data_bmse000655 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000655 _Entry.Title cis_1_2_dihydronaphthalene_1_2_diol _Entry.Version_type update _Entry.Submission_date 2009-11-06 _Entry.Accession_date 2009-11-06 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2009-11-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000655 _Entry.BMRB_internal_directory_name cis_1_2_dihydronaphthalene_1_2_diol loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000655 2 Mark Anderson E. bmse000655 3 John Markley L. bmse000655 4 Ravi Rapolu ? bmse000655 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 bmse000655 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000655 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 10 bmse000655 '1H chemical shifts' 8 bmse000655 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 . . 2009-11-06 2009-11-06 original BMRB 'Original spectra from MMC' bmse000655 2 . . 2010-04-21 2009-11-06 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000655 3 . . 2010-11-12 2009-11-06 update BMRB 'Reset sweep widths to those found in parameter files' bmse000655 4 . . 2010-11-12 2009-11-06 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000655 5 . . 2010-11-30 2009-11-06 update BMRB 'Added 1 PDB ID to Chem_comp_db_link' bmse000655 6 . . 2011-03-04 2009-11-06 update BMRB 'Fixed peak list ID issue' bmse000655 7 . . 2011-04-04 2009-11-06 update BMRB 'Added Provenance tag to chem_comp' bmse000655 8 . . 2011-04-11 2009-11-06 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000655 9 . . 2011-09-09 2009-11-06 update BMRB 'Brought up to date with latest Dictionary' bmse000655 10 . . 2011-12-14 2009-11-06 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000655 11 . . 2012-09-13 2009-11-06 update BMRB 'Added PubChem SID 111677793 to database loop' bmse000655 12 . . 2012-10-17 2009-11-06 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000655 13 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000655 14 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000655 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000655 _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. bmse000655 1 2 T. Barrett T. ? bmse000655 1 3 D. Benson D. A. bmse000655 1 4 S. Bryant S. H. bmse000655 1 5 K. Canese K. ? bmse000655 1 6 V. Chetvenin V. ? bmse000655 1 7 D. Church D. M. bmse000655 1 8 M. DiCuccio M. ? bmse000655 1 9 R. Edgar R. ? bmse000655 1 10 S. Federhen S. ? bmse000655 1 11 L. Geer L. Y. bmse000655 1 12 W. Helmberg W. ? bmse000655 1 13 Y. Kapustin Y. ? bmse000655 1 14 D. Kenton D. L. bmse000655 1 15 O. Khovayko O. ? bmse000655 1 16 D. Lipman D. J. bmse000655 1 17 T. Madden T. L. bmse000655 1 18 D. Maglott D. R. bmse000655 1 19 J. Ostell J. ? bmse000655 1 20 K. Pruitt K. D. bmse000655 1 21 G. Schuler G. D. bmse000655 1 22 L. Schriml L. M. bmse000655 1 23 E. Sequeira E. ? bmse000655 1 24 S. Sherry S. T. bmse000655 1 25 K. Sirotkin K. ? bmse000655 1 26 A. Souvorov A. ? bmse000655 1 27 G. Starchenko G. ? bmse000655 1 28 T. Suzek T. O. bmse000655 1 29 R. Tatusov R. ? bmse000655 1 30 T. Tatusova T. A. bmse000655 1 31 L. Bagner L. ? bmse000655 1 32 E. Yaschenko E. ? bmse000655 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000655 _Assembly.ID 1 _Assembly.Name cis-1,2-dihydronaphthalene-1,2-diol _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 cis-1,2-dihydronaphthalene-1,2-diol 1 $cis-1,2-dihydronaphthalene-1,2-diol yes native no no bmse000655 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cis-1,2-dihydronaphthalene-1,2-diol _Entity.Sf_category entity _Entity.Sf_framecode cis-1,2-dihydronaphthalene-1,2-diol _Entity.Entry_ID bmse000655 _Entity.ID 1 _Entity.Name cis-1,2-dihydronaphthalene-1,2-diol _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 bmse000655 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 bmse000655 _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 $cis-1,2-dihydronaphthalene-1,2-diol n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000655 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 bmse000655 _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 $cis-1,2-dihydronaphthalene-1,2-diol 'chemical synthesis' bmse000655 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 bmse000655 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name cis-1,2-dihydronaphthalene-1,2-diol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000655 _Chem_comp.InChI_code InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H10 O2' _Chem_comp.Formula_weight 162.1852 _Chem_comp.Formula_mono_iso_wt_nat 162.0680795652 _Chem_comp.Formula_mono_iso_wt_13C 172.1016279432 _Chem_comp.Formula_mono_iso_wt_15N 162.0680795652 _Chem_comp.Formula_mono_iso_wt_13C_15N 172.1016279432 _Chem_comp.Image_file_name bmse000655.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000655.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 cis-1,2-dihydronaphthalene-1,2-diol synonym bmse000655 1 cis-1,2-Dihydronaphthalene-1,2-diol synonym bmse000655 1 (1R,2S)-1,2-Dihydronaphthalene-1,2-diol synonym bmse000655 1 3,4-dihydronaphthalene-3,4-diol synonym bmse000655 1 'Naphthalene dihydrodiol' synonym bmse000655 1 (1R,2S)-cis-1,2-Dihydro-1,2-dihydroxynaphthalene synonym bmse000655 1 'cis naphthalene dihydrodiol' synonym bmse000655 1 cis-1,2-dihydroxy-1,2-dihydronaphthalene synonym bmse000655 1 (1R,2S)-1,2-dihydronaphthalene-1,2-diol synonym bmse000655 1 (1R,2S)-naphthalene-1,2-dihydrodiol synonym bmse000655 1 '(1R, 2S)-1,2-dihydronaphthalene-1,2-diol' synonym bmse000655 1 cis-1,2-Dihydroxy-1,2-dihydronaphthalene synonym bmse000655 1 (1R,2S)-cis-1,2-Dihydro-1,2-naphthalenediol synonym bmse000655 1 (1R,2S)-1,2-dihydro-1,2-dihyroxynaphthalene synonym bmse000655 1 '(1R, 2S)-CIS 1,2 DIHYDROXY-1,2-DIHYDRONAPHTHALENE' synonym bmse000655 1 CIS-12-DIHYDRONAPHTHALENE-12-DIOL synonym bmse000655 1 (1R-cis)-1,2-Dihydro-1,2-naphthalenediol synonym bmse000655 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/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1 INCHI na na bmse000655 1 InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1 INCHI ALATIS 3.003 bmse000655 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 (1R,2S)-1,2-dihydronaphthalene-1,2-diol PUBCHEM_IUPAC_NAME bmse000655 1 (1R,2S)-1,2-dihydronaphthalene-1,2-diol PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000655 1 (1R,2S)-1,2-dihydronaphthalene-1,2-diol PUBCHEM_IUPAC_OPENEYE_NAME bmse000655 1 (1R,2S)-1,2-dihydronaphthalene-1,2-diol PUBCHEM_IUPAC_CAS_NAME bmse000655 1 (1R,2S)-1,2-dihydronaphthalene-1,2-diol PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000655 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1=CC=C2C(C(C=CC2=C1)O)O bmse000655 1 isomeric C1=CC=C2[C@H]([C@H](C=CC2=C1)O)O bmse000655 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 O12 O 4.2690 -1.3623 1 bmse000655 1 O11 O 2.5369 -0.3623 2 bmse000655 1 C10 C 4.2690 -0.3623 3 bmse000655 1 C9 C 3.4030 0.1377 4 bmse000655 1 C8 C 5.1350 0.1377 5 bmse000655 1 C7 C 5.1350 1.1377 6 bmse000655 1 C6 C 3.4030 1.1377 7 bmse000655 1 C5 C 4.2690 1.6377 8 bmse000655 1 C4 C 6.0290 -0.3970 9 bmse000655 1 C3 C 6.0290 1.6723 10 bmse000655 1 C2 C 6.9350 0.1169 11 bmse000655 1 C1 C 6.9350 1.1585 12 bmse000655 1 H20 H 4.8059 -0.6723 13 bmse000655 1 H19 H 3.4030 -0.4823 14 bmse000655 1 H18 H 2.8660 1.4477 15 bmse000655 1 H17 H 4.2690 2.2577 16 bmse000655 1 H16 H 6.0218 -1.0170 17 bmse000655 1 H15 H 6.0218 2.2923 18 bmse000655 1 H14 H 7.4708 -0.1952 19 bmse000655 1 H13 H 7.4708 1.4706 20 bmse000655 1 H22 H 3.7321 -1.6723 21 bmse000655 1 H21 H 2.0000 -0.0523 22 bmse000655 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O12 O1 BMRB bmse000655 1 O11 O2 BMRB