data_bmse000521 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000521 _Entry.Title 9_fluorenone _Entry.Version_type update _Entry.Submission_date 2008-09-24 _Entry.Accession_date 2008-09-24 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-09-24 _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/BMSE000521 _Entry.BMRB_internal_directory_name 9_fluorenone loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000521 2 Mark Anderson E. bmse000521 3 John Markley L. bmse000521 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 bmse000521 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000521 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 13 bmse000521 '1H chemical shifts' 8 bmse000521 '1H chemical shifts' 8 bmse000521 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 . . 2008-09-24 2008-09-24 original BMRB 'Original spectra from MMC' bmse000521 2 . . 2008-10-21 2008-09-24 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000521 3 . . 2008-10-21 2008-09-24 update BMRB 'Added assembly and entity information' bmse000521 4 . . 2008-10-28 2008-09-24 update BMRB 'added image and structure file paths' bmse000521 5 . . 2008-11-03 2008-09-24 update BMRB 'Altered tag names due to dictionary update' bmse000521 6 . . 2008-12-23 2008-09-24 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000521 7 . . 2009-06-05 2008-09-24 update Author 'Updated data with new 13C reference' bmse000521 8 . . 2009-06-18 2008-09-24 update Author 'removed previous assignments,' bmse000521 9 . . 2009-06-18 2008-09-24 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000521 10 . . 2009-07-20 2008-09-24 update BMRB 'Updated the InChI string to match PubChem' bmse000521 11 . . 2010-02-05 2008-09-24 update Author 'updated peak lists with new referencing' bmse000521 12 . . 2010-11-11 2008-09-24 update BMRB 'Reset sweep widths to those found in parameter files' bmse000521 13 . . 2010-11-11 2008-09-24 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000521 14 . . 2011-03-04 2008-09-24 update BMRB 'Fixed peak list ID issue' bmse000521 15 . . 2011-04-04 2008-09-24 update BMRB 'Added Provenance tag to chem_comp' bmse000521 16 . . 2011-04-11 2008-09-24 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000521 17 . . 2011-09-09 2008-09-24 update BMRB 'Brought up to date with latest Dictionary' bmse000521 18 . . 2011-09-21 2008-09-24 update BMRB 'Standardized Experiment_file data paths' bmse000521 19 . . 2011-09-21 2008-09-24 update BMRB 'Added base dir to data file path' bmse000521 20 . . 2011-12-08 2008-09-24 update BMRB 'Changing chemcomp name from 9_fluorenone for database consistency' bmse000521 21 . . 2011-12-14 2008-09-24 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000521 22 . . 2012-09-13 2008-09-24 update BMRB 'Added PubChem SID 85165302 to database loop' bmse000521 23 . . 2012-10-17 2008-09-24 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000521 24 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000521 25 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000521 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000521 _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. bmse000521 1 2 T. Barrett T. ? bmse000521 1 3 D. Benson D. A. bmse000521 1 4 S. Bryant S. H. bmse000521 1 5 K. Canese K. ? bmse000521 1 6 V. Chetvenin V. ? bmse000521 1 7 D. Church D. M. bmse000521 1 8 M. DiCuccio M. ? bmse000521 1 9 R. Edgar R. ? bmse000521 1 10 S. Federhen S. ? bmse000521 1 11 L. Geer L. Y. bmse000521 1 12 W. Helmberg W. ? bmse000521 1 13 Y. Kapustin Y. ? bmse000521 1 14 D. Kenton D. L. bmse000521 1 15 O. Khovayko O. ? bmse000521 1 16 D. Lipman D. J. bmse000521 1 17 T. Madden T. L. bmse000521 1 18 D. Maglott D. R. bmse000521 1 19 J. Ostell J. ? bmse000521 1 20 K. Pruitt K. D. bmse000521 1 21 G. Schuler G. D. bmse000521 1 22 L. Schriml L. M. bmse000521 1 23 E. Sequeira E. ? bmse000521 1 24 S. Sherry S. T. bmse000521 1 25 K. Sirotkin