data_bmse000139 save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000139 _Entry.Title amygdalin _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ? _Entry.BMRB_internal_directory_name amygdalin loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Qiu Cui ? ? bmse000139 2 Ian Lewis ? ? bmse000139 3 Gareth Westler ? ? bmse000139 4 Mark Anderson E. ? bmse000139 5 John Markley L. ? bmse000139 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics "Madison Metabolomics Consortium" MMC bmse000139 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000139 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID "13C chemical shifts" 4 bmse000139 "1H chemical shifts" 4 bmse000139 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2006-02-23 2006-02-23 original BMRB "Original spectra from MMC" bmse000139 2 2007-07-13 2007-07-16 update BMRB "_Chem_comp_atom loop added to chem_comp saveframe" bmse000139 3 2007-09-11 2007-09-11 update BMRB "STAR format corrections" bmse000139 4 2007-10-03 2007-10-03 update Author "Transitions and assignments provided by Gareth Westler" bmse000139 5 2008-03-17 2008-03-17 update BMRB "Added, optionally populated, loop value _Peak_char.Coupling_pattern" bmse000139 6 2008-04-24 2008-04-24 update BMRB "set _Peak_char.Type values to enumerated values" bmse000139 7 2008-10-21 2008-10-21 update BMRB "Added assembly and entity information" bmse000139 8 2008-11-03 2008-11-03 update BMRB "Altered tag names due to dictionary update" bmse000139 9 2009-07-20 2009-07-20 update BMRB "Updated the InChI string to match PubChem" bmse000139 10 2010-11-09 2010-11-09 update BMRB "Reset sweep widths to those found in parameter files" bmse000139 11 2011-01-31 2011-01-31 update BMRB "Reset Formula_mono_iso_wt_13C_15N" bmse000139 12 2011-04-04 2011-04-04 update BMRB "Added Provenance tag to chem_comp" bmse000139 13 2011-04-07 2011-04-07 update BMRB "Removed/fixed empty _Assigned_peak_chem_shift loops" bmse000139 14 2011-04-11 2011-04-11 update BMRB "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char" bmse000139 15 2011-09-09 2011-09-09 update BMRB "Brought up to date with latest Dictionary" bmse000139 16 2011-09-21 2011-09-21 update BMRB "Added base dir to data file path" bmse000139 17 2011-12-14 2011-12-14 update BMRB "Set Assembly.Name to match Chem_comp.name" bmse000139 18 2012-09-13 2012-09-13 update BMRB "Added PubChem SID 85164968 to database loop" bmse000139 19 2012-10-17 2012-10-17 update BMRB "Set all _Chem_comp_SMILES Types to lower case" bmse000139 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000139 _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. ? bmse000139 1 2 T. Barrett T. ? ? bmse000139 1 3 D. Benson D. A. ? bmse000139 1 4 S. Bryant S. H. ? bmse000139 1 5 K. Canese K. ? ? bmse000139 1 6 V. Chetvenin V. ? ? bmse000139 1 7 D. Church D. M. ? bmse000139 1 8 M. DiCuccio M. ? ? bmse000139 1 9 R. Edgar R. ? ? bmse000139 1 10 S. Federhen S. ? ? bmse000139 1 11 L. Geer L. Y. ? bmse000139 1 12 W. Helmberg W. ? ? bmse000139 1 13 Y. Kapustin Y. ? ? bmse000139 1 14 D. Kenton D. L. ? bmse000139 1 15 O. Khovayko O. ? ? bmse000139 1 16 D. Lipman D. J. ? bmse000139 1 17 T. Madden T. L. ? bmse000139 1 18 D. Maglott D. R. ? bmse000139 1 19 J. Ostell J. ? ? bmse000139 1 20 K. Pruitt K. D. ? bmse000139 1 21 G. Schuler G. D. ? bmse000139 1 22 L. Schriml L. M. ? bmse000139 1 23 E. Sequeira E. ? ? bmse000139 1 24 S. Sherry S. T. ? bmse000139 1 25 K. Sirotkin K. ? ? bmse000139 1 26 A. Souvorov A. ? ? bmse000139 1 27 G. Starchenko G. ? ? bmse000139 1 28 T. Suzek T. O. ? bmse000139 1 29 R. Tatusov R. ? ? bmse000139 1 30 T. Tatusova T. A. ? bmse000139 1 31 L. Bagner L. ? ? bmse000139 1 32 E. Yaschenko E. ? ? bmse000139 1 stop_ save_ save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000139 _Assembly.ID 1 _Assembly.Name Amygdalin _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 amygdalin 1 $amygdalin yes native no no . . . bmse000139 1 stop_ save_ save_amygdalin _Entity.Sf_category entity _Entity.Sf_framecode amygdalin _Entity.Entry_ID bmse000139 _Entity.ID 1 _Entity.BMRB_code ? _Entity.Name Amygdalin _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 bmse000139 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 bmse000139 _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 $amygdalin . n/a "multiple natural sources" yes "not applicable" n/a . . n/a n/a n/a n/a . . . . . . . . . . . . . . . . . . . . . bmse000139 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 bmse000139 _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 $amygdalin . "chemical synthesis" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . bmse000139 1 stop_ save_ save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000139 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name Amygdalin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code ? _Chem_comp.PDB_code ? _Chem_comp.InCHi_code ; InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1 ; _Chem_comp.Mon_nstd_flag ? _Chem_comp.Std_deriv_one_letter_code ? _Chem_comp.Std_deriv_three_letter_code ? _Chem_comp.Std_deriv_BMRB_code ? _Chem_comp.Std_deriv_PDB_code ? _Chem_comp.Formal_charge ? _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C20 H27 N O11' _Chem_comp.Formula_weight 457.4284800000 _Chem_comp.Formula_mono_iso_wt_nat 457.158410715 _Chem_comp.Formula_mono_iso_wt_13C 477.225507471 _Chem_comp.Formula_mono_iso_wt_15N 458.155445608 _Chem_comp.Formula_mono_iso_wt_13C_15N 478.2225423642 _Chem_comp.Image_file_name standards/amygdalin/lit/10523.png _Chem_comp.Image_file_format png _Chem_comp.Topo_file_name ? _Chem_comp.Topo_file_format ? _Chem_comp.Struct_file_name standards/amygdalin/lit/10523.mol _Chem_comp.Struct_file_format mol _Chem_comp.Stereochem_param_file_name ? _Chem_comp.Details ? _Chem_comp.DB_query_date ? _Chem_comp.DB_last_query_revised_last_date ? loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID Amygdalin synonym bmse000139 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 ; (2R)-2-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-acetonitrile ; IUPAC bmse000139 1 ; (2R)-2-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile ; IUPAC_TRADITIONAL bmse000139 1 ; (2R)-2-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile ; IUPAC_CAS bmse000139 1 ; (2R)-2-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile ; IUPAC_OPENEYE bmse000139 1 ; (2R)-2-phenyl-2-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-ethanenitrile ; IUPAC_SYSTEMATIC bmse000139 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric ; C1=CC=C(C=C1)[C@H](C#N)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O ; bmse000139 1 canonical C1=CC=C(C=C1)C(C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O bmse000139 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 C1 C ? ? ? ? 12.9292 2.0000 bmse000139 1 C2 C ? ? ? ? 12.0632 2.5000 bmse000139 1 C3 C ? ? ? ? 12.9292 1.0000 bmse000139 1 C4 C ? ? ? ? 11.1972 2.0000 bmse000139 1 C5 C ? ? ? ? 12.0632 0.5000 bmse000139 1 C6 C ? ? ? ? 3.4030 0.5000 bmse000139 1 C7 C ? ? ? ? 6.8671 -0.5000 bmse000139 1 C8 C ? ? ? ? 9.4651 1.0000 bmse000139 1 C9 C ? ? ? ? 11.1972 1.0000 bmse000139 1 C10 C ? ? ? ? 4.2690 1.0000 bmse000139 1 C11 C ? ? ? ? 7.7331 -1.0000 bmse000139 1 C12 C ? ? ? ? 4.2690 2.0000 bmse000139 1 C13 C ? ? ? ? 7.7331 -2.0000 bmse000139 1 C14 C ? ? ? ? 5.1350 2.5000 bmse000139 1 C15 C ? ? ? ? 8.5991 -2.5000 bmse000139 1 C16 C ? ? ? ? 6.0010 2.0000 bmse000139 1 C17 C ? ? ? ? 9.4651 -2.0000 bmse000139 1 C18 C ? ? ? ? 6.0010 1.0000 bmse000139 1 C19 C ? ? ? ? 9.4651 -1.0000 bmse000139 1 C20 C ? ? ? ? 10.3312 0.5000 bmse000139 1 N21 N ? ? ? ? 8.5991 1.5000 bmse000139 1 O22 O ? ? ? ? 2.5369 1.0000 bmse000139 1 O23 O ? ? ? ? 3.4030 2.5000 bmse000139 1 O24 O ? ? ? ? 6.8671 -2.5000 bmse000139 1 O25 O ? ? ? ? 5.1350 3.5000 bmse000139 1 O26 O ? ? ? ? 8.5991 -3.5000 bmse000139 1 O27 O ? ? ? ? 6.8671 2.5000 bmse000139 1 O28 O ? ? ? ? 10.3312 -2.5000 bmse000139 1 O29 O ? ? ? ? 5.1350 0.5000 bmse000139 1 O30 O ? ? ? ? 8.5991 -0.5000 bmse000139 1 O31 O ? ? ? ? 6.8671 0.5000 bmse000139 1 O32 O ? ? ? ? 10.3312 -0.5000 bmse000139 1 H33 H ? ? ? ? 