bmse000655 1 C10 C3 BMRB bmse000655 1 C9 C4 BMRB bmse000655 1 C8 C5 BMRB bmse000655 1 C7 C6 BMRB bmse000655 1 C6 C7 BMRB bmse000655 1 C5 C8 BMRB bmse000655 1 C4 C9 BMRB bmse000655 1 C3 C10 BMRB bmse000655 1 C2 C11 BMRB bmse000655 1 C1 C12 BMRB bmse000655 1 H20 H13 BMRB bmse000655 1 H19 H14 BMRB bmse000655 1 H18 H15 BMRB bmse000655 1 H17 H16 BMRB bmse000655 1 H16 H17 BMRB bmse000655 1 H15 H18 BMRB bmse000655 1 H14 H19 BMRB bmse000655 1 H13 H20 BMRB bmse000655 1 H22 H21 BMRB bmse000655 1 H21 H22 BMRB bmse000655 1 O12 O12 ALATIS bmse000655 1 O11 O11 ALATIS bmse000655 1 C10 C10 ALATIS bmse000655 1 C9 C9 ALATIS bmse000655 1 C8 C8 ALATIS bmse000655 1 C7 C7 ALATIS bmse000655 1 C6 C6 ALATIS bmse000655 1 C5 C5 ALATIS bmse000655 1 C4 C4 ALATIS bmse000655 1 C3 C3 ALATIS bmse000655 1 C2 C2 ALATIS bmse000655 1 C1 C1 ALATIS bmse000655 1 H20 H20 ALATIS bmse000655 1 H19 H19 ALATIS bmse000655 1 H18 H18 ALATIS bmse000655 1 H17 H17 ALATIS bmse000655 1 H16 H16 ALATIS bmse000655 1 H15 H15 ALATIS bmse000655 1 H14 H14 ALATIS bmse000655 1 H13 H13 ALATIS bmse000655 1 H22 H22 ALATIS bmse000655 1 H21 H21 ALATIS bmse000655 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 C10 O12 bmse000655 1 2 covalent SING O12 H22 bmse000655 1 3 covalent SING C9 O11 bmse000655 1 4 covalent SING O11 H21 bmse000655 1 5 covalent SING C10 C9 bmse000655 1 6 covalent SING C10 C8 bmse000655 1 7 covalent SING C10 H20 bmse000655 1 8 covalent SING C9 C6 bmse000655 1 9 covalent SING C9 H19 bmse000655 1 10 covalent SING C8 C7 bmse000655 1 11 covalent DOUB C8 C4 bmse000655 1 12 covalent SING C7 C5 bmse000655 1 13 covalent DOUB C7 C3 bmse000655 1 14 covalent DOUB C6 C5 bmse000655 1 15 covalent SING C6 H18 bmse000655 1 16 covalent SING C5 H17 bmse000655 1 17 covalent SING C4 C2 bmse000655 1 18 covalent SING C4 H16 bmse000655 1 19 covalent SING C3 C1 bmse000655 1 20 covalent SING C3 H15 bmse000655 1 21 covalent DOUB C2 C1 bmse000655 1 22 covalent SING C2 H14 bmse000655 1 23 covalent SING C1 H13 bmse000655 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 111677793 sid cis-1,2-dihydronaphthalene-1,2-diol 'matching entry' bmse000655 1 no PubChem 440294 cid cis-1,2-dihydronaphthalene-1,2-diol 'matching entry' bmse000655 1 no PubChem 57393801 sid cis-1,2-dihydronaphthalene-1,2-diol 'matching entry' bmse000655 1 no PubChem 26697172 sid cis-1,2-dihydronaphthalene-1,2-diol 'matching entry' bmse000655 1 no PubChem 24863205 sid cis-1,2-dihydronaphthalene-1,2-diol 'matching entry' bmse000655 1 no PubChem 6972 sid cis-1,2-dihydronaphthalene-1,2-diol 'matching entry' bmse000655 1 no PubChem 14709518 sid cis-1,2-dihydronaphthalene-1,2-diol 'matching entry' bmse000655 1 no Sigma-Aldrich 37342_FLUKA ? cis-1,2-dihydronaphthalene-1,2-diol 'matching entry' bmse000655 1 no ChEBI CHEBI:44343 ? cis-1,2-dihydronaphthalene-1,2-diol 'matching entry' bmse000655 1 no KEGG C04314 'compound ID' cis-1,2-dihydronaphthalene-1,2-diol 'matching entry' bmse000655 1 no UM-BBD c0334 ? cis-1,2-dihydronaphthalene-1,2-diol 'matching entry' bmse000655 1 yes MMCD cq_02510 ? cis-1,2-dihydronaphthalene-1,2-diol 'matching entry' bmse000655 1 yes MDL MFCD00216514 ? cis-1,2-dihydronaphthalene-1,2-diol 'matching entry' bmse000655 1 no PDB NDH 'Chemical Component' cis-1,2-dihydronaphthalene-1,2-diol 'matching entry' bmse000655 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 bmse000655 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000655 _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 cis-1,2-dihydronaphthalene-1,2-diol 'natural abundance' 1 $cis-1,2-dihydronaphthalene-1,2-diol Solute 100 mM sigma cis-1,2-dihydronaphthalene-1,2-diol n/a bmse000655 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000655 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000655 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000655 