data_bmse000770 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000770 _Entry.Title phenyl_beta_D_glucoside _Entry.Version_type update _Entry.Submission_date 2010-09-02 _Entry.Accession_date 2010-09-02 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-09-02 _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/BMSE000770 _Entry.BMRB_internal_directory_name phenyl_beta_D_glucoside loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000770 2 Mark Anderson E. bmse000770 3 John Markley L. bmse000770 4 Ravi Rapolu ? bmse000770 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 bmse000770 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000770 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 18 bmse000770 '1H chemical shifts' 14 bmse000770 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 . . 2010-09-02 2010-09-02 original BMRB 'Original spectra from MMC' bmse000770 2 . . 2010-10-08 2010-09-02 update BMRB 'Removed empty loops for database compliance' bmse000770 3 . . 2010-10-12 2010-09-02 update BMRB 'Corrected C Atom_group in chem shift reference' bmse000770 4 . . 2010-11-16 2010-09-02 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000770 5 . . 2011-04-04 2010-09-02 update BMRB 'Added Provenance tag to chem_comp' bmse000770 6 . . 2011-09-09 2010-09-02 update BMRB 'Brought up to date with latest Dictionary' bmse000770 7 . . 2011-12-14 2010-09-02 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000770 8 . . 2011-12-16 2010-09-02 update BMRB 'Standardized solvent' bmse000770 9 . . 2012-04-20 2010-09-02 update BMRB 'Updating or adding transitions and assignments - again' bmse000770 10 . . 2012-07-24 2010-09-02 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000770 11 . . 2012-09-13 2010-09-02 update BMRB 'Added PubChem SID 111677895 to database loop' bmse000770 12 . . 2012-10-17 2010-09-02 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000770 13 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000770 14 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000770 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000770 _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. bmse000770 1 2 T. Barrett T. ? bmse000770 1 3 D. Benson D. A. bmse000770 1 4 S. Bryant S. H. bmse000770 1 5 K. Canese K. ? bmse000770 1 6 V. Chetvenin V. ? bmse000770 1 7 D. Church D. M. bmse000770 1 8 M. DiCuccio M. ? bmse000770 1 9 R. Edgar R. ? bmse000770 1 10 S. Federhen S. ? bmse000770 1 11 L. Geer L. Y. bmse000770 1 12 W. Helmberg W. ? bmse000770 1 13 Y. Kapustin Y. ? bmse000770 1 14 D. Kenton D. L. bmse000770 1 15 O. Khovayko O. ? bmse000770 1 16 D. Lipman D. J. bmse000770 1 17 T. Madden T. L. bmse000770 1 18 D. Maglott D. R. bmse000770 1 19 J. Ostell J. ? bmse000770 1 20 K. Pruitt K. D. bmse000770 1 21 G. Schuler G. D. bmse000770 1 22 L. Schriml L. M. bmse000770 1 23 E. Sequeira E. ? bmse000770 1 24 S. Sherry S. T. bmse000770 1 25 K. Sirotkin K. ? bmse000770 1 26 A. Souvorov A. ? bmse000770 1 27 G. Starchenko G. ? bmse000770 1 28 T. Suzek T. O. bmse000770 1 29 R. Tatusov R. ? bmse000770 1 30 T. Tatusova T. A. bmse000770 1 31 L. Bagner L. ? bmse000770 1 32 E. Yaschenko E. ? bmse000770 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000770 _Assembly.ID 1 _Assembly.Name 'Phenyl beta-D-glucoside' _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 'Phenyl beta-D-glucoside' 1 $Phenyl-beta-D-glucoside yes native no no bmse000770 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Phenyl-beta-D-glucoside _Entity.Sf_category entity _Entity.Sf_framecode Phenyl-beta-D-glucoside _Entity.Entry_ID bmse000770 _Entity.ID 1 _Entity.Name 'Phenyl beta-D-glucoside' _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 bmse000770 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 bmse000770 _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 $Phenyl-beta-D-glucoside n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000770 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 bmse000770 _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 $Phenyl-beta-D-glucoside 'chemical synthesis' bmse000770 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 bmse000770 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'Phenyl beta-D-glucoside' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000770 _Chem_comp.InChI_code InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C12 H16 O6' _Chem_comp.Formula_weight 256.25184 _Chem_comp.Formula_mono_iso_wt_nat 256.0946882462 _Chem_comp.Formula_mono_iso_wt_13C 268.1349462998 _Chem_comp.Formula_mono_iso_wt_15N 256.0946882462 _Chem_comp.Formula_mono_iso_wt_13C_15N 268.1349462998 _Chem_comp.Image_file_name bmse000770.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000770.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 '.beta.-D-Glucopyranoside, phenyl' synonym bmse000770 1 Phenylglucoside synonym bmse000770 1 'Aryl beta-D-glucoside' synonym bmse000770 1 phenyl-beta-D-glucoside synonym bmse000770 1 'Phenyl beta-D-glucopyranoside' synonym bmse000770 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/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1 ; INCHI na na bmse000770 1 InChI=1S/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10+,11-,12-/m1/s1 INCHI ALATIS 3.003 bmse000770 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-phenoxyoxane-3,4,5-triol PUBCHEM_IUPAC_NAME bmse000770 1 (2R,3S,4S,5R,6S)-2-methylol-6-phenoxy-tetrahydropyran-3,4,5-triol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000770 1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-phenoxy-tetrahydropyran-3,4,5-triol PUBCHEM_IUPAC_OPENEYE_NAME bmse000770 1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-phenoxyoxane-3,4,5-triol PUBCHEM_IUPAC_CAS_NAME bmse000770 1 (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-phenoxy-oxane-3,4,5-triol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000770 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O bmse000770 1 isomeric C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O bmse000770 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 O18 O 4.2690 0.1550 1 bmse000770 1 O15 O 4.2690 -2.8450 2 bmse000770 1 O14 O 2.5369 -1.8450 3 bmse000770 1 O17 O 6.0010 0.1550 4 bmse000770 1 O16 O 6.0010 -1.8450 5 bmse000770 1 O13 O 2.5369 1.1550 6 bmse000770 1 C10 C 4.2690 -1.8450 7 bmse000770 1 C9 C 3.4030 -1.3450 8 bmse000770 1 C11 C 5.1350 -1.3450 9 bmse000770 1 C8 C 3.4030 -0.3450 10 bmse000770 1 C12 C 5.1350 -0.3450 11 bmse000770 1 C6 C 2.5369 0.1550 12 bmse000770 1 C7 C 6.0010 1.1550 13 bmse000770 1 C4 C 5.1350 1.6550 14 bmse000770 1 C5 C 6.8671 1.6550 15 bmse000770 1 C2 C 5.1350 2.6550 16 bmse000770 1 C3 C 6.8671 2.6550 17 bmse000770 1 C1 C 6.0010 3.1550 18 bmse000770 1 H28 H 4.8059 -2.1550 19 bmse000770 1 H27 H 3.4030 -1.9650 20 bmse000770 1 H29 H 5.1350 -1.9650 21 bmse000770 1 H26 H 3.4030 0.2750 22 bmse000770 1 H30 H 5.1350 0.2750 23 bmse000770 1 H24 H 1.9264 0.2627 24 bmse000770 1 H25 H 2.3249 -0.4276 25 bmse000770 1 H33 H 3.7320 -3.1550 26 bmse000770 1 H32 H 2.0000 -1.5350 27 bmse000770 1 H34 H 6.5380 -1.5350 28 bmse000770 1 H31 H 2.0000 1.4650 29 bmse000770 