1 1 C21 ? bmse000910 2 6 1 ? ? 79.257 ? ? ? 1 1 1 1 C12 ? bmse000910 2 6 1 ? ? 79.257 ? ? ? 1 1 1 1 C13 ? bmse000910 2 6 1 ? ? 79.257 ? ? ? 1 1 1 1 C15 ? bmse000910 2 6 1 ? ? 79.257 ? ? ? 1 1 1 1 C16 ? bmse000910 2 6 1 ? ? 79.257 ? ? ? 1 1 1 1 C17 ? bmse000910 2 6 1 ? ? 79.257 ? ? ? 1 1 1 1 C18 ? bmse000910 2 6 1 ? ? 79.257 ? ? ? 1 1 1 1 C19 ? bmse000910 2 6 1 ? ? 79.257 ? ? ? 1 1 1 1 C20 ? bmse000910 2 6 1 ? ? 79.257 ? ? ? 1 1 1 1 C21 ? bmse000910 2 7 1 ? ? 79.158 ? ? ? 1 1 1 1 C12 ? bmse000910 2 7 1 ? ? 79.158 ? ? ? 1 1 1 1 C13 ? bmse000910 2 7 1 ? ? 79.158 ? ? ? 1 1 1 1 C15 ? bmse000910 2 7 1 ? ? 79.158 ? ? ? 1 1 1 1 C16 ? bmse000910 2 7 1 ? ? 79.158 ? ? ? 1 1 1 1 C17 ? bmse000910 2 7 1 ? ? 79.158 ? ? ? 1 1 1 1 C18 ? bmse000910 2 7 1 ? ? 79.158 ? ? ? 1 1 1 1 C19 ? bmse000910 2 7 1 ? ? 79.158 ? ? ? 1 1 1 1 C20 ? bmse000910 2 7 1 ? ? 79.158 ? ? ? 1 1 1 1 C21 ? bmse000910 2 8 1 ? ? 77.520 ? ? ? 1 1 1 1 C12 ? bmse000910 2 8 1 ? ? 77.520 ? ? ? 1 1 1 1 C13 ? bmse000910 2 8 1 ? ? 77.520 ? ? ? 1 1 1 1 C15 ? bmse000910 2 8 1 ? ? 77.520 ? ? ? 1 1 1 1 C16 ? bmse000910 2 8 1 ? ? 77.520 ? ? ? 1 1 1 1 C17 ? bmse000910 2 8 1 ? ? 77.520 ? ? ? 1 1 1 1 C18 ? bmse000910 2 8 1 ? ? 77.520 ? ? ? 1 1 1 1 C19 ? bmse000910 2 8 1 ? ? 77.520 ? ? ? 1 1 1 1 C20 ? bmse000910 2 8 1 ? ? 77.520 ? ? ? 1 1 1 1 C21 ? bmse000910 2 9 1 ? ? 75.508 ? ? ? 1 1 1 1 C12 ? bmse000910 2 9 1 ? ? 75.508 ? ? ? 1 1 1 1 C13 ? bmse000910 2 9 1 ? ? 75.508 ? ? ? 1 1 1 1 C15 ? bmse000910 2 9 1 ? ? 75.508 ? ? ? 1 1 1 1 C16 ? bmse000910 2 9 1 ? ? 75.508 ? ? ? 1 1 1 1 C17 ? bmse000910 2 9 1 ? ? 75.508 ? ? ? 1 1 1 1 C18 ? bmse000910 2 9 1 ? ? 75.508 ? ? ? 1 1 1 1 C19 ? bmse000910 2 9 1 ? ? 75.508 ? ? ? 1 1 1 1 C20 ? bmse000910 2 9 1 ? ? 75.508 ? ? ? 1 1 1 1 C21 ? bmse000910 2 10 1 ? ? 74.434 ? ? ? 1 1 1 1 C12 ? bmse000910 2 10 1 ? ? 74.434 ? ? ? 1 1 1 1 C13 ? bmse000910 2 10 1 ? ? 74.434 ? ? ? 1 1 1 1 C15 ? bmse000910 2 10 1 ? ? 74.434 ? ? ? 1 1 1 1 C16 ? bmse000910 2 10 1 ? ? 74.434 ? ? ? 1 1 1 1 C17 ? bmse000910 2 10 1 ? ? 74.434 ? ? ? 1 1 1 1 C18 ? bmse000910 2 10 1 ? ? 74.434 ? ? ? 1 1 1 1 C19 ? bmse000910 2 10 1 ? ? 74.434 ? ? ? 1 1 1 1 C20 ? bmse000910 2 10 1 ? ? 74.434 ? ? ? 1 1 1 1 C21 ? bmse000910 2 11 1 ? ? 73.600 ? ? ? 1 1 1 1 C12 ? bmse000910 2 11 1 ? ? 73.600 ? ? ? 1 1 1 1 C13 ? bmse000910 2 11 1 ? ? 73.600 ? ? ? 1 1 1 1 C15 ? bmse000910 2 11 1 ? ? 73.600 ? ? ? 1 1 1 1 C16 ? bmse000910 2 11 1 ? ? 73.600 ? ? ? 1 1 1 1 C17 ? bmse000910 2 11 1 ? ? 73.600 ? ? ? 1 1 1 1 C18 ? bmse000910 2 11 1 ? ? 73.600 ? ? ? 1 1 1 1 C19 ? bmse000910 2 11 1 ? ? 73.600 ? ? ? 1 1 1 1 C20 ? bmse000910 2 11 1 ? ? 73.600 ? ? ? 1 1 1 1 C21 ? bmse000910 2 12 1 ? ? 73.347 ? ? ? 1 1 1 1 C12 ? bmse000910 2 12 1 ? ? 73.347 ? ? ? 1 1 1 1 C13 ? bmse000910 2 12 1 ? ? 73.347 ? ? ? 1 1 1 1 C15 ? bmse000910 2 12 1 ? ? 73.347 ? ? ? 1 1 1 1 C16 ? bmse000910 2 12 1 ? ? 73.347 ? ? ? 1 1 1 1 C17 ? bmse000910 2 12 1 ? ? 73.347 ? ? ? 1 1 1 1 C18 ? bmse000910 2 12 1 ? ? 73.347 ? ? ? 1 1 1 1 C19 ? bmse000910 2 12 1 ? ? 73.347 ? ? ? 1 1 1 1 C20 ? bmse000910 2 12 1 ? ? 73.347 ? ? ? 1 1 1 1 C21 ? bmse000910 2 13 1 ? ? 73.258 ? ? ? 1 1 1 1 C12 ? bmse000910 2 13 1 ? ? 73.258 ? ? ? 1 1 1 1 C13 ? bmse000910 2 13 1 ? ? 73.258 ? ? ? 1 1 1 1 C15 ? bmse000910 2 13 1 ? ? 73.258 ? ? ? 1 1 1 1 C16 ? bmse000910 2 13 1 ? ? 73.258 ? ? ? 1 1 1 1 C17 ? bmse000910 2 13 1 ? ? 73.258 ? ? ? 1 1 1 1 C18 ? bmse000910 2 13 1 ? ? 73.258 ? ? ? 1 1 1 1 C19 ? bmse000910 2 13 1 ? ? 73.258 ? ? ? 1 1 1 1 C20 ? bmse000910 2 13 1 ? ? 73.258 ? ? ? 1 1 1 1 C21 ? bmse000910 2 14 1 ? ? 72.911 ? ? ? 1 1 1 1 C12 ? bmse000910 2 14 1 ? ? 72.911 ? ? ? 1 1 1 1 C13 ? bmse000910 2 14 1 ? ? 72.911 ? ? ? 1 1 1 1 C15 ? bmse000910 2 14 1 ? ? 72.911 ? ? ? 1 1 1 1 C16 ? bmse000910 2 14 1 ? ? 72.911 ? ? ? 1 1 1 1 C17 ? bmse000910 2 14 1 ? ? 72.911 ? ? ? 1 1 1 1 C18 ? bmse000910 2 14 1 ? ? 72.911 ? ? ? 1 1 1 1 C19 ? bmse000910 2 14 1 ? ? 72.911 ? ? ? 1 1 1 1 C20 ? bmse000910 2 14 1 ? ? 72.911 ? ? ? 1 1 1 1 C21 ? bmse000910 2 15 1 ? ? 71.684 ? ? ? 1 1 1 1 C12 ? bmse000910 2 15 1 ? ? 71.684 ? ? ? 1 1 1 1 C13 ? bmse000910 2 15 1 ? ? 71.684 ? ? ? 1 1 1 1 C15 ? bmse000910 2 15 1 ? ? 71.684 ? ? ? 1 1 1 1 C16 ? bmse000910 2 15 1 ? ? 71.684 ? ? ? 1 1 1 1 C17 ? bmse000910 2 15 1 ? ? 71.684 ? ? ? 1 1 1 1 C18 ? bmse000910 2 15 1 ? ? 71.684 ? ? ? 1 1 1 1 C19 ? bmse000910 2 15 1 ? ? 71.684 ? ? ? 1 1 1 1 C20 ? bmse000910 2 15 1 ? ? 71.684 ? ? ? 1 1 1 1 C21 ? bmse000910 2 16 1 ? ? 