data_bmse000524 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000524 _Entry.Title fluorene _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/BMSE000524 _Entry.BMRB_internal_directory_name fluorene loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000524 2 Mark Anderson E. bmse000524 3 John Markley L. bmse000524 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 bmse000524 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000524 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 13 bmse000524 '1H chemical shifts' 10 bmse000524 '1H chemical shifts' 10 bmse000524 stop_ loop_ _Release.Release_number _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' bmse000524 2 2008-10-21 2008-09-24 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000524 3 2008-10-21 2008-09-24 update BMRB 'Added assembly and entity information' bmse000524 4 2008-10-28 2008-09-24 update BMRB 'added image and structure file paths' bmse000524 5 2008-11-03 2008-09-24 update BMRB 'Altered tag names due to dictionary update' bmse000524 6 2008-12-23 2008-09-24 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000524 7 2009-06-05 2008-09-24 update Author 'Updated data with new 13C reference' bmse000524 8 2009-06-18 2008-09-24 update Author 'removed previous assignments,' bmse000524 9 2009-06-18 2008-09-24 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000524 10 2009-07-20 2008-09-24 update BMRB 'Updated the InChI string to match PubChem' bmse000524 11 2010-02-18 2008-09-24 update Author 'updated peak lists and data because of new referencing' bmse000524 12 2010-11-11 2008-09-24 update BMRB 'Reset sweep widths to those found in parameter files' bmse000524 13 2010-11-11 2008-09-24 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000524 14 2011-03-04 2008-09-24 update BMRB 'Fixed peak list ID issue' bmse000524 15 2011-04-04 2008-09-24 update BMRB 'Added Provenance tag to chem_comp' bmse000524 16 2011-04-11 2008-09-24 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000524 17 2011-09-09 2008-09-24 update BMRB 'Brought up to date with latest Dictionary' bmse000524 18 2011-09-21 2008-09-24 update BMRB 'Standardized Experiment_file data paths' bmse000524 19 2011-09-21 2008-09-24 update BMRB 'Added base dir to data file path' bmse000524 20 2011-12-14 2008-09-24 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000524 21 2012-09-13 2008-09-24 update BMRB 'Added PubChem SID 85165305 to database loop' bmse000524 22 2012-10-17 2008-09-24 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000524 23 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000524 24 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000524 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000524 _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. bmse000524 1 2 T. Barrett T. ? bmse000524 1 3 D. Benson D. A. bmse000524 1 4 S. Bryant S. H. bmse000524 1 5 K. Canese K. ? bmse000524 1 6 V. Chetvenin V. ? bmse000524 1 7 D. Church D. M. bmse000524 1 8 M. DiCuccio M. ? bmse000524 1 9 R. Edgar R. ? bmse000524 1 10 S. Federhen S. ? bmse000524 1 11 L. Geer L. Y. bmse000524 1 12 W. Helmberg W. ? bmse000524 1 13 Y. Kapustin Y. ? bmse000524 1 14 D. Kenton D. L. bmse000524 1 15 O. Khovayko O. ? bmse000524 1 16 D. Lipman D. J. bmse000524 1 17 T. Madden T. L. bmse000524 1 18 D. Maglott D. R. bmse000524 1 19 J. Ostell J. ? bmse000524 1 20 K. Pruitt K. D. bmse000524 1 21 G. Schuler G. D. bmse000524 1 22 L. Schriml L. M. bmse000524 1 23 E. Sequeira E. ? bmse000524 1 24 S. Sherry S. T. bmse000524 1 25 K. Sirotkin K. ? bmse000524 1 26 A. Souvorov A. ? bmse000524 1 27 G. Starchenko G. ? bmse000524 1 28 T. Suzek T. O. bmse000524 1 29 R. Tatusov R. ? bmse000524 1 30 T. Tatusova T. A. bmse000524 1 31 L. Bagner L. ? bmse000524 1 32 E. Yaschenko E. ? bmse000524 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000524 _Assembly.ID 1 _Assembly.Name fluorene _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 fluorene 1 $fluorene yes native no no bmse000524 