data_bmse000608 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000608 _Entry.Title coniferin _Entry.Version_type update _Entry.Submission_date 2009-05-27 _Entry.Accession_date 2009-05-27 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2009-05-27 _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.DOI 10.13018/BMSE000608 _Entry.BMRB_internal_directory_name coniferin loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000608 2 Mark Anderson E. bmse000608 3 John Markley L. bmse000608 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 bmse000608 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000608 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 27 bmse000608 '1H chemical shifts' 29 bmse000608 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2009-05-27 2009-05-27 original BMRB 'Original spectra from MMC' bmse000608 2 . . 2009-06-09 2009-05-27 update Author 'Fixing Assembly and Entity saveframe' bmse000608 3 . . 2009-07-20 2009-05-27 update BMRB 'Updated the InChI string to match PubChem' bmse000608 4 . . 2010-03-18 2009-05-27 update Author 'updated data because of new referencing' bmse000608 5 . . 2010-10-08 2009-05-27 update BMRB 'Removed empty loops for database compliance' bmse000608 6 . . 2010-11-16 2009-05-27 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000608 7 . . 2011-04-04 2009-05-27 update BMRB 'Added Provenance tag to chem_comp' bmse000608 8 . . 2011-09-09 2009-05-27 update BMRB 'Brought up to date with latest Dictionary' bmse000608 9 . . 2011-09-20 2009-05-27 update BMRB 'Standardized Experiment_file data paths' bmse000608 10 . . 2011-10-14 2009-05-27 update BMRB 'Fixed erroneous data paths' bmse000608 11 . . 2011-12-14 2009-05-27 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000608 12 . . 2011-12-16 2009-05-27 update BMRB 'Standardized solvent' bmse000608 13 . . 2012-05-07 2009-05-27 update BMRB 'Updating transitions; fixed peak description' bmse000608 14 . . 2012-06-14 2009-05-27 update BMRB 'removed existing assignments, existing spectral peaks' bmse000608 15 . . 2012-06-14 2009-05-27 update BMRB 'Updating transitions; fixed peak description' bmse000608 16 . . 2012-07-24 2009-05-27 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000608 17 . . 2012-09-13 2009-05-27 update BMRB 'Added PubChem SID 85165376 to database loop' bmse000608 18 . . 2012-10-17 2009-05-27 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000608 19 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000608 20 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000608 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000608 _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 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Wheeler D. L. bmse000608 1 2 T. Barrett T. ? bmse000608 1 3 D. Benson D. A. bmse000608 1 4 S. Bryant S. H. bmse000608 1 5 K. Canese K. ? bmse000608 1 6 V. Chetvenin V. ? bmse000608 1 7 D. Church D. M. bmse000608 1 8 M. DiCuccio M. ? bmse000608 1 9 R. Edgar R. ? bmse000608 1 10 S. Federhen S. ? bmse000608 1 11 L. Geer L. Y. bmse000608 1 12 W. Helmberg W. ? bmse000608 1 13 Y. Kapustin Y. ? bmse000608 1 14 D. Kenton D. L. bmse000608 1 15 O. Khovayko O. ? bmse000608 1 16 D. Lipman D. J. bmse000608 1 17 T. Madden T. L. bmse000608 1 18 D. Maglott D. R. bmse000608 1 19 J. Ostell J. ? bmse000608 1 20 K. Pruitt K. D. bmse000608 1 21 G. Schuler G. D. bmse000608 1 22 L. Schriml L. M. bmse000608 1 23 E. Sequeira E. ? bmse000608 1 24 S. Sherry S. T. bmse000608 1 25 K. Sirotkin K. ? bmse000608 1 26 A. Souvorov A. ? bmse000608 1 27 G. Starchenko G. ? bmse000608 1 28 T. Suzek T. O. bmse000608 1 29 R. Tatusov R. ? bmse000608 1 30 T. Tatusova T. A. bmse000608 1 31 L. Bagner L. ? bmse000608 1 32 E. Yaschenko E. ? bmse000608 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000608 _Assembly.ID 1 _Assembly.Name coniferin _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _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.Entry_ID _Entity_assembly.Assembly_ID 1 coniferin 1 $coniferin yes native no no bmse000608 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_coniferin _Entity.Sf_category entity _Entity.Sf_framecode coniferin _Entity.Entry_ID bmse000608 _Entity.ID 1 _Entity.Name coniferin _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 bmse000608 1 stop_ save_ #################### # Natural source # #################### 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 bmse000608 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _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.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $coniferin n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000608 1 stop_ save_ ######################### # Experimental source # ######################### 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 bmse000608 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Production_method _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $coniferin 'chemical synthesis' bmse000608 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1 _Chem_comp.Entry_ID bmse000608 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name coniferin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000608 _Chem_comp.InChI_code InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C16 H22 O8' _Chem_comp.Formula_weight 342.34108 _Chem_comp.Formula_mono_iso_wt_nat 342.131467683 _Chem_comp.Formula_mono_iso_wt_13C 358.1851450878 _Chem_comp.Formula_mono_iso_wt_15N 342.131467683 _Chem_comp.Formula_mono_iso_wt_13C_15N 358.1851450878 _Chem_comp.Image_file_name bmse000608.