data_bmse000613 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000613 _Entry.Title syringin _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/BMSE000613 _Entry.BMRB_internal_directory_name syringin loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000613 2 Mark Anderson E. bmse000613 3 John Markley L. bmse000613 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 bmse000613 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000613 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 17 bmse000613 '1H chemical shifts' 18 bmse000613 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' bmse000613 2 . . 2009-06-09 2009-05-27 update Author 'Fixing Assembly and Entity saveframe' bmse000613 3 . . 2009-07-20 2009-05-27 update BMRB 'Updated the InChI string to match PubChem' bmse000613 4 . . 2010-03-18 2009-05-27 update Author 'updated data because of new referencing' bmse000613 5 . . 2010-10-08 2009-05-27 update BMRB 'Removed empty loops for database compliance' bmse000613 6 . . 2010-11-16 2009-05-27 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000613 7 . . 2011-04-04 2009-05-27 update BMRB 'Added Provenance tag to chem_comp' bmse000613 8 . . 2011-09-09 2009-05-27 update BMRB 'Brought up to date with latest Dictionary' bmse000613 9 . . 2011-09-20 2009-05-27 update BMRB 'Standardized Experiment_file data paths' bmse000613 10 . . 2011-10-14 2009-05-27 update BMRB 'Fixed erroneous data paths' bmse000613 11 . . 2011-12-14 2009-05-27 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000613 12 . . 2011-12-16 2009-05-27 update BMRB 'Standardized solvent' bmse000613 13 . . 2012-04-25 2009-05-27 update BMRB 'Updating transitions; fixed peak description' bmse000613 14 . . 2012-05-07 2009-05-27 update BMRB 'removed existing spectral peaks' bmse000613 15 . . 2012-05-07 2009-05-27 update BMRB 'Updating transitions; fixed peak description' bmse000613 16 . . 2012-09-13 2009-05-27 update BMRB 'Added PubChem SID 85165381 to database loop' bmse000613 17 . . 2012-10-17 2009-05-27 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000613 18 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000613 19 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000613 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000613 _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. bmse000613 1 2 T. Barrett T. ? bmse000613 1 3 D. Benson D. A. bmse000613 1 4 S. Bryant S. H. bmse000613 1 5 K. Canese K. ? bmse000613 1 6 V. Chetvenin V. ? bmse000613 1 7 D. Church D. M. bmse000613 1 8 M. DiCuccio M. ? bmse000613 1 9 R. Edgar R. ? bmse000613 1 10 S. Federhen S. ? bmse000613 1 11 L. Geer L. Y. bmse000613 1 12 W. Helmberg W. ? bmse000613 1 13 Y. Kapustin Y. ? bmse000613 1 14 D. Kenton D. L. bmse000613 1 15 O. Khovayko O. ? bmse000613 1 16 D. Lipman D. J. bmse000613 1 17 T. Madden T. L. bmse000613 1 18 D. Maglott D. R. bmse000613 1 19 J. Ostell J. ? bmse000613 1 20 K. Pruitt K. D. bmse000613 1 21 G. Schuler G. D. bmse000613 1 22 L. Schriml L. M. bmse000613 1 23 E. Sequeira E. ? bmse000613 1 24 S. Sherry S. T. bmse000613 1 25 K. Sirotkin K. ? bmse000613 1 26 A. Souvorov A. ? bmse000613 1 27 G. Starchenko G. ? bmse000613 1 28 T. Suzek T. O. bmse000613 1 29 R. Tatusov R. ? bmse000613 1 30 T. Tatusova T. A. bmse000613 1 31 L. Bagner L. ? bmse000613 1 32 E. Yaschenko E. ? bmse000613 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000613 _Assembly.ID 1 _Assembly.Name syringin _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 syringin 1 $syringin yes native no no bmse000613 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_syringin _Entity.Sf_category entity _Entity.Sf_framecode syringin _Entity.Entry_ID bmse000613 _Entity.ID 1 _Entity.Name syringin _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 bmse000613 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 bmse000613 _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 $syringin n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000613 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 bmse000613 _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 $syringin 'chemical synthesis' bmse000613 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 bmse000613 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name syringin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000613 _Chem_comp.InChI_code InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C17 H24 O9' _Chem_comp.Formula_weight 372.36706 _Chem_comp.Formula_mono_iso_wt_nat 372.1420323693 _Chem_comp.Formula_mono_iso_wt_13C 389.1990646119 _Chem_comp.Formula_mono_iso_wt_15N 372.1420323693 _Chem_comp.Formula_mono_iso_wt_13C_15N 389.1990646119 _Chem_comp.Image_file_name bmse000613.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000613.