13.4662 2.3100 bmse000139 1 H34 H ? ? ? ? 12.0632 3.1200 bmse000139 1 H35 H ? ? ? ? 13.4662 0.6900 bmse000139 1 H36 H ? ? ? ? 10.6603 2.3100 bmse000139 1 H37 H ? ? ? ? 12.0632 -0.1200 bmse000139 1 H38 H ? ? ? ? 3.0044 0.0251 bmse000139 1 H39 H ? ? ? ? 3.8015 0.0251 bmse000139 1 H40 H ? ? ? ? 6.2565 -0.3923 bmse000139 1 H41 H ? ? ? ? 6.6550 -1.0826 bmse000139 1 H42 H ? ? ? ? 4.2690 0.3800 bmse000139 1 H43 H ? ? ? ? 7.7331 -0.3800 bmse000139 1 H44 H ? ? ? ? 4.2690 2.6200 bmse000139 1 H45 H ? ? ? ? 7.7331 -2.6200 bmse000139 1 H46 H ? ? ? ? 5.6719 2.8100 bmse000139 1 H47 H ? ? ? ? 8.0622 -2.8100 bmse000139 1 H48 H ? ? ? ? 6.5380 1.6900 bmse000139 1 H49 H ? ? ? ? 10.0021 -1.6900 bmse000139 1 H50 H ? ? ? ? 6.5380 1.3100 bmse000139 1 H51 H ? ? ? ? 10.0021 -1.3100 bmse000139 1 H52 H ? ? ? ? 10.8681 0.1900 bmse000139 1 H53 H ? ? ? ? 2.0000 0.6900 bmse000139 1 H54 H ? ? ? ? 3.4030 3.1200 bmse000139 1 H55 H ? ? ? ? 6.3301 -2.1900 bmse000139 1 H56 H ? ? ? ? 4.5981 3.8100 bmse000139 1 H57 H ? ? ? ? 8.0622 -3.8100 bmse000139 1 H58 H ? ? ? ? 6.8671 3.1200 bmse000139 1 H59 H ? ? ? ? 10.8681 -2.1900 bmse000139 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C1 BMRB bmse000139 1 C2 C2 BMRB bmse000139 1 C3 C3 BMRB bmse000139 1 C4 C4 BMRB bmse000139 1 C5 C5 BMRB bmse000139 1 C6 C6 BMRB bmse000139 1 C7 C7 BMRB bmse000139 1 C8 C8 BMRB bmse000139 1 C9 C9 BMRB bmse000139 1 C10 C10 BMRB bmse000139 1 C11 C11 BMRB bmse000139 1 C12 C12 BMRB bmse000139 1 C13 C13 BMRB bmse000139 1 C14 C14 BMRB bmse000139 1 C15 C15 BMRB bmse000139 1 C16 C16 BMRB bmse000139 1 C17 C17 BMRB bmse000139 1 C18 C18 BMRB bmse000139 1 C19 C19 BMRB bmse000139 1 C20 C20 BMRB bmse000139 1 N21 N21 BMRB bmse000139 1 O22 O22 BMRB bmse000139 1 O23 O23 BMRB bmse000139 1 O24 O24 BMRB bmse000139 1 O25 O25 BMRB bmse000139 1 O26 O26 BMRB bmse000139 1 O27 O27 BMRB bmse000139 1 O28 O28 BMRB bmse000139 1 O29 O29 BMRB bmse000139 1 O30 O30 BMRB bmse000139 1 O31 O31 BMRB bmse000139 1 O32 O32 BMRB bmse000139 1 H33 H33 BMRB bmse000139 1 H34 H34 BMRB bmse000139 1 H35 H35 BMRB bmse000139 1 H36 H36 BMRB bmse000139 1 H37 H37 BMRB bmse000139 1 H38 H38 BMRB bmse000139 1 H39 H39 BMRB bmse000139 1 H40 H40 BMRB bmse000139 1 H41 H41 BMRB bmse000139 1 H42 H42 BMRB bmse000139 1 H43 H43 BMRB bmse000139 1 H44 H44 BMRB bmse000139 1 H45 H45 BMRB bmse000139 1 H46 H46 BMRB bmse000139 1 H47 H47 BMRB bmse000139 1 H48 H48 BMRB bmse000139 1 H49 H49 BMRB bmse000139 1 H50 H50 BMRB bmse000139 1 H51 H51 BMRB bmse000139 1 H52 H52 BMRB bmse000139 1 H53 H53 BMRB bmse000139 1 H54 H54 BMRB bmse000139 1 H55 H55 BMRB bmse000139 1 H56 H56 BMRB bmse000139 1 H57 H57 BMRB bmse000139 1 H58 H58 BMRB bmse000139 1 H59 H59 BMRB bmse000139 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 DOUB C1 C2 ? bmse000139 1 2 covalent SING C1 C3 ? bmse000139 1 3 covalent SING C1 H33 ? bmse000139 1 4 covalent SING C2 C4 ? bmse000139 1 5 covalent SING C2 H34 ? bmse000139 1 6 covalent DOUB C3 C5 ? bmse000139 1 7 covalent SING C3 H35 ? bmse000139 1 8 covalent DOUB C4 C9 ? bmse000139 1 9 covalent SING C4 H36 ? bmse000139 1 10 covalent SING C5 C9 ? bmse000139 1 11 covalent SING C5 H37 ? bmse000139 1 12 covalent SING C10 C6 ? bmse000139 1 13 covalent SING C6 O22 ? bmse000139 1 14 covalent SING C6 H38 ? bmse000139 1 15 covalent SING C6 H39 ? bmse000139 1 16 covalent SING C11 C7 ? bmse000139 1 17 covalent SING C7 O31 ? bmse000139 1 18 covalent SING C7 H40 ? bmse000139 1 19 covalent SING C7 H41 ? bmse000139 1 20 covalent SING C8 C20 ? bmse000139 1 21 covalent TRIP C8 N21 ? bmse000139 1 22 covalent SING C20 C9 ? bmse000139 1 23 covalent SING C10 C12 ? bmse000139 1 24 covalent SING C10 O29 ? bmse000139 1 25 covalent SING C10 H42 ? bmse000139 1 26 covalent SING C11 C13 ? bmse000139 1 27 covalent SING C11 O30 ? bmse000139 1 28 covalent SING C11 H43 ? bmse000139 1 29 covalent SING C12 C14 ? bmse000139 1 30 covalent SING C12 O23 ? bmse000139 1 31 covalent SING C12 H44 ? bmse000139 1 32 covalent SING C13 C15 ? bmse000139 1 33 covalent SING C13 O24 ? bmse000139 1 34 covalent SING C13 H45 ? bmse000139 1 35 