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000608.mol _Chem_comp.Struct_file_format mol loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'coniferyl alcohol-4-O-beta-D-glucopyranoside' synonym bmse000608 1 '4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenyl beta-D-glucopyranoside' synonym bmse000608 1 coniferin synonym bmse000608 1 'Coniferyl alcohol beta-D-glucoside' synonym bmse000608 1 Coniferin synonym bmse000608 1 'beta-D-Glucopyranoside, 4-(3-hydroxy-1-propenyl)-2-methoxyphenyl (VAN)' synonym bmse000608 1 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID ; InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1 ; INCHI na na bmse000608 1 InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1 INCHI ALATIS 3.003 bmse000608 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,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]oxane-3,4,5-triol ; PUBCHEM_IUPAC_NAME bmse000608 1 ; (2S,3R,4S,5S,6R)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxy-phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000608 1 ; (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxy-phenoxy]tetrahydropyran-3,4,5-triol ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000608 1 ; (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenoxy]tetrahydropyran-3,4,5-triol ; PUBCHEM_IUPAC_CAS_NAME bmse000608 1 ; (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2-methoxy-phenoxy]oxane-3,4,5-triol ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000608 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical COC1=C(C=CC(=C1)C=CCO)OC2C(C(C(C(O2)CO)O)O)O bmse000608 1 isomeric COC1=C(C=CC(=C1)/C=C/CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O bmse000608 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID O24 O 5.1350 -1.6550 1 bmse000608 1 O23 O 6.8671 -1.6550 2 bmse000608 1 O20 O 5.1350 -4.6550 3 bmse000608 1 O19 O 3.4030 -3.6550 4 bmse000608 1 O21 O 6.8671 -3.6550 5 bmse000608 1 O18 O 2.5369 -2.1550 6 bmse000608 1 O22 O 8.5991 -0.6550 7 bmse000608 1 O17 O 8.5991 4.3450 8 bmse000608 1 C14 C 5.1350 -3.6550 9 bmse000608 1 C13 C 4.2690 -3.1550 10 bmse000608 1 C15 C 6.0010 -3.1550 11 bmse000608 1 C12 C 4.2690 -2.1550 12 bmse000608 1 C16 C 6.0010 -2.1550 13 bmse000608 1 C8 C 3.4030 -1.6550 14 bmse000608 1 C10 C 6.8671 -0.6550 15 bmse000608 1 C11 C 7.7331 -0.1550 16 bmse000608 1 C5 C 6.0010 -0.1550 17 bmse000608 1 C7 C 7.7331 0.8450 18 bmse000608 1 C4 C 6.0010 0.8450 19 bmse000608 1 C9 C 6.8671 1.3450 20 bmse000608 1 C3 C 6.8671 2.3450 21 bmse000608 1 C1 C 9.4651 -0.1550 22 bmse000608 1 C2 C 7.7331 2.8450 23 bmse000608 1 C6 C 7.7331 3.8450 24 bmse000608 1 H39 H 5.6719 -3.9650 25 bmse000608 1 H38 H 4.2690 -3.7750 26 bmse000608 1 H40 H 6.5380 -2.8450 27 bmse000608 1 H37 H 4.2690 -1.5350 28 bmse000608 1 H41 H 6.5380 -2.4650 29 bmse000608 1 H35 H 3.8015 -1.1801 30 bmse000608 1 H36 H 3.0044 -1.1801 31 bmse000608 1 H45 H 4.5981 -4.9650 32 bmse000608 1 H44 H 3.4030 -4.2750 33 bmse000608 1 H46 H 6.8671 -4.2750 34 bmse000608 1 H43 H 2.0000 -1.8450 35 bmse000608 1 H31 H 5.4641 -0.4650 36 bmse000608 1 H34 H 8.2700 1.1550 37 bmse000608 1 H30 H 5.4641 1.1550 38 bmse000608 1 H29 H 6.3301 2.6550 39 bmse000608 1 H26 H 9.7751 -0.6919 40 bmse000608 1 H27 H 10.0021 0.1550 41 bmse000608 1 H25 H 9.1551 0.3819 42 bmse000608 1 H28 H 8.2700 2.5350 43 bmse000608 1 H32 H 7.5210 4.4276 44 bmse000608 1 H33 H 7.1225 3.7373 45 bmse000608 1 H42 H 8.5991 4.9650 46 bmse000608 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O24 O1 BMRB bmse000608 1 O23 O2 BMRB bmse000608 1 O20 O3 BMRB bmse000608 1 O19 O4 BMRB bmse000608 1 O21 O5 BMRB bmse000608 1 O18 O6 BMRB bmse000608 1 O22 O7 BMRB bmse000608 1 O17 O8 BMRB bmse000608 1 C14 C9 BMRB bmse000608 1 C13 C10 BMRB bmse000608 1 C15 C11 BMRB bmse000608 1 C12 C12 BMRB bmse000608 1 C16 C13 BMRB bmse000608 1 C8 C14 BMRB bmse000608 1 C10 C15 BMRB bmse000608 1 C11 C16 BMRB bmse000608 1 C5 C17 BMRB bmse000608 1 C7 C18 BMRB bmse000608 1 C4 C19 BMRB bmse000608 1 C9 C20 BMRB bmse000608 1 C3 C21 BMRB bmse000608 1 C1 C22 BMRB bmse000608 1 C2 C23 BMRB bmse000608 1 C6 C24 BMRB bmse000608 1 H39 H25 BMRB bmse000608 1 H38 H26 BMRB bmse000608 1 H40 H27 BMRB bmse000608 1 H37 H28 BMRB bmse000608 1 H41 H29 BMRB bmse000608 1 H35 H30 BMRB bmse000608 1 H36 H31 BMRB bmse000608 1 H45 H32 BMRB bmse000608 1 H44 H33 BMRB bmse000608 1 H46 H34 BMRB bmse000608 1 H43 H35 BMRB bmse000608 1 H31 H36 BMRB bmse000608 1 H34 H37 BMRB bmse000608 1 H30 H38 BMRB bmse000608 1 H29 H39 BMRB bmse000608 1 H26 H40 BMRB bmse000608 1 H27 H41 BMRB bmse000608 1 H25 