69.428 ? ? ? 1 1 1 1 C12 ? bmse000910 2 16 1 ? ? 69.428 ? ? ? 1 1 1 1 C13 ? bmse000910 2 16 1 ? ? 69.428 ? ? ? 1 1 1 1 C15 ? bmse000910 2 16 1 ? ? 69.428 ? ? ? 1 1 1 1 C16 ? bmse000910 2 16 1 ? ? 69.428 ? ? ? 1 1 1 1 C17 ? bmse000910 2 16 1 ? ? 69.428 ? ? ? 1 1 1 1 C18 ? bmse000910 2 16 1 ? ? 69.428 ? ? ? 1 1 1 1 C19 ? bmse000910 2 16 1 ? ? 69.428 ? ? ? 1 1 1 1 C20 ? bmse000910 2 16 1 ? ? 69.428 ? ? ? 1 1 1 1 C21 ? bmse000910 2 17 1 ? ? 63.749 ? ? ? 1 1 1 1 C22 ? bmse000910 2 17 1 ? ? 63.749 ? ? ? 1 1 1 1 C23 ? bmse000910 2 18 1 ? ? 63.218 ? ? ? 1 1 1 1 C22 ? bmse000910 2 18 1 ? ? 63.218 ? ? ? 1 1 1 1 C23 ? bmse000910 2 19 1 ? ? 57.094 ? ? ? 1 1 1 1 C22 ? bmse000910 2 19 1 ? ? 57.094 ? ? ? 1 1 1 1 C23 ? bmse000910 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 ? ? bmse000910 2 2 ? ? bmse000910 2 3 ? ? bmse000910 2 4 ? ? bmse000910 2 5 ? ? bmse000910 2 6 ? ? bmse000910 2 7 ? ? bmse000910 2 8 ? ? bmse000910 2 9 ? ? bmse000910 2 10 ? ? bmse000910 2 11 ? ? bmse000910 2 12 ? ? bmse000910 2 13 ? ? bmse000910 2 14 ? ? bmse000910 2 15 ? ? bmse000910 2 16 ? ? bmse000910 2 17 ? ? bmse000910 2 18 ? ? bmse000910 2 19 ? ? bmse000910 2 20 ? ? bmse000910 2 21 ? ? bmse000910 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 4.07 ? Height bmse000910 2 2 7.77 ? Height bmse000910 2 3 7.70 ? Height bmse000910 2 4 4.06 ? Height bmse000910 2 5 7.98 ? Height bmse000910 2 6 3.57 ? Height bmse000910 2 7 10.95 ? Height bmse000910 2 8 3.33 ? Height bmse000910 2 9 9.52 ? Height bmse000910 2 10 3.56 ? Height bmse000910 2 11 8.29 ? Height bmse000910 2 12 3.98 ? Height bmse000910 2 13 10.32 ? Height bmse000910 2 14 7.37 ? Height bmse000910 2 15 7.69 ? Height bmse000910 2 16 8.36 ? Height bmse000910 2 17 7.09 ? Height bmse000910 2 18 6.88 ? Height bmse000910 2 19 6.89 ? Height bmse000910 2 20 7.19 ? Height bmse000910 2 21 6.58 ? Height bmse000910 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 1 102.9412 ? bmse000910 2 2 1 102.8987 ? bmse000910 2 3 1 96.5594 ? bmse000910 2 4 1 96.4220 ? bmse000910 2 5 1 79.5703 ? bmse000910 2 6 1 79.2566 ? bmse000910 2 7 1 79.1578 ? bmse000910 2 8 1 77.5204 ? bmse000910 2 9 1 75.5075 ? bmse000910 2 10 1 74.4342 ? bmse000910 2 11 1 73.6002 ? bmse000910 2 12 1 73.3472 ? bmse000910 2 13 1 73.2579 ? bmse000910 2 14 1 72.9109 ? bmse000910 2 15 1 71.6837 ? bmse000910 2 16 1 69.4283 ? bmse000910 2 17 1 63.7488 ? bmse000910 2 18 1 63.2175 ? bmse000910 2 19 1 57.0944 ? bmse000910 2 20 1 21.8290 ? bmse000910 2 21 1 17.6972 ? bmse000910 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 bmse000910 _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" ? 29761.9047619048 ? ? bmse000910 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 ? ? bmse000910 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000910 3 2 ? ? bmse000910 3 3 ? ? bmse000910 3 4 ? ? bmse000910 3 5 ? ? bmse000910 3 6 ? ? bmse000910 3 7 ? ? bmse000910 3 8 ? ? bmse000910 3 9 ? ? bmse000910 3 10 ? ? bmse000910 3 11 ? ? bmse000910 3 12 ? ? bmse000910 3 13 ? ? bmse000910 3 14 ? ? bmse000910 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 1 102.896 ? ? ? ? bmse000910 3 2 1 96.558 ? ? ? ? bmse000910 3 3 1 96.418 ? ? ? ? bmse000910 3 4 1 79.571 ? ? ? ? bmse000910 3 5 1 79.252 ? ? ? ? bmse000910 3 6 1 79.154 ? ? ? ? bmse000910 3 7 1 75.499 ? ? ? ? bmse000910 3 8 1 74.430 ? ? ? ? bmse000910 3 9 1 73.598 ? ? ? ? bmse000910 3 10 1 73.341 ? ? ? ? bmse000910 3 11 1 73.252 ? ? ? ? bmse000910 3 12 1 72.907 ? ? ? ? bmse000910 3 13 1 71.683 ? ? ? ? bmse000910 3 14 1 69.425 ? ? ? ? bmse000910 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 ? ? 102.896 ? ? ? 1 1 1 1 C14 ? bmse000910 3 2 1 ? ? 96.558 ? ? ? 1 1 1 1 C12 ? bmse000910 3 2 1 ? ? 96.558 ? ? ? 1 1 1 1 C13 ? bmse000910 3 2 1 ? ? 96.558 ? ? ? 1 1 1 1 C15 ? bmse000910 3 2 1 ? ? 96.558 ? ? ? 1 1 1 1 C16 ? bmse000910 3 2 1 ? ? 96.558 ? ? ? 1 1 1 1 C17 ? bmse000910 3 2 1 ? ? 96.558 ? ? ? 1 1 1 1 C18 ? bmse000910 3 2 1 ? ? 96.558 ? ? ? 1 1 1 1 C19 ? bmse000910 3 2 1 ? ? 96.558 ? ? ? 1 1 1 1 C20 ? bmse000910 3 2 1 ? ? 96.558 ? ? ? 1 1 1 1 C21 ? bmse000910 3 3 1 ? ? 96.418 ? ? ? 1 1 1 1 C12 ? bmse000910 3 3 1 ? ? 96.418 ? ? ? 1 1 1 1 C13 ? bmse000910 3 3 1 ? ? 96.418 ? ? ? 1 1 1 1 C15 ? bmse000910 3 3 1 ? ? 96.418 ? ? ? 1 1 1 1 C16 ? bmse000910 3 3 1 ? ? 96.418 ? ? ? 1 1 1 1 C17 ? bmse000910 3 3 1 ? ? 96.418 ? ? ? 1 1 1 1 C18 ? bmse000910 3 3 1 ? ? 96.418 ? ? ? 1 1 1 1 C19 ? bmse000910 3 3 1 ? ? 