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000655 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 bmse000655 _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 7.4 pH bmse000655 1 temperature 298 K bmse000655 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000655 _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' bmse000655 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000655 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000655 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000655 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000655 2 Processing bmse000655 2 'Data analysis' bmse000655 2 'Peak picking' bmse000655 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000655 _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' bmse000655 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000655 3 'Peak picking' bmse000655 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000655 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000655 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000655 4 'Peak picking' bmse000655 4 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 bmse000655 _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 bmse000655 _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 bmse000655 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000655 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000655 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000655 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000655 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000655 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000655 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000655 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' bmse000655 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000655 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000655 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000655 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000655 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000655 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000655 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000655 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000655 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000655 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000655 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000655 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000655 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000655 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000655 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000655 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 bmse000655 _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 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000655 1 C 13 DSS 'methyl protons' ppm 0.00 ? indirect 0.251449530 bmse000655 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 bmse000655 _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 bmse000655 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000655 1 3 '1D 13C' 1 $sample_1 bmse000655 1 4 '1D DEPT90' 1 $sample_1 bmse000655 1 5 '1D DEPT135' 1 $sample_1 bmse000655 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000655 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000655 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000655 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 bmse000655 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 72.98 1 C3 bmse000655 1 2 1 1 1 C9 C 13 70.552 1 C4 bmse000655 1 3 1 1 1 C8 C 13 137.652 1 C5 bmse000655 1 4 1 1 1 C7 C 13 134.802 1 C6 bmse000655 1 5 1 1 1 C6 C 13 131.457 4 C7 bmse000655 1 6 1 1 1 C5 C 13 131.258 4 C8 bmse000655 1 7 1 1 1 C4 C 13 131.139 4 C9 bmse000655 1 8 1 1 1 C3 C 13 130.915 4 C10 bmse000655 1 9 1 