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 Syringenin synonym bmse000613 1 'MAGNOLENIN A' synonym bmse000613 1 Syringin synonym bmse000613 1 Ligustrin synonym bmse000613 1 Syrigin synonym bmse000613 1 Methoxyconiferine synonym bmse000613 1 'Eleutheroside B' synonym bmse000613 1 '4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenyl beta-D-glucopyranoside' synonym bmse000613 1 Lilacin synonym bmse000613 1 beta-Terpineol synonym bmse000613 1 Syringoside synonym bmse000613 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/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1 ; INCHI na na bmse000613 1 InChI=1S/C17H24O9/c1-23-10-6-9(4-3-5-18)7-11(24-2)16(10)26-17-15(22)14(21)13(20)12(8-19)25-17/h3-4,6-7,12-15,17-22H,5,8H2,1-2H3/b4-3+/t12-,13-,14+,15-,17+/m1/s1 INCHI ALATIS 3.003 bmse000613 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]-2,6-dimethoxyphenoxy]oxane-3,4,5-triol ; PUBCHEM_IUPAC_NAME bmse000613 1 ; (2S,3R,4S,5S,6R)-2-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenoxy]-6-methylol-tetrahydropyran-3,4,5-triol ; PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000613 1 ; (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenoxy]tetrahydropyran-3,4,5-triol ; PUBCHEM_IUPAC_OPENEYE_NAME bmse000613 1 ; (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxyphenoxy]tetrahydropyran-3,4,5-triol ; PUBCHEM_IUPAC_CAS_NAME bmse000613 1 ; (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-[(E)-3-hydroxyprop-1-enyl]-2,6-dimethoxy-phenoxy]oxane-3,4,5-triol ; PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000613 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)OC)C=CCO bmse000613 1 isomeric COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC)/C=C/CO bmse000613 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 O25 O 5.1350 -1.6550 1 bmse000613 1 O26 O 6.8671 -1.6550 2 bmse000613 1 O21 O 5.1350 -4.6550 3 bmse000613 1 O20 O 3.4030 -3.6550 4 bmse000613 1 O22 O 6.8671 -3.6550 5 bmse000613 1 O19 O 2.5369 -2.1550 6 bmse000613 1 O23 O 8.5991 -0.6550 7 bmse000613 1 O24 O 5.1350 -0.6550 8 bmse000613 1 O18 O 8.5991 4.3450 9 bmse000613 1 C14 C 5.1350 -3.6550 10 bmse000613 1 C13 C 4.2690 -3.1550 11 bmse000613 1 C15 C 6.0010 -3.1550 12 bmse000613 1 C12 C 4.2690 -2.1550 13 bmse000613 1 C17 C 6.0010 -2.1550 14 bmse000613 1 C8 C 3.4030 -1.6550 15 bmse000613 1 C16 C 6.8671 -0.6550 16 bmse000613 1 C10 C 7.7331 -0.1550 17 bmse000613 1 C11 C 6.0010 -0.1550 18 bmse000613 1 C6 C 7.7331 0.8450 19 bmse000613 1 C7 C 6.0010 0.8450 20 bmse000613 1 C9 C 6.8671 1.3450 21 bmse000613 1 C4 C 6.8671 2.3450 22 bmse000613 1 C1 C 9.4651 -0.1550 23 bmse000613 1 C2 C 4.2690 -0.1550 24 bmse000613 1 C3 C 7.7331 2.8450 25 bmse000613 1 C5 C 7.7331 3.8450 26 bmse000613 1 H43 H 5.6719 -3.9650 27 bmse000613 1 H42 H 4.2690 -3.7750 28 bmse000613 1 H44 H 6.5380 -2.8450 29 bmse000613 1 H41 H 4.2690 -1.5350 30 bmse000613 1 H45 H 6.5380 -2.4650 31 bmse000613 1 H39 H 3.8015 -1.1801 32 bmse000613 1 H40 H 3.0044 -1.1801 33 bmse000613 1 H49 H 4.5981 -4.9650 34 bmse000613 1 H48 H 3.4030 -4.2750 35 bmse000613 1 H50 H 6.8671 -4.2750 36 bmse000613 1 H47 H 2.0000 -1.8450 37 bmse000613 1 H37 H 8.2700 1.1550 38 bmse000613 1 H38 H 5.4641 1.1550 39 bmse000613 1 H34 H 6.3301 2.6550 40 bmse000613 1 H28 H 9.7751 -0.6919 41 bmse000613 1 H29 H 10.0021 0.1550 42 bmse000613 1 H27 H 9.1551 0.3819 43 bmse000613 1 H32 H 3.9590 -0.6919 44 bmse000613 1 H30 H 3.7321 0.1550 45 bmse000613 1 H31 H 4.5790 0.3819 46 bmse000613 1 H33 H 8.2700 2.5350 47 bmse000613 1 H35 H 7.5210 4.4276 48 bmse000613 1 H36 H 7.1225 3.7373 49 bmse000613 1 H46 H 8.5991 4.9650 50 bmse000613 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O25 O1 BMRB bmse000613 1 O26 O2 BMRB bmse000613 1 O21 O3 BMRB bmse000613 1 O20 O4 BMRB bmse000613 1 O22 O5 BMRB bmse000613 1 O19 O6 BMRB bmse000613 1 O23 O7 BMRB bmse000613 1 O24 O8 BMRB bmse000613 1 O18 O9 BMRB bmse000613 1 C14 C10 BMRB bmse000613 1 C13 C11 BMRB bmse000613 1 C15 C12 BMRB bmse000613 1 C12 C13 BMRB bmse000613 1 C17 C14 BMRB bmse000613 1 C8 C15 BMRB bmse000613 1 C16 C16 BMRB bmse000613 1 C10 C17 BMRB bmse000613 1 C11 C18 BMRB bmse000613 1 C6 C19 BMRB bmse000613 1 C7 C20 BMRB bmse000613 1 C9 C21 BMRB bmse000613 1 C4 C22 BMRB bmse000613 1 C1 C23 BMRB bmse000613 1 C2 C24 BMRB bmse000613 1 C3 C25 BMRB bmse000613 1 C5 C26 BMRB bmse000613 1 H43 H27 BMRB bmse000613 1 H42 H28 BMRB bmse000613 1 H44 H29 BMRB bmse000613 1 H41 H30 BMRB bmse000613 1 H45 H31 BMRB bmse000613 1 H39 H32 BMRB bmse000613 1 H40 H33 BMRB bmse000613 1 H49 H34 BMRB bmse000613 1 H48 H35 BMRB bmse000613 1 H50 H36 BMRB bmse000613 1 H47 H37 BMRB bmse000613 1 H37 H38 BMRB bmse000613 1 H38 H39 BMRB bmse000613 1 H34 H40 BMRB bmse000613 1 H28 H41 BMRB bmse000613 1 H29 H42 BMRB bmse000613 1 H27 H43 BMRB bmse000613 1 H32 H44 BMRB bmse000613 1 H30 H45 BMRB bmse000613 1 H31 H46 BMRB bmse000613 1 H33 H47 BMRB bmse000613 1 H35 H48 BMRB bmse000613 1 H36 H49 BMRB bmse000613 1 H46 H50 BMRB bmse000613 1 O25 O25 ALATIS bmse000613 1 O26 O26 ALATIS bmse000613 1 O21 O21 ALATIS bmse000613 1 O20 O20 ALATIS bmse000613 1 O22 O22 ALATIS bmse000613 1 O19 O19 ALATIS bmse000613 1 O23 O23 ALATIS bmse000613 1 O24 O24 