96.418 ? ? ? 1 1 1 1 C20 ? bmse000910 3 3 1 ? ? 96.418 ? ? ? 1 1 1 1 C21 ? bmse000910 3 4 1 ? ? 79.571 ? ? ? 1 1 1 1 C12 ? bmse000910 3 4 1 ? ? 79.571 ? ? ? 1 1 1 1 C13 ? bmse000910 3 4 1 ? ? 79.571 ? ? ? 1 1 1 1 C15 ? bmse000910 3 4 1 ? ? 79.571 ? ? ? 1 1 1 1 C16 ? bmse000910 3 4 1 ? ? 79.571 ? ? ? 1 1 1 1 C17 ? bmse000910 3 4 1 ? ? 79.571 ? ? ? 1 1 1 1 C18 ? bmse000910 3 4 1 ? ? 79.571 ? ? ? 1 1 1 1 C19 ? bmse000910 3 4 1 ? ? 79.571 ? ? ? 1 1 1 1 C20 ? bmse000910 3 4 1 ? ? 79.571 ? ? ? 1 1 1 1 C21 ? bmse000910 3 5 1 ? ? 79.252 ? ? ? 1 1 1 1 C12 ? bmse000910 3 5 1 ? ? 79.252 ? ? ? 1 1 1 1 C13 ? bmse000910 3 5 1 ? ? 79.252 ? ? ? 1 1 1 1 C15 ? bmse000910 3 5 1 ? ? 79.252 ? ? ? 1 1 1 1 C16 ? bmse000910 3 5 1 ? ? 79.252 ? ? ? 1 1 1 1 C17 ? bmse000910 3 5 1 ? ? 79.252 ? ? ? 1 1 1 1 C18 ? bmse000910 3 5 1 ? ? 79.252 ? ? ? 1 1 1 1 C19 ? bmse000910 3 5 1 ? ? 79.252 ? ? ? 1 1 1 1 C20 ? bmse000910 3 5 1 ? ? 79.252 ? ? ? 1 1 1 1 C21 ? bmse000910 3 6 1 ? ? 79.154 ? ? ? 1 1 1 1 C12 ? bmse000910 3 6 1 ? ? 79.154 ? ? ? 1 1 1 1 C13 ? bmse000910 3 6 1 ? ? 79.154 ? ? ? 1 1 1 1 C15 ? bmse000910 3 6 1 ? ? 79.154 ? ? ? 1 1 1 1 C16 ? bmse000910 3 6 1 ? ? 79.154 ? ? ? 1 1 1 1 C17 ? bmse000910 3 6 1 ? ? 79.154 ? ? ? 1 1 1 1 C18 ? bmse000910 3 6 1 ? ? 79.154 ? ? ? 1 1 1 1 C19 ? bmse000910 3 6 1 ? ? 79.154 ? ? ? 1 1 1 1 C20 ? bmse000910 3 6 1 ? ? 79.154 ? ? ? 1 1 1 1 C21 ? bmse000910 3 7 1 ? ? 75.499 ? ? ? 1 1 1 1 C12 ? bmse000910 3 7 1 ? ? 75.499 ? ? ? 1 1 1 1 C13 ? bmse000910 3 7 1 ? ? 75.499 ? ? ? 1 1 1 1 C15 ? bmse000910 3 7 1 ? ? 75.499 ? ? ? 1 1 1 1 C16 ? bmse000910 3 7 1 ? ? 75.499 ? ? ? 1 1 1 1 C17 ? bmse000910 3 7 1 ? ? 75.499 ? ? ? 1 1 1 1 C18 ? bmse000910 3 7 1 ? ? 75.499 ? ? ? 1 1 1 1 C19 ? bmse000910 3 7 1 ? ? 75.499 ? ? ? 1 1 1 1 C20 ? bmse000910 3 7 1 ? ? 75.499 ? ? ? 1 1 1 1 C21 ? bmse000910 3 8 1 ? ? 74.430 ? ? ? 1 1 1 1 C12 ? bmse000910 3 8 1 ? ? 74.430 ? ? ? 1 1 1 1 C13 ? bmse000910 3 8 1 ? ? 74.430 ? ? ? 1 1 1 1 C15 ? bmse000910 3 8 1 ? ? 74.430 ? ? ? 1 1 1 1 C16 ? bmse000910 3 8 1 ? ? 74.430 ? ? ? 1 1 1 1 C17 ? bmse000910 3 8 1 ? ? 74.430 ? ? ? 1 1 1 1 C18 ? bmse000910 3 8 1 ? ? 74.430 ? ? ? 1 1 1 1 C19 ? bmse000910 3 8 1 ? ? 74.430 ? ? ? 1 1 1 1 C20 ? bmse000910 3 8 1 ? ? 74.430 ? ? ? 1 1 1 1 C21 ? bmse000910 3 9 1 ? ? 73.598 ? ? ? 1 1 1 1 C12 ? bmse000910 3 9 1 ? ? 73.598 ? ? ? 1 1 1 1 C13 ? bmse000910 3 9 1 ? ? 73.598 ? ? ? 1 1 1 1 C15 ? bmse000910 3 9 1 ? ? 73.598 ? ? ? 1 1 1 1 C16 ? bmse000910 3 9 1 ? ? 73.598 ? ? ? 1 1 1 1 C17 ? bmse000910 3 9 1 ? ? 73.598 ? ? ? 1 1 1 1 C18 ? bmse000910 3 9 1 ? ? 73.598 ? ? ? 1 1 1 1 C19 ? bmse000910 3 9 1 ? ? 73.598 ? ? ? 1 1 1 1 C20 ? bmse000910 3 9 1 ? ? 73.598 ? ? ? 1 1 1 1 C21 ? bmse000910 3 10 1 ? ? 73.341 ? ? ? 1 1 1 1 C12 ? bmse000910 3 10 1 ? ? 73.341 ? ? ? 1 1 1 1 C13 ? bmse000910 3 10 1 ? ? 73.341 ? ? ? 1 1 1 1 C15 ? bmse000910 3 10 1 ? ? 73.341 ? ? ? 1 1 1 1 C16 ? bmse000910 3 10 1 ? ? 73.341 ? ? ? 1 1 1 1 C17 ? bmse000910 3 10 1 ? ? 73.341 ? ? ? 1 1 1 1 C18 ? bmse000910 3 10 1 ? ? 73.341 ? ? ? 1 1 1 1 C19 ? bmse000910 3 10 1 ? ? 73.341 ? ? ? 1 1 1 1 C20 ? bmse000910 3 10 1 ? ? 73.341 ? ? ? 1 1 1 1 C21 ? bmse000910 3 11 1 ? ? 73.252 ? ? ? 1 1 1 1 C12 ? bmse000910 3 11 1 ? ? 73.252 ? ? ? 1 1 1 1 C13 ? bmse000910 3 11 1 ? ? 73.252 ? ? ? 1 1 1 1 C15 ? bmse000910 3 11 1 ? ? 73.252 ? ? ? 1 1 1 1 C16 ? bmse000910 3 11 1 ? ? 73.252 ? ? ? 1 1 1 1 C17 ? bmse000910 3 11 1 ? ? 73.252 ? ? ? 1 1 1 1 C18 ? bmse000910 3 11 1 ? ? 73.252 ? ? ? 1 1 1 1 C19 ? bmse000910 3 11 1 ? ? 73.252 ? ? ? 1 1 1 1 C20 ? bmse000910 3 11 1 ? ? 73.252 ? ? ? 1 1 1 1 C21 ? bmse000910 3 12 1 ? ? 72.907 ? ? ? 1 1 1 1 C12 ? bmse000910 3 12 1 ? ? 72.907 ? ? ? 1 1 1 1 C13 ? bmse000910 3 12 1 ? ? 72.907 ? ? ? 1 1 1 1 C15 ? bmse000910 3 12 1 ? ? 72.907 ? ? ? 1 1 1 1 C16 ? bmse000910 3 12 1 ? ? 72.907 ? ? ? 1 1 1 1 C17 ? bmse000910 3 12 1 ? ? 72.907 ? ? ? 1 1 1 1 C18 ? bmse000910 3 12 1 ? ? 72.907 ? ? ? 1 1 1 1 C19 ? bmse000910 3 12 1 ? ? 72.907 ? ? ? 1 1 1 1 C20 ? bmse000910 3 12 1 ? ? 72.907 ? ? ? 1 1 1 1 C21 ? bmse000910 3 13 1 ? ? 71.683 ? ? ? 1 1 1 1 C12 ? bmse000910 3 13 1 ? ? 71.683 ? ? ? 1 1 1 1 C13 ? bmse000910 3 13 1 ? ? 71.683 ? ? ? 1 1 1 1 C15 ? bmse000910 3 13 1 ? ? 71.683 ? ? ? 1 1 1 1 C16 ? bmse000910 3 13 1 ? ? 71.683 ? ? ? 1 1 1 1 C17 ? bmse000910 3 13 1 ? ? 71.683 ? ? ? 1 1 1 1 C18 ? bmse000910 3 13 1 ? ? 71.683 ? ? ? 1 1 1 1 C19 ? bmse000910 3 13 1 ? ? 71.683 ? ? ? 