K. ? bmse000521 1 26 A. Souvorov A. ? bmse000521 1 27 G. Starchenko G. ? bmse000521 1 28 T. Suzek T. O. bmse000521 1 29 R. Tatusov R. ? bmse000521 1 30 T. Tatusova T. A. bmse000521 1 31 L. Bagner L. ? bmse000521 1 32 E. Yaschenko E. ? bmse000521 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000521 _Assembly.ID 1 _Assembly.Name 9-fluorenone _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 9_fluorenone 1 $9_fluorenone yes native no no bmse000521 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_9_fluorenone _Entity.Sf_category entity _Entity.Sf_framecode 9_fluorenone _Entity.Entry_ID bmse000521 _Entity.ID 1 _Entity.Name 9_fluorenone _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 bmse000521 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 bmse000521 _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 $9_fluorenone n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000521 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 bmse000521 _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 $9_fluorenone 'chemical synthesis' bmse000521 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 bmse000521 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 9-fluorenone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000521 _Chem_comp.InChI_code InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C13 H8 O' _Chem_comp.Formula_weight 180.20202 _Chem_comp.Formula_mono_iso_wt_nat 180.0575148789 _Chem_comp.Formula_mono_iso_wt_13C 193.1011277703 _Chem_comp.Formula_mono_iso_wt_15N 180.0575148789 _Chem_comp.Formula_mono_iso_wt_13C_15N 193.1011277703 _Chem_comp.Image_file_name bmse000521.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000521.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 'Diphenylene ketone' synonym bmse000521 1 9-Oxofluorene synonym bmse000521 1 9-Fluorenone synonym bmse000521 1 9H-fluoren-9-one synonym bmse000521 1 Fluorenone synonym bmse000521 1 FLUORENONE synonym bmse000521 1 Fluoren-9-one synonym bmse000521 1 9H-Fluoren-9-one synonym bmse000521 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/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H INCHI na na bmse000521 1 InChI=1S/C13H8O/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8H INCHI ALATIS 3.003 bmse000521 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 fluoren-9-one PUBCHEM_IUPAC_NAME bmse000521 1 fluoren-9-one PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000521 1 fluoren-9-one PUBCHEM_IUPAC_OPENEYE_NAME bmse000521 1 9-fluorenone PUBCHEM_IUPAC_CAS_NAME bmse000521 1 fluoren-9-one PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000521 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(=C1)C3=CC=CC=C3C2=O bmse000521 1 isomeric C1=CC=C2C(=C1)C3=CC=CC=C3C2=O bmse000521 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 O14 O 4.5274 1.6618 1 bmse000521 1 C9 C 5.0274 -0.8771 2 bmse000521 1 C10 C 4.0274 -0.8771 3 bmse000521 1 C11 C 5.3364 0.0740 4 bmse000521 1 C12 C 3.7183 0.0740 5 bmse000521 1 C13 C 4.5274 0.6618 6 bmse000521 1 C5 C 5.7123 -1.6618 7 bmse000521 1 C6 C 3.3424 -1.6618 8 bmse000521 1 C7 C 6.3518 0.3063 9 bmse000521 1 C8 C 2.7029 0.3063 10 bmse000521 1 C1 C 6.7328 -1.4531 11 bmse000521 1 C2 C 2.3219 -1.4531 12 bmse000521 1 C3 C 7.0547 -0.4624 13 bmse000521 1 C4 C 2.0000 -0.4624 14 bmse000521 1 H19 H 5.5139 -2.2492 15 bmse000521 1 H20 H 3.5408 -2.2492 16 bmse000521 1 H21 H 6.5365 0.8981 17 bmse000521 1 H22 H 2.5182 0.8981 18 bmse000521 1 H15 H 7.1459 -1.9154 19 bmse000521 1 H16 H 1.9088 -1.9154 20 bmse000521 1 H17 H 7.6607 -0.3312 21 bmse000521 1 H18 H 1.3941 -0.3312 22 bmse000521 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O14 O1 BMRB bmse000521 1 C9 C2 BMRB bmse000521 1 C10 C3 BMRB bmse000521 1 C11 C4 BMRB bmse000521 1 C12 C5 BMRB bmse000521 1 C13 C6 BMRB bmse000521 1 C5 C7 BMRB bmse000521 1 C6 C8 BMRB bmse000521 1 C7 C9 BMRB bmse000521 1 C8 C10 BMRB bmse000521 1 C1 C11 BMRB bmse000521 1 C2 C12 