ALATIS bmse000613 1 O18 O18 ALATIS bmse000613 1 C14 C14 ALATIS bmse000613 1 C13 C13 ALATIS bmse000613 1 C15 C15 ALATIS bmse000613 1 C12 C12 ALATIS bmse000613 1 C17 C17 ALATIS bmse000613 1 C8 C8 ALATIS bmse000613 1 C16 C16 ALATIS bmse000613 1 C10 C10 ALATIS bmse000613 1 C11 C11 ALATIS bmse000613 1 C6 C6 ALATIS bmse000613 1 C7 C7 ALATIS bmse000613 1 C9 C9 ALATIS bmse000613 1 C4 C4 ALATIS bmse000613 1 C1 C1 ALATIS bmse000613 1 C2 C2 ALATIS bmse000613 1 C3 C3 ALATIS bmse000613 1 C5 C5 ALATIS bmse000613 1 H43 H43 ALATIS bmse000613 1 H42 H42 ALATIS bmse000613 1 H44 H44 ALATIS bmse000613 1 H41 H41 ALATIS bmse000613 1 H45 H45 ALATIS bmse000613 1 H39 H39 ALATIS bmse000613 1 H40 H40 ALATIS bmse000613 1 H49 H49 ALATIS bmse000613 1 H48 H48 ALATIS bmse000613 1 H50 H50 ALATIS bmse000613 1 H47 H47 ALATIS bmse000613 1 H37 H37 ALATIS bmse000613 1 H38 H38 ALATIS bmse000613 1 H34 H34 ALATIS bmse000613 1 H28 H28 ALATIS bmse000613 1 H29 H29 ALATIS bmse000613 1 H27 H27 ALATIS bmse000613 1 H32 H32 ALATIS bmse000613 1 H30 H30 ALATIS bmse000613 1 H31 H31 ALATIS bmse000613 1 H33 H33 ALATIS bmse000613 1 H35 H35 ALATIS bmse000613 1 H36 H36 ALATIS bmse000613 1 H46 H46 ALATIS bmse000613 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 O25 C12 bmse000613 1 2 covalent SING O25 C17 bmse000613 1 3 covalent SING C17 O26 bmse000613 1 4 covalent SING O26 C16 bmse000613 1 5 covalent SING C14 O21 bmse000613 1 6 covalent SING O21 H49 bmse000613 1 7 covalent SING C13 O20 bmse000613 1 8 covalent SING O20 H48 bmse000613 1 9 covalent SING C15 O22 bmse000613 1 10 covalent SING O22 H50 bmse000613 1 11 covalent SING O19 C8 bmse000613 1 12 covalent SING O19 H47 bmse000613 1 13 covalent SING O23 C10 bmse000613 1 14 covalent SING O23 C1 bmse000613 1 15 covalent SING O24 C11 bmse000613 1 16 covalent SING O24 C2 bmse000613 1 17 covalent SING O18 C5 bmse000613 1 18 covalent SING O18 H46 bmse000613 1 19 covalent SING C14 C13 bmse000613 1 20 covalent SING C14 C15 bmse000613 1 21 covalent SING C14 H43 bmse000613 1 22 covalent SING C13 C12 bmse000613 1 23 covalent SING C13 H42 bmse000613 1 24 covalent SING C15 C17 bmse000613 1 25 covalent SING C15 H44 bmse000613 1 26 covalent SING C12 C8 bmse000613 1 27 covalent SING C12 H41 bmse000613 1 28 covalent SING C17 H45 bmse000613 1 29 covalent SING C8 H39 bmse000613 1 30 covalent SING C8 H40 bmse000613 1 31 covalent DOUB C16 C10 bmse000613 1 32 covalent SING C16 C11 bmse000613 1 33 covalent SING C10 C6 bmse000613 1 34 covalent DOUB C11 C7 bmse000613 1 35 covalent DOUB C6 C9 bmse000613 1 36 covalent SING C6 H37 bmse000613 1 37 covalent SING C7 C9 bmse000613 1 38 covalent SING C7 H38 bmse000613 1 39 covalent SING C9 C4 bmse000613 1 40 covalent DOUB C4 C3 bmse000613 1 41 covalent SING C4 H34 bmse000613 1 42 covalent SING C1 H28 bmse000613 1 43 covalent SING C1 H29 bmse000613 1 44 covalent SING C1 H27 bmse000613 1 45 covalent SING C2 H32 bmse000613 1 46 covalent SING C2 H30 bmse000613 1 47 covalent SING C2 H31 bmse000613 1 48 covalent SING C3 C5 bmse000613 1 49 covalent SING C3 H33 bmse000613 1 50 covalent SING C5 H35 bmse000613 1 51 covalent SING C5 H36 bmse000613 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 85165381 sid syringin 'matching entry' bmse000613 1 no PubChem 5316860 cid syringin 'matching entry' bmse000613 1 no PubChem 50125602 sid syringin 'matching entry' bmse000613 1 no PubChem 24398053 sid syringin 'matching entry' bmse000613 1 no PubChem 4695 sid syringin 'matching entry' bmse000613 1 no 'CAS Registry' 118-34-3 'registry number' syringin 'matching entry' bmse000613 1 no ChEBI CHEBI:9380 ? syringin 'matching entry' bmse000613 1 no KEGG C01533 'compound ID' syringin 'matching entry' bmse000613 1 no NCGC NCGC00180873-01 ? syringin 'matching entry' bmse000613 1 yes MMCD cq_01000 ? syringin 'matching entry' bmse000613 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 bmse000613 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000613 _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 syringin 'natural abundance' 1 $syringin Solute Saturated 1 'John Ralph Lab' syringin n/a bmse000613 1 2 DMSO '100% deuterated' 1 ? Solvent 100 % ? ? ? bmse000613 1 3 TMS ? 1 ? Reference 0.01 % ? ? ? bmse000613 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 bmse000613 _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 bmse000613 1 temperature 298 K bmse000613 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000613 _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' bmse000613 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000613 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000613 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000613 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000613 2 Processing bmse000613 2 'Data analysis' bmse000613 2 'Peak picking' bmse000613 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000613 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000613 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000613 