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_fluorene _Entity.Sf_category entity _Entity.Sf_framecode fluorene _Entity.Entry_ID bmse000524 _Entity.ID 1 _Entity.Name fluorene _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 bmse000524 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 bmse000524 _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 $fluorene n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000524 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 bmse000524 _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 $fluorene 'chemical synthesis' bmse000524 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 bmse000524 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name fluorene _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000524 _Chem_comp.InChI_code InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C13 H10' _Chem_comp.Formula_weight 166.2185 _Chem_comp.Formula_mono_iso_wt_nat 166.078250321 _Chem_comp.Formula_mono_iso_wt_13C 179.1218632124 _Chem_comp.Formula_mono_iso_wt_15N 166.078250321 _Chem_comp.Formula_mono_iso_wt_13C_15N 179.1218632124 _Chem_comp.Image_file_name bmse000524.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000524.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 o-Biphenylenemethane synonym bmse000524 1 2,2'-methylenebiphenyl synonym bmse000524 1 2,3-benzindene synonym bmse000524 1 'Methane, diphenylene-' synonym bmse000524 1 2,3-Benzindene synonym bmse000524 1 o-biphenylmethane synonym bmse000524 1 diphenylenemethane synonym bmse000524 1 alpha-diphenylenemethane-9H-fluorene synonym bmse000524 1 9H-fluorene synonym bmse000524 1 o-Biphenylmethane synonym bmse000524 1 9H-Fluorene synonym bmse000524 1 Diphenylenemethane synonym bmse000524 1 o-biphenylenemethane synonym bmse000524 1 'Fluorenyl radical' synonym bmse000524 1 Fluorene synonym bmse000524 1 2,2'-Methylenebiphenyl synonym bmse000524 1 Fluoren synonym bmse000524 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/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2 INCHI na na bmse000524 1 InChI=1S/C13H10/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12/h1-8H,9H2 INCHI ALATIS 3.003 bmse000524 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 9H-fluorene PUBCHEM_IUPAC_NAME bmse000524 1 9H-fluorene PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000524 1 9H-fluorene PUBCHEM_IUPAC_OPENEYE_NAME bmse000524 1 9H-fluorene PUBCHEM_IUPAC_CAS_NAME bmse000524 1 9H-fluorene PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000524 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C1C2=CC=CC=C2C3=CC=CC=C31 bmse000524 1 isomeric C1C2=CC=CC=C2C3=CC=CC=C31 bmse000524 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 C9 C 4.5274 1.1618 1 bmse000524 1 C10 C 5.3364 0.5740 2 bmse000524 1 C11 C 3.7183 0.5740 3 bmse000524 1 C12 C 5.0274 -0.3771 4 bmse000524 1 C13 C 4.0274 -0.3771 5 bmse000524 1 C5 C 6.3518 0.8063 6 bmse000524 1 C6 C 2.7029 0.8063 7 bmse000524 1 C7 C 5.7123 -1.1618 8 bmse000524 1 C8 C 3.3424 -1.1618 9 bmse000524 1 C1 C 7.0547 0.0376 10 bmse000524 1 C2 C 2.0000 0.0376 11 bmse000524 1 C3 C 6.7328 -0.9531 12 bmse000524 1 C4 C 2.3219 -0.9531 13 bmse000524 1 H22 H 4.9422 1.6225 14 bmse000524 1 H23 H 4.1125 1.6225 15 bmse000524 1 H18 H 6.5365 1.3981 16 bmse000524 1 H19 H 2.5182 1.3981 17 bmse000524 1 H20 H 5.5139 -1.7492 18 bmse000524 1 H21 H 3.5408 -1.7492 19 bmse000524 1 H14 H 7.6607 0.1688 20 bmse000524 1 H15 H 1.3941 0.1688 21 bmse000524 1 H16 H 7.1459 -1.4154 22 bmse000524 1 H17 H 1.9088 -1.4154 23 bmse000524 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C9 C1 BMRB bmse000524 1 C10 C2 BMRB bmse000524 1 C11 C3 BMRB bmse000524 1 C12 C4 BMRB bmse000524 1 C13 C5 BMRB bmse000524 1 C5 C6 BMRB bmse000524 1 C6 C7 BMRB bmse000524 1 C7 C8 BMRB bmse000524 1 C8 C9 BMRB bmse000524 1 C1 C10 BMRB bmse000524 1 C2 C11 BMRB bmse000524 1 C3 C12 BMRB bmse000524 1 C4 C13 BMRB bmse000524 1 H22 H14 BMRB bmse000524 1 H23 H15 BMRB bmse000524 1 H18 H16 BMRB bmse000524 1 H19 H17 BMRB bmse000524 1 H20 