1 1 C2 C 13 129.889 4 C11 bmse000655 1 10 1 1 1 C1 C 13 129.651 4 C12 bmse000655 1 11 1 1 1 H20 H 1 4.718 1 H13 bmse000655 1 12 1 1 1 H19 H 1 4.463 1 H14 bmse000655 1 13 1 1 1 H18 H 1 7.462 4 H15 bmse000655 1 14 1 1 1 H17 H 1 7.351 4 H16 bmse000655 1 15 1 1 1 H16 H 1 7.231 4 H17 bmse000655 1 16 1 1 1 H15 H 1 6.618 4 H18 bmse000655 1 17 1 1 1 H14 H 1 6.027 4 H19 bmse000655 1 18 1 1 1 H13 H 1 7.462 4 H20 bmse000655 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 5 bmse000655 1 1 6 bmse000655 1 1 7 bmse000655 1 1 8 bmse000655 1 1 9 bmse000655 1 1 10 bmse000655 1 2 13 bmse000655 1 2 14 bmse000655 1 2 15 bmse000655 1 2 16 bmse000655 1 2 17 bmse000655 1 2 18 bmse000655 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 bmse000655 _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 bmse000655 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 bmse000655 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000655 1 2 bmse000655 1 3 bmse000655 1 4 bmse000655 1 5 bmse000655 1 6 bmse000655 1 7 bmse000655 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 integration bmse000655 1 2 2 integration bmse000655 1 3 1 integration bmse000655 1 4 1 integration bmse000655 1 5 1 integration bmse000655 1 6 1 integration bmse000655 1 7 1 integration bmse000655 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 7.462 d bmse000655 1 2 1 7.351 m bmse000655 1 3 1 7.231 d bmse000655 1 4 1 6.618 d bmse000655 1 5 1 6.027 dd bmse000655 1 6 1 4.718 d bmse000655 1 7 1 4.463 m bmse000655 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_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 7.462 1 1 1 H18 bmse000655 1 1 1 7.462 1 1 1 H17 bmse000655 1 1 1 7.462 1 1 1 H16 bmse000655 1 1 1 7.462 1 1 1 H15 bmse000655 1 1 1 7.462 1 1 1 H14 bmse000655 1 1 1 7.462 1 1 1 H13 bmse000655 1 2 1 7.351 1 1 1 H18 bmse000655 1 2 1 7.351 1 1 1 H17 bmse000655 1 2 1 7.351 1 1 1 H16 bmse000655 1 2 1 7.351 1 1 1 H15 bmse000655 1 2 1 7.351 1 1 1 H14 bmse000655 1 2 1 7.351 1 1 1 H13 bmse000655 1 3 1 7.231 1 1 1 H18 bmse000655 1 3 1 7.231 1 1 1 H17 bmse000655 1 3 1 7.231 1 1 1 H16 bmse000655 1 3 1 7.231 1 1 1 H15 bmse000655 1 3 1 7.231 1 1 1 H14 bmse000655 1 3 1 7.231 1 1 1 H13 bmse000655 1 4 1 6.618 1 1 1 H18 bmse000655 1 4 1 6.618 1 1 1 H17 bmse000655 1 4 1 6.618 1 1 1 H16 bmse000655 1 4 1 6.618 1 1 1 H15 bmse000655 1 4 1 6.618 1 1 1 H14 bmse000655 1 4 1 6.618 1 1 1 H13 bmse000655 1 5 1 6.027 1 1 1 H18 bmse000655 1 5 1 6.027 1 1 1 H17 bmse000655 1 5 1 6.027 1 1 1 H16 bmse000655 1 5 1 6.027 1 1 1 H15 bmse000655 1 5 1 6.027 1 1 1 H14 bmse000655 1 5 1 6.027 1 1 1 H13 bmse000655 1 6 1 4.718 1 1 1 H20 bmse000655 1 7 1 4.463 1 1 1 H19 bmse000655 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000655 1 2 bmse000655 1 3 bmse000655 1 4 bmse000655 1 5 bmse000655 1 6 bmse000655 1 7 bmse000655 1 8 bmse000655 1 9 bmse000655 1 10 bmse000655 1 11 bmse000655 1 12 bmse000655 1 13 bmse000655 1 14 bmse000655 1 15 bmse000655 1 16 bmse000655 1 17 bmse000655 1 18 bmse000655 1 19 bmse000655 1 20 bmse000655 1 21 bmse000655 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 47.449 Height bmse000655 1 2 59.197 Height bmse000655 1 3 13.720 Height bmse000655 1 4 49.717 Height bmse000655 1 5 97.106 Height bmse000655 1 6 88.459 Height bmse000655 1 7 52.623 Height bmse000655 1 8 16.088 Height bmse000655 1 9 60.116 Height bmse000655 1 10 46.757 Height bmse000655 1 11 60.365 Height bmse000655 1 12 65.057 Height bmse000655 1 13 42.371 Height bmse000655 1 14 41.348 Height bmse000655 1 15 40.594 Height bmse000655 1 16 38.743 Height bmse000655 1 17 41.243 Height bmse000655 1 18 45.909 Height bmse000655 1 19 40.145 Height bmse000655 1 20 65.203 Height bmse000655 1 21 37.143 Height bmse000655 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 7.468 bmse000655 1 2 1 7.454 bmse000655 1 3 1 7.377 bmse000655 1 4 1 7.364 bmse000655 