H42 BMRB bmse000608 1 H28 H43 BMRB bmse000608 1 H32 H44 BMRB bmse000608 1 H33 H45 BMRB bmse000608 1 H42 H46 BMRB bmse000608 1 O24 O24 ALATIS bmse000608 1 O23 O23 ALATIS bmse000608 1 O20 O20 ALATIS bmse000608 1 O19 O19 ALATIS bmse000608 1 O21 O21 ALATIS bmse000608 1 O18 O18 ALATIS bmse000608 1 O22 O22 ALATIS bmse000608 1 O17 O17 ALATIS bmse000608 1 C14 C14 ALATIS bmse000608 1 C13 C13 ALATIS bmse000608 1 C15 C15 ALATIS bmse000608 1 C12 C12 ALATIS bmse000608 1 C16 C16 ALATIS bmse000608 1 C8 C8 ALATIS bmse000608 1 C10 C10 ALATIS bmse000608 1 C11 C11 ALATIS bmse000608 1 C5 C5 ALATIS bmse000608 1 C7 C7 ALATIS bmse000608 1 C4 C4 ALATIS bmse000608 1 C9 C9 ALATIS bmse000608 1 C3 C3 ALATIS bmse000608 1 C1 C1 ALATIS bmse000608 1 C2 C2 ALATIS bmse000608 1 C6 C6 ALATIS bmse000608 1 H39 H39 ALATIS bmse000608 1 H38 H38 ALATIS bmse000608 1 H40 H40 ALATIS bmse000608 1 H37 H37 ALATIS bmse000608 1 H41 H41 ALATIS bmse000608 1 H35 H35 ALATIS bmse000608 1 H36 H36 ALATIS bmse000608 1 H45 H45 ALATIS bmse000608 1 H44 H44 ALATIS bmse000608 1 H46 H46 ALATIS bmse000608 1 H43 H43 ALATIS bmse000608 1 H31 H31 ALATIS bmse000608 1 H34 H34 ALATIS bmse000608 1 H30 H30 ALATIS bmse000608 1 H29 H29 ALATIS bmse000608 1 H26 H26 ALATIS bmse000608 1 H27 H27 ALATIS bmse000608 1 H25 H25 ALATIS bmse000608 1 H28 H28 ALATIS bmse000608 1 H32 H32 ALATIS bmse000608 1 H33 H33 ALATIS bmse000608 1 H42 H42 ALATIS bmse000608 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O24 C12 bmse000608 1 2 covalent SING O24 C16 bmse000608 1 3 covalent SING C16 O23 bmse000608 1 4 covalent SING O23 C10 bmse000608 1 5 covalent SING C14 O20 bmse000608 1 6 covalent SING O20 H45 bmse000608 1 7 covalent SING C13 O19 bmse000608 1 8 covalent SING O19 H44 bmse000608 1 9 covalent SING C15 O21 bmse000608 1 10 covalent SING O21 H46 bmse000608 1 11 covalent SING O18 C8 bmse000608 1 12 covalent SING O18 H43 bmse000608 1 13 covalent SING O22 C11 bmse000608 1 14 covalent SING O22 C1 bmse000608 1 15 covalent SING O17 C6 bmse000608 1 16 covalent SING O17 H42 bmse000608 1 17 covalent SING C14 C13 bmse000608 1 18 covalent SING C14 C15 bmse000608 1 19 covalent SING C14 H39 bmse000608 1 20 covalent SING C13 C12 bmse000608 1 21 covalent SING C13 H38 bmse000608 1 22 covalent SING C15 C16 bmse000608 1 23 covalent SING C15 H40 bmse000608 1 24 covalent SING C12 C8 bmse000608 1 25 covalent SING C12 H37 bmse000608 1 26 covalent SING C16 H41 bmse000608 1 27 covalent SING C8 H35 bmse000608 1 28 covalent SING C8 H36 bmse000608 1 29 covalent DOUB C10 C11 bmse000608 1 30 covalent SING C10 C5 bmse000608 1 31 covalent SING C11 C7 bmse000608 1 32 covalent DOUB C5 C4 bmse000608 1 33 covalent SING C5 H31 bmse000608 1 34 covalent DOUB C7 C9 bmse000608 1 35 covalent SING C7 H34 bmse000608 1 36 covalent SING C4 C9 bmse000608 1 37 covalent SING C4 H30 bmse000608 1 38 covalent SING C9 C3 bmse000608 1 39 covalent DOUB C3 C2 bmse000608 1 40 covalent SING C3 H29 bmse000608 1 41 covalent SING C1 H26 bmse000608 1 42 covalent SING C1 H27 bmse000608 1 43 covalent SING C1 H25 bmse000608 1 44 covalent SING C2 C6 bmse000608 1 45 covalent SING C2 H28 bmse000608 1 46 covalent SING C6 H32 bmse000608 1 47 covalent SING C6 H33 bmse000608 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_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 85165376 sid coniferin 'matching entry' bmse000608 1 no PubChem 5280372 cid coniferin 'matching entry' bmse000608 1 no PubChem 4023 sid coniferin 'matching entry' bmse000608 1 no PubChem 8144693 sid coniferin 'matching entry' bmse000608 1 no PubChem 50124621 sid coniferin 'matching entry' bmse000608 1 no PubChem 215411 sid coniferin 'matching entry' bmse000608 1 no PubChem 57390315 sid coniferin 'matching entry' bmse000608 1 no 'CAS Registry' 531-29-3 'registry number' coniferin 'matching entry' bmse000608 1 no ChEBI CHEBI:16220 ? coniferin 'matching entry' bmse000608 1 no KEGG C00761 'compound ID' coniferin 'matching entry' bmse000608 1 no BioCyc CPD-1777 ? coniferin 'matching entry' bmse000608 1 no NCGC NCGC00179896-01 ? coniferin 'matching entry' bmse000608 1 no ChemIDplus 000531293 ? coniferin 'matching entry' bmse000608 1 yes MMCD cq_00512 ? coniferin 'matching entry' bmse000608 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 bmse000608 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000608 _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.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 coniferin 'natural abundance' 1 $coniferin Solute Saturated 1 'John Ralph Lab' coniferin n/a bmse000608 1 2 DMSO '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse000608 1 3 TMS ? 