covalent SING C14 C16 ? bmse000139 1 36 covalent SING C14 O25 ? bmse000139 1 37 covalent SING C14 H46 ? bmse000139 1 38 covalent SING C15 C17 ? bmse000139 1 39 covalent SING C15 O26 ? bmse000139 1 40 covalent SING C15 H47 ? bmse000139 1 41 covalent SING C16 C18 ? bmse000139 1 42 covalent SING C16 O27 ? bmse000139 1 43 covalent SING C16 H48 ? bmse000139 1 44 covalent SING C17 C19 ? bmse000139 1 45 covalent SING C17 O28 ? bmse000139 1 46 covalent SING C17 H49 ? bmse000139 1 47 covalent SING C18 O29 ? bmse000139 1 48 covalent SING C18 O31 ? bmse000139 1 49 covalent SING C18 H50 ? bmse000139 1 50 covalent SING C19 O30 ? bmse000139 1 51 covalent SING C19 O32 ? bmse000139 1 52 covalent SING C19 H51 ? bmse000139 1 53 covalent SING C20 O32 ? bmse000139 1 54 covalent SING C20 H52 ? bmse000139 1 55 covalent SING O22 H53 ? bmse000139 1 56 covalent SING O23 H54 ? bmse000139 1 57 covalent SING O24 H55 ? bmse000139 1 58 covalent SING O25 H56 ? bmse000139 1 59 covalent SING O26 H57 ? bmse000139 1 60 covalent SING O27 H58 ? bmse000139 1 61 covalent SING O28 H59 ? bmse000139 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 85164968 sid ? Amygdalin ? "matching entry" ? bmse000139 1 no PubChem 10523 sid ? Amygdalin ? "matching entry" ? bmse000139 1 no PubChem 656516 cid ? Amygdalin ? "matching entry" ? bmse000139 1 no KEGG C08325 "compound ID" ? Amygdalin ? "matching entry" ? bmse000139 1 no "CAS Registry" 29883-15-6 "registry number" ? Amygdalin ? "matching entry" ? bmse000139 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 bmse000139 1 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000139 _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 Amygdalin "natural abundance" 1 $amygdalin ? Solute 100 ? ? mM ? ? Amygdalin ? bmse000139 1 2 D2O ? 1 ? ? Solvent 100 ? ? % ? ? ? ? bmse000139 1 3 "sodium phosphate" ? 1 ? ? Buffer 50 ? ? mM ? ? ? ? bmse000139 1 4 "sodium azide" ? 1 ? ? Cytocide 500 ? ? uM ? ? ? ? bmse000139 1 5 DSS ? 1 ? ? Reference 500 ? ? uM ? ? ? ? bmse000139 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 bmse000139 _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 bmse000139 1 temperature 298 ? K bmse000139 1 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000139 _Software.ID 1 _Software.Name NMRPipe _Software.Version ? _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000139 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000139 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000139 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Bruker Biospin" ? ? bmse000139 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000139 2 Processing bmse000139 2 "Data analysis" bmse000139 2 "Peak picking" bmse000139 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000139 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax" ? ? bmse000139 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000139 3 "Peak picking" bmse000139 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000139 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' _Software.Details ? loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Acorn NMR Inc." ? ? bmse000139 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "Data analysis" bmse000139 4 "Peak picking" bmse000139 4 stop_ save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000139 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000139 _Experiment_list.ID 1 _Experiment_list.Details ? loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 "1D 1H" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000139 1 2 "2D [1H,1H]-TOCSY" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000139 1 3 "1D 13C" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000139 1 4 "1D DEPT90" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000139 1 5 "1D DEPT135" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000139 1 6 "2D [1H,13C]-HSQC" yes ? ? 