1 H22 H 4.5981 1.3450 30 bmse000770 1 H23 H 7.4040 1.3450 31 bmse000770 1 H20 H 4.5981 2.9650 32 bmse000770 1 H21 H 7.4040 2.9650 33 bmse000770 1 H19 H 6.0010 3.7750 34 bmse000770 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O18 O1 BMRB bmse000770 1 O15 O2 BMRB bmse000770 1 O14 O3 BMRB bmse000770 1 O17 O4 BMRB bmse000770 1 O16 O5 BMRB bmse000770 1 O13 O6 BMRB bmse000770 1 C10 C7 BMRB bmse000770 1 C9 C8 BMRB bmse000770 1 C11 C9 BMRB bmse000770 1 C8 C10 BMRB bmse000770 1 C12 C11 BMRB bmse000770 1 C6 C12 BMRB bmse000770 1 C7 C13 BMRB bmse000770 1 C4 C14 BMRB bmse000770 1 C5 C15 BMRB bmse000770 1 C2 C16 BMRB bmse000770 1 C3 C17 BMRB bmse000770 1 C1 C18 BMRB bmse000770 1 H28 H19 BMRB bmse000770 1 H27 H20 BMRB bmse000770 1 H29 H21 BMRB bmse000770 1 H26 H22 BMRB bmse000770 1 H30 H23 BMRB bmse000770 1 H24 H24 BMRB bmse000770 1 H25 H25 BMRB bmse000770 1 H33 H26 BMRB bmse000770 1 H32 H27 BMRB bmse000770 1 H34 H28 BMRB bmse000770 1 H31 H29 BMRB bmse000770 1 H22 H30 BMRB bmse000770 1 H23 H31 BMRB bmse000770 1 H20 H32 BMRB bmse000770 1 H21 H33 BMRB bmse000770 1 H19 H34 BMRB bmse000770 1 O18 O18 ALATIS bmse000770 1 O15 O15 ALATIS bmse000770 1 O14 O14 ALATIS bmse000770 1 O17 O17 ALATIS bmse000770 1 O16 O16 ALATIS bmse000770 1 O13 O13 ALATIS bmse000770 1 C10 C10 ALATIS bmse000770 1 C9 C9 ALATIS bmse000770 1 C11 C11 ALATIS bmse000770 1 C8 C8 ALATIS bmse000770 1 C12 C12 ALATIS bmse000770 1 C6 C6 ALATIS bmse000770 1 C7 C7 ALATIS bmse000770 1 C4 C4 ALATIS bmse000770 1 C5 C5 ALATIS bmse000770 1 C2 C2 ALATIS bmse000770 1 C3 C3 ALATIS bmse000770 1 C1 C1 ALATIS bmse000770 1 H28 H28 ALATIS bmse000770 1 H27 H27 ALATIS bmse000770 1 H29 H29 ALATIS bmse000770 1 H26 H26 ALATIS bmse000770 1 H30 H30 ALATIS bmse000770 1 H24 H24 ALATIS bmse000770 1 H25 H25 ALATIS bmse000770 1 H33 H33 ALATIS bmse000770 1 H32 H32 ALATIS bmse000770 1 H34 H34 ALATIS bmse000770 1 H31 H31 ALATIS bmse000770 1 H22 H22 ALATIS bmse000770 1 H23 H23 ALATIS bmse000770 1 H20 H20 ALATIS bmse000770 1 H21 H21 ALATIS bmse000770 1 H19 H19 ALATIS bmse000770 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 O18 C8 bmse000770 1 2 covalent SING O18 C12 bmse000770 1 3 covalent SING C10 O15 bmse000770 1 4 covalent SING O15 H33 bmse000770 1 5 covalent SING C9 O14 bmse000770 1 6 covalent SING O14 H32 bmse000770 1 7 covalent SING C12 O17 bmse000770 1 8 covalent SING O17 C7 bmse000770 1 9 covalent SING C11 O16 bmse000770 1 10 covalent SING O16 H34 bmse000770 1 11 covalent SING O13 C6 bmse000770 1 12 covalent SING O13 H31 bmse000770 1 13 covalent SING C10 C9 bmse000770 1 14 covalent SING C10 C11 bmse000770 1 15 covalent SING C10 H28 bmse000770 1 16 covalent SING C9 C8 bmse000770 1 17 covalent SING C9 H27 bmse000770 1 18 covalent SING C11 C12 bmse000770 1 19 covalent SING C11 H29 bmse000770 1 20 covalent SING C8 C6 bmse000770 1 21 covalent SING C8 H26 bmse000770 1 22 covalent SING C12 H30 bmse000770 1 23 covalent SING C6 H24 bmse000770 1 24 covalent SING C6 H25 bmse000770 1 25 covalent DOUB C7 C4 bmse000770 1 26 covalent SING C7 C5 bmse000770 1 27 covalent SING C4 C2 bmse000770 1 28 covalent SING C4 H22 bmse000770 1 29 covalent DOUB C5 C3 bmse000770 1 30 covalent SING C5 H23 bmse000770 1 31 covalent DOUB C2 C1 bmse000770 1 32 covalent SING C2 H20 bmse000770 1 33 covalent SING C3 C1 bmse000770 1 34 covalent SING C3 H21 bmse000770 1 35 covalent SING C1 H19 bmse000770 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 111677895 sid 'Phenyl beta-D-glucoside' 'matching entry' bmse000770 1 yes PubChem 65080 cid 'Phenyl beta-D-glucoside' 'matching entry' bmse000770 1 yes CAS 62505-72-0 ? 