1 ? Reference 0.01 % ? ? ? bmse000608 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID bmse000608 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse000608 1 temperature 298 K bmse000608 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000608 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000608 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000608 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000608 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000608 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000608 2 Processing bmse000608 2 'Data analysis' bmse000608 2 'Peak picking' bmse000608 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000608 _Software.ID 3 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000608 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000608 3 Processing bmse000608 3 'Data analysis' bmse000608 3 'Peak picking' bmse000608 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000608 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000608 _Experiment_list.ID 1 loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _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.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000608 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000608 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000608 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000608 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000608 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000608 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000608 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000608 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Name _Experiment_file.Type _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000608 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000608 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000608 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000608 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000608 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000608 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000608 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000608 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000608 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000608 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000608 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000608 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000608 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000608 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000608 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000608 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ 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 bmse000608 _Chem_shift_reference.ID 1 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.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000608 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 0.251450200 bmse000608 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 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) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 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 bmse000608 _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 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 bmse000608 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000608 1 3 '1D 13C' 1 $sample_1 bmse000608 1 4 '1D DEPT90' 1 $sample_1 bmse000608 1 5 '1D DEPT135' 1 $sample_1 bmse000608 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000608 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000608 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000608 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_3 bmse000608 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.Ambiguity_code _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C14 C 13 77.013 4 C9 bmse000608 1 2 1 1 1 C14 C 13 76.85 4 C9 bmse000608 1 3 1 1 1 C14 C 13 69.629 4 C9 bmse000608 1 4 1 1 1 C13 C 13 77.013 4 C10 bmse000608 1 5 1 1 1 C13 C 13 76.85 4 C10 bmse000608 1 6 1 1 1 C13 C 13 69.629 4 C10 bmse000608 1 7 1 1 1 C15 C 13 73.185 1 C11 bmse000608 1 8 1 1 1 C12 C 13 77.013 4 C12 bmse000608 1 9 1 1 1 C12 C 13 76.85 4 C12 bmse000608 1 10 1 1 1 C12 C 13 69.629 4 C12 bmse000608 1 11 1 1 1 C16 C 13 99.958 1 C13 bmse000608 1 12 1 1 1 C8 C 13 61.586 4 C14 bmse000608 1 13 1 1 1 C8 C 13 60.636 4 C14 bmse000608 1 14 1 1 1 C10 C 13 145.966 1 C15 bmse000608 1 15 1 1 1 C11 C 13 148.998 1 C16 bmse000608 1 16 1 1 1 C5 C 13 115.177 1 C17 bmse000608 1 17 1 1 1 C7 C 13 109.795 1 C18 bmse000608 1 18 1 1 1 C4 C 13 118.995 1 C19 bmse000608 1 19 1 1 1 C9 C 13 130.961 1 C20 bmse000608 1 20 1 1 1 C3 C 13 128.978 4 C21 bmse000608 1 21 1 1 1 C3 C 13 128.384 4 C21 bmse000608 1 22 1 1 1 C1 C 13 55.599 1 C22 bmse000608 1 23 1 1 1 C1 C 13 55.588 1 C22 bmse000608 1 24 1 1 1 C2 C 13 128.978 4 C23 bmse000608 1 25 1 1 1 C2 C 13 128.384 4 C23 bmse000608 1 26 1 1 1 C6 C 13 61.586 4 C24 bmse000608 1 27 1 1 1 C6 C 13 60.636 4 C24 bmse000608 1 28 1 1 1 H39 H 1 3.267 ? H25 bmse000608 1 29 1 1 1 H39 H 1 3.156 ? H25 bmse000608 1 30 1 1 1 H38 H 1 3.267 ? H26 bmse000608 1 31 1 1 1 H38 H 1 3.156 ? H26 bmse000608 1 32 1 1 1 H37 H 1 3.267 ? H28 bmse000608 1 33 1 1 1 H37 H 1 3.156 ? H28 bmse000608 1 34 1 1 1 H41 H 1 4.885 ? H29 bmse000608 1 35 1 1 1 H35 H 1 4.094 ? H30 bmse000608 1 36 1 1 1 H35 H 1 3.661 ? H30 bmse000608 1 37 1 1 1 H35 H 1 3.444 ? H30 bmse000608 1 38 1 1 1 H36 H 