1 5 1 7.351 bmse000655 1 6 1 7.347 bmse000655 1 7 1 7.336 bmse000655 1 8 1 7.322 bmse000655 1 9 1 7.238 bmse000655 1 10 1 7.223 bmse000655 1 11 1 6.625 bmse000655 1 12 1 6.606 bmse000655 1 13 1 6.038 bmse000655 1 14 1 6.030 bmse000655 1 15 1 6.018 bmse000655 1 16 1 6.011 bmse000655 1 17 1 4.720 bmse000655 1 18 1 4.712 bmse000655 1 19 1 4.468 bmse000655 1 20 1 4.461 bmse000655 1 21 1 4.453 bmse000655 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 bmse000655 _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 bmse000655 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 bmse000655 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000655 2 2 bmse000655 2 3 bmse000655 2 4 bmse000655 2 5 bmse000655 2 6 bmse000655 2 7 bmse000655 2 8 bmse000655 2 9 bmse000655 2 10 bmse000655 2 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 1 137.6519 s bmse000655 2 2 1 134.8024 s bmse000655 2 3 1 131.4574 s bmse000655 2 4 1 131.2577 s bmse000655 2 5 1 131.1388 s bmse000655 2 6 1 130.9153 s bmse000655 2 7 1 129.889 s bmse000655 2 8 1 129.6512 s bmse000655 2 9 1 72.9802 s bmse000655 2 10 1 70.5524 s bmse000655 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_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 1 137.6519 1 1 1 C8 bmse000655 2 2 1 134.8024 1 1 1 C7 bmse000655 2 3 1 131.4574 1 1 1 C6 bmse000655 2 3 1 131.4574 1 1 1 C5 bmse000655 2 3 1 131.4574 1 1 1 C4 bmse000655 2 3 1 131.4574 1 1 1 C3 bmse000655 2 3 1 131.4574 1 1 1 C2 bmse000655 2 3 1 131.4574 1 1 1 C1 bmse000655 2 4 1 131.2577 1 1 1 C6 bmse000655 2 4 1 131.2577 1 1 1 C5 bmse000655 2 4 1 131.2577 1 1 1 C4 bmse000655 2 4 1 131.2577 1 1 1 C3 bmse000655 2 4 1 131.2577 1 1 1 C2 bmse000655 2 4 1 131.2577 1 1 1 C1 bmse000655 2 5 1 131.1388 1 1 1 C6 bmse000655 2 5 1 131.1388 1 1 1 C5 bmse000655 2 5 1 131.1388 1 1 1 C4 bmse000655 2 5 1 131.1388 1 1 1 C3 bmse000655 2 5 1 131.1388 1 1 1 C2 bmse000655 2 5 1 131.1388 1 1 1 C1 bmse000655 2 6 1 130.9153 1 1 1 C6 bmse000655 2 6 1 130.9153 1 1 1 C5 bmse000655 2 6 1 130.9153 1 1 1 C4 bmse000655 2 6 1 130.9153 1 1 1 C3 bmse000655 2 6 1 130.9153 1 1 1 C2 bmse000655 2 6 1 130.9153 1 1 1 C1 bmse000655 2 7 1 129.889 1 1 1 C6 bmse000655 2 7 1 129.889 1 1 1 C5 bmse000655 2 7 1 129.889 1 1 1 C4 bmse000655 2 7 1 129.889 1 1 1 C3 bmse000655 2 7 1 129.889 1 1 1 C2 bmse000655 2 7 1 129.889 1 1 1 C1 bmse000655 2 8 1 129.6512 1 1 1 C6 bmse000655 2 8 1 129.6512 1 1 1 C5 bmse000655 2 8 1 129.6512 1 1 1 C4 bmse000655 2 8 1 129.6512 1 1 1 C3 bmse000655 2 8 1 129.6512 1 1 1 C2 bmse000655 2 8 1 129.6512 1 1 1 C1 bmse000655 2 9 1 72.9802 1 1 1 C10 bmse000655 2 10 1 70.5524 1 1 1 C9 bmse000655 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000655 2 2 bmse000655 2 3 bmse000655 2 4 bmse000655 2 5 bmse000655 2 6 bmse000655 2 7 bmse000655 2 8 bmse000655 2 9 bmse000655 2 10 bmse000655 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 45.517 Height bmse000655 2 2 45.192 Height bmse000655 2 3 89.506 Height bmse000655 2 4 81.772 Height bmse000655 2 5 96.230 Height bmse000655 2 6 90.700 Height bmse000655 2 7 91.387 Height bmse000655 2 8 96.415 Height bmse000655 2 9 100.923 Height bmse000655 2 10 98.706 Height bmse000655 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 1 137.671 bmse000655 2 2 1 134.824 bmse000655 2 3 1 131.481 bmse000655 2 4 1 131.273 bmse000655 2 5 1 131.161 bmse000655 2 6 1 130.938 bmse000655 2 7 1 129.912 bmse000655 2 8 1 129.673 bmse000655 2 9 1 73.001 bmse000655 2 10 1 70.574 bmse000655 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 bmse000655 _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 bmse000655 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 bmse000655 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000655 3 2 bmse000655 3 3 bmse000655 3 4 bmse000655 3 5 bmse000655 3 6 bmse000655 3 7 bmse000655 3 8 bmse000655 3 