1 1 1 1 C20 ? bmse000910 3 13 1 ? ? 71.683 ? ? ? 1 1 1 1 C21 ? bmse000910 3 14 1 ? ? 69.425 ? ? ? 1 1 1 1 C12 ? bmse000910 3 14 1 ? ? 69.425 ? ? ? 1 1 1 1 C13 ? bmse000910 3 14 1 ? ? 69.425 ? ? ? 1 1 1 1 C15 ? bmse000910 3 14 1 ? ? 69.425 ? ? ? 1 1 1 1 C16 ? bmse000910 3 14 1 ? ? 69.425 ? ? ? 1 1 1 1 C17 ? bmse000910 3 14 1 ? ? 69.425 ? ? ? 1 1 1 1 C18 ? bmse000910 3 14 1 ? ? 69.425 ? ? ? 1 1 1 1 C19 ? bmse000910 3 14 1 ? ? 69.425 ? ? ? 1 1 1 1 C20 ? bmse000910 3 14 1 ? ? 69.425 ? ? ? 1 1 1 1 C21 ? bmse000910 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 bmse000910 _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" ? 29761.9047619048 ? ? bmse000910 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 ? ? bmse000910 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000910 4 2 ? ? bmse000910 4 3 ? ? bmse000910 4 4 ? ? bmse000910 4 5 ? ? bmse000910 4 6 ? ? bmse000910 4 7 ? ? bmse000910 4 8 ? ? bmse000910 4 9 ? ? bmse000910 4 10 ? ? bmse000910 4 11 ? ? bmse000910 4 12 ? ? bmse000910 4 13 ? ? bmse000910 4 14 ? ? bmse000910 4 15 ? ? bmse000910 4 16 ? ? bmse000910 4 17 ? ? bmse000910 4 18 ? ? bmse000910 4 19 ? ? bmse000910 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 1 102.942 ? positive ? ? bmse000910 4 2 1 102.900 ? positive ? ? bmse000910 4 3 1 96.561 ? positive ? ? bmse000910 4 4 1 96.423 ? positive ? ? bmse000910 4 5 1 79.571 ? positive ? ? bmse000910 4 6 1 79.255 ? positive ? ? bmse000910 4 7 1 79.158 ? positive ? ? bmse000910 4 8 1 77.521 ? positive ? ? bmse000910 4 9 1 75.508 ? positive ? ? bmse000910 4 10 1 74.435 ? positive ? ? bmse000910 4 11 1 73.600 ? positive ? ? bmse000910 4 12 1 73.346 ? positive ? ? bmse000910 4 13 1 73.257 ? positive ? ? bmse000910 4 14 1 72.910 ? positive ? ? bmse000910 4 15 1 71.682 ? positive ? ? bmse000910 4 16 1 69.427 ? positive ? ? bmse000910 4 17 1 63.747 ? negative ? ? bmse000910 4 18 1 63.218 ? negative ? ? bmse000910 4 19 1 57.094 ? negative ? ? bmse000910 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 ? ? 102.942 ? ? ? 1 1 1 1 C14 ? bmse000910 4 2 1 ? ? 102.900 ? ? ? 1 1 1 1 C14 ? bmse000910 4 3 1 ? ? 96.561 ? ? ? 1 1 1 1 C12 ? bmse000910 4 3 1 ? ? 96.561 ? ? ? 1 1 1 1 C13 ? bmse000910 4 3 1 ? ? 96.561 ? ? ? 1 1 1 1 C15 ? bmse000910 4 3 1 ? ? 96.561 ? ? ? 1 1 1 1 C16 ? bmse000910 4 3 1 ? ? 96.561 ? ? ? 1 1 1 1 C17 ? bmse000910 4 3 1 ? ? 96.561 ? ? ? 1 1 1 1 C18 ? bmse000910 4 3 1 ? ? 96.561 ? ? ? 1 1 1 1 C19 ? bmse000910 4 3 1 ? ? 96.561 ? ? ? 1 1 1 1 C20 ? bmse000910 4 3 1 ? ? 96.561 ? ? ? 1 1 1 1 C21 ? bmse000910 4 4 1 ? ? 96.423 ? ? ? 1 1 1 1 C12 ? bmse000910 4 4 1 ? ? 96.423 ? ? ? 1 1 1 1 C13 ? bmse000910 4 4 1 ? ? 96.423 ? ? ? 1 1 1 1 C15 ? bmse000910 4 4 1 ? ? 96.423 ? ? ? 1 1 1 1 C16 ? bmse000910 4 4 1 ? ? 96.423 ? ? ? 1 1 1 1 C17 ? bmse000910 4 4 1 ? ? 96.423 ? ? ? 1 1 1 1 C18 ? bmse000910 4 4 1 ? ? 96.423 ? ? ? 1 1 1 1 C19 ? bmse000910 4 4 1 ? ? 96.423 ? ? ? 1 1 1 1 C20 ? bmse000910 4 4 1 ? ? 96.423 ? ? ? 1 1 1 1 C21 ? bmse000910 4 5 1 ? ? 79.571 ? ? ? 1 1 1 1 C12 ? bmse000910 4 5 1 ? ? 79.571 ? ? ? 1 1 1 1 C13 ? bmse000910 4 5 1 ? ? 79.571 ? ? ? 1 1 1 1 C15 ? bmse000910 4 5 1 ? ? 79.571 ? ? ? 1 1 1 1 C16 ? bmse000910 4 5 1 ? ? 79.571 ? ? ? 1 1 1 1 C17 ? bmse000910 4 5 1 ? ? 79.571 ? ? ? 1 1 1 1 C18 ? bmse000910 4 5 1 ? ? 79.571 ? ? ? 1 1 1 1 C19 ? bmse000910 4 5 1 ? ? 79.571 ? ? ? 1 1 1 1 C20 ? bmse000910 4 5 1 ? ? 79.571 ? ? ? 1 1 1 1 C21 ? bmse000910 4 6 1 ? ? 79.255 ? ? ? 1 1 1 1 C12 ? bmse000910 4 6 1 ? ? 79.255 ? ? ? 1 1 1 1 C13 ? bmse000910 4 6 1 ? ? 79.255 ? ? ? 1 1 1 1 C15 ? bmse000910 4 6 1 ? ? 79.255 ? ? ? 1 1 1 1 C16 ? bmse000910 4 6 1 ? ? 79.255 ? ? ? 1 1 1 1 C17 ? bmse000910 4 6 1 ? ? 79.255 ? ? ? 1 1 1 1 C18 ? bmse000910 4 6 1 ? ? 79.255 ? ? ? 1 1 1 1 C19 ? bmse000910 4 6 1 ? ? 79.255 ? ? ? 1 1 1 1 C20 ? bmse000910 4 6 1 ? ? 79.255 ? ? ? 1 1 1 1 C21 ? bmse000910 4 7 1 ? ? 79.158 ? ? ? 1 1 1 1 C12 ? bmse000910 4 7 1 ? ? 79.158 ? ? ? 1 1 1 1 C13 ? bmse000910 4 7 1 ? ? 79.158 ? ? ? 1 1 1 1 C15 ? bmse000910 4 7 1 ? ? 79.158 ? ? ? 1 1 1 1 C16 ? bmse000910 4 7 1 ? ? 79.158 ? ? ? 1 1 1 1 C17 ? bmse000910 4 7 1 ? ? 79.158 ? ? ? 1 1 1 1 C18 ? bmse000910 4 7 1 ? ? 79.158 ? ? ? 1 1 1 1 C19 ? bmse000910 4 7 1 ? ? 79.158 ? ? ? 1 1 1 1 C20 ? bmse000910 4 7 1 ? ? 79.158 ? ? ? 1 1 1 1 C21 ? bmse000910 4 8 1 ? ? 77.521 ? ? ? 1 1 1 1 C12 ? bmse000910 4 8 1 ? ? 77.521 ? ? ? 1 1 1 1 C13 ? bmse000910 4 8 1 ? ? 77.521 ? ? ? 1 1 1 1 C15 ? bmse000910 4 8 1 ? ? 