1 4.094 ? H31 bmse000608 1 39 1 1 1 H36 H 1 3.661 ? H31 bmse000608 1 40 1 1 1 H36 H 1 3.444 ? H31 bmse000608 1 41 1 1 1 H31 H 1 7.013 ? H36 bmse000608 1 42 1 1 1 H34 H 1 7.058 ? H37 bmse000608 1 43 1 1 1 H30 H 1 6.889 ? H38 bmse000608 1 44 1 1 1 H29 H 1 6.468 ? H39 bmse000608 1 45 1 1 1 H29 H 1 6.281 ? H39 bmse000608 1 46 1 1 1 H26 H 1 3.781 ? H40 bmse000608 1 47 1 1 1 H27 H 1 3.781 ? H41 bmse000608 1 48 1 1 1 H25 H 1 3.781 ? H42 bmse000608 1 49 1 1 1 H28 H 1 6.468 ? H43 bmse000608 1 50 1 1 1 H28 H 1 6.281 ? H43 bmse000608 1 51 1 1 1 H32 H 1 4.094 ? H44 bmse000608 1 52 1 1 1 H32 H 1 3.661 ? H44 bmse000608 1 53 1 1 1 H32 H 1 3.444 ? H44 bmse000608 1 54 1 1 1 H33 H 1 4.094 ? H45 bmse000608 1 55 1 1 1 H33 H 1 3.661 ? H45 bmse000608 1 56 1 1 1 H33 H 1 3.444 ? H45 bmse000608 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 bmse000608 1 1 4 bmse000608 1 1 8 bmse000608 1 2 2 bmse000608 1 2 5 bmse000608 1 2 9 bmse000608 1 3 3 bmse000608 1 3 6 bmse000608 1 3 10 bmse000608 1 4 12 bmse000608 1 4 26 bmse000608 1 5 13 bmse000608 1 5 27 bmse000608 1 6 20 bmse000608 1 6 24 bmse000608 1 7 21 bmse000608 1 7 25 bmse000608 1 8 28 bmse000608 1 8 30 bmse000608 1 8 32 bmse000608 1 9 29 bmse000608 1 9 31 bmse000608 1 9 33 bmse000608 1 10 34 bmse000608 1 11 35 bmse000608 1 11 38 bmse000608 1 11 51 bmse000608 1 11 54 bmse000608 1 12 36 bmse000608 1 12 39 bmse000608 1 12 52 bmse000608 1 12 55 bmse000608 1 13 37 bmse000608 1 13 40 bmse000608 1 13 53 bmse000608 1 13 56 bmse000608 1 14 41 bmse000608 1 15 42 bmse000608 1 16 43 bmse000608 1 17 44 bmse000608 1 17 49 bmse000608 1 18 45 bmse000608 1 18 50 bmse000608 1 19 46 bmse000608 1 19 47 bmse000608 1 19 48 bmse000608 1 stop_ save_ ######################### # Spectral peak lists # ######################### 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 bmse000608 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 7002.80112044818 bmse000608 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000608 1 3 $software_3 bmse000608 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000608 1 2 bmse000608 1 3 bmse000608 1 4 bmse000608 1 5 bmse000608 1 6 bmse000608 1 7 bmse000608 1 8 bmse000608 1 9 bmse000608 1 10 bmse000608 1 11 bmse000608 1 12 bmse000608 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 bmse000608 1 2 1 0.5 integration bmse000608 1 3 1 0.5 integration bmse000608 1 4 1 0.5 integration bmse000608 1 5 1 0.5 integration bmse000608 1 6 1 0.5 integration bmse000608 1 7 1 0.5 integration bmse000608 1 8 3 0.5 integration bmse000608 1 9 1 0.5 integration bmse000608 1 10 1 0.5 integration bmse000608 1 11 3.4 ? integration bmse000608 1 12 1 0.5 integration bmse000608 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.058 ? bmse000608 1 2 1 7.013 d bmse000608 1 3 1 6.889 m bmse000608 1 4 1 6.468 d bmse000608 1 5 1 6.281 m bmse000608 1 6 1 4.885 d bmse000608 1 7 1 4.094 t bmse000608 1 8 1 3.781 s bmse000608 1 9 1 3.661 m bmse000608 1 10 1 3.444 qn bmse000608 1 11 1 3.267 m bmse000608 1 12 1 3.156 m bmse000608 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.058 1 1 1 1 H34 bmse000608 1 2 1 7.013 1 1 1 1 H31 bmse000608 1 3 1 6.889 1 1 1 1 H30 bmse000608 1 4 1 6.468 1 1 1 1 H29 bmse000608 1 4 1 6.468 1 1 1 1 H28 bmse000608 1 5 1 6.281 1 1 1 1 H29 bmse000608 1 5 1 6.281 1 1 1 1 H28 bmse000608 1 6 1 4.885 1 1 1 1 H41 bmse000608 1 7 1 4.094 1 1 1 1 H35 bmse000608 1 7 1 4.094 1 1 1 1 H36 bmse000608 1 7 1 4.094 1 1 1 1 H32 bmse000608 1 7 1 4.094 1 1 1 1 H33 bmse000608 1 8 1 3.781 1 1 1 1 H26 bmse000608 1 8 1 3.781 1 1 1 1 H27 bmse000608 1 8 1 3.781 1 1 1 1 H25 bmse000608 1 9 1 3.661 1 1 1 1 H35 bmse000608 1 9 1 3.661 1 1 1 1 H36 bmse000608 1 9 1 3.661 1 1 1 1 H32 bmse000608 1 9 1 3.661 1 1 1 1 H33 bmse000608 1 10 1 3.444 1 1 1 1 H35 bmse000608 1 10 1 3.444 1 1 1 1 H36 bmse000608 1 10 1 3.444 1 1 1 1 H32 bmse000608 1 10 1 3.444 1 1 1 1 H33 bmse000608 1 11 1 3.267 1 1 1 1 H39 bmse000608 1 11 1 3.267 1 1 1 1 H38 bmse000608 1 11 1 3.267 1 1 1 1 H37 bmse000608 1 12 1 3.156 1 1 1 1 H39 bmse000608 1 12 1 3.156 1 1 1 1 H38 bmse000608 1 12 1 3.156 1 1 1 1 H37 bmse000608 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000608 1 2 bmse000608 1 3 bmse000608 1 4 bmse000608 1 5 bmse000608 1 6 bmse000608 1 7 bmse000608 1 8 bmse000608 1 9 bmse000608 1 10 bmse000608 1 11 bmse000608 1 12 bmse000608 1 13 bmse000608 1 14 bmse000608 1 15 bmse000608 1 16 bmse000608 1 17 bmse000608 1 18 bmse000608 1 19 bmse000608 1 20 bmse000608 1 21 bmse000608 1 22 bmse000608 1 23 bmse000608 1 24 bmse000608 1 25 bmse000608 1 26 bmse000608 1 27 bmse000608 1 28 bmse000608 1 29 bmse000608 1 30 bmse000608 1 31 bmse000608 1 32 bmse000608 1 33 bmse000608 1 34 bmse000608 1 35 bmse000608 1 36 bmse000608 1 37 bmse000608 1 38 bmse000608 1 39 bmse000608 1 40 bmse000608 1 41 bmse000608 1 42 bmse000608 1 43 bmse000608 1 44 bmse000608 1 45 bmse000608 1 46 bmse000608 1 47 bmse000608 1 48 bmse000608 1 49 bmse000608 1 50 bmse000608 1 51 bmse000608 1 52 bmse000608 1 53 bmse000608 1 54 bmse000608 1 55 bmse000608 1 56 bmse000608 1 57 bmse000608 1 58 bmse000608 1 59 bmse000608 