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_400 ? ? bmse000139 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/amygdalin/nmr/bmse000139/1H/* "Time-domain (raw spectral data)" ? bmse000139 1 1 standards/amygdalin/nmr/bmse000139/peak_lists/1H.list "Peak lists" ? bmse000139 1 1 standards/amygdalin/nmr/bmse000139/spectra_png/1H.png "Spectral image" ? bmse000139 1 2 standards/amygdalin/nmr/bmse000139/HH_TOCSY/* "Time-domain (raw spectral data)" ? bmse000139 1 2 standards/amygdalin/nmr/bmse000139/peak_lists/HH_TOCSY.list "Peak lists" ? bmse000139 1 2 standards/amygdalin/nmr/bmse000139/spectra_png/HH_TOCSY.png "Spectral image" ? bmse000139 1 3 standards/amygdalin/nmr/bmse000139/13C/* "Time-domain (raw spectral data)" ? bmse000139 1 3 standards/amygdalin/nmr/bmse000139/peak_lists/13C.list "Peak lists" ? bmse000139 1 3 standards/amygdalin/nmr/bmse000139/spectra_png/13C.png "Spectral image" ? bmse000139 1 4 standards/amygdalin/nmr/bmse000139/DEPT_90/* "Time-domain (raw spectral data)" ? bmse000139 1 4 standards/amygdalin/nmr/bmse000139/peak_lists/DEPT_90.list "Peak lists" ? bmse000139 1 4 standards/amygdalin/nmr/bmse000139/spectra_png/DEPT_90.png "Spectral image" ? bmse000139 1 5 standards/amygdalin/nmr/bmse000139/DEPT_135/* "Time-domain (raw spectral data)" ? bmse000139 1 5 standards/amygdalin/nmr/bmse000139/peak_lists/DEPT_135.list "Peak lists" ? bmse000139 1 5 standards/amygdalin/nmr/bmse000139/spectra_png/DEPT_135.png "Spectral image" ? bmse000139 1 6 standards/amygdalin/nmr/bmse000139/1H_13C_HSQC/* "Time-domain (raw spectral data)" ? bmse000139 1 6 standards/amygdalin/nmr/bmse000139/peak_lists/1H_13C_HSQC.list "Peak lists" ? bmse000139 1 6 standards/amygdalin/nmr/bmse000139/spectra_png/1H_13C_HSQC.png "Spectral image" ? bmse000139 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 bmse000139 _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 ? ? ? bmse000139 1 C 13 DSS "methyl protons" ppm 0.00 ? indirect 0.251449530 ? ? ? bmse000139 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 bmse000139 _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 bmse000139 1 2 "2D [1H,1H]-TOCSY" 1 $sample_1 bmse000139 1 3 "1D 13C" 1 $sample_1 bmse000139 1 4 "1D DEPT90" 1 $sample_1 bmse000139 1 5 "1D DEPT135" 1 $sample_1 bmse000139 1 6 "2D [1H,13C]-HSQC" 1 $sample_1 bmse000139 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_2 ? ? bmse000139 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 C6 C 13 70.983 ? ? 4 ? ? ? C6 ? bmse000139 1 2 1 1 1 C7 C 13 63.423 ? ? 4 ? ? ? C7 ? bmse000139 1 3 1 1 1 C8 C 13 121.255 ? ? 1 ? ? ? C8 "Theoretical calculations used for assignment" bmse000139 1 4 1 1 1 C9 C 13 135.159 ? ? 1 ? ? ? C9 "Theoretical calculations used for assignment" bmse000139 1 5 1 1 1 H38 H 1 4.065 ? ? 4 ? ? ? H38 ? bmse000139 1 6 1 1 1 H39 H 1 3.834 ? ? 4 ? ? ? H39 ? bmse000139 1 7 1 1 1 H40 H 1 4.065 ? ? 4 ? ? ? H40 ? bmse000139 1 8 1 1 1 H41 H 1 3.834 ? ? 4 ? ? ? H41 ? bmse000139 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 5 bmse000139 1 1 6 bmse000139 1 1 7 bmse000139 1 1 8 bmse000139 1 2 1 bmse000139 1 2 2 bmse000139 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 bmse000139 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000139 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_2 ? ? bmse000139 1 2 $software_4 ? ? bmse000139 1 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000139 1 2 ? ? bmse000139 1 3 ? ? bmse000139 1 4 ? ? bmse000139 1 5 ? ? bmse000139 1 6 ? ? bmse000139 1 7 ? ? bmse000139 1 8 ? ? bmse000139 1 9 ? ? bmse000139 1 10 ? ? bmse000139 1 11 ? ? bmse000139 1 12 ? ? bmse000139 1 13 ? ? bmse000139 1 14 ? ? bmse000139 1 15 ? ? bmse000139 1 16 ? ? bmse000139 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.618 ? s bmse000139 1 2 1 7.549 ? s bmse000139 1 3 1 7.548 ? s bmse000139 1 4 1 5.906 ? s bmse000139 1 5 1 4.615 ? d bmse000139 1 6 1 4.583 ? d bmse000139 1 7 1 4.065 ? dm bmse000139 1 8 1 3.834 ? dm bmse000139 1 9 1 3.272 ? t bmse000139 1 10 1 3.197 ? t bmse000139 1 11 1 3.514 ? t bmse000139 1 12 1 3.477 ? t bmse000139 1 13 1 3.451 ? t bmse000139 1 14 1 3.413 ? t bmse000139 1 15 1 3.365 ? t bmse000139 1 16 1 3.344 ? t bmse000139 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 7 1 ? ? 