77.521 ? ? ? 1 1 1 1 C16 ? bmse000910 4 8 1 ? ? 77.521 ? ? ? 1 1 1 1 C17 ? bmse000910 4 8 1 ? ? 77.521 ? ? ? 1 1 1 1 C18 ? bmse000910 4 8 1 ? ? 77.521 ? ? ? 1 1 1 1 C19 ? bmse000910 4 8 1 ? ? 77.521 ? ? ? 1 1 1 1 C20 ? bmse000910 4 8 1 ? ? 77.521 ? ? ? 1 1 1 1 C21 ? bmse000910 4 9 1 ? ? 75.508 ? ? ? 1 1 1 1 C12 ? bmse000910 4 9 1 ? ? 75.508 ? ? ? 1 1 1 1 C13 ? bmse000910 4 9 1 ? ? 75.508 ? ? ? 1 1 1 1 C15 ? bmse000910 4 9 1 ? ? 75.508 ? ? ? 1 1 1 1 C16 ? bmse000910 4 9 1 ? ? 75.508 ? ? ? 1 1 1 1 C17 ? bmse000910 4 9 1 ? ? 75.508 ? ? ? 1 1 1 1 C18 ? bmse000910 4 9 1 ? ? 75.508 ? ? ? 1 1 1 1 C19 ? bmse000910 4 9 1 ? ? 75.508 ? ? ? 1 1 1 1 C20 ? bmse000910 4 9 1 ? ? 75.508 ? ? ? 1 1 1 1 C21 ? bmse000910 4 10 1 ? ? 74.435 ? ? ? 1 1 1 1 C12 ? bmse000910 4 10 1 ? ? 74.435 ? ? ? 1 1 1 1 C13 ? bmse000910 4 10 1 ? ? 74.435 ? ? ? 1 1 1 1 C15 ? bmse000910 4 10 1 ? ? 74.435 ? ? ? 1 1 1 1 C16 ? bmse000910 4 10 1 ? ? 74.435 ? ? ? 1 1 1 1 C17 ? bmse000910 4 10 1 ? ? 74.435 ? ? ? 1 1 1 1 C18 ? bmse000910 4 10 1 ? ? 74.435 ? ? ? 1 1 1 1 C19 ? bmse000910 4 10 1 ? ? 74.435 ? ? ? 1 1 1 1 C20 ? bmse000910 4 10 1 ? ? 74.435 ? ? ? 1 1 1 1 C21 ? bmse000910 4 11 1 ? ? 73.600 ? ? ? 1 1 1 1 C12 ? bmse000910 4 11 1 ? ? 73.600 ? ? ? 1 1 1 1 C13 ? bmse000910 4 11 1 ? ? 73.600 ? ? ? 1 1 1 1 C15 ? bmse000910 4 11 1 ? ? 73.600 ? ? ? 1 1 1 1 C16 ? bmse000910 4 11 1 ? ? 73.600 ? ? ? 1 1 1 1 C17 ? bmse000910 4 11 1 ? ? 73.600 ? ? ? 1 1 1 1 C18 ? bmse000910 4 11 1 ? ? 73.600 ? ? ? 1 1 1 1 C19 ? bmse000910 4 11 1 ? ? 73.600 ? ? ? 1 1 1 1 C20 ? bmse000910 4 11 1 ? ? 73.600 ? ? ? 1 1 1 1 C21 ? bmse000910 4 12 1 ? ? 73.346 ? ? ? 1 1 1 1 C12 ? bmse000910 4 12 1 ? ? 73.346 ? ? ? 1 1 1 1 C13 ? bmse000910 4 12 1 ? ? 73.346 ? ? ? 1 1 1 1 C15 ? bmse000910 4 12 1 ? ? 73.346 ? ? ? 1 1 1 1 C16 ? bmse000910 4 12 1 ? ? 73.346 ? ? ? 1 1 1 1 C17 ? bmse000910 4 12 1 ? ? 73.346 ? ? ? 1 1 1 1 C18 ? bmse000910 4 12 1 ? ? 73.346 ? ? ? 1 1 1 1 C19 ? bmse000910 4 12 1 ? ? 73.346 ? ? ? 1 1 1 1 C20 ? bmse000910 4 12 1 ? ? 73.346 ? ? ? 1 1 1 1 C21 ? bmse000910 4 13 1 ? ? 73.257 ? ? ? 1 1 1 1 C12 ? bmse000910 4 13 1 ? ? 73.257 ? ? ? 1 1 1 1 C13 ? bmse000910 4 13 1 ? ? 73.257 ? ? ? 1 1 1 1 C15 ? bmse000910 4 13 1 ? ? 73.257 ? ? ? 1 1 1 1 C16 ? bmse000910 4 13 1 ? ? 73.257 ? ? ? 1 1 1 1 C17 ? bmse000910 4 13 1 ? ? 73.257 ? ? ? 1 1 1 1 C18 ? bmse000910 4 13 1 ? ? 73.257 ? ? ? 1 1 1 1 C19 ? bmse000910 4 13 1 ? ? 73.257 ? ? ? 1 1 1 1 C20 ? bmse000910 4 13 1 ? ? 73.257 ? ? ? 1 1 1 1 C21 ? bmse000910 4 14 1 ? ? 72.910 ? ? ? 1 1 1 1 C12 ? bmse000910 4 14 1 ? ? 72.910 ? ? ? 1 1 1 1 C13 ? bmse000910 4 14 1 ? ? 72.910 ? ? ? 1 1 1 1 C15 ? bmse000910 4 14 1 ? ? 72.910 ? ? ? 1 1 1 1 C16 ? bmse000910 4 14 1 ? ? 72.910 ? ? ? 1 1 1 1 C17 ? bmse000910 4 14 1 ? ? 72.910 ? ? ? 1 1 1 1 C18 ? bmse000910 4 14 1 ? ? 72.910 ? ? ? 1 1 1 1 C19 ? bmse000910 4 14 1 ? ? 72.910 ? ? ? 1 1 1 1 C20 ? bmse000910 4 14 1 ? ? 72.910 ? ? ? 1 1 1 1 C21 ? bmse000910 4 15 1 ? ? 71.682 ? ? ? 1 1 1 1 C12 ? bmse000910 4 15 1 ? ? 71.682 ? ? ? 1 1 1 1 C13 ? bmse000910 4 15 1 ? ? 71.682 ? ? ? 1 1 1 1 C15 ? bmse000910 4 15 1 ? ? 71.682 ? ? ? 1 1 1 1 C16 ? bmse000910 4 15 1 ? ? 71.682 ? ? ? 1 1 1 1 C17 ? bmse000910 4 15 1 ? ? 71.682 ? ? ? 1 1 1 1 C18 ? bmse000910 4 15 1 ? ? 71.682 ? ? ? 1 1 1 1 C19 ? bmse000910 4 15 1 ? ? 71.682 ? ? ? 1 1 1 1 C20 ? bmse000910 4 15 1 ? ? 71.682 ? ? ? 1 1 1 1 C21 ? bmse000910 4 16 1 ? ? 69.427 ? ? ? 1 1 1 1 C12 ? bmse000910 4 16 1 ? ? 69.427 ? ? ? 1 1 1 1 C13 ? bmse000910 4 16 1 ? ? 69.427 ? ? ? 1 1 1 1 C15 ? bmse000910 4 16 1 ? ? 69.427 ? ? ? 1 1 1 1 C16 ? bmse000910 4 16 1 ? ? 69.427 ? ? ? 1 1 1 1 C17 ? bmse000910 4 16 1 ? ? 69.427 ? ? ? 1 1 1 1 C18 ? bmse000910 4 16 1 ? ? 69.427 ? ? ? 1 1 1 1 C19 ? bmse000910 4 16 1 ? ? 69.427 ? ? ? 1 1 1 1 C20 ? bmse000910 4 16 1 ? ? 69.427 ? ? ? 1 1 1 1 C21 ? bmse000910 4 17 1 ? ? 63.747 ? ? ? 1 1 1 1 C22 ? bmse000910 4 17 1 ? ? 63.747 ? ? ? 1 1 1 1 C23 ? bmse000910 4 18 1 ? ? 63.218 ? ? ? 1 1 1 1 C22 ? bmse000910 4 18 1 ? ? 63.218 ? ? ? 1 1 1 1 C23 ? bmse000910 4 19 1 ? ? 57.094 ? ? ? 1 1 1 1 C22 ? bmse000910 4 19 1 ? ? 57.094 ? ? ? 1 1 1 1 C23 ? bmse000910 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000910 _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" ? 6666.66666666667 ? ? bmse000910 5 2 C 13 "Full C" ? 