BMRB bmse000521 1 C3 C13 BMRB bmse000521 1 C4 C14 BMRB bmse000521 1 H19 H15 BMRB bmse000521 1 H20 H16 BMRB bmse000521 1 H21 H17 BMRB bmse000521 1 H22 H18 BMRB bmse000521 1 H15 H19 BMRB bmse000521 1 H16 H20 BMRB bmse000521 1 H17 H21 BMRB bmse000521 1 H18 H22 BMRB bmse000521 1 O14 O14 ALATIS bmse000521 1 C9 C9 ALATIS bmse000521 1 C10 C10 ALATIS bmse000521 1 C11 C11 ALATIS bmse000521 1 C12 C12 ALATIS bmse000521 1 C13 C13 ALATIS bmse000521 1 C5 C5 ALATIS bmse000521 1 C6 C6 ALATIS bmse000521 1 C7 C7 ALATIS bmse000521 1 C8 C8 ALATIS bmse000521 1 C1 C1 ALATIS bmse000521 1 C2 C2 ALATIS bmse000521 1 C3 C3 ALATIS bmse000521 1 C4 C4 ALATIS bmse000521 1 H19 H19 ALATIS bmse000521 1 H20 H20 ALATIS bmse000521 1 H21 H21 ALATIS bmse000521 1 H22 H22 ALATIS bmse000521 1 H15 H15 ALATIS bmse000521 1 H16 H16 ALATIS bmse000521 1 H17 H17 ALATIS bmse000521 1 H18 H18 ALATIS bmse000521 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 DOUB O14 C13 bmse000521 1 2 covalent SING C9 C10 bmse000521 1 3 covalent SING C9 C11 bmse000521 1 4 covalent DOUB C9 C5 bmse000521 1 5 covalent SING C10 C12 bmse000521 1 6 covalent DOUB C10 C6 bmse000521 1 7 covalent SING C11 C13 bmse000521 1 8 covalent DOUB C11 C7 bmse000521 1 9 covalent SING C12 C13 bmse000521 1 10 covalent DOUB C12 C8 bmse000521 1 11 covalent SING C5 C1 bmse000521 1 12 covalent SING C5 H19 bmse000521 1 13 covalent SING C6 C2 bmse000521 1 14 covalent SING C6 H20 bmse000521 1 15 covalent SING C7 C3 bmse000521 1 16 covalent SING C7 H21 bmse000521 1 17 covalent SING C8 C4 bmse000521 1 18 covalent SING C8 H22 bmse000521 1 19 covalent DOUB C1 C3 bmse000521 1 20 covalent SING C1 H15 bmse000521 1 21 covalent DOUB C2 C4 bmse000521 1 22 covalent SING C2 H16 bmse000521 1 23 covalent SING C3 H17 bmse000521 1 24 covalent SING C4 H18 bmse000521 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 85165302 sid 9-fluorenone 'matching entry' bmse000521 1 no PubChem 10241 cid 9-fluorenone 'matching entry' bmse000521 1 no PubChem 71325 sid 9-fluorenone 'matching entry' bmse000521 1 no PubChem 588820 sid 9-fluorenone 'matching entry' bmse000521 1 no PubChem 8937 sid 9-fluorenone 'matching entry' bmse000521 1 no PubChem 10523886 sid 9-fluorenone 'matching entry' bmse000521 1 no PubChem 1492246 sid 9-fluorenone 'matching entry' bmse000521 1 no PubChem 38552982 sid 9-fluorenone 'matching entry' bmse000521 1 no PubChem 24894771 sid 9-fluorenone 'matching entry' bmse000521 1 no PubChem 6544309 sid 9-fluorenone 'matching entry' bmse000521 1 no PubChem 153495 sid 9-fluorenone 'matching entry' bmse000521 1 no PubChem 8144559 sid 9-fluorenone 'matching entry' bmse000521 1 no PubChem 14708979 sid 9-fluorenone 'matching entry' bmse000521 1 no 'CAS Registry' 486-25-9 'registry number' 9-fluorenone 'matching entry' bmse000521 1 no Sigma-Aldrich F1506_ALDRICH ? 9-fluorenone 'matching entry' bmse000521 1 no ChEBI CHEBI:17922 ? 9-fluorenone 'matching entry' bmse000521 1 no HSDB 5490 ? 9-fluorenone 'matching entry' bmse000521 1 no ChemIDplus 000486259 ? 9-fluorenone 'matching entry' bmse000521 1 no ChemSpider 11398526 ? 9-fluorenone 'matching entry' bmse000521 1 no EINECS 207-630-7 ? 9-fluorenone 'matching entry' bmse000521 1 no CCRIS 593 ? 9-fluorenone 'matching entry' bmse000521 1 no NMRShiftDB 10015921 ? 9-fluorenone 'matching entry' bmse000521 1 no DTP/NCI 5181 ? 9-fluorenone 'matching entry' bmse000521 1 no ZINC ZINC00968253 ? 9-fluorenone 'matching entry' bmse000521 1 no UM-BBD c0390 ? 9-fluorenone 'matching entry' bmse000521 1 no KEGG C06712 'compound ID' 9-fluorenone 'matching entry' bmse000521 1 no ChemDB 4676782 ? 9-fluorenone 'matching entry' bmse000521 1 no 'NIST Chemistry WebBook' 1574143123 ? 9-fluorenone 'matching entry' bmse000521 1 yes MMCD cq_03869 ? 9-fluorenone 'matching entry' bmse000521 1 yes MDL MFCD00001141 ? 