'Phenyl beta-D-glucoside' 'matching entry' bmse000770 1 yes PubChem 5995 sid 'Phenyl beta-D-glucoside' 'matching entry' bmse000770 1 yes MMCD cq_01874 ? 'Phenyl beta-D-glucoside' 'matching entry' bmse000770 1 no PubChem 813190 sid 'Phenyl beta-D-glucoside' 'matching entry' bmse000770 1 no PubChem 12216808 sid 'Phenyl beta-D-glucoside' 'matching entry' bmse000770 1 no PubChem 84974700 sid 'Phenyl beta-D-glucoside' 'matching entry' bmse000770 1 no PubChem 13776 sid 'Phenyl beta-D-glucoside' 'matching entry' bmse000770 1 no 'CAS Registry' 1464-44-4 'registry number' 'Phenyl beta-D-glucoside' 'matching entry' bmse000770 1 no KEGG C03097 'compound ID' 'Phenyl beta-D-glucoside' 'matching entry' bmse000770 1 no BioCyc CPD0-1667 ? 'Phenyl beta-D-glucoside' 'matching entry' bmse000770 1 no NIAID 186138 ? 'Phenyl beta-D-glucoside' 'matching entry' bmse000770 1 no ZINC ZINC04096022 ? 'Phenyl beta-D-glucoside' 'matching entry' bmse000770 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 bmse000770 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000770 _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.Entry_ID _Sample_component.Sample_ID 1 'Phenyl beta-D-glucoside' 'natural abundance' 1 $Phenyl-beta-D-glucoside Solute 100 mM sigma/aldrich 'Phenyl beta-D-glucoside' bmse000770 1 2 methanol '100% deuterated' ? ? Solvent 100 % ? ? bmse000770 1 3 TMS ? ? ? Reference 0.05 mM ? ? bmse000770 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 bmse000770 _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 bmse000770 1 temperature 298 K bmse000770 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000770 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000770 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000770 1 Processing bmse000770 1 'Data analysis' bmse000770 1 'Peak picking' bmse000770 1 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 bmse000770 _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 bmse000770 _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 bmse000770 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000770 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000770 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000770 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000770 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000770 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000770 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000770 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' bmse000770 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000770 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000770 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000770 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000770 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000770 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000770 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000770 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000770 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000770 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000770 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000770 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000770 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000770 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000770 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000770 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 bmse000770 _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 