4.065 ? ? ? 1 1 1 H38 ? bmse000139 1 7 1 ? ? 4.065 ? ? ? 1 1 1 H39 ? bmse000139 1 7 1 ? ? 4.065 ? ? ? 1 1 1 H40 ? bmse000139 1 7 1 ? ? 4.065 ? ? ? 1 1 1 H41 ? bmse000139 1 8 1 ? ? 3.834 ? ? ? 1 1 1 H38 ? bmse000139 1 8 1 ? ? 3.834 ? ? ? 1 1 1 H39 ? bmse000139 1 8 1 ? ? 3.834 ? ? ? 1 1 1 H40 ? bmse000139 1 8 1 ? ? 3.834 ? ? ? 1 1 1 H41 ? bmse000139 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 ? ? bmse000139 1 2 ? ? bmse000139 1 3 ? ? bmse000139 1 4 ? ? bmse000139 1 5 ? ? bmse000139 1 6 ? ? bmse000139 1 7 ? ? bmse000139 1 8 ? ? bmse000139 1 9 ? ? bmse000139 1 10 ? ? bmse000139 1 11 ? ? bmse000139 1 12 ? ? bmse000139 1 13 ? ? bmse000139 1 14 ? ? bmse000139 1 15 ? ? bmse000139 1 16 ? ? bmse000139 1 17 ? ? bmse000139 1 18 ? ? bmse000139 1 19 ? ? bmse000139 1 20 ? ? bmse000139 1 21 ? ? bmse000139 1 22 ? ? bmse000139 1 23 ? ? bmse000139 1 24 ? ? bmse000139 1 25 ? ? bmse000139 1 26 ? ? bmse000139 1 27 ? ? bmse000139 1 28 ? ? bmse000139 1 29 ? ? bmse000139 1 30 ? ? bmse000139 1 31 ? ? bmse000139 1 32 ? ? bmse000139 1 33 ? ? bmse000139 1 34 ? ? bmse000139 1 35 ? ? bmse000139 1 36 ? ? bmse000139 1 37 ? ? bmse000139 1 38 ? ? bmse000139 1 39 ? ? bmse000139 1 40 ? ? bmse000139 1 41 ? ? bmse000139 1 42 ? ? bmse000139 1 43 ? ? bmse000139 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 1.445 ? Height bmse000139 1 2 1.936 ? Height bmse000139 1 3 1.991 ? Height bmse000139 1 4 4.108 ? Height bmse000139 1 5 3.658 ? Height bmse000139 1 6 2.256 ? Height bmse000139 1 7 3.301 ? Height bmse000139 1 8 1.644 ? Height bmse000139 1 9 1.779 ? Height bmse000139 1 10 1.699 ? Height bmse000139 1 11 1.675 ? Height bmse000139 1 12 0.858 ? Height bmse000139 1 13 1.046 ? Height bmse000139 1 14 0.997 ? Height bmse000139 1 15 0.897 ? Height bmse000139 1 16 1.370 ? Height bmse000139 1 17 1.320 ? Height bmse000139 1 18 0.698 ? Height bmse000139 1 19 0.798 ? Height bmse000139 1 20 0.919 ? Height bmse000139 1 21 0.636 ? Height bmse000139 1 22 0.699 ? Height bmse000139 1 23 0.080 ? Height bmse000139 1 24 0.204 ? Height bmse000139 1 25 0.610 ? Height bmse000139 1 26 0.707 ? Height bmse000139 1 27 0.655 ? Height bmse000139 1 28 0.646 ? Height bmse000139 1 29 1.856 ? Height bmse000139 1 30 1.938 ? Height bmse000139 1 31 0.546 ? Height bmse000139 1 32 0.566 ? Height bmse000139 1 33 1.338 ? Height bmse000139 1 34 1.714 ? Height bmse000139 1 35 0.933 ? Height bmse000139 1 36 1.763 ? Height bmse000139 1 37 1.531 ? Height bmse000139 1 38 1.127 ? Height bmse000139 1 39 1.332 ? Height bmse000139 1 40 1.332 ? Height bmse000139 1 41 2.297 ? Height bmse000139 1 42 1.793 ? Height bmse000139 1 43 0.760 ? Height bmse000139 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 7.621 ? bmse000139 1 2 1 7.611 ? bmse000139 1 3 1 7.603 ? bmse000139 1 4 1 7.547 ? bmse000139 1 5 1 7.542 ? bmse000139 1 6 1 7.533 ? bmse000139 1 7 1 5.902 ? bmse000139 1 8 1 4.621 ? bmse000139 1 9 1 4.602 ? bmse000139 1 10 1 4.590 ? bmse000139 1 11 1 4.570 ? bmse000139 1 12 1 4.225 ? bmse000139 1 13 1 4.198 ? bmse000139 1 14 1 3.937 ? bmse000139 1 15 1 3.931 ? bmse000139 1 16 1 3.912 ? bmse000139 1 17 1 3.907 ? bmse000139 1 18 1 3.887 ? bmse000139 1 19 1 3.754 ? bmse000139 1 20 1 3.740 ? bmse000139 1 21 1 3.723 ? bmse000139 1 22 1 3.710 ? bmse000139 1 23 1 3.669 ? bmse000139 1 24 1 3.651 ? bmse000139 1 25 1 3.633 ? bmse000139 1 26 1 3.608 ? bmse000139 1 27 1 3.598 ? bmse000139 1 28 1 3.560 ? bmse000139 1 29 1 3.536 ? bmse000139 1 30 1 3.512 ? bmse000139 1 31 1 3.500 ? bmse000139 1 32 1 3.495 ? bmse000139 1 33 1 3.486 ? bmse000139 1 34 1 3.470 ? bmse000139 1 35 1 3.461 ? bmse000139 1 36 1 3.447 ? bmse000139 1 37 1 3.431 ? bmse000139 1 38 1 3.425 ? bmse000139 1 39 1 3.408 ? bmse000139 1 40 1 3.381 ? bmse000139 1 41 1 3.362 ? bmse000139 1 42 1 3.340 ? bmse000139 1 43 1 3.318 ? bmse000139 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 bmse000139 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 "Full C" ? 