9-fluorenone 'matching entry' bmse000521 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 bmse000521 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000521 _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 9_fluorenone 'natural abundance' 1 $9_fluorenone Solute Saturated 1 Sigma 9_fluorenone n/a bmse000521 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000521 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000521 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 bmse000521 _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 bmse000521 1 temperature 298 K bmse000521 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000521 _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' bmse000521 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000521 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000521 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000521 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000521 2 Processing bmse000521 2 'Data analysis' bmse000521 2 'Peak picking' bmse000521 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000521 _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' bmse000521 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000521 3 'Peak picking' bmse000521 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000521 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000521 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000521 4 'Peak picking' bmse000521 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 bmse000521 _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 bmse000521 _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 bmse000521 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000521 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000521 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000521 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000521 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000521 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000521 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000521 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' bmse000521 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000521 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000521 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000521 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000521 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000521 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000521 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000521 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000521 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000521 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000521 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000521 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000521 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000521 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000521 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000521 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 bmse000521 _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 bmse000521 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000521 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 bmse000521 _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 bmse000521 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000521 1 3 '1D 13C' 1 $sample_1 bmse000521 1 4 '1D DEPT90' 1 $sample_1 bmse000521 1 5 '1D DEPT135' 1 $sample_1 bmse000521 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000521 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000521 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000521 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 bmse000521 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 C9 C 13 144.858 1 C2 bmse000521 1 2 1 1 1 C10 C 13 144.858 1 C3 bmse000521 1 3 1 1 1 C11 C 13 134.588 1 C4 bmse000521 1 4 1 1 1 C12 C 13 134.588 1 C5 bmse000521 1 5 1 1 1 C13 C 13 194.312 1 C6 bmse000521 1 6 1 1 