bmse000770 1 C 13 TMS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000770 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 bmse000770 _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 bmse000770 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000770 1 3 '1D 13C' 1 $sample_1 bmse000770 1 4 '1D DEPT90' 1 $sample_1 bmse000770 1 5 '1D DEPT135' 1 $sample_1 bmse000770 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000770 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000770 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000770 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_1 bmse000770 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 C10 C 13 78.132 4 C7 bmse000770 1 2 1 1 1 C10 C 13 77.989 4 C7 bmse000770 1 3 1 1 1 C10 C 13 71.368 4 C7 bmse000770 1 4 1 1 1 C9 C 13 78.132 4 C8 bmse000770 1 5 1 1 1 C9 C 13 77.989 4 C8 bmse000770 1 6 1 1 1 C9 C 13 71.368 4 C8 bmse000770 1 7 1 1 1 C11 C 13 74.934 1 C9 bmse000770 1 8 1 1 1 C8 C 13 78.132 4 C10 bmse000770 1 9 1 1 1 C8 C 13 77.989 4 C10 bmse000770 1 10 1 1 1 C8 C 13 71.368 4 C10 bmse000770 1 11 1 1 1 C12 C 13 102.285 1 C11 bmse000770 1 12 1 1 1 C6 C 13 62.502 1 C12 bmse000770 1 13 1 1 1 C7 C 13 159.185 1 C13 bmse000770 1 14 1 1 1 C4 C 13 117.734 1 C14 bmse000770 1 15 1 1 1 C5 C 13 117.734 1 C15 bmse000770 1 16 1 1 1 C2 C 13 130.434 1 C16 bmse000770 1 17 1 1 1 C3 C 13 130.434 1 C17 bmse000770 1 18 1 1 1 C1 C 13 123.366 1 C18 bmse000770 1 19 1 1 1 H28 H 1 3.412 4 H19 bmse000770 1 20 1 1 1 H27 H 1 3.412 4 H20 bmse000770 1 21 1 1 1 H29 H 1 3.412 4 H21 bmse000770 1 22 1 1 1 H26 H 1 3.412 4 H22 bmse000770 1 23 1 1 1 H30 H 1 4.905 1 H23 bmse000770 1 24 1 1 1 H24 H 1 3.887 2 H24 bmse000770 1 25 1 1 1 H24 H 1 3.694 2 H24 bmse000770 1 26 1 1 1 H25 H 1 3.887 2 H25 bmse000770 1 27 1 1 1 H25 H 1 3.694 2 H25 bmse000770 1 28 1 1 1 H22 H 1 7.086 1 H30 bmse000770 1 29 1 1 1 H23 H 1 7.086 1 H31 bmse000770 1 30 1 1 1 H20 H 1 7.270 1 H32 bmse000770 1 31 1 1 1 H21 H 1 7.270 1 H33 bmse000770 1 32 1 1 1 H19 H 1 6.991 1 H34 bmse000770 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 bmse000770 1 1 4 bmse000770 1 1 8 bmse000770 1 2 2 bmse000770 1 2 5 bmse000770 1 2 9 bmse000770 1 3 3 bmse000770 1 3 6 bmse000770 1 3 10 bmse000770 1 4 19 bmse000770 1 4 20 bmse000770 1 4 21 bmse000770 1 4 22 bmse000770 1 5 24 bmse000770 1 5 26 bmse000770 1 6 25 bmse000770 1 6 27 bmse000770 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 bmse000770 _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' 6493.50649350649 bmse000770 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 1 $software_1 bmse000770 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000770 1 2 bmse000770 1 3 bmse000770 1 4 bmse000770 1 5 bmse000770 1 6 bmse000770 1 7 bmse000770 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 2 0.5 integration bmse000770 1 2 2 0.5 integration bmse000770 1 3 1 0.5 integration bmse000770 1 4 ? 0.5 integration bmse000770 1 5 1 0.5 integration bmse000770 1 6 1 0.5 integration bmse000770 1 7 4.3 ? integration bmse000770 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 7.270 t bmse000770 1 2 1 7.086 d bmse000770 1 3 1 6.991 t bmse000770 1 4 1 4.905 ? bmse000770 1 5 1 3.887 dd bmse000770 1 6 1 3.694 dd bmse000770 1 7 1 3.412 m bmse000770 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.270 1 1 1 1 H20 ? bmse000770 1 1 1 7.270 1 1 1 1 H21 ? bmse000770 1 2 1 7.086 1 1 1 1 H22 ? bmse000770 1 2 1 7.086 1 1 1 1 H23 ? bmse000770 1 3 1 6.991 1 1 1 1 H19 ? bmse000770 1 4 1 4.905 1 1 1 1 H30 buriedundersolventpeak bmse000770 