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 1 131.4555 s bmse000655 3 2 1 131.2558 s bmse000655 3 3 1 131.134 s bmse000655 3 4 1 130.9131 s bmse000655 3 5 1 129.8864 s bmse000655 3 6 1 129.6499 s bmse000655 3 7 1 72.9793 s bmse000655 3 8 1 70.5516 s bmse000655 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_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 1 131.4555 1 1 1 C6 bmse000655 3 1 1 131.4555 1 1 1 C5 bmse000655 3 1 1 131.4555 1 1 1 C4 bmse000655 3 1 1 131.4555 1 1 1 C3 bmse000655 3 1 1 131.4555 1 1 1 C2 bmse000655 3 1 1 131.4555 1 1 1 C1 bmse000655 3 2 1 131.2558 1 1 1 C6 bmse000655 3 2 1 131.2558 1 1 1 C5 bmse000655 3 2 1 131.2558 1 1 1 C4 bmse000655 3 2 1 131.2558 1 1 1 C3 bmse000655 3 2 1 131.2558 1 1 1 C2 bmse000655 3 2 1 131.2558 1 1 1 C1 bmse000655 3 3 1 131.134 1 1 1 C6 bmse000655 3 3 1 131.134 1 1 1 C5 bmse000655 3 3 1 131.134 1 1 1 C4 bmse000655 3 3 1 131.134 1 1 1 C3 bmse000655 3 3 1 131.134 1 1 1 C2 bmse000655 3 3 1 131.134 1 1 1 C1 bmse000655 3 4 1 130.9131 1 1 1 C6 bmse000655 3 4 1 130.9131 1 1 1 C5 bmse000655 3 4 1 130.9131 1 1 1 C4 bmse000655 3 4 1 130.9131 1 1 1 C3 bmse000655 3 4 1 130.9131 1 1 1 C2 bmse000655 3 4 1 130.9131 1 1 1 C1 bmse000655 3 5 1 129.8864 1 1 1 C6 bmse000655 3 5 1 129.8864 1 1 1 C5 bmse000655 3 5 1 129.8864 1 1 1 C4 bmse000655 3 5 1 129.8864 1 1 1 C3 bmse000655 3 5 1 129.8864 1 1 1 C2 bmse000655 3 5 1 129.8864 1 1 1 C1 bmse000655 3 6 1 129.6499 1 1 1 C6 bmse000655 3 6 1 129.6499 1 1 1 C5 bmse000655 3 6 1 129.6499 1 1 1 C4 bmse000655 3 6 1 129.6499 1 1 1 C3 bmse000655 3 6 1 129.6499 1 1 1 C2 bmse000655 3 6 1 129.6499 1 1 1 C1 bmse000655 3 7 1 72.9793 1 1 1 C10 bmse000655 3 8 1 70.5516 1 1 1 C9 bmse000655 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 bmse000655 _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 bmse000655 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 bmse000655 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000655 4 2 bmse000655 4 3 bmse000655 4 4 bmse000655 4 5 bmse000655 4 6 bmse000655 4 7 bmse000655 4 8 bmse000655 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 131.4555 positive s bmse000655 4 2 1 131.2558 positive s bmse000655 4 3 1 131.134 positive s bmse000655 4 4 1 130.9131 positive s bmse000655 4 5 1 129.8864 positive s bmse000655 4 6 1 129.6499 positive s bmse000655 4 7 1 72.9793 positive s bmse000655 4 8 1 70.5516 positive s bmse000655 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_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 1 131.4555 1 1 1 C6 bmse000655 4 1 1 131.4555 1 1 1 C5 bmse000655 4 1 1 131.4555 1 1 1 C4 bmse000655 4 1 1 131.4555 1 1 1 C3 bmse000655 4 1 1 131.4555 1 1 1 C2 bmse000655 4 1 1 131.4555 1 1 1 C1 bmse000655 4 2 1 131.2558 1 1 1 C6 bmse000655 4 2 1 131.2558 1 1 1 C5 bmse000655 4 2 1 131.2558 1 1 1 C4 bmse000655 4 2 1 131.2558 1 1 1 C3 bmse000655 4 2 1 131.2558 1 1 1 C2 bmse000655 4 2 1 131.2558 1 1 1 C1 bmse000655 4 3 1 131.134 1 1 1 C6 bmse000655 4 3 1 131.134 1 1 1 C5 bmse000655 4 3 1 131.134 1 1 1 C4 bmse000655 4 3 1 131.134 1 1 1 C3 bmse000655 4 3 1 131.134 1 1 1 C2 bmse000655 4 3 1 131.134 1 1 1 C1 bmse000655 4 4 1 130.9131 1 1 1 C6 bmse000655 4 4 1 130.9131 1 1 1 C5 bmse000655 4 4 1 130.9131 1 1 1 C4 bmse000655 4 4 1 130.9131 1 1 1 C3 bmse000655 4 4 1 130.9131 1 1 1 C2 bmse000655 4 4 1 130.9131 1 1 1 C1 bmse000655 4 5 1 129.8864 1 1 1 C6 bmse000655 4 5 1 129.8864 1 1 1 C5 bmse000655 4 5 1 129.8864 1 1 1 C4 bmse000655 4 5 1 129.8864 1 1 1 C3 bmse000655 4 5 1 129.8864 1 1 1 C2 bmse000655 4 5 1 129.8864 1 1 1 C1 bmse000655 4 6 1 129.6499 1 1 1 C6 bmse000655 4 6 1 129.6499 1 1 1 C5 bmse000655 4 6 1 129.6499 1 1 1 C4 bmse000655 4 6 1 129.6499 1 1 1 C3 bmse000655 4 6 1 129.6499 1 1 1 C2 bmse000655 4 6 1 129.6499 1 1 1 C1 bmse000655 4 7 1 72.9793 1 1 1 C10 bmse000655 4 8 1 70.5516 1 1 1 C9 bmse000655 