3 'Peak picking' bmse000613 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 bmse000613 _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 bmse000613 _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 bmse000613 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000613 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000613 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000613 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000613 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000613 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000613 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000613 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' bmse000613 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000613 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000613 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000613 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000613 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000613 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000613 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000613 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000613 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000613 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000613 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000613 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000613 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000613 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000613 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000613 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 bmse000613 _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 bmse000613 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 0.251450200 bmse000613 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 bmse000613 _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 bmse000613 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000613 1 3 '1D 13C' 1 $sample_1 bmse000613 1 4 '1D DEPT90' 1 $sample_1 bmse000613 1 5 '1D DEPT135' 1 $sample_1 bmse000613 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000613 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000613 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000613 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_2 bmse000613 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 77.220 4 C10 bmse000613 1 2 1 1 1 C13 C 13 76.542 4 C11 bmse000613 1 3 1 1 1 C15 C 13 74.170 4 C12 bmse000613 1 4 1 1 1 C12 C 13 69.924 4 C13 bmse000613 1 5 1 1 1 C17 C 13 102.536 1 C14 bmse000613 1 6 1 1 1 C8 C 13 61.458 4 C15 bmse000613 1 7 1 1 1 C16 C 13 133.813 4 C16 bmse000613 1 8 1 1 1 C10 C 13 152.705 1 C17 bmse000613 1 9 1 1 1 C11 C 13 152.705 1 C18 bmse000613 1 10 1 1 1 C6 C 13 104.435 1 C19 bmse000613 1 11 1 1 1 C7 C 13 104.435 1 C20 bmse000613 1 12 1 1 1 C9 C 13 132.587 4 C21 bmse000613 1 13 1 1 1 C4 C 13 130.174 4 C22 bmse000613 1 14 1 1 1 C1 C 13 56.346 1 C23 bmse000613 1 15 1 1 1 C2 C 13 56.325 1 C24 bmse000613 1 16 1 1 1 C3 C 13 128.425 4 C25 bmse000613 1 17 1 1 1 C5 C 13 60.877 4 C26 bmse000613 1 18 1 1 1 H43 H 1 3.188 ? H27 bmse000613 1 19 1 1 1 H42 H 1 3.129 ? H28 bmse000613 1 20 1 1 1 H44 H 1 3.030 ? H29 bmse000613 1 21 1 1 1 H45 H 1 4.971 4 H31 bmse000613 1 22 1 1 1 H39 H 1 4.281 4 H32 bmse000613 1 23 1 1 1 H40 H 1 4.105 4 H33 bmse000613 1 24 1 1 1 H37 H 1 6.727 1 H38 bmse000613 1 25 1 1 1 H38 H 1 6.727 1 H39 bmse000613 1 26 1 1 1 H34 H 1 6.464 4 H40 bmse000613 1 27 1 1 1 H28 H 1 3.768 1 H41 bmse000613 1 28 1 1 1 H29 H 1 3.768 1 H42 bmse000613 1 29 1 1 1 H27 H 1 3.768 1 H43 bmse000613 1 30 1 1 1 H32 H 1 3.768 1 H44 bmse000613 1 31 1 1 1 H30 H 1 3.768 1 H45 bmse000613 1 32 1 1 1 H31 H 1 3.768 1 H46 bmse000613 1 33 1 1 1 H33 H 1 6.353 4 H47 bmse000613 1 34 1 1 1 H35 H 1 3.587 4 H48 bmse000613 1 35 1 1 1 H36 H 1 3.401 4 H49 bmse000613 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 bmse000613 1 1 2 bmse000613 1 1 3 bmse000613 1 1 4 bmse000613 1 2 6 bmse000613 1 2 17 bmse000613 1 3 7 bmse000613 1 3 12 bmse000613 1 4 13 bmse000613 1 4 16 bmse000613 1 5 14 bmse000613 1 5 15 bmse000613 1 6 18 bmse000613 1 6 19 bmse000613 1 6 20 bmse000613 1 7 21 bmse000613 1 8 22 bmse000613 1 8 23 bmse000613 1 8 34 bmse000613 1 8 35 bmse000613 1 9 26 bmse000613 1 9 33 bmse000613 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 bmse000613 _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 bmse000613 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 bmse000613 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000613 1 2 bmse000613 1 3 bmse000613 1 4 bmse000613 1 5 bmse000613 1 6 bmse000613 1 7 bmse000613 1 8 bmse000613 1 9 bmse000613 1 10 bmse000613 1 11 bmse000613 1 12 bmse000613 1 13 bmse000613 1 14 bmse000613 1 15 bmse000613 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 bmse000613 1 2 0.5 ? integration bmse000613 1 3 0.3 ? integration