1 5 1 3.887 1 1 1 1 H24 ? bmse000770 1 5 1 3.887 1 1 1 1 H25 ? bmse000770 1 6 1 3.694 1 1 1 1 H24 ? bmse000770 1 6 1 3.694 1 1 1 1 H25 ? bmse000770 1 7 1 3.412 1 1 1 1 H28 ? bmse000770 1 7 1 3.412 1 1 1 1 H27 ? bmse000770 1 7 1 3.412 1 1 1 1 H29 ? bmse000770 1 7 1 3.412 1 1 1 1 H26 ? bmse000770 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000770 1 2 bmse000770 1 3 bmse000770 1 4 bmse000770 1 5 bmse000770 1 6 bmse000770 1 7 bmse000770 1 8 bmse000770 1 9 bmse000770 1 10 bmse000770 1 11 bmse000770 1 12 bmse000770 1 13 bmse000770 1 14 bmse000770 1 15 bmse000770 1 16 bmse000770 1 17 bmse000770 1 18 bmse000770 1 19 bmse000770 1 20 bmse000770 1 21 bmse000770 1 22 bmse000770 1 23 bmse000770 1 24 bmse000770 1 25 bmse000770 1 26 bmse000770 1 27 bmse000770 1 28 bmse000770 1 29 bmse000770 1 30 bmse000770 1 31 bmse000770 1 32 bmse000770 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 3.73 Height bmse000770 1 2 1.49 Height bmse000770 1 3 5.84 Height bmse000770 1 4 6.32 Height bmse000770 1 5 5.05 Height bmse000770 1 6 7.35 Height bmse000770 1 7 5.91 Height bmse000770 1 8 1.99 Height bmse000770 1 9 3.57 Height bmse000770 1 10 1.61 Height bmse000770 1 11 2.75 Height bmse000770 1 12 2.91 Height bmse000770 1 13 3.54 Height bmse000770 1 14 3.50 Height bmse000770 1 15 3.00 Height bmse000770 1 16 3.23 Height bmse000770 1 17 2.43 Height bmse000770 1 18 2.57 Height bmse000770 1 19 5.25 Height bmse000770 1 20 5.14 Height bmse000770 1 21 6.88 Height bmse000770 1 22 1.39 Height bmse000770 1 23 2.58 Height bmse000770 1 24 2.73 Height bmse000770 1 25 2.80 Height bmse000770 1 26 2.72 Height bmse000770 1 27 3.12 Height bmse000770 1 28 1.70 Height bmse000770 1 29 1.23 Height bmse000770 1 30 1.98 Height bmse000770 1 31 0.74 Height bmse000770 1 32 0.80 Height bmse000770 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 7.2858 bmse000770 1 2 1 7.2821 bmse000770 1 3 1 7.2708 bmse000770 1 4 1 7.2687 bmse000770 1 5 1 7.2538 bmse000770 1 6 1 7.0943 bmse000770 1 7 1 7.0786 bmse000770 1 8 1 7.0062 bmse000770 1 9 1 6.9915 bmse000770 1 10 1 6.9767 bmse000770 1 11 1 3.8997 bmse000770 1 12 1 3.8957 bmse000770 1 13 1 3.8756 bmse000770 1 14 1 3.8715 bmse000770 1 15 1 3.7123 bmse000770 1 16 1 3.7017 bmse000770 1 17 1 3.6882 bmse000770 1 18 1 3.6774 bmse000770 1 19 1 3.4647 bmse000770 1 20 1 3.4568 bmse000770 1 21 1 3.4496 bmse000770 1 22 1 3.4385 bmse000770 1 23 1 3.4305 bmse000770 1 24 1 3.4261 bmse000770 1 25 1 3.4196 bmse000770 1 26 1 3.4156 bmse000770 1 27 1 3.4046 bmse000770 1 28 1 3.3959 bmse000770 1 29 1 3.3900 bmse000770 1 30 1 3.3868 bmse000770 1 31 1 3.3766 bmse000770 1 32 1 3.3682 bmse000770 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 bmse000770 _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' 29761.9047619048 bmse000770 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 1 $software_1 bmse000770 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000770 2 2 bmse000770 2 3 bmse000770 2 4 bmse000770 2 5 bmse000770 2 6 bmse000770 2 7 bmse000770 2 8 bmse000770 2 9 bmse000770 2 10 bmse000770 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 1 159.185 bmse000770 2 2 1 130.434 bmse000770 2 3 1 123.366 bmse000770 2 4 1 117.734 bmse000770 2 5 1 102.285 bmse000770 2 6 1 78.132 bmse000770 2 7 1 77.989 bmse000770 2 8 1 74.934 bmse000770 2 9 1 71.368 bmse000770 2 10 1 62.502 bmse000770 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 1 159.185 1 1 1 1 C7 bmse000770 2 2 1 130.434 1 1 1 1 C2 bmse000770 2 2 1 130.434 1 1 1 1 C3 bmse000770 2 3 1 123.366 1 1 1 1 C1 bmse000770 2 4 1 117.734 1 1 1 