1 C5 C 13 120.717 1 C7 bmse000521 1 7 1 1 1 C6 C 13 120.717 1 C8 bmse000521 1 8 1 1 1 C7 C 13 124.728 1 C9 bmse000521 1 9 1 1 1 C8 C 13 124.728 1 C10 bmse000521 1 10 1 1 1 C1 C 13 135.090 1 C11 bmse000521 1 11 1 1 1 C2 C 13 135.090 1 C12 bmse000521 1 12 1 1 1 C3 C 13 129.489 1 C13 bmse000521 1 13 1 1 1 C4 C 13 129.489 1 C14 bmse000521 1 14 1 1 1 H19 H 1 7.486 1 H15 bmse000521 1 15 1 1 1 H20 H 1 7.486 1 H16 bmse000521 1 16 1 1 1 H21 H 1 7.651 1 H17 bmse000521 1 17 1 1 1 H22 H 1 7.651 1 H18 bmse000521 1 18 1 1 1 H15 H 1 7.486 1 H19 bmse000521 1 19 1 1 1 H16 H 1 7.486 1 H20 bmse000521 1 20 1 1 1 H17 H 1 7.282 1 H21 bmse000521 1 21 1 1 1 H18 H 1 7.282 1 H22 bmse000521 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 bmse000521 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 7002.80112044818 bmse000521 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 bmse000521 1 4 $software_4 bmse000521 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000521 1 2 bmse000521 1 3 bmse000521 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 2 integration bmse000521 1 2 4 integration bmse000521 1 3 2 integration bmse000521 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 7.649 d bmse000521 1 2 1 7.484 m bmse000521 1 3 1 7.280 t bmse000521 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 7.649 1 1 1 H21 bmse000521 1 1 1 7.649 1 1 1 H22 bmse000521 1 2 1 7.484 1 1 1 H19 bmse000521 1 2 1 7.484 1 1 1 H20 bmse000521 1 2 1 7.484 1 1 1 H15 bmse000521 1 2 1 7.484 1 1 1 H16 bmse000521 1 3 1 7.280 1 1 1 H17 bmse000521 1 3 1 7.280 1 1 1 H18 bmse000521 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000521 1 2 bmse000521 1 3 bmse000521 1 4 bmse000521 1 5 bmse000521 1 6 bmse000521 1 7 bmse000521 1 8 bmse000521 1 9 bmse000521 1 10 bmse000521 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 61.932 Height bmse000521 1 2 60.336 Height bmse000521 1 3 50.707 Height bmse000521 1 4 100.561 Height bmse000521 1 5 61.201 Height bmse000521 1 6 71.845 Height bmse000521 1 7 28.443 Height bmse000521 1 8 46.902 Height bmse000521 1 9 70.461 Height bmse000521 1 10 33.664 Height bmse000521 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 7.655 bmse000521 1 2 1 7.640 bmse000521 1 3 1 7.512 bmse000521 1 4 1 7.497 bmse000521 1 5 1 7.484 bmse000521 1 6 1 7.469 bmse000521 1 7 1 7.455 bmse000521 1 8 1 7.295 bmse000521 1 9 1 7.280 bmse000521 1 10 1 7.265 bmse000521 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 bmse000521 _Spectral_peak_list.ID 2 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 30303.0303030303 bmse000521 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 bmse000521 2 4 $software_4 bmse000521 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000521 2 2 bmse000521 2 3 bmse000521 2 4 bmse000521 2 5 bmse000521 2 6 bmse000521 2 7 bmse000521 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 1 193.891 bmse000521 2 2 1 144.437 bmse000521 2 3 1 134.669 bmse000521 2 4 1 134.167 bmse000521 2 5 1 129.068 bmse000521 2 6 1 124.307 bmse000521 2 7 1 120.296 bmse000521 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 1 193.891 1 1 1 C13 bmse000521 2 2 1 144.437 1 1 1 C9 bmse000521 2 2 1 144.437 1 1 1 C10 bmse000521 2 3 1 134.669 1 1 1 C1 bmse000521 2 3 1 134.669 1 1 1 C2 bmse000521 2 4 1 134.167 1 1 1 C11 bmse000521 2 4 1 134.167 1 1 1 C12 bmse000521 2 5 1 129.068 1 1 1 C3 bmse000521 2 5 1 129.068 1 1 1 C4 bmse000521 2 6 1 124.307 1 1 1 C7 bmse000521 2 6 1 124.307 1 1 1 C8 bmse000521 2 7 1 120.296 1 1 1 C5 bmse000521 2 7 1 120.296 1 1 1 C6 bmse000521 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000521 2 2 bmse000521 2 3 bmse000521 2 4 bmse000521 2 5 bmse000521 2 6 bmse000521 2 7 bmse000521 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 9.107 Height bmse000521 2 2 35.370 Height bmse000521 2 3 102.121 Height bmse000521 2 4 20.546 Height bmse000521 2 5 79.549 Height bmse000521 2 6 97.241 Height bmse000521 2 7 98.581 Height bmse000521 