25062.656641604 ? ? bmse000139 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_2 ? ? bmse000139 2 2 $software_4 ? ? bmse000139 2 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000139 2 2 ? ? bmse000139 2 3 ? ? bmse000139 2 4 ? ? bmse000139 2 5 ? ? bmse000139 2 6 ? ? bmse000139 2 7 ? ? bmse000139 2 8 ? ? bmse000139 2 9 ? ? bmse000139 2 10 ? ? bmse000139 2 11 ? ? bmse000139 2 12 ? ? bmse000139 2 13 ? ? bmse000139 2 14 ? ? bmse000139 2 15 ? ? bmse000139 2 16 ? ? bmse000139 2 17 ? ? bmse000139 2 18 ? ? bmse000139 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 135.159 ? s bmse000139 2 2 1 133.22 ? ? bmse000139 2 3 1 132.08 ? ? bmse000139 2 4 1 130.507 ? ? bmse000139 2 5 1 121.255 ? ? bmse000139 2 6 1 105.553 ? ? bmse000139 2 7 1 104.147 ? ? bmse000139 2 8 1 78.604 ? ? bmse000139 2 9 1 78.296 ? ? bmse000139 2 10 1 78.182 ? ? bmse000139 2 11 1 78.083 ? ? bmse000139 2 12 1 75.902 ? ? bmse000139 2 13 1 75.457 ? ? bmse000139 2 14 1 72.371 ? ? bmse000139 2 15 1 71.861 ? ? bmse000139 2 16 1 71.766 ? ? bmse000139 2 17 1 70.983 ? ? bmse000139 2 18 1 63.423 ? ? bmse000139 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 ? ? 135.159 ? ? ? 1 1 1 C9 ? bmse000139 2 5 1 ? ? 121.255 ? ? ? 1 1 1 C8 ? bmse000139 2 17 1 ? ? 70.983 ? ? ? 1 1 1 C6 ? bmse000139 2 17 1 ? ? 70.983 ? ? ? 1 1 1 C7 ? bmse000139 2 18 1 ? ? 63.423 ? ? ? 1 1 1 C6 ? bmse000139 2 18 1 ? ? 63.423 ? ? ? 1 1 1 C7 ? bmse000139 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 ? ? bmse000139 2 2 ? ? bmse000139 2 3 ? ? bmse000139 2 4 ? ? bmse000139 2 5 ? ? bmse000139 2 6 ? ? bmse000139 2 7 ? ? bmse000139 2 8 ? ? bmse000139 2 9 ? ? bmse000139 2 10 ? ? bmse000139 2 11 ? ? bmse000139 2 12 ? ? bmse000139 2 13 ? ? bmse000139 2 14 ? ? bmse000139 2 15 ? ? bmse000139 2 16 ? ? bmse000139 2 17 ? ? bmse000139 2 18 ? ? bmse000139 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 21.896 ? Height bmse000139 2 2 41.690 ? Height bmse000139 2 3 96.458 ? Height bmse000139 2 4 103.048 ? Height bmse000139 2 5 26.943 ? Height bmse000139 2 6 50.493 ? Height bmse000139 2 7 47.073 ? Height bmse000139 2 8 51.218 ? Height bmse000139 2 9 51.308 ? Height bmse000139 2 10 42.095 ? Height bmse000139 2 11 46.715 ? Height bmse000139 2 12 49.406 ? Height bmse000139 2 13 46.209 ? Height bmse000139 2 14 53.530 ? Height bmse000139 2 15 47.821 ? Height bmse000139 2 16 56.168 ? Height bmse000139 2 17 30.816 ? Height bmse000139 2 18 37.736 ? Height bmse000139 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 1 135.175 ? bmse000139 2 2 1 133.244 ? bmse000139 2 3 1 132.103 ? bmse000139 2 4 1 130.530 ? bmse000139 2 5 1 121.274 ? bmse000139 2 6 1 105.575 ? bmse000139 2 7 1 104.169 ? bmse000139 2 8 1 78.629 ? bmse000139 2 9 1 78.313 ? bmse000139 2 10 1 78.204 ? bmse000139 2 11 1 78.099 ? bmse000139 2 12 1 75.917 ? bmse000139 2 13 1 75.481 ? bmse000139 2 14 1 72.394 ? bmse000139 2 15 1 71.883 ? bmse000139 2 16 1 71.782 ? bmse000139 2 17 1 71.006 ? bmse000139 2 18 1 63.444 ? bmse000139 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 bmse000139 _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" ? 18115.9420289855 ? ? bmse000139 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000139 3 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000139 3 2 ? ? bmse000139 3 3 ? ? bmse000139 3 4 ? ? bmse000139 3 5 ? ? bmse000139 3 6 ? ? bmse000139 3 7 ? ? bmse000139 3 8 ? ? bmse000139 3 9 ? ? bmse000139 3 10 ? ? bmse000139 3 11 ? ? bmse000139 3 12 ? ? bmse000139 3 13 ? ? bmse000139 3 14 ? ? bmse000139 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 133.222 ? s bmse000139 3 2 1 132.082 ? ? bmse000139 3 3 1 130.508 ? ? bmse000139 3 4 1 105.556 ? ? bmse000139 3 5 1 104.149 ? ? bmse000139 3 6 1 78.606 ? ? bmse000139 3 7 1 78.295 ? ? bmse000139 3 8 1 78.183 ? ? bmse000139 3 9 1 78.084 ? ? bmse000139 3 10 1 75.902 ? ? bmse000139 3 11 1 75.46 ? ? bmse000139 3 12 1 72.372 ? ? bmse000139 3 13 1 71.864 ? ? bmse000139 3 14 1 71.765 ? ? bmse000139 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 bmse000139 _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" ? 