1 C4 bmse000770 2 4 1 117.734 1 1 1 1 C5 bmse000770 2 5 1 102.285 1 1 1 1 C12 bmse000770 2 6 1 78.132 1 1 1 1 C8 bmse000770 2 6 1 78.132 1 1 1 1 C10 bmse000770 2 6 1 78.132 1 1 1 1 C9 bmse000770 2 7 1 77.989 1 1 1 1 C8 bmse000770 2 7 1 77.989 1 1 1 1 C10 bmse000770 2 7 1 77.989 1 1 1 1 C9 bmse000770 2 8 1 74.934 1 1 1 1 C11 bmse000770 2 9 1 71.368 1 1 1 1 C8 bmse000770 2 9 1 71.368 1 1 1 1 C10 bmse000770 2 9 1 71.368 1 1 1 1 C9 bmse000770 2 10 1 62.502 1 1 1 1 C6 bmse000770 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000770 2 2 bmse000770 2 3 bmse000770 2 4 bmse000770 2 5 bmse000770 2 6 bmse000770 2 7 bmse000770 2 8 bmse000770 2 9 bmse000770 2 10 bmse000770 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 1.38 Height bmse000770 2 2 4.40 Height bmse000770 2 3 2.12 Height bmse000770 2 4 5.70 Height bmse000770 2 5 2.50 Height bmse000770 2 6 2.64 Height bmse000770 2 7 2.21 Height bmse000770 2 8 2.17 Height bmse000770 2 9 2.39 Height bmse000770 2 10 2.15 Height bmse000770 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 1 159.1849 bmse000770 2 2 1 130.4343 bmse000770 2 3 1 123.3658 bmse000770 2 4 1 117.7338 bmse000770 2 5 1 102.2853 bmse000770 2 6 1 78.1320 bmse000770 2 7 1 77.9885 bmse000770 2 8 1 74.9341 bmse000770 2 9 1 71.3684 bmse000770 2 10 1 62.5016 bmse000770 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 bmse000770 _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' 29761.9047619048 bmse000770 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 1 $software_1 bmse000770 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000770 3 2 bmse000770 3 3 bmse000770 3 4 bmse000770 3 5 bmse000770 3 6 bmse000770 3 7 bmse000770 3 8 bmse000770 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 1 130.435 bmse000770 3 2 1 123.366 bmse000770 3 3 1 117.734 bmse000770 3 4 1 102.286 bmse000770 3 5 1 78.133 bmse000770 3 6 1 77.989 bmse000770 3 7 1 74.934 bmse000770 3 8 1 71.369 bmse000770 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 1 130.435 1 1 1 1 C2 bmse000770 3 1 1 130.435 1 1 1 1 C3 bmse000770 3 2 1 123.366 1 1 1 1 C1 bmse000770 3 3 1 117.734 1 1 1 1 C4 bmse000770 3 3 1 117.734 1 1 1 1 C5 bmse000770 3 4 1 102.286 1 1 1 1 C12 bmse000770 3 5 1 78.133 1 1 1 1 C8 bmse000770 3 5 1 78.133 1 1 1 1 C10 bmse000770 3 5 1 78.133 1 1 1 1 C9 bmse000770 3 6 1 77.989 1 1 1 1 C8 bmse000770 3 6 1 77.989 1 1 1 1 C10 bmse000770 3 6 1 77.989 1 1 1 1 C9 bmse000770 3 7 1 74.934 1 1 1 1 C11 bmse000770 3 8 1 71.369 1 1 1 1 C8 bmse000770 3 8 1 71.369 1 1 1 1 C10 bmse000770 3 8 1 71.369 1 1 1 1 C9 bmse000770 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 bmse000770 _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' 29761.9047619048 bmse000770 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 1 $software_1 bmse000770 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000770 4 2 bmse000770 4 3 bmse000770 4 4 bmse000770 4 5 bmse000770 4 6 bmse000770 4 7 bmse000770 4 8 bmse000770 4 9 bmse000770 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 1 130.435 positive bmse000770 4 2 1 123.367 positive bmse000770 4 3 1 117.734 positive bmse000770 4 4 1 102.286 positive bmse000770 4 5 1 78.133 positive bmse000770 4 6 1 77.989 positive bmse000770 4 7 1 74.935 positive bmse000770 4 8 1 71.369 positive bmse000770 4 9 1 62.502 negative bmse000770 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 1 130.435 1 1 1 1 C2 bmse000770 4 1 1 130.435 1 1 1 1 C3 bmse000770 4 2 1 123.367 1 1 1 1 C1 bmse000770 4 3 1 117.734 1 1 1 1 C4 bmse000770 4 3 1 117.734 1 1 1 1 C5 bmse000770 4 4 1 