20819.9001010167 ? ? bmse000910 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 ? ? bmse000910 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000910 5 2 ? ? bmse000910 5 3 ? ? bmse000910 5 4 ? ? bmse000910 5 5 ? ? bmse000910 5 6 ? ? bmse000910 5 7 ? ? bmse000910 5 8 ? ? bmse000910 5 9 ? ? bmse000910 5 10 ? ? bmse000910 5 11 ? ? bmse000910 5 12 ? ? bmse000910 5 13 ? ? bmse000910 5 14 ? ? bmse000910 5 15 ? ? bmse000910 5 16 ? ? bmse000910 5 17 ? ? bmse000910 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 4.733 ? ? ? 1JCH bmse000910 5 1 2 102.871 ? ? ? 1JCH bmse000910 5 2 1 5.171 ? ? ? 1JCH bmse000910 5 2 2 96.607 ? ? ? 1JCH bmse000910 5 3 1 4.908 ? ? ? 1JCH bmse000910 5 3 2 96.433 ? ? ? 1JCH bmse000910 5 4 1 3.890 ? ? ? 1JCH bmse000910 5 4 2 79.566 ? ? ? 1JCH bmse000910 5 5 1 3.813 ? ? ? 1JCH bmse000910 5 5 2 79.246 ? ? ? 1JCH bmse000910 5 6 1 3.437 ? ? ? 1JCH bmse000910 5 6 2 79.158 ? ? ? 1JCH bmse000910 5 7 1 3.493 ? ? ? 1JCH bmse000910 5 7 2 77.529 ? ? ? 1JCH bmse000910 5 8 1 3.652 ? ? ? 1JCH bmse000910 5 8 2 75.521 ? ? ? 1JCH bmse000910 5 9 1 3.802 ? ? ? 1JCH bmse000910 5 9 2 74.386 ? ? ? 1JCH bmse000910 5 10 1 3.895 ? ? ? 1JCH bmse000910 5 10 2 73.571 ? ? ? 1JCH bmse000910 5 11 1 4.062 ? ? ? 1JCH bmse000910 5 11 2 73.251 ? ? ? 1JCH bmse000910 5 12 1 3.989 ? ? ? 1JCH bmse000910 5 12 2 72.989 ? ? ? 1JCH bmse000910 5 13 1 3.968 ? ? ? 1JCH bmse000910 5 13 2 71.708 ? ? ? 1JCH bmse000910 5 14 1 3.562 ? ? ? 1JCH bmse000910 5 14 2 69.409 ? ? ? 1JCH bmse000910 5 15 1 3.945 ? ? ? 1JCH bmse000910 5 15 2 63.752 ? ? ? 1JCH bmse000910 5 16 1 3.735 ? ? ? 1JCH bmse000910 5 16 2 63.679 ? ? ? 1JCH bmse000910 5 17 1 3.835 ? ? ? 1JCH bmse000910 5 17 2 63.201 ? ? ? 1JCH bmse000910 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 ? ? 4.733 ? ? ? 1 1 1 1 H26 ? bmse000910 5 1 2 ? ? 102.871 ? ? ? 1 1 1 1 C14 ? bmse000910 5 2 1 ? ? 5.171 ? ? ? 1 1 1 1 H24 ? bmse000910 5 2 1 ? ? 5.171 ? ? ? 1 1 1 1 H25 ? bmse000910 5 2 1 ? ? 5.171 ? ? ? 1 1 1 1 H27 ? bmse000910 5 2 1 ? ? 5.171 ? ? ? 1 1 1 1 H28 ? bmse000910 5 2 1 ? ? 5.171 ? ? ? 1 1 1 1 H29 ? bmse000910 5 2 1 ? ? 5.171 ? ? ? 1 1 1 1 H30 ? bmse000910 5 2 1 ? ? 5.171 ? ? ? 1 1 1 1 H31 ? bmse000910 5 2 1 ? ? 5.171 ? ? ? 1 1 1 1 H32 ? bmse000910 5 2 2 ? ? 96.607 ? ? ? 1 1 1 1 C12 ? bmse000910 5 2 2 ? ? 96.607 ? ? ? 1 1 1 1 C13 ? bmse000910 5 2 2 ? ? 96.607 ? ? ? 1 1 1 1 C15 ? bmse000910 5 2 2 ? ? 96.607 ? ? ? 1 1 1 1 C16 ? bmse000910 5 2 2 ? ? 96.607 ? ? ? 1 1 1 1 C17 ? bmse000910 5 2 2 ? ? 96.607 ? ? ? 1 1 1 1 C18 ? bmse000910 5 2 2 ? ? 96.607 ? ? ? 1 1 1 1 C19 ? bmse000910 5 2 2 ? ? 96.607 ? ? ? 1 1 1 1 C20 ? bmse000910 5 2 2 ? ? 96.607 ? ? ? 1 1 1 1 C21 ? bmse000910 5 3 1 ? ? 4.908 ? ? ? 1 1 1 1 H24 ? bmse000910 5 3 1 ? ? 4.908 ? ? ? 1 1 1 1 H25 ? bmse000910 5 3 1 ? ? 4.908 ? ? ? 1 1 1 1 H27 ? bmse000910 5 3 1 ? ? 4.908 ? ? ? 1 1 1 1 H28 ? bmse000910 5 3 1 ? ? 4.908 ? ? ? 1 1 1 1 H29 ? bmse000910 5 3 1 ? ? 4.908 ? ? ? 1 1 1 1 H30 ? bmse000910 5 3 1 ? ? 4.908 ? ? ? 1 1 1 1 H31 ? bmse000910 5 3 1 ? ? 4.908 ? ? ? 1 1 1 1 H32 ? bmse000910 5 3 2 ? ? 96.433 ? ? ? 1 1 1 1 C12 ? bmse000910 5 3 2 ? ? 96.433 ? ? ? 1 1 1 1 C13 ? bmse000910 5 3 2 ? ? 96.433 ? ? ? 1 1 1 1 C15 ? bmse000910 5 3 2 ? ? 96.433 ? ? ? 1 1 1 1 C16 ? bmse000910 5 3 2 ? ? 96.433 ? ? ? 1 1 1 1 C17 ? bmse000910 5 3 2 ? ? 96.433 ? ? ? 1 1 1 1 C18 ? bmse000910 5 3 2 ? ? 96.433 ? ? ? 1 1 1 1 C19 ? bmse000910 5 3 2 ? ? 96.433 ? ? ? 1 1 1 1 C20 ? bmse000910 5 3 2 ? ? 96.433 ? ? ? 1 1 1 1 C21 ? bmse000910 5 4 1 ? ? 3.890 ? ? ? 1 1 1 1 H24 ? bmse000910 5 4 1 ? ? 3.890 ? ? ? 1 1 1 1 H25 ? bmse000910 5 4 1 ? ? 3.890 ? ? ? 1 1 1 1 H27 ? bmse000910 5 4 1 ? ? 3.890 ? ? ? 1 1 1 1 H28 ? bmse000910 5 4 1 ? ? 3.890 ? ? ? 1 1 1 1 H29 ? bmse000910 5 4 1 ? ? 3.890 ? ? ? 1 1 1 1 H30 ? bmse000910 5 4 1 ? ? 3.890 ? ? ? 1 1 1 1 H31 ? bmse000910 5 4 1 ? ? 3.890 ? ? ? 1 1 1 1 H32 ? bmse000910 5 4 2 ? ? 79.566 ? ? ? 1 1 1 1 C12 ? bmse000910 5 4 2 ? ? 79.566 ? ? ? 1 1 1 1 C13 ? bmse000910 5 4 2 ? ? 79.566 ? ? ? 1 1 1 1 C15 ? bmse000910 5 4 2 ? ? 79.566 ? ? ? 1 1 1 1 C16 ? bmse000910 5 4 2 ? ? 79.566 ? ? ? 1 1 1 1 C17 ? bmse000910 5 4 2 ? ? 79.566 ? ? ? 1 1 1 1 C18 ? bmse000910 5 4 2 ? ? 79.566 ? ? ? 1 1 1 1 C19 ? bmse000910 5 4 2 ? ? 79.566 ? ? ? 1 1 1 1 C20 ? bmse000910 5 4 2 ? ? 79.566 ? ? ? 1 1 1 1 C21 ? bmse000910 5 5 1 ? ? 3.813 ? ? ? 1 1 1 1 H24 ? bmse000910 5 5 1 ? ? 3.813 ? ? ? 1 1 1 1 H25 ? bmse000910 5 5 1 ? ? 3.813 ? ? ? 1 1 1 1 H27 ? bmse000910 5 5 1 ? ? 3.813 ? ? ? 1 1 1 1 H28 ? bmse000910 5 5 1 ? ? 3.813 ? ? ? 1 1 1 1 H29 ? bmse000910 5 5 1 ? ? 3.813 ? ? ? 