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000655 _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 bmse000655 5 2 C 13 'Full C' 29664.5950108848 bmse000655 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 bmse000655 5 3 $software_3 bmse000655 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000655 5 2 bmse000655 5 3 bmse000655 5 4 bmse000655 5 5 bmse000655 5 6 bmse000655 5 7 bmse000655 5 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 7.3495 bmse000655 5 1 2 131.0891 bmse000655 5 2 1 6.6138 bmse000655 5 2 2 131.0891 bmse000655 5 3 1 6.0197 bmse000655 5 3 2 130.9698 bmse000655 5 4 1 7.4597 bmse000655 5 4 2 129.8244 bmse000655 5 5 1 7.2315 bmse000655 5 5 2 129.5142 bmse000655 5 6 1 4.716 bmse000655 5 6 2 72.89850 bmse000655 5 7 1 4.4604 bmse000655 5 7 2 70.40790 bmse000655 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_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 7.3495 1 1 1 H18 bmse000655 5 1 1 7.3495 1 1 1 H17 bmse000655 5 1 1 7.3495 1 1 1 H16 bmse000655 5 1 1 7.3495 1 1 1 H15 bmse000655 5 1 1 7.3495 1 1 1 H14 bmse000655 5 1 1 7.3495 1 1 1 H13 bmse000655 5 1 2 131.0891 1 1 1 C6 bmse000655 5 1 2 131.0891 1 1 1 C5 bmse000655 5 1 2 131.0891 1 1 1 C4 bmse000655 5 1 2 131.0891 1 1 1 C3 bmse000655 5 1 2 131.0891 1 1 1 C2 bmse000655 5 1 2 131.0891 1 1 1 C1 bmse000655 5 2 1 6.6138 1 1 1 H18 bmse000655 5 2 1 6.6138 1 1 1 H17 bmse000655 5 2 1 6.6138 1 1 1 H16 bmse000655 5 2 1 6.6138 1 1 1 H15 bmse000655 5 2 1 6.6138 1 1 1 H14 bmse000655 5 2 1 6.6138 1 1 1 H13 bmse000655 5 2 2 131.0891 1 1 1 C6 bmse000655 5 2 2 131.0891 1 1 1 C5 bmse000655 5 2 2 131.0891 1 1 1 C4 bmse000655 5 2 2 131.0891 1 1 1 C3 bmse000655 5 2 2 131.0891 1 1 1 C2 bmse000655 5 2 2 131.0891 1 1 1 C1 bmse000655 5 3 1 6.0197 1 1 1 H18 bmse000655 5 3 1 6.0197 1 1 1 H17 bmse000655 5 3 1 6.0197 1 1 1 H16 bmse000655 5 3 1 6.0197 1 1 1 H15 bmse000655 5 3 1 6.0197 1 1 1 H14 bmse000655 5 3 1 6.0197 1 1 1 H13 bmse000655 5 3 2 130.9698 1 1 1 C6 bmse000655 5 3 2 130.9698 1 1 1 C5 bmse000655 5 3 2 130.9698 1 1 1 C4 bmse000655 5 3 2 130.9698 1 1 1 C3 bmse000655 5 3 2 130.9698 1 1 1 C2 bmse000655 5 3 2 130.9698 1 1 1 C1 bmse000655 5 4 1 7.4597 1 1 1 H18 bmse000655 5 4 1 7.4597 1 1 1 H17 bmse000655 5 4 1 7.4597 1 1 1 H16 bmse000655 5 4 1 7.4597 1 1 1 H15 bmse000655 5 4 1 7.4597 1 1 1 H14 bmse000655 5 4 1 7.4597 1 1 1 H13 bmse000655 5 4 2 129.8244 1 1 1 C6 bmse000655 5 4 2 129.8244 1 1 1 C5 bmse000655 5 4 2 129.8244 1 1 1 C4 bmse000655 5 4 2 129.8244 1 1 1 C3 bmse000655 5 4 2 129.8244 1 1 1 C2 bmse000655 5 4 2 129.8244 1 1 1 C1 bmse000655 5 5 1 7.2315 1 1 1 H18 bmse000655 5 5 1 7.2315 1 1 1 H17 bmse000655 5 5 1 7.2315 1 1 1 H16 bmse000655 5 5 1 7.2315 1 1 1 H15 bmse000655 5 5 1 7.2315 1 1 1 H14 bmse000655 5 5 1 7.2315 1 1 1 H13 bmse000655 5 5 2 129.5142 1 1 1 C6 bmse000655 5 5 2 129.5142 1 1 1 C5 bmse000655 5 5 2 129.5142 1 1 1 C4 bmse000655 5 5 2 129.5142 1 1 1 C3 bmse000655 5 5 2 129.5142 1 1 1 C2 bmse000655 5 5 2 129.5142 1 1 1 C1 bmse000655 5 6 1 4.716 1 1 1 H20 bmse000655 5 6 2 72.89850 1 1 1 C10 bmse000655 5 7 1 4.4604 1 1 1 H19 bmse000655 5 7 2 70.40790 1 1 1 C9 bmse000655 5 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000655 _Spectral_peak_list.ID 6 _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 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _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 bmse000655 6 2 C 13 'Full C' 29664.5950108848 bmse000655 6 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 bmse000655 6 3 $software_3 bmse000655 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000655 6 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 4.717 bmse000655 6 1 2 134.46 bmse000655 6 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_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 4.717 1 1 1 H20 bmse000655 6 1 2 134.46 1 1 1 C7 bmse000655 6 stop_ save_