bmse000613 1 4 0.2 ? integration bmse000613 1 5 0.8 ? integration bmse000613 1 6 0.7 ? integration bmse000613 1 7 0.3 ? integration bmse000613 1 8 0.4 ? integration bmse000613 1 9 1 0.5 integration bmse000613 1 10 3 0.5 integration bmse000613 1 11 0.5 ? integration bmse000613 1 12 0.5 ? integration bmse000613 1 13 1 0.5 integration bmse000613 1 14 0.5 ? integration bmse000613 1 15 0.5 ? integration bmse000613 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 6.727 s bmse000613 1 2 1 6.464 d bmse000613 1 3 1 6.353 t bmse000613 1 4 1 6.321 t bmse000613 1 5 1 4.971 m bmse000613 1 6 1 4.902 m bmse000613 1 7 1 4.847 t bmse000613 1 8 1 4.281 t bmse000613 1 9 1 4.105 m bmse000613 1 10 1 3.768 s bmse000613 1 11 1 3.587 m bmse000613 1 12 1 3.401 qn bmse000613 1 13 1 3.188 m bmse000613 1 14 1 3.129 m bmse000613 1 15 1 3.030 m bmse000613 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 6.727 1 1 1 1 H37 bmse000613 1 1 1 6.727 1 1 1 1 H38 bmse000613 1 2 1 6.464 1 1 1 1 H34 bmse000613 1 2 1 6.464 1 1 1 1 H33 bmse000613 1 3 1 6.353 1 1 1 1 H34 bmse000613 1 3 1 6.353 1 1 1 1 H33 bmse000613 1 4 1 6.321 1 1 1 1 H34 bmse000613 1 4 1 6.321 1 1 1 1 H33 bmse000613 1 5 1 4.971 1 1 1 1 H45 bmse000613 1 6 1 4.902 1 1 1 1 H45 bmse000613 1 7 1 4.847 1 1 1 1 H45 bmse000613 1 8 1 4.281 1 1 1 1 H39 bmse000613 1 8 1 4.281 1 1 1 1 H40 bmse000613 1 8 1 4.281 1 1 1 1 H35 bmse000613 1 8 1 4.281 1 1 1 1 H36 bmse000613 1 9 1 4.105 1 1 1 1 H39 bmse000613 1 9 1 4.105 1 1 1 1 H40 bmse000613 1 9 1 4.105 1 1 1 1 H35 bmse000613 1 9 1 4.105 1 1 1 1 H36 bmse000613 1 10 1 3.768 1 1 1 1 H28 bmse000613 1 10 1 3.768 1 1 1 1 H29 bmse000613 1 10 1 3.768 1 1 1 1 H27 bmse000613 1 10 1 3.768 1 1 1 1 H32 bmse000613 1 10 1 3.768 1 1 1 1 H30 bmse000613 1 10 1 3.768 1 1 1 1 H31 bmse000613 1 11 1 3.587 1 1 1 1 H39 bmse000613 1 11 1 3.587 1 1 1 1 H40 bmse000613 1 11 1 3.587 1 1 1 1 H35 bmse000613 1 11 1 3.587 1 1 1 1 H36 bmse000613 1 12 1 3.401 1 1 1 1 H39 bmse000613 1 12 1 3.401 1 1 1 1 H40 bmse000613 1 12 1 3.401 1 1 1 1 H35 bmse000613 1 12 1 3.401 1 1 1 1 H36 bmse000613 1 13 1 3.188 1 1 1 1 H43 bmse000613 1 13 1 3.188 1 1 1 1 H42 bmse000613 1 13 1 3.188 1 1 1 1 H44 bmse000613 1 13 1 3.188 1 1 1 1 H41 bmse000613 1 14 1 3.129 1 1 1 1 H43 bmse000613 1 14 1 3.129 1 1 1 1 H42 bmse000613 1 14 1 3.129 1 1 1 1 H44 bmse000613 1 14 1 3.129 1 1 1 1 H41 bmse000613 1 15 1 3.030 1 1 1 1 H43 bmse000613 1 15 1 3.030 1 1 1 1 H42 bmse000613 1 15 1 3.030 1 1 1 1 H44 bmse000613 1 15 1 3.030 1 1 1 1 H41 bmse000613 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000613 1 2 bmse000613 1 3 bmse000613 1 4 bmse000613 1 5 bmse000613 1 6 bmse000613 1 7 bmse000613 1 8 bmse000613 1 9 bmse000613 1 10 bmse000613 1 11 bmse000613 1 12 bmse000613 1 13 bmse000613 1 14 bmse000613 1 15 bmse000613 1 16 bmse000613 1 17 bmse000613 1 18 bmse000613 1 19 bmse000613 1 20 bmse000613 1 21 bmse000613 1 22 bmse000613 1 23 bmse000613 1 24 bmse000613 1 25 bmse000613 1 26 bmse000613 1 27 bmse000613 1 28 bmse000613 1 29 bmse000613 1 30 bmse000613 1 31 bmse000613 1 32 bmse000613 1 33 bmse000613 1 34 bmse000613 1 35 bmse000613 1 36 bmse000613 1 37 bmse000613 1 38 bmse000613 1 39 bmse000613 1 40 bmse000613 1 41 bmse000613 1 42 bmse000613 1 43 bmse000613 1 44 bmse000613 1 45 bmse000613 1 46 bmse000613 1 47 bmse000613 1 48 bmse000613 1 49 bmse000613 1 50 bmse000613 1 51 bmse000613 1 52 bmse000613 1 53 bmse000613 1 54 bmse000613 1 55 bmse000613 1 56 bmse000613 1 57 bmse000613 1 58 bmse000613 1 59 bmse000613 1 60 bmse000613 1 61 bmse000613 1 62 bmse000613 1 63 bmse000613 1 64 bmse000613 1 65 bmse000613 1 66 bmse000613 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 4.39 Height bmse000613 1 2 0.46 Height bmse000613 1 3 0.76 Height bmse000613 1 4 0.37 Height bmse000613 1 5 0.77 Height bmse000613 1 6 0.35 Height bmse000613 1 7 0.22 Height bmse000613 1 8 0.48 Height bmse000613 1 9 0.24 Height bmse000613 1 10 0.77 Height bmse000613 1 11 0.91 Height bmse000613 1 12 0.82 Height bmse000613 1 13 0.70 Height bmse000613 1 14 0.54 Height bmse000613 1 15 1.01 Height bmse000613 1 16 0.68 Height bmse000613 1 17 0.83 Height bmse000613 1 18 0.36 Height bmse000613 1 19 0.78 Height bmse000613 1 20 0.38 Height bmse000613 1 21 0.44 Height bmse000613 1 22 0.74 Height bmse000613 1 23 0.46 Height bmse000613 1 24 0.62 Height bmse000613 1 25 0.68 Height bmse000613 1 26 1.19 Height bmse000613 1 27 1.14 Height bmse000613 1 28 0.68 Height bmse000613 1 29 0.61 Height bmse000613 1 30 15.00 Height bmse000613 1 31 0.24 Height bmse000613 1 32 0.27 Height bmse000613 1 33 0.27 Height bmse000613 1 34 0.29 Height bmse000613 1 35 0.36 Height bmse000613 1 36 0.33 Height bmse000613 1 37 0.34 Height bmse000613 1 38 0.30 Height bmse000613 1 39 0.24 Height bmse000613 1 40 0.48 Height bmse000613 1 41 0.51 Height bmse000613 1 42 0.41 Height bmse000613 1 43 0.23 Height bmse000613 1 44 10.77 Height bmse000613 1 45 0.56 Height bmse000613 1 46 0.75 Height bmse000613 1 47 0.74 Height bmse000613 1 48 