102.286 1 1 1 1 C12 bmse000770 4 5 1 78.133 1 1 1 1 C8 bmse000770 4 5 1 78.133 1 1 1 1 C10 bmse000770 4 5 1 78.133 1 1 1 1 C9 bmse000770 4 6 1 77.989 1 1 1 1 C8 bmse000770 4 6 1 77.989 1 1 1 1 C10 bmse000770 4 6 1 77.989 1 1 1 1 C9 bmse000770 4 7 1 74.935 1 1 1 1 C11 bmse000770 4 8 1 71.369 1 1 1 1 C8 bmse000770 4 8 1 71.369 1 1 1 1 C10 bmse000770 4 8 1 71.369 1 1 1 1 C9 bmse000770 4 9 1 62.502 1 1 1 1 C6 bmse000770 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 bmse000770 _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' 6493.50649350649 bmse000770 5 2 C 13 'Full C' 18854.049891114 bmse000770 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 bmse000770 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000770 5 2 bmse000770 5 3 bmse000770 5 4 bmse000770 5 5 bmse000770 5 6 bmse000770 5 7 bmse000770 5 8 bmse000770 5 9 bmse000770 5 10 bmse000770 5 11 bmse000770 5 12 bmse000770 5 13 bmse000770 5 14 bmse000770 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 7.270 1JCH bmse000770 5 1 2 130.420 1JCH bmse000770 5 2 1 6.990 1JCH bmse000770 5 2 2 123.330 1JCH bmse000770 5 3 1 7.090 1JCH bmse000770 5 3 2 117.680 1JCH bmse000770 5 4 1 4.890 1JCH bmse000770 5 4 2 102.230 1JCH bmse000770 5 5 1 3.440 1JCH bmse000770 5 5 2 77.960 1JCH bmse000770 5 6 1 3.460 1JCH bmse000770 5 6 2 74.900 1JCH bmse000770 5 7 1 3.400 1JCH bmse000770 5 7 2 71.330 1JCH bmse000770 5 8 1 3.880 1JCH bmse000770 5 8 2 62.430 1JCH bmse000770 5 9 1 3.700 1JCH bmse000770 5 9 2 62.430 1JCH bmse000770 5 10 1 7.080 LR bmse000770 5 10 2 130.340 LR bmse000770 5 11 1 6.990 LR bmse000770 5 11 2 130.340 LR bmse000770 5 12 1 7.270 LR bmse000770 5 12 2 123.270 LR bmse000770 5 13 1 7.270 LR bmse000770 5 13 2 117.660 LR bmse000770 5 14 1 4.890 LR bmse000770 5 14 2 74.880 LR bmse000770 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 7.270 1 1 1 1 H20 bmse000770 5 1 1 7.270 1 1 1 1 H21 bmse000770 5 1 2 130.420 1 1 1 1 C2 bmse000770 5 1 2 130.420 1 1 1 1 C3 bmse000770 5 2 1 6.990 1 1 1 1 H19 bmse000770 5 2 2 123.330 1 1 1 1 C1 bmse000770 5 3 1 7.090 1 1 1 1 H22 bmse000770 5 3 1 7.090 1 1 1 1 H23 bmse000770 5 3 2 117.680 1 1 1 1 C4 bmse000770 5 3 2 117.680 1 1 1 1 C5 bmse000770 5 4 1 4.890 1 1 1 1 H30 bmse000770 5 4 2 102.230 1 1 1 1 C12 bmse000770 5 5 1 3.440 1 1 1 1 H28 bmse000770 5 5 1 3.440 1 1 1 1 H27 bmse000770 5 5 1 3.440 1 1 1 1 H26 bmse000770 5 5 2 77.960 1 1 1 1 C8 bmse000770 5 5 2 77.960 1 1 1 1 C10 bmse000770 5 5 2 77.960 1 1 1 1 C9 bmse000770 5 6 1 3.460 1 1 1 1 H29 bmse000770 5 6 2 74.900 1 1 1 1 C11 bmse000770 5 7 1 3.400 1 1 1 1 H28 bmse000770 5 7 1 3.400 1 1 1 1 H27 bmse000770 5 7 1 3.400 1 1 1 1 H26 bmse000770 5 7 2 71.330 1 1 1 1 C8 bmse000770 5 7 2 71.330 1 1 1 1 C10 bmse000770 5 7 2 71.330 1 1 1 1 C9 bmse000770 5 8 1 3.880 1 1 1 1 H24 bmse000770 5 8 1 3.880 1 1 1 1 H25 bmse000770 5 8 2 62.430 1 1 1 1 C6 bmse000770 5 9 1 3.700 1 1 1 1 H24 bmse000770 5 9 1 3.700 1 1 1 1 H25 bmse000770 5 9 2 62.430 1 1 1 1 C6 bmse000770 5 10 1 7.080 1 1 1 1 H22 bmse000770 5 10 1 7.080 1 1 1 1 H23 bmse000770 5 10 2 130.340 1 1 1 1 C2 bmse000770 5 10 2 130.340 1 1 1 1 C3 bmse000770 5 11 1 6.990 1 1 1 1 H19 bmse000770 5 11 2 130.340 1 1 1 1 C2 bmse000770 5 11 2 130.340 1 1 1 1 C3 bmse000770 5 12 1 7.270 1 1 1 1 H20 bmse000770 5 12 1 7.270 1 1 1 1 H21 bmse000770 5 12 2 123.270 1 1 1 1 C1 bmse000770 5 13 1 7.270 1 1 1 1 H20 bmse000770 5 13 1 7.270 1 1 1 1 H21 bmse000770 5 13 2 117.660 1 1 1 1 C4 bmse000770 5 13 2 117.660 1 1 1 1 C5 bmse000770 5 14 1 4.890 1 1 1 1 H30 bmse000770 5 14 2 74.880 1 1 1 1 C11 bmse000770 5 stop_ save_