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 1 193.893 bmse000521 2 2 1 144.442 bmse000521 2 3 1 134.678 bmse000521 2 4 1 134.167 bmse000521 2 5 1 129.076 bmse000521 2 6 1 124.309 bmse000521 2 7 1 120.299 bmse000521 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 bmse000521 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000521 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 bmse000521 3 4 $software_4 bmse000521 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000521 3 2 bmse000521 3 3 bmse000521 3 4 bmse000521 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 1 134.570 bmse000521 3 2 1 129.069 bmse000521 3 3 1 124.310 bmse000521 3 4 1 120.298 bmse000521 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 1 134.570 1 1 1 C1 bmse000521 3 1 1 134.570 1 1 1 C2 bmse000521 3 2 1 129.069 1 1 1 C3 bmse000521 3 2 1 129.069 1 1 1 C4 bmse000521 3 3 1 124.310 1 1 1 C7 bmse000521 3 3 1 124.310 1 1 1 C8 bmse000521 3 4 1 120.298 1 1 1 C5 bmse000521 3 4 1 120.298 1 1 1 C6 bmse000521 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 bmse000521 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 28943.5600578871 bmse000521 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 bmse000521 4 4 $software_4 bmse000521 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000521 4 2 bmse000521 4 3 bmse000521 4 4 bmse000521 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 1 134.571 positive bmse000521 4 2 1 129.070 positive bmse000521 4 3 1 124.311 positive bmse000521 4 4 1 120.299 positive bmse000521 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 1 134.571 1 1 1 C1 bmse000521 4 1 1 134.571 1 1 1 C2 bmse000521 4 2 1 129.070 1 1 1 C3 bmse000521 4 2 1 129.070 1 1 1 C4 bmse000521 4 3 1 124.311 1 1 1 C7 bmse000521 4 3 1 124.311 1 1 1 C8 bmse000521 4 4 1 120.299 1 1 1 C5 bmse000521 4 4 1 120.299 1 1 1 C6 bmse000521 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 bmse000521 _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' 4699.24812030075 bmse000521 5 2 C 13 'Full C' 21367.5213675214 bmse000521 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 bmse000521 5 3 $software_3 bmse000521 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000521 5 2 bmse000521 5 3 bmse000521 5 4 bmse000521 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 7.471 bmse000521 5 1 2 135.020 bmse000521 5 2 1 7.281 bmse000521 5 2 2 128.990 bmse000521 5 3 1 7.648 bmse000521 5 3 2 124.375 bmse000521 5 4 1 7.498 bmse000521 5 4 2 120.376 bmse000521 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.471 1 1 1 H19 ? bmse000521 5 1 1 7.471 1 1 1 H20 ? bmse000521 5 1 1 7.471 1 1 1 H15 ? bmse000521 5 1 1 7.471 1 1 1 H16 ? bmse000521 5 1 2 135.020 1 1 1 C1 ? bmse000521 5 1 2 135.020 1 1 1 C2 ? bmse000521 5 2 1 7.281 1 1 1 H17 ? bmse000521 5 2 1 7.281 1 1 1 H18 ? bmse000521 5 2 2 128.990 1 1 1 C3 'Long range coupling with peak(s) to c9, 10, 11, 12' bmse000521 5 2 2 128.990 1 1 1 C4 'Long range coupling with peak(s) to c9, 10, 11, 12' bmse000521 5 3 1 7.648 1 1 1 H21 ? bmse000521 5 3 1 7.648 1 1 1 H22 ? bmse000521 5 3 2 124.375 1 1 1 C7 ? bmse000521 5 3 2 124.375 1 1 1 C8 ? bmse000521 5 4 1 7.498 1 1 1 H19 ? bmse000521 5 4 1 7.498 1 1 1 H20 ? bmse000521 5 4 1 7.498 1 1 1 H15 ? bmse000521 5 4 1 7.498 1 1 1 H16 ? bmse000521 5 4 2 120.376 1 1 1 C5 ? bmse000521 5 4 2 120.376 1 1 1 C6 ? bmse000521 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 bmse000521 _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' 6510.41666666667 bmse000521 6 2 C 13 'Full C' 28901.7341040462 bmse000521 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 bmse000521 6 3 $software_3 bmse000521 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000521 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 7.655 bmse000521 6 1 2 193.868 bmse000521 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 7.655 1 1 1 H22 bmse000521 6 1 2 193.868 1 1 1 C13 bmse000521 6 stop_ save_