0.94 Height bmse000613 1 49 0.58 Height bmse000613 1 50 0.68 Height bmse000613 1 51 0.18 Height bmse000613 1 52 0.20 Height bmse000613 1 53 0.22 Height bmse000613 1 54 0.25 Height bmse000613 1 55 0.36 Height bmse000613 1 56 0.36 Height bmse000613 1 57 0.25 Height bmse000613 1 58 0.17 Height bmse000613 1 59 0.35 Height bmse000613 1 60 0.37 Height bmse000613 1 61 0.39 Height bmse000613 1 62 0.36 Height bmse000613 1 63 0.31 Height bmse000613 1 64 0.29 Height bmse000613 1 65 0.26 Height bmse000613 1 66 0.22 Height bmse000613 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 6.7268 bmse000613 1 2 1 6.4799 bmse000613 1 3 1 6.4482 bmse000613 1 4 1 6.3627 bmse000613 1 5 1 6.3526 bmse000613 1 6 1 6.3425 bmse000613 1 7 1 6.3309 bmse000613 1 8 1 6.3209 bmse000613 1 9 1 6.3107 bmse000613 1 10 1 4.9794 bmse000613 1 11 1 4.9708 bmse000613 1 12 1 4.9679 bmse000613 1 13 1 4.9588 bmse000613 1 14 1 4.9162 bmse000613 1 15 1 4.9063 bmse000613 1 16 1 4.9015 bmse000613 1 17 1 4.8957 bmse000613 1 18 1 4.8572 bmse000613 1 19 1 4.8462 bmse000613 1 20 1 4.8355 bmse000613 1 21 1 4.2917 bmse000613 1 22 1 4.2811 bmse000613 1 23 1 4.2696 bmse000613 1 24 1 4.1169 bmse000613 1 25 1 4.1139 bmse000613 1 26 1 4.1063 bmse000613 1 27 1 4.1036 bmse000613 1 28 1 4.0959 bmse000613 1 29 1 4.0932 bmse000613 1 30 1 3.7676 bmse000613 1 31 1 3.6057 bmse000613 1 32 1 3.6017 bmse000613 1 33 1 3.5956 bmse000613 1 34 1 3.5913 bmse000613 1 35 1 3.5822 bmse000613 1 36 1 3.5785 bmse000613 1 37 1 3.5721 bmse000613 1 38 1 3.5684 bmse000613 1 39 1 3.4248 bmse000613 1 40 1 3.4131 bmse000613 1 41 1 3.4014 bmse000613 1 42 1 3.3899 bmse000613 1 43 1 3.3783 bmse000613 1 44 1 3.3338 bmse000613 1 45 1 3.2018 bmse000613 1 46 1 3.1960 bmse000613 1 47 1 3.1940 bmse000613 1 48 1 3.1887 bmse000613 1 49 1 3.1839 bmse000613 1 50 1 3.1800 bmse000613 1 51 1 3.1716 bmse000613 1 52 1 3.1627 bmse000613 1 53 1 3.1513 bmse000613 1 54 1 3.1409 bmse000613 1 55 1 3.1322 bmse000613 1 56 1 3.1217 bmse000613 1 57 1 3.1146 bmse000613 1 58 1 3.1041 bmse000613 1 59 1 3.0440 bmse000613 1 60 1 3.0400 bmse000613 1 61 1 3.0331 bmse000613 1 62 1 3.0288 bmse000613 1 63 1 3.0253 bmse000613 1 64 1 3.0212 bmse000613 1 65 1 3.0141 bmse000613 1 66 1 3.0100 bmse000613 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 bmse000613 _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 bmse000613 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 bmse000613 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000613 2 2 bmse000613 2 3 bmse000613 2 4 bmse000613 2 5 bmse000613 2 6 bmse000613 2 7 bmse000613 2 8 bmse000613 2 9 bmse000613 2 10 bmse000613 2 11 bmse000613 2 12 bmse000613 2 13 bmse000613 2 14 bmse000613 2 15 bmse000613 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 1 152.705 bmse000613 2 2 1 133.813 bmse000613 2 3 1 132.587 bmse000613 2 4 1 130.174 bmse000613 2 5 1 128.425 bmse000613 2 6 1 104.435 bmse000613 2 7 1 102.536 bmse000613 2 8 1 77.220 bmse000613 2 9 1 76.542 bmse000613 2 10 1 74.170 bmse000613 2 11 1 69.924 bmse000613 2 12 1 61.458 bmse000613 2 13 1 60.877 bmse000613 2 14 1 56.346 bmse000613 2 15 1 56.325 bmse000613 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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 152.705 1 1 1 1 C10 bmse000613 2 1 1 152.705 1 1 1 1 C11 bmse000613 2 2 1 133.813 1 1 1 1 C16 bmse000613 2 2 1 133.813 1 1 1 1 C9 bmse000613 2 3 1 132.587 1 1 1 1 C16 bmse000613 2 3 1 132.587 1 1 1 1 C9 bmse000613 2 4 1 130.174 1 1 1 1 C4 bmse000613 2 4 1 130.174 1 1 1 1 C3 bmse000613 2 5 1 128.425 1 1 1 1 C4 bmse000613 2 5 1 128.425 1 1 1 1 C3 bmse000613 2 6 1 104.435 1 1 1 1 C6 bmse000613 2 6 1 104.435 1 1 1 1 C7 bmse000613 2 7 1 102.536 1 1 1 1 C17 bmse000613 2 8 1 77.220 1 1 1 1 C14 bmse000613 2 8 1 77.220 1 1 1 1 C13 bmse000613 2 8 1 77.220 1 1 1 1 C15 bmse000613 2 8 1 77.220 1 1 1 1 C12 bmse000613 2 9 1 76.542 1 1 1 1 C14 bmse000613 2 9 1 76.542 1 1 1 1 C13 bmse000613 2 9 1 76.542 1 1 1 1 C15 bmse000613 2 9 1 76.542 1 1 1 1 C12 bmse000613 2 10 1 74.170 1 1 1 1 C14 bmse000613 2 10 1 74.170 1 1 1 1 C13 bmse000613 2 10 1 74.170 1 1 1 1 C15 bmse000613 2 10 1 74.170 1 1 1 1 C12 bmse000613 2 11 1 69.924 1 1 1 1 C14 bmse000613 2 11 1 69.924 1 1 1 1 C13 bmse000613 2 11 1 69.924 1 1 1 1 C15 bmse000613 2 11 1 69.924 1 1 1 1 C12 bmse000613 2 12 1 61.458 1 1 1 1 C8 bmse000613 2 12 1 61.458 1 1 1 1 C5 bmse000613 2 13 1 60.877 1 1 1 1 C8 bmse000613 2 13 1 60.877 1 1 1 1 C5 bmse000613 2 14 1 56.346 1 1 1 1 C1 bmse000613 2 14 1 56.346 1 1 1 1 C2 bmse000613 2 15 1 56.325 1 1 1 1 C1 bmse000613 2 15 1 56.325 1 1 1 1 C2 bmse000613 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000613 2 2 bmse000613 2 3 bmse000613 2 4 bmse000613 2 5 bmse000613 2 6 bmse000613 2 7 bmse000613 2 8 bmse000613 2 9 bmse000613 2 10 bmse000613 2 11 bmse000613 2 12 bmse000613 2 13 bmse000613 2 14 bmse000613 2 15 bmse000613 2 16 bmse000613 2 17 bmse000613 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 4.17 Height bmse000613 2 2 1.37 