1 60 bmse000608 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 2.14 Height bmse000608 1 2 2.20 Height bmse000608 1 3 1.65 Height bmse000608 1 4 2.13 Height bmse000608 1 5 1.20 Height bmse000608 1 6 1.17 Height bmse000608 1 7 0.98 Height bmse000608 1 8 0.93 Height bmse000608 1 9 0.91 Height bmse000608 1 10 1.31 Height bmse000608 1 11 0.59 Height bmse000608 1 12 1.21 Height bmse000608 1 13 0.60 Height bmse000608 1 14 0.43 Height bmse000608 1 15 0.88 Height bmse000608 1 16 0.45 Height bmse000608 1 17 1.56 Height bmse000608 1 18 1.64 Height bmse000608 1 19 1.52 Height bmse000608 1 20 1.56 Height bmse000608 1 21 1.87 Height bmse000608 1 22 1.92 Height bmse000608 1 23 0.98 Height bmse000608 1 24 1.00 Height bmse000608 1 25 0.50 Height bmse000608 1 26 1.05 Height bmse000608 1 27 0.56 Height bmse000608 1 28 0.59 Height bmse000608 1 29 1.03 Height bmse000608 1 30 0.63 Height bmse000608 1 31 1.32 Height bmse000608 1 32 2.35 Height bmse000608 1 33 2.33 Height bmse000608 1 34 1.36 Height bmse000608 1 35 11.87 Height bmse000608 1 36 0.52 Height bmse000608 1 37 0.52 Height bmse000608 1 38 0.57 Height bmse000608 1 39 0.69 Height bmse000608 1 40 0.65 Height bmse000608 1 41 0.66 Height bmse000608 1 42 0.83 Height bmse000608 1 43 0.92 Height bmse000608 1 44 0.74 Height bmse000608 1 45 15.00 Height bmse000608 1 46 0.66 Height bmse000608 1 47 0.66 Height bmse000608 1 48 0.62 Height bmse000608 1 49 0.84 Height bmse000608 1 50 0.86 Height bmse000608 1 51 0.79 Height bmse000608 1 52 0.74 Height bmse000608 1 53 0.86 Height bmse000608 1 54 1.38 Height bmse000608 1 55 1.77 Height bmse000608 1 56 1.65 Height bmse000608 1 57 0.94 Height bmse000608 1 58 0.60 Height bmse000608 1 59 0.69 Height bmse000608 1 60 0.65 Height bmse000608 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.0590 bmse000608 1 2 1 7.0556 bmse000608 1 3 1 7.0225 bmse000608 1 4 1 7.0057 bmse000608 1 5 1 6.8986 bmse000608 1 6 1 6.8951 bmse000608 1 7 1 6.8818 bmse000608 1 8 1 6.8783 bmse000608 1 9 1 6.4840 bmse000608 1 10 1 6.4521 bmse000608 1 11 1 6.3068 bmse000608 1 12 1 6.2964 bmse000608 1 13 1 6.2860 bmse000608 1 14 1 6.2750 bmse000608 1 15 1 6.2646 bmse000608 1 16 1 6.2542 bmse000608 1 17 1 5.2162 bmse000608 1 18 1 5.2061 bmse000608 1 19 1 5.0684 bmse000608 1 20 1 5.0593 bmse000608 1 21 1 5.0029 bmse000608 1 22 1 4.9924 bmse000608 1 23 1 4.8934 bmse000608 1 24 1 4.8789 bmse000608 1 25 1 4.8225 bmse000608 1 26 1 4.8115 bmse000608 1 27 1 4.8006 bmse000608 1 28 1 4.5354 bmse000608 1 29 1 4.5235 bmse000608 1 30 1 4.5124 bmse000608 1 31 1 4.1028 bmse000608 1 32 1 4.0948 bmse000608 1 33 1 4.0924 bmse000608 1 34 1 4.0843 bmse000608 1 35 1 3.7808 bmse000608 1 36 1 3.6765 bmse000608 1 37 1 3.6698 bmse000608 1 38 1 3.6660 bmse000608 1 39 1 3.6564 bmse000608 1 40 1 3.6529 bmse000608 1 41 1 3.6461 bmse000608 1 42 1 3.4561 bmse000608 1 43 1 3.4442 bmse000608 1 44 1 3.4326 bmse000608 1 45 1 3.3311 bmse000608 1 46 1 3.3062 bmse000608 1 47 1 3.3026 bmse000608 1 48 1 3.2949 bmse000608 1 49 1 3.2869 bmse000608 1 50 1 3.2831 bmse000608 1 51 1 3.2758 bmse000608 1 52 1 3.2719 bmse000608 1 53 1 3.2616 bmse000608 1 54 1 3.2510 bmse000608 1 55 1 3.2451 bmse000608 1 56 1 3.2407 bmse000608 1 57 1 3.2312 bmse000608 1 58 1 3.1639 bmse000608 1 59 1 3.1567 bmse000608 1 60 1 3.1456 bmse000608 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 bmse000608 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 30303.0303030303 bmse000608 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000608 2 3 $software_3 bmse000608 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000608 2 2 bmse000608 2 3 bmse000608 2 4 bmse000608 2 5 bmse000608 2 6 bmse000608 2 7 bmse000608 2 8 bmse000608 2 9 bmse000608 2 10 bmse000608 2 11 bmse000608 2 12 bmse000608 2 13 bmse000608 2 14 bmse000608 2 15 bmse000608 2 16 bmse000608 2 17 bmse000608 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 148.998 bmse000608 2 2 1 145.966 bmse000608 2 3 1 130.961 bmse000608 2 4 1 128.978 bmse000608 2 5 1 128.384 bmse000608 2 6 1 118.995 bmse000608 2 7 1 115.177 bmse000608 2 8 1 109.795 bmse000608 2 9 1 99.958 bmse000608 2 10 1 77.014 bmse000608 2 11 1 76.853 bmse000608 2 12 1 73.185 bmse000608 2 13 1 69.629 bmse000608 2 14 1 61.586 bmse000608 2 15 1 60.636 bmse000608 2 16 1 55.599 bmse000608 2 17 1 55.588 bmse000608 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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 1 148.998 1 1 1 1 C11 1 bmse000608 2 2 1 145.966 1 1 1 1 C10 1 bmse000608 2 3 1 130.961 1 1 1 1 C9 1 bmse000608 2 4 1 128.978 1 1 1 1 C3 4 bmse000608 2 4 1 128.978 1 1 1 1 C2 4 bmse000608 2 5 1 128.384 1 1 1 1 C3 4 bmse000608 2 5 1 128.384 1 1 1 1 C2 4 bmse000608 2 6 1 118.995 1 1 1 1 C4 1 bmse000608 2 7 1 115.177 1 1 1 1 C5 1 bmse000608 2 8 1 109.795 1 1 1 1 C7 1 bmse000608 2 9 1 99.958 1 1 1 1 C16 1 bmse000608 2 10 1 77.014 1 1 1 1 C13 4 bmse000608 2 10 1 77.014 1 1 1 1 C12 4 bmse000608 2 10 1 77.014 1 1 1 1 C14 4 bmse000608 2 11 1 76.853 1 1 1 1 C13 4 bmse000608 2 11 1 76.853 1 1 1 1 C12 4 bmse000608 2 11 1 76.853 1 1 1 1 C14 4 bmse000608 2 12 1 