1 1 1 1 H30 ? bmse000910 5 5 1 ? ? 3.813 ? ? ? 1 1 1 1 H31 ? bmse000910 5 5 1 ? ? 3.813 ? ? ? 1 1 1 1 H32 ? bmse000910 5 5 2 ? ? 79.246 ? ? ? 1 1 1 1 C12 ? bmse000910 5 5 2 ? ? 79.246 ? ? ? 1 1 1 1 C13 ? bmse000910 5 5 2 ? ? 79.246 ? ? ? 1 1 1 1 C15 ? bmse000910 5 5 2 ? ? 79.246 ? ? ? 1 1 1 1 C16 ? bmse000910 5 5 2 ? ? 79.246 ? ? ? 1 1 1 1 C17 ? bmse000910 5 5 2 ? ? 79.246 ? ? ? 1 1 1 1 C18 ? bmse000910 5 5 2 ? ? 79.246 ? ? ? 1 1 1 1 C19 ? bmse000910 5 5 2 ? ? 79.246 ? ? ? 1 1 1 1 C20 ? bmse000910 5 5 2 ? ? 79.246 ? ? ? 1 1 1 1 C21 ? bmse000910 5 6 1 ? ? 3.437 ? ? ? 1 1 1 1 H24 ? bmse000910 5 6 1 ? ? 3.437 ? ? ? 1 1 1 1 H25 ? bmse000910 5 6 1 ? ? 3.437 ? ? ? 1 1 1 1 H27 ? bmse000910 5 6 1 ? ? 3.437 ? ? ? 1 1 1 1 H28 ? bmse000910 5 6 1 ? ? 3.437 ? ? ? 1 1 1 1 H29 ? bmse000910 5 6 1 ? ? 3.437 ? ? ? 1 1 1 1 H30 ? bmse000910 5 6 1 ? ? 3.437 ? ? ? 1 1 1 1 H31 ? bmse000910 5 6 1 ? ? 3.437 ? ? ? 1 1 1 1 H32 ? bmse000910 5 6 2 ? ? 79.158 ? ? ? 1 1 1 1 C12 ? bmse000910 5 6 2 ? ? 79.158 ? ? ? 1 1 1 1 C13 ? bmse000910 5 6 2 ? ? 79.158 ? ? ? 1 1 1 1 C15 ? bmse000910 5 6 2 ? ? 79.158 ? ? ? 1 1 1 1 C16 ? bmse000910 5 6 2 ? ? 79.158 ? ? ? 1 1 1 1 C17 ? bmse000910 5 6 2 ? ? 79.158 ? ? ? 1 1 1 1 C18 ? bmse000910 5 6 2 ? ? 79.158 ? ? ? 1 1 1 1 C19 ? bmse000910 5 6 2 ? ? 79.158 ? ? ? 1 1 1 1 C20 ? bmse000910 5 6 2 ? ? 79.158 ? ? ? 1 1 1 1 C21 ? bmse000910 5 7 1 ? ? 3.493 ? ? ? 1 1 1 1 H24 ? bmse000910 5 7 1 ? ? 3.493 ? ? ? 1 1 1 1 H25 ? bmse000910 5 7 1 ? ? 3.493 ? ? ? 1 1 1 1 H27 ? bmse000910 5 7 1 ? ? 3.493 ? ? ? 1 1 1 1 H28 ? bmse000910 5 7 1 ? ? 3.493 ? ? ? 1 1 1 1 H29 ? bmse000910 5 7 1 ? ? 3.493 ? ? ? 1 1 1 1 H30 ? bmse000910 5 7 1 ? ? 3.493 ? ? ? 1 1 1 1 H31 ? bmse000910 5 7 1 ? ? 3.493 ? ? ? 1 1 1 1 H32 ? bmse000910 5 7 2 ? ? 77.529 ? ? ? 1 1 1 1 C12 ? bmse000910 5 7 2 ? ? 77.529 ? ? ? 1 1 1 1 C13 ? bmse000910 5 7 2 ? ? 77.529 ? ? ? 1 1 1 1 C15 ? bmse000910 5 7 2 ? ? 77.529 ? ? ? 1 1 1 1 C16 ? bmse000910 5 7 2 ? ? 77.529 ? ? ? 1 1 1 1 C17 ? bmse000910 5 7 2 ? ? 77.529 ? ? ? 1 1 1 1 C18 ? bmse000910 5 7 2 ? ? 77.529 ? ? ? 1 1 1 1 C19 ? bmse000910 5 7 2 ? ? 77.529 ? ? ? 1 1 1 1 C20 ? bmse000910 5 7 2 ? ? 77.529 ? ? ? 1 1 1 1 C21 ? bmse000910 5 8 1 ? ? 3.652 ? ? ? 1 1 1 1 H24 ? bmse000910 5 8 1 ? ? 3.652 ? ? ? 1 1 1 1 H25 ? bmse000910 5 8 1 ? ? 3.652 ? ? ? 1 1 1 1 H27 ? bmse000910 5 8 1 ? ? 3.652 ? ? ? 1 1 1 1 H28 ? bmse000910 5 8 1 ? ? 3.652 ? ? ? 1 1 1 1 H29 ? bmse000910 5 8 1 ? ? 3.652 ? ? ? 1 1 1 1 H30 ? bmse000910 5 8 1 ? ? 3.652 ? ? ? 1 1 1 1 H31 ? bmse000910 5 8 1 ? ? 3.652 ? ? ? 1 1 1 1 H32 ? bmse000910 5 8 2 ? ? 75.521 ? ? ? 1 1 1 1 C12 ? bmse000910 5 8 2 ? ? 75.521 ? ? ? 1 1 1 1 C13 ? bmse000910 5 8 2 ? ? 75.521 ? ? ? 1 1 1 1 C15 ? bmse000910 5 8 2 ? ? 75.521 ? ? ? 1 1 1 1 C16 ? bmse000910 5 8 2 ? ? 75.521 ? ? ? 1 1 1 1 C17 ? bmse000910 5 8 2 ? ? 75.521 ? ? ? 1 1 1 1 C18 ? bmse000910 5 8 2 ? ? 75.521 ? ? ? 1 1 1 1 C19 ? bmse000910 5 8 2 ? ? 75.521 ? ? ? 1 1 1 1 C20 ? bmse000910 5 8 2 ? ? 75.521 ? ? ? 1 1 1 1 C21 ? bmse000910 5 9 1 ? ? 3.802 ? ? ? 1 1 1 1 H24 ? bmse000910 5 9 1 ? ? 3.802 ? ? ? 1 1 1 1 H25 ? bmse000910 5 9 1 ? ? 3.802 ? ? ? 1 1 1 1 H27 ? bmse000910 5 9 1 ? ? 3.802 ? ? ? 1 1 1 1 H28 ? bmse000910 5 9 1 ? ? 3.802 ? ? ? 1 1 1 1 H29 ? bmse000910 5 9 1 ? ? 3.802 ? ? ? 1 1 1 1 H30 ? bmse000910 5 9 1 ? ? 3.802 ? ? ? 1 1 1 1 H31 ? bmse000910 5 9 1 ? ? 3.802 ? ? ? 1 1 1 1 H32 ? bmse000910 5 9 2 ? ? 74.386 ? ? ? 1 1 1 1 C12 ? bmse000910 5 9 2 ? ? 74.386 ? ? ? 1 1 1 1 C13 ? bmse000910 5 9 2 ? ? 74.386 ? ? ? 1 1 1 1 C15 ? bmse000910 5 9 2 ? ? 74.386 ? ? ? 1 1 1 1 C16 ? bmse000910 5 9 2 ? ? 74.386 ? ? ? 1 1 1 1 C17 ? bmse000910 5 9 2 ? ? 74.386 ? ? ? 1 1 1 1 C18 ? bmse000910 5 9 2 ? ? 74.386 ? ? ? 1 1 1 1 C19 ? bmse000910 5 9 2 ? ? 74.386 ? ? ? 1 1 1 1 C20 ? bmse000910 5 9 2 ? ? 74.386 ? ? ? 1 1 1 1 C21 ? bmse000910 5 10 1 ? ? 3.895 ? ? ? 1 1 1 1 H24 ? bmse000910 5 10 1 ? ? 3.895 ? ? ? 1 1 1 1 H25 ? bmse000910 5 10 1 ? ? 3.895 ? ? ? 1 1 1 1 H27 ? bmse000910 5 10 1 ? ? 3.895 ? ? ? 1 1 1 1 H28 ? bmse000910 5 10 1 ? ? 3.895 ? ? ? 1 1 1 1 H29 ? bmse000910 5 10 1 ? ? 3.895 ? ? ? 1 1 1 1 H30 ? bmse000910 5 10 1 ? ? 3.895 ? ? ? 1 1 1 1 H31 ? bmse000910 5 10 1 ? ? 3.895 ? ? ? 1 1 1 1 H32 ? bmse000910 5 10 2 ? ? 73.571 ? ? ? 1 1 1 1 C12 ? bmse000910 5 10 2 ? ? 73.571 ? ? ? 1 1 1 1 C13 ? bmse000910 5 10 2 ? ? 73.571 ? ? ? 1 1 1 1 C15 ? bmse000910 5 10 2 ? ? 73.571 ? ? ? 1 1 1 1 C16 ? bmse000910 5 10 2 ? ? 73.571 ? ? ? 