Height bmse000613 2 3 1.90 Height bmse000613 2 4 0.88 Height bmse000613 2 5 1.07 Height bmse000613 2 6 1.80 Height bmse000613 2 7 1.55 Height bmse000613 2 8 1.23 Height bmse000613 2 9 1.23 Height bmse000613 2 10 1.33 Height bmse000613 2 11 1.19 Height bmse000613 2 12 1.57 Height bmse000613 2 13 0.62 Height bmse000613 2 14 0.75 Height bmse000613 2 15 2.17 Height bmse000613 2 16 2.14 Height bmse000613 2 17 0.62 Height bmse000613 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 1 152.7046 bmse000613 2 2 1 133.8125 bmse000613 2 3 1 132.5868 bmse000613 2 4 1 130.1741 bmse000613 2 5 1 128.4248 bmse000613 2 6 1 104.4354 bmse000613 2 7 1 102.5358 bmse000613 2 8 1 77.2197 bmse000613 2 9 1 76.5416 bmse000613 2 10 1 74.1696 bmse000613 2 11 1 69.9238 bmse000613 2 12 1 61.4584 bmse000613 2 13 1 61.4496 bmse000613 2 14 1 60.8772 bmse000613 2 15 1 56.3455 bmse000613 2 16 1 56.3344 bmse000613 2 17 1 56.3250 bmse000613 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 bmse000613 _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 bmse000613 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 bmse000613 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000613 3 2 bmse000613 3 3 bmse000613 3 4 bmse000613 3 5 bmse000613 3 6 bmse000613 3 7 bmse000613 3 8 bmse000613 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 1 130.176 bmse000613 3 2 1 128.433 bmse000613 3 3 1 104.437 bmse000613 3 4 1 102.538 bmse000613 3 5 1 77.225 bmse000613 3 6 1 76.545 bmse000613 3 7 1 74.174 bmse000613 3 8 1 69.928 bmse000613 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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 130.176 1 1 1 1 C4 bmse000613 3 1 1 130.176 1 1 1 1 C3 bmse000613 3 2 1 128.433 1 1 1 1 C4 bmse000613 3 2 1 128.433 1 1 1 1 C3 bmse000613 3 3 1 104.437 1 1 1 1 C6 bmse000613 3 3 1 104.437 1 1 1 1 C7 bmse000613 3 4 1 102.538 1 1 1 1 C17 bmse000613 3 5 1 77.225 1 1 1 1 C14 bmse000613 3 5 1 77.225 1 1 1 1 C13 bmse000613 3 5 1 77.225 1 1 1 1 C15 bmse000613 3 5 1 77.225 1 1 1 1 C12 bmse000613 3 6 1 76.545 1 1 1 1 C14 bmse000613 3 6 1 76.545 1 1 1 1 C13 bmse000613 3 6 1 76.545 1 1 1 1 C15 bmse000613 3 6 1 76.545 1 1 1 1 C12 bmse000613 3 7 1 74.174 1 1 1 1 C14 bmse000613 3 7 1 74.174 1 1 1 1 C13 bmse000613 3 7 1 74.174 1 1 1 1 C15 bmse000613 3 7 1 74.174 1 1 1 1 C12 bmse000613 3 8 1 69.928 1 1 1 1 C14 bmse000613 3 8 1 69.928 1 1 1 1 C13 bmse000613 3 8 1 69.928 1 1 1 1 C15 bmse000613 3 8 1 69.928 1 1 1 1 C12 bmse000613 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 bmse000613 _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 bmse000613 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 bmse000613 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000613 4 2 bmse000613 4 3 bmse000613 4 4 bmse000613 4 5 bmse000613 4 6 bmse000613 4 7 bmse000613 4 8 bmse000613 4 9 bmse000613 4 10 bmse000613 4 11 bmse000613 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 130.176 positive bmse000613 4 2 1 128.433 positive bmse000613 4 3 1 104.436 positive bmse000613 4 4 1 102.538 positive bmse000613 4 5 1 77.224 positive bmse000613 4 6 1 76.545 positive bmse000613 4 7 1 74.173 positive bmse000613 4 8 1 69.927 positive bmse000613 4 9 1 61.464 negative bmse000613 4 10 1 60.879 negative bmse000613 4 11 1 56.343 positive bmse000613 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.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 130.176 1 1 1 1 C4 bmse000613 4 1 1 130.176 1 1 1 1 C3 bmse000613 4 2 1 128.433 1 1 1 1 C4 bmse000613 4 2 1 128.433 1 1 1 1 C3 bmse000613 4 3 1 104.436 1 1 1 1 C6 bmse000613 4 3 1 104.436 1 1 1 1 C7 bmse000613 4 4 1 102.538 1 1 1 1 C17 bmse000613 4 5 1 77.224 1 1 1 1 C14 bmse000613 4 5 1 77.224 1 1 1 1 C13 bmse000613 4 5 1 77.224 1 1 1 1 C15 bmse000613 4 5 1 77.224 1 1 1 1 C12 bmse000613 4 6 1 76.545 1 1 1 1 C14 bmse000613 4 6 1 76.545 1 1 1 1 C13 bmse000613 4 6 1 76.545 1 1 1 1 C15 bmse000613 4 6 1 76.545 1 1 1 1 C12 bmse000613 4 7 1 74.173 1 1 1 1 C14 bmse000613 4 7 1 74.173 1 1 1 1 C13 bmse000613 4 7 1 74.173 1 1 1 1 C15 bmse000613 4 7 1 74.173 1 1 1 1 C12 bmse000613 4 8 1 69.927 1 1 1 1 C14 bmse000613 4 8 1 69.927 1 1 1 1 C13 bmse000613 4 8 1 69.927 1 1 1 1 C15 bmse000613 4 8 1 69.927 1 1 1 1 C12 bmse000613 4 9 1 61.464 1 1 1 1 C8 bmse000613 4 9 1 61.464 1 1 1 1 C5 bmse000613 4 10 1 60.879 1 1 1 1 C8 bmse000613 4 10 1 60.879 1 1 1 1 C5 bmse000613 4 11 1 56.343 1 1 1 1 C1 bmse000613 4 11 1 56.343 1 1 1 1 C2 bmse000613 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 bmse000613 _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 bmse000613 5 2 C 13 'Full C' 25141.4204902577 bmse000613 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 bmse000613 5 3 $software_3 bmse000613 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000613 5 2 bmse000613 5 3 bmse000613 5 4 bmse000613 5 5 bmse000613 5 6 bmse000613 5 7 bmse000613 5 8 bmse000613 5 9 bmse000613 5 10 bmse000613 5 11 bmse000613 5 12 bmse000613 5 13 bmse000613 5 14 bmse000613 