73.185 1 1 1 1 C15 1 bmse000608 2 13 1 69.629 1 1 1 1 C13 4 bmse000608 2 13 1 69.629 1 1 1 1 C12 4 bmse000608 2 13 1 69.629 1 1 1 1 C14 4 bmse000608 2 14 1 61.586 1 1 1 1 C8 4 bmse000608 2 14 1 61.586 1 1 1 1 C6 4 bmse000608 2 15 1 60.636 1 1 1 1 C8 4 bmse000608 2 15 1 60.636 1 1 1 1 C6 4 bmse000608 2 16 1 55.599 1 1 1 1 C1 1 bmse000608 2 17 1 55.588 1 1 1 1 C1 1 bmse000608 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000608 2 2 bmse000608 2 3 bmse000608 2 4 bmse000608 2 5 bmse000608 2 6 bmse000608 2 7 bmse000608 2 8 bmse000608 2 9 bmse000608 2 10 bmse000608 2 11 bmse000608 2 12 bmse000608 2 13 bmse000608 2 14 bmse000608 2 15 bmse000608 2 16 bmse000608 2 17 bmse000608 2 18 bmse000608 2 19 bmse000608 2 20 bmse000608 2 21 bmse000608 2 22 bmse000608 2 23 bmse000608 2 24 bmse000608 2 25 bmse000608 2 26 bmse000608 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.49 Height bmse000608 2 2 1.49 Height bmse000608 2 3 0.28 Height bmse000608 2 4 1.52 Height bmse000608 2 5 0.73 Height bmse000608 2 6 0.29 Height bmse000608 2 7 0.73 Height bmse000608 2 8 0.43 Height bmse000608 2 9 0.63 Height bmse000608 2 10 0.58 Height bmse000608 2 11 0.59 Height bmse000608 2 12 0.47 Height bmse000608 2 13 0.49 Height bmse000608 2 14 0.47 Height bmse000608 2 15 1.24 Height bmse000608 2 16 1.05 Height bmse000608 2 17 1.03 Height bmse000608 2 18 1.04 Height bmse000608 2 19 0.86 Height bmse000608 2 20 1.25 Height bmse000608 2 21 0.47 Height bmse000608 2 22 0.30 Height bmse000608 2 23 0.60 Height bmse000608 2 24 0.37 Height bmse000608 2 25 0.89 Height bmse000608 2 26 0.88 Height bmse000608 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 148.9980 bmse000608 2 2 1 145.9662 bmse000608 2 3 1 130.9698 bmse000608 2 4 1 130.9614 bmse000608 2 5 1 128.9781 bmse000608 2 6 1 128.9598 bmse000608 2 7 1 128.3843 bmse000608 2 8 1 119.0089 bmse000608 2 9 1 118.9950 bmse000608 2 10 1 115.1826 bmse000608 2 11 1 115.1771 bmse000608 2 12 1 109.8039 bmse000608 2 13 1 109.7952 bmse000608 2 14 1 109.7874 bmse000608 2 15 1 99.9577 bmse000608 2 16 1 77.0135 bmse000608 2 17 1 76.8525 bmse000608 2 18 1 73.1853 bmse000608 2 19 1 69.6293 bmse000608 2 20 1 61.5863 bmse000608 2 21 1 61.5771 bmse000608 2 22 1 61.5703 bmse000608 2 23 1 60.6357 bmse000608 2 24 1 60.6271 bmse000608 2 25 1 55.5992 bmse000608 2 26 1 55.5882 bmse000608 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 bmse000608 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000608 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000608 3 3 $software_3 bmse000608 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000608 3 2 bmse000608 3 3 bmse000608 3 4 bmse000608 3 5 bmse000608 3 6 bmse000608 3 7 bmse000608 3 8 bmse000608 3 9 bmse000608 3 10 bmse000608 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 128.977 bmse000608 3 2 1 128.393 bmse000608 3 3 1 119.003 bmse000608 3 4 1 115.176 bmse000608 3 5 1 109.793 bmse000608 3 6 1 99.959 bmse000608 3 7 1 77.019 bmse000608 3 8 1 76.859 bmse000608 3 9 1 73.189 bmse000608 3 10 1 69.633 bmse000608 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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 1 128.977 1 1 1 1 C3 4 bmse000608 3 1 1 128.977 1 1 1 1 C2 4 bmse000608 3 2 1 128.393 1 1 1 1 C3 4 bmse000608 3 2 1 128.393 1 1 1 1 C2 4 bmse000608 3 3 1 119.003 1 1 1 1 C4 1 bmse000608 3 4 1 115.176 1 1 1 1 C5 1 bmse000608 3 5 1 109.793 1 1 1 1 C7 1 bmse000608 3 6 1 99.959 1 1 1 1 C16 1 bmse000608 3 7 1 77.019 1 1 1 1 C13 4 bmse000608 3 7 1 77.019 1 1 1 1 C12 4 bmse000608 3 7 1 77.019 1 1 1 1 C14 4 bmse000608 3 8 1 76.859 1 1 1 1 C13 4 bmse000608 3 8 1 76.859 1 1 1 1 C12 4 bmse000608 3 8 1 76.859 1 1 1 1 C14 4 bmse000608 3 9 1 73.189 1 1 1 1 C15 1 bmse000608 3 10 1 69.633 1 1 1 1 C13 4 bmse000608 3 10 1 69.633 1 1 1 1 C12 4 bmse000608 3 10 1 69.633 1 1 1 1 C14 4 bmse000608 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 bmse000608 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000608 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 2 $software_2 bmse000608 4 3 $software_3 bmse000608 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000608 4 2 bmse000608 4 3 bmse000608 4 4 bmse000608 4 5 bmse000608 4 6 bmse000608 4 7 bmse000608 4 8 bmse000608 4 9 bmse000608 4 10 bmse000608 4 11 bmse000608 4 12 bmse000608 4 13 bmse000608 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 128.979 bmse000608 4 2 1 128.395 bmse000608 4 3 1 119.005 bmse000608 4 4 1 115.177 bmse000608 4 5 1 109.795 bmse000608 4 6 1 99.960 bmse000608 4 7 1 77.020 bmse000608 4 8 1 76.859 bmse000608 4 9 1 73.190 bmse000608 4 10 1 69.634 bmse000608 4 11 1 61.594 bmse000608 4 12 1 60.642 bmse000608 4 13 1 55.598 bmse000608 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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 1 128.979 1 1 1 1 C3 4 bmse000608 4 1 1 128.979 1 1 1 1 C2 4 bmse000608 4 2 1 128.395 1 1 1 1 C3 4 bmse000608 4 2 1 128.395 1 1 1 1 C2 4 bmse000608 4 3 1 119.005 1 1 1 1 C4 1 bmse000608 4 4 1 115.177 1 1 1 1 C5 1 bmse000608 4 5 1 109.795 1 1 1 1 C7 1 bmse000608 4 6 1 99.960 1 1 1 1 C16 1 