1 1 1 1 C17 ? bmse000910 5 10 2 ? ? 73.571 ? ? ? 1 1 1 1 C18 ? bmse000910 5 10 2 ? ? 73.571 ? ? ? 1 1 1 1 C19 ? bmse000910 5 10 2 ? ? 73.571 ? ? ? 1 1 1 1 C20 ? bmse000910 5 10 2 ? ? 73.571 ? ? ? 1 1 1 1 C21 ? bmse000910 5 11 1 ? ? 4.062 ? ? ? 1 1 1 1 H24 ? bmse000910 5 11 1 ? ? 4.062 ? ? ? 1 1 1 1 H25 ? bmse000910 5 11 1 ? ? 4.062 ? ? ? 1 1 1 1 H27 ? bmse000910 5 11 1 ? ? 4.062 ? ? ? 1 1 1 1 H28 ? bmse000910 5 11 1 ? ? 4.062 ? ? ? 1 1 1 1 H29 ? bmse000910 5 11 1 ? ? 4.062 ? ? ? 1 1 1 1 H30 ? bmse000910 5 11 1 ? ? 4.062 ? ? ? 1 1 1 1 H31 ? bmse000910 5 11 1 ? ? 4.062 ? ? ? 1 1 1 1 H32 ? bmse000910 5 11 2 ? ? 73.251 ? ? ? 1 1 1 1 C12 ? bmse000910 5 11 2 ? ? 73.251 ? ? ? 1 1 1 1 C13 ? bmse000910 5 11 2 ? ? 73.251 ? ? ? 1 1 1 1 C15 ? bmse000910 5 11 2 ? ? 73.251 ? ? ? 1 1 1 1 C16 ? bmse000910 5 11 2 ? ? 73.251 ? ? ? 1 1 1 1 C17 ? bmse000910 5 11 2 ? ? 73.251 ? ? ? 1 1 1 1 C18 ? bmse000910 5 11 2 ? ? 73.251 ? ? ? 1 1 1 1 C19 ? bmse000910 5 11 2 ? ? 73.251 ? ? ? 1 1 1 1 C20 ? bmse000910 5 11 2 ? ? 73.251 ? ? ? 1 1 1 1 C21 ? bmse000910 5 12 1 ? ? 3.989 ? ? ? 1 1 1 1 H24 ? bmse000910 5 12 1 ? ? 3.989 ? ? ? 1 1 1 1 H25 ? bmse000910 5 12 1 ? ? 3.989 ? ? ? 1 1 1 1 H27 ? bmse000910 5 12 1 ? ? 3.989 ? ? ? 1 1 1 1 H28 ? bmse000910 5 12 1 ? ? 3.989 ? ? ? 1 1 1 1 H29 ? bmse000910 5 12 1 ? ? 3.989 ? ? ? 1 1 1 1 H30 ? bmse000910 5 12 1 ? ? 3.989 ? ? ? 1 1 1 1 H31 ? bmse000910 5 12 1 ? ? 3.989 ? ? ? 1 1 1 1 H32 ? bmse000910 5 12 2 ? ? 72.989 ? ? ? 1 1 1 1 C12 ? bmse000910 5 12 2 ? ? 72.989 ? ? ? 1 1 1 1 C13 ? bmse000910 5 12 2 ? ? 72.989 ? ? ? 1 1 1 1 C15 ? bmse000910 5 12 2 ? ? 72.989 ? ? ? 1 1 1 1 C16 ? bmse000910 5 12 2 ? ? 72.989 ? ? ? 1 1 1 1 C17 ? bmse000910 5 12 2 ? ? 72.989 ? ? ? 1 1 1 1 C18 ? bmse000910 5 12 2 ? ? 72.989 ? ? ? 1 1 1 1 C19 ? bmse000910 5 12 2 ? ? 72.989 ? ? ? 1 1 1 1 C20 ? bmse000910 5 12 2 ? ? 72.989 ? ? ? 1 1 1 1 C21 ? bmse000910 5 13 1 ? ? 3.968 ? ? ? 1 1 1 1 H24 ? bmse000910 5 13 1 ? ? 3.968 ? ? ? 1 1 1 1 H25 ? bmse000910 5 13 1 ? ? 3.968 ? ? ? 1 1 1 1 H27 ? bmse000910 5 13 1 ? ? 3.968 ? ? ? 1 1 1 1 H28 ? bmse000910 5 13 1 ? ? 3.968 ? ? ? 1 1 1 1 H29 ? bmse000910 5 13 1 ? ? 3.968 ? ? ? 1 1 1 1 H30 ? bmse000910 5 13 1 ? ? 3.968 ? ? ? 1 1 1 1 H31 ? bmse000910 5 13 1 ? ? 3.968 ? ? ? 1 1 1 1 H32 ? bmse000910 5 13 2 ? ? 71.708 ? ? ? 1 1 1 1 C12 ? bmse000910 5 13 2 ? ? 71.708 ? ? ? 1 1 1 1 C13 ? bmse000910 5 13 2 ? ? 71.708 ? ? ? 1 1 1 1 C15 ? bmse000910 5 13 2 ? ? 71.708 ? ? ? 1 1 1 1 C16 ? bmse000910 5 13 2 ? ? 71.708 ? ? ? 1 1 1 1 C17 ? bmse000910 5 13 2 ? ? 71.708 ? ? ? 1 1 1 1 C18 ? bmse000910 5 13 2 ? ? 71.708 ? ? ? 1 1 1 1 C19 ? bmse000910 5 13 2 ? ? 71.708 ? ? ? 1 1 1 1 C20 ? bmse000910 5 13 2 ? ? 71.708 ? ? ? 1 1 1 1 C21 ? bmse000910 5 14 1 ? ? 3.562 ? ? ? 1 1 1 1 H24 ? bmse000910 5 14 1 ? ? 3.562 ? ? ? 1 1 1 1 H25 ? bmse000910 5 14 1 ? ? 3.562 ? ? ? 1 1 1 1 H27 ? bmse000910 5 14 1 ? ? 3.562 ? ? ? 1 1 1 1 H28 ? bmse000910 5 14 1 ? ? 3.562 ? ? ? 1 1 1 1 H29 ? bmse000910 5 14 1 ? ? 3.562 ? ? ? 1 1 1 1 H30 ? bmse000910 5 14 1 ? ? 3.562 ? ? ? 1 1 1 1 H31 ? bmse000910 5 14 1 ? ? 3.562 ? ? ? 1 1 1 1 H32 ? bmse000910 5 14 2 ? ? 69.409 ? ? ? 1 1 1 1 C12 ? bmse000910 5 14 2 ? ? 69.409 ? ? ? 1 1 1 1 C13 ? bmse000910 5 14 2 ? ? 69.409 ? ? ? 1 1 1 1 C15 ? bmse000910 5 14 2 ? ? 69.409 ? ? ? 1 1 1 1 C16 ? bmse000910 5 14 2 ? ? 69.409 ? ? ? 1 1 1 1 C17 ? bmse000910 5 14 2 ? ? 69.409 ? ? ? 1 1 1 1 C18 ? bmse000910 5 14 2 ? ? 69.409 ? ? ? 1 1 1 1 C19 ? bmse000910 5 14 2 ? ? 69.409 ? ? ? 1 1 1 1 C20 ? bmse000910 5 14 2 ? ? 69.409 ? ? ? 1 1 1 1 C21 ? bmse000910 5 15 1 ? ? 3.945 ? ? ? 1 1 1 1 H34 ? bmse000910 5 15 1 ? ? 3.945 ? ? ? 1 1 1 1 H35 ? bmse000910 5 15 1 ? ? 3.945 ? ? ? 1 1 1 1 H36 ? bmse000910 5 15 1 ? ? 3.945 ? ? ? 1 1 1 1 H37 ? bmse000910 5 15 2 ? ? 63.752 ? ? ? 1 1 1 1 C22 ? bmse000910 5 15 2 ? ? 63.752 ? ? ? 1 1 1 1 C23 ? bmse000910 5 16 1 ? ? 3.735 ? ? ? 1 1 1 1 H34 ? bmse000910 5 16 1 ? ? 3.735 ? ? ? 1 1 1 1 H35 ? bmse000910 5 16 1 ? ? 3.735 ? ? ? 1 1 1 1 H36 ? bmse000910 5 16 1 ? ? 3.735 ? ? ? 1 1 1 1 H37 ? bmse000910 5 16 2 ? ? 63.679 ? ? ? 1 1 1 1 C22 ? bmse000910 5 16 2 ? ? 63.679 ? ? ? 1 1 1 1 C23 ? bmse000910 5 17 1 ? ? 3.835 ? ? ? 1 1 1 1 H34 ? bmse000910 5 17 1 ? ? 3.835 ? ? ? 1 1 1 1 H35 ? bmse000910 5 17 1 ? ? 3.835 ? ? ? 1 1 1 1 H36 ? bmse000910 5 17 1 ? ? 3.835 ? ? ? 1 1 1 1 H37 ? bmse000910 5 17 2 ? ? 63.201 ? ? ? 1 1 1 1 C22 ? bmse000910 5 17 2 ? ? 63.201 ? ? ? 1 1 1 1 C23 ? bmse000910 5 stop_ save_