5 15 bmse000613 5 16 bmse000613 5 17 bmse000613 5 18 bmse000613 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 6.351 1JCH bmse000613 5 1 2 130.215 1JCH bmse000613 5 2 1 6.319 1JCH bmse000613 5 2 2 130.215 1JCH bmse000613 5 3 1 6.480 1JCH bmse000613 5 3 2 128.650 1JCH bmse000613 5 4 1 6.447 1JCH bmse000613 5 4 2 128.658 1JCH bmse000613 5 5 1 6.726 1JCH bmse000613 5 5 2 104.444 1JCH bmse000613 5 6 1 4.907 1JCH bmse000613 5 6 2 102.866 1JCH bmse000613 5 7 1 3.029 1JCH bmse000613 5 7 2 77.817 1JCH bmse000613 5 8 1 3.193 1JCH bmse000613 5 8 2 77.069 1JCH bmse000613 5 9 1 3.193 1JCH bmse000613 5 9 2 74.733 1JCH bmse000613 5 10 1 3.128 1JCH bmse000613 5 10 2 70.040 1JCH bmse000613 5 11 1 4.103 1JCH bmse000613 5 11 2 61.454 1JCH bmse000613 5 12 1 3.587 1JCH bmse000613 5 12 2 61.385 1JCH bmse000613 5 13 1 3.401 1JCH bmse000613 5 13 2 61.431 1JCH bmse000613 5 14 1 3.768 1JCH bmse000613 5 14 2 56.773 1JCH bmse000613 5 15 1 6.462 LR bmse000613 5 15 2 130.208 LR bmse000613 5 16 1 6.337 LR bmse000613 5 16 2 128.646 LR bmse000613 5 17 1 3.031 LR bmse000613 5 17 2 70.107 LR bmse000613 5 18 1 3.188 LR bmse000613 5 18 2 70.056 LR bmse000613 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 6.351 1 1 1 1 H34 bmse000613 5 1 1 6.351 1 1 1 1 H33 bmse000613 5 1 2 130.215 1 1 1 1 C4 bmse000613 5 1 2 130.215 1 1 1 1 C3 bmse000613 5 2 1 6.319 1 1 1 1 H34 bmse000613 5 2 1 6.319 1 1 1 1 H33 bmse000613 5 2 2 130.215 1 1 1 1 C4 bmse000613 5 2 2 130.215 1 1 1 1 C3 bmse000613 5 3 1 6.480 1 1 1 1 H34 bmse000613 5 3 1 6.480 1 1 1 1 H33 bmse000613 5 3 2 128.650 1 1 1 1 C4 bmse000613 5 3 2 128.650 1 1 1 1 C3 bmse000613 5 4 1 6.447 1 1 1 1 H34 bmse000613 5 4 1 6.447 1 1 1 1 H33 bmse000613 5 4 2 128.658 1 1 1 1 C4 bmse000613 5 4 2 128.658 1 1 1 1 C3 bmse000613 5 5 1 6.726 1 1 1 1 H37 bmse000613 5 5 1 6.726 1 1 1 1 H38 bmse000613 5 5 2 104.444 1 1 1 1 C6 bmse000613 5 5 2 104.444 1 1 1 1 C7 bmse000613 5 6 1 4.907 1 1 1 1 H45 bmse000613 5 6 2 102.866 1 1 1 1 C17 bmse000613 5 7 1 3.029 1 1 1 1 H43 bmse000613 5 7 1 3.029 1 1 1 1 H42 bmse000613 5 7 1 3.029 1 1 1 1 H44 bmse000613 5 7 1 3.029 1 1 1 1 H41 bmse000613 5 7 2 77.817 1 1 1 1 C14 bmse000613 5 7 2 77.817 1 1 1 1 C13 bmse000613 5 7 2 77.817 1 1 1 1 C15 bmse000613 5 7 2 77.817 1 1 1 1 C12 bmse000613 5 8 1 3.193 1 1 1 1 H43 bmse000613 5 8 1 3.193 1 1 1 1 H42 bmse000613 5 8 1 3.193 1 1 1 1 H44 bmse000613 5 8 1 3.193 1 1 1 1 H41 bmse000613 5 8 2 77.069 1 1 1 1 C14 bmse000613 5 8 2 77.069 1 1 1 1 C13 bmse000613 5 8 2 77.069 1 1 1 1 C15 bmse000613 5 8 2 77.069 1 1 1 1 C12 bmse000613 5 9 1 3.193 1 1 1 1 H43 bmse000613 5 9 1 3.193 1 1 1 1 H42 bmse000613 5 9 1 3.193 1 1 1 1 H44 bmse000613 5 9 1 3.193 1 1 1 1 H41 bmse000613 5 9 2 74.733 1 1 1 1 C14 bmse000613 5 9 2 74.733 1 1 1 1 C13 bmse000613 5 9 2 74.733 1 1 1 1 C15 bmse000613 5 9 2 74.733 1 1 1 1 C12 bmse000613 5 10 1 3.128 1 1 1 1 H43 bmse000613 5 10 1 3.128 1 1 1 1 H42 bmse000613 5 10 1 3.128 1 1 1 1 H44 bmse000613 5 10 1 3.128 1 1 1 1 H41 bmse000613 5 10 2 70.040 1 1 1 1 C14 bmse000613 5 10 2 70.040 1 1 1 1 C13 bmse000613 5 10 2 70.040 1 1 1 1 C15 bmse000613 5 10 2 70.040 1 1 1 1 C12 bmse000613 5 11 1 4.103 1 1 1 1 H39 bmse000613 5 11 1 4.103 1 1 1 1 H40 bmse000613 5 11 1 4.103 1 1 1 1 H35 bmse000613 5 11 1 4.103 1 1 1 1 H36 bmse000613 5 11 2 61.454 1 1 1 1 C8 bmse000613 5 11 2 61.454 1 1 1 1 C5 bmse000613 5 12 1 3.587 1 1 1 1 H39 bmse000613 5 12 1 3.587 1 1 1 1 H40 bmse000613 5 12 1 3.587 1 1 1 1 H35 bmse000613 5 12 1 3.587 1 1 1 1 H36 bmse000613 5 12 2 61.385 1 1 1 1 C8 bmse000613 5 12 2 61.385 1 1 1 1 C5 bmse000613 5 13 1 3.401 1 1 1 1 H39 bmse000613 5 13 1 3.401 1 1 1 1 H40 bmse000613 5 13 1 3.401 1 1 1 1 H35 bmse000613 5 13 1 3.401 1 1 1 1 H36 bmse000613 5 13 2 61.431 1 1 1 1 C8 bmse000613 5 13 2 61.431 1 1 1 1 C5 bmse000613 5 14 1 3.768 1 1 1 1 H28 bmse000613 5 14 1 3.768 1 1 1 1 H29 bmse000613 5 14 1 3.768 1 1 1 1 H27 bmse000613 5 14 1 3.768 1 1 1 1 H32 bmse000613 5 14 1 3.768 1 1 1 1 H30 bmse000613 5 14 1 3.768 1 1 1 1 H31 bmse000613 5 14 2 56.773 1 1 1 1 C1 bmse000613 5 14 2 56.773 1 1 1 1 C2 bmse000613 5 15 1 6.462 1 1 1 1 H34 bmse000613 5 15 1 6.462 1 1 1 1 H33 bmse000613 5 15 2 130.208 1 1 1 1 C4 bmse000613 5 15 2 130.208 1 1 1 1 C3 bmse000613 5 16 1 6.337 1 1 1 1 H34 bmse000613 5 16 1 6.337 1 1 1 1 H33 bmse000613 5 16 2 128.646 1 1 1 1 C4 bmse000613 5 16 2 128.646 1 1 1 1 C3 bmse000613 5 17 1 3.031 1 1 1 1 H43 bmse000613 5 17 1 3.031 1 1 1 1 H42 bmse000613 5 17 1 3.031 1 1 1 1 H44 bmse000613 5 17 1 3.031 1 1 1 1 H41 bmse000613 5 17 2 70.107 1 1 1 1 C14 bmse000613 5 17 2 70.107 1 1 1 1 C13 bmse000613 5 17 2 70.107 1 1 1 1 C15 bmse000613 5 17 2 70.107 1 1 1 1 C12 bmse000613 5 18 1 3.188 1 1 1 1 H43 bmse000613 5 18 1 3.188 1 1 1 1 H42 bmse000613 5 18 1 3.188 1 1 1 1 H44 bmse000613 5 18 1 3.188 1 1 1 1 H41 bmse000613 5 18 2 70.056 1 1 1 1 C14 bmse000613 5 18 2 70.056 1 1 1 1 C13 bmse000613 5 18 2 70.056 1 1 1 1 C15 bmse000613 5 18 2 70.056 1 1 1 1 C12 bmse000613 5 stop_ save_