bmse000608 4 7 1 77.020 1 1 1 1 C13 4 bmse000608 4 7 1 77.020 1 1 1 1 C12 4 bmse000608 4 7 1 77.020 1 1 1 1 C14 4 bmse000608 4 8 1 76.859 1 1 1 1 C13 4 bmse000608 4 8 1 76.859 1 1 1 1 C12 4 bmse000608 4 8 1 76.859 1 1 1 1 C14 4 bmse000608 4 9 1 73.190 1 1 1 1 C15 1 bmse000608 4 10 1 69.634 1 1 1 1 C13 4 bmse000608 4 10 1 69.634 1 1 1 1 C12 4 bmse000608 4 10 1 69.634 1 1 1 1 C14 4 bmse000608 4 11 1 61.594 1 1 1 1 C8 4 bmse000608 4 11 1 61.594 1 1 1 1 C6 4 bmse000608 4 12 1 60.642 1 1 1 1 C8 4 bmse000608 4 12 1 60.642 1 1 1 1 C6 4 bmse000608 4 13 1 55.598 1 1 1 1 C1 1 bmse000608 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 bmse000608 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6009.61538461538 bmse000608 5 2 C 13 'Full C' 25141.4204902577 bmse000608 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000608 5 3 $software_3 bmse000608 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000608 5 2 bmse000608 5 3 bmse000608 5 4 bmse000608 5 5 bmse000608 5 6 bmse000608 5 7 bmse000608 5 8 bmse000608 5 9 bmse000608 5 10 bmse000608 5 11 bmse000608 5 12 bmse000608 5 13 bmse000608 5 14 bmse000608 5 15 bmse000608 5 16 bmse000608 5 17 bmse000608 5 18 bmse000608 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 6.277 1JCH bmse000608 5 1 2 128.866 1JCH bmse000608 5 2 1 6.468 1JCH bmse000608 5 2 2 128.124 1JCH bmse000608 5 3 1 6.888 1JCH bmse000608 5 3 2 118.717 1JCH bmse000608 5 4 1 7.016 1JCH bmse000608 5 4 2 114.844 1JCH bmse000608 5 5 1 7.055 1JCH bmse000608 5 5 2 109.342 1JCH bmse000608 5 6 1 4.884 1JCH bmse000608 5 6 2 99.964 1JCH bmse000608 5 7 1 3.268 1JCH bmse000608 5 7 2 76.581 1JCH bmse000608 5 8 1 3.243 1JCH bmse000608 5 8 2 72.666 1JCH bmse000608 5 9 1 3.151 1JCH bmse000608 5 9 2 69.524 1JCH bmse000608 5 10 1 4.094 1JCH bmse000608 5 10 2 61.696 1JCH bmse000608 5 11 1 3.657 1JCH bmse000608 5 11 2 60.138 1JCH bmse000608 5 12 1 3.442 1JCH bmse000608 5 12 2 60.114 1JCH bmse000608 5 13 1 3.781 1JCH bmse000608 5 13 2 55.465 1JCH bmse000608 5 14 1 6.889 LR bmse000608 5 14 2 114.763 LR bmse000608 5 15 1 3.270 LR bmse000608 5 15 2 76.571 LR bmse000608 5 16 1 3.157 LR bmse000608 5 16 2 76.471 LR bmse000608 5 17 1 3.249 LR bmse000608 5 17 2 69.549 LR bmse000608 5 18 1 3.288 LR bmse000608 5 18 2 69.483 LR bmse000608 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 6.277 1 1 1 1 H29 bmse000608 5 1 1 6.277 1 1 1 1 H28 bmse000608 5 1 2 128.866 1 1 1 1 C3 bmse000608 5 1 2 128.866 1 1 1 1 C2 bmse000608 5 2 1 6.468 1 1 1 1 H29 bmse000608 5 2 1 6.468 1 1 1 1 H28 bmse000608 5 2 2 128.124 1 1 1 1 C3 bmse000608 5 2 2 128.124 1 1 1 1 C2 bmse000608 5 3 1 6.888 1 1 1 1 H30 bmse000608 5 3 2 118.717 1 1 1 1 C4 bmse000608 5 4 1 7.016 1 1 1 1 H31 bmse000608 5 4 2 114.844 1 1 1 1 C5 bmse000608 5 5 1 7.055 1 1 1 1 H34 bmse000608 5 5 2 109.342 1 1 1 1 C7 bmse000608 5 6 1 4.884 1 1 1 1 H41 bmse000608 5 6 2 99.964 1 1 1 1 C16 bmse000608 5 7 1 3.268 1 1 1 1 H39 bmse000608 5 7 1 3.268 1 1 1 1 H38 bmse000608 5 7 1 3.268 1 1 1 1 H37 bmse000608 5 7 2 76.581 1 1 1 1 C13 bmse000608 5 7 2 76.581 1 1 1 1 C12 bmse000608 5 7 2 76.581 1 1 1 1 C14 bmse000608 5 8 1 3.243 1 1 1 1 H40 bmse000608 5 8 2 72.666 1 1 1 1 C15 bmse000608 5 9 1 3.151 1 1 1 1 H39 bmse000608 5 9 1 3.151 1 1 1 1 H38 bmse000608 5 9 1 3.151 1 1 1 1 H37 bmse000608 5 9 2 69.524 1 1 1 1 C13 bmse000608 5 9 2 69.524 1 1 1 1 C12 bmse000608 5 9 2 69.524 1 1 1 1 C14 bmse000608 5 10 1 4.094 1 1 1 1 H35 bmse000608 5 10 1 4.094 1 1 1 1 H36 bmse000608 5 10 1 4.094 1 1 1 1 H32 bmse000608 5 10 1 4.094 1 1 1 1 H33 bmse000608 5 10 2 61.696 1 1 1 1 C8 bmse000608 5 10 2 61.696 1 1 1 1 C6 bmse000608 5 11 1 3.657 1 1 1 1 H35 bmse000608 5 11 1 3.657 1 1 1 1 H36 bmse000608 5 11 1 3.657 1 1 1 1 H32 bmse000608 5 11 1 3.657 1 1 1 1 H33 bmse000608 5 11 2 60.138 1 1 1 1 C8 bmse000608 5 11 2 60.138 1 1 1 1 C6 bmse000608 5 12 1 3.442 1 1 1 1 H35 bmse000608 5 12 1 3.442 1 1 1 1 H36 bmse000608 5 12 1 3.442 1 1 1 1 H32 bmse000608 5 12 1 3.442 1 1 1 1 H33 bmse000608 5 12 2 60.114 1 1 1 1 C8 bmse000608 5 12 2 60.114 1 1 1 1 C6 bmse000608 5 13 1 3.781 1 1 1 1 H26 bmse000608 5 13 1 3.781 1 1 1 1 H27 bmse000608 5 13 1 3.781 1 1 1 1 H25 bmse000608 5 13 2 55.465 1 1 1 1 C1 bmse000608 5 14 1 6.889 1 1 1 1 H30 bmse000608 5 14 2 114.763 1 1 1 1 C5 bmse000608 5 15 1 3.270 1 1 1 1 H39 bmse000608 5 15 1 3.270 1 1 1 1 H38 bmse000608 5 15 1 3.270 1 1 1 1 H37 bmse000608 5 15 2 76.571 1 1 1 1 C13 bmse000608 5 15 2 76.571 1 1 1 1 C12 bmse000608 5 15 2 76.571 1 1 1 1 C14 bmse000608 5 16 1 3.157 1 1 1 1 H39 bmse000608 5 16 1 3.157 1 1 1 1 H38 bmse000608 5 16 1 3.157 1 1 1 1 H37 bmse000608 5 16 2 76.471 1 1 1 1 C13 bmse000608 5 16 2 76.471 1 1 1 1 C12 bmse000608 5 16 2 76.471 1 1 1 1 C14 bmse000608 5 17 1 3.249 1 1 1 1 H40 bmse000608 5 17 2 69.549 1 1 1 1 C13 bmse000608 5 17 2 69.549 1 1 1 1 C12 bmse000608 5 17 2 69.549 1 1 1 1 C14 bmse000608 5 18 1 3.288 1 1 1 1 H39 bmse000608 5 18 1 3.288 1 1 1 1 H38 bmse000608 5 18 1 3.288 1 1 1 1 H37 bmse000608 5 18 2 69.483 1 1 1 1 C13 bmse000608 5 18 2 69.483 1 1 1 1 C12 bmse000608 5 18 2 69.483 1 1 1 1 C14 bmse000608 5 stop_ save_