18115.9420289855 ? ? bmse000139 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 ? ? bmse000139 4 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? ? bmse000139 4 2 ? ? bmse000139 4 3 ? ? bmse000139 4 4 ? ? bmse000139 4 5 ? ? bmse000139 4 6 ? ? bmse000139 4 7 ? ? bmse000139 4 8 ? ? bmse000139 4 9 ? ? bmse000139 4 10 ? ? bmse000139 4 11 ? ? bmse000139 4 12 ? ? bmse000139 4 13 ? ? bmse000139 4 14 ? ? bmse000139 4 15 ? ? bmse000139 4 16 ? ? bmse000139 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 1 133.222 ? positive ? s bmse000139 4 2 1 132.082 ? positive ? ? bmse000139 4 3 1 130.508 ? positive ? ? bmse000139 4 4 1 105.556 ? positive ? ? bmse000139 4 5 1 104.152 ? positive ? ? bmse000139 4 6 1 78.606 ? positive ? ? bmse000139 4 7 1 78.298 ? positive ? ? bmse000139 4 8 1 78.186 ? positive ? ? bmse000139 4 9 1 78.084 ? positive ? ? bmse000139 4 10 1 75.902 ? positive ? ? bmse000139 4 11 1 75.46 ? positive ? ? bmse000139 4 12 1 72.372 ? positive ? ? bmse000139 4 13 1 71.864 ? positive ? ? bmse000139 4 14 1 71.765 ? positive ? ? bmse000139 4 15 1 70.985 ? negative ? ? bmse000139 4 16 1 63.424 ? negative ? ? bmse000139 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 15 1 ? ? 70.985 ? ? ? 1 1 1 C6 ? bmse000139 4 15 1 ? ? 70.985 ? ? ? 1 1 1 C7 ? bmse000139 4 16 1 ? ? 63.424 ? ? ? 1 1 1 C6 ? bmse000139 4 16 1 ? ? 63.424 ? ? ? 1 1 1 C7 ? bmse000139 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000139 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details ? loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Sweep_width _Spectral_dim.Encoding_code _Spectral_dim.Encoded_source_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 "Full H" ? 4807.69230769231 ? ? bmse000139 5 2 C 13 "Full C" ? 9407.33772342427 ? ? bmse000139 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 ? ? bmse000139 5 3 $software_3 ? ? bmse000139 5 stop_ loop_ _Peak.ID _Peak.Figure_of_merit _Peak.Details _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 ? "1 bond" bmse000139 5 2 ? ? bmse000139 5 3 ? ? bmse000139 5 4 ? ? bmse000139 5 5 ? ? bmse000139 5 6 ? ? bmse000139 5 7 ? ? bmse000139 5 8 ? ? bmse000139 5 9 ? ? bmse000139 5 10 ? ? bmse000139 5 11 ? ? bmse000139 5 12 ? ? bmse000139 5 13 ? ? bmse000139 5 14 ? ? bmse000139 5 15 ? ? bmse000139 5 16 ? ? bmse000139 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Chem_shift_val_err _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.619 ? ? bmse000139 5 1 2 130.532 ? ? bmse000139 5 2 1 7.549 ? ? bmse000139 5 2 2 132.11 ? ? bmse000139 5 3 1 7.548 ? ? bmse000139 5 3 2 133.237 ? ? bmse000139 5 4 1 5.905 ? ? bmse000139 5 4 2 71.743 ? ? bmse000139 5 5 1 4.616 ? ? bmse000139 5 5 2 104.152 ? ? bmse000139 5 6 1 4.583 ? ? bmse000139 5 6 2 105.56 ? ? bmse000139 5 7 1 4.066 ? ? bmse000139 5 7 2 71 ? ? bmse000139 5 8 1 3.833 ? ? bmse000139 5 8 2 63.398 ? ? bmse000139 5 9 1 3.614 ? ? bmse000139 5 9 2 78.175 ? ? bmse000139 5 10 1 3.54 ? ? bmse000139 5 10 2 78.276 ? ? bmse000139 5 11 1 3.514 ? ? bmse000139 5 11 2 71.839 ? ? bmse000139 5 12 1 3.479 ? ? bmse000139 5 12 2 78.582 ? ? bmse000139 5 13 1 3.451 ? ? bmse000139 5 13 2 78.073 ? ? bmse000139 5 14 1 3.412 ? ? bmse000139 5 14 2 72.36 ? ? bmse000139 5 15 1 3.365 ? ? bmse000139 5 15 2 75.459 ? ? bmse000139 5 16 1 3.345 ? ? bmse000139 5 16 2 75.889 ? ? bmse000139 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Set_ID _Assigned_peak_chem_shift.Magnetization_linkage_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Figure_of_merit _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID _Assigned_peak_chem_shift.Atom_chem_shift_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 7 1 ? ? 4.066 ? ? ? 1 1 1 H38 ? bmse000139 5 7 1 ? ? 4.066 ? ? ? 1 1 1 H39 ? bmse000139 5 7 1 ? ? 4.066 ? ? ? 1 1 1 H40 ? bmse000139 5 7 1 ? ? 4.066 ? ? ? 1 1 1 H41 ? bmse000139 5 7 2 ? ? 71 ? ? ? 1 1 1 C6 ? bmse000139 5 7 2 ? ? 71 ? ? ? 1 1 1 C7 ? bmse000139 5 8 1 ? ? 3.833 ? ? ? 1 1 1 H38 ? bmse000139 5 8 1 ? ? 3.833 ? ? ? 1 1 1 H39 ? bmse000139 5 8 1 ? ? 3.833 ? ? ? 1 1 1 H40 ? bmse000139 5 8 1 ? ? 3.833 ? ? ? 1 1 1 H41 ? bmse000139 5 8 2 ? ? 63.398 ? ? ? 1 1 1 C6 ? bmse000139 5 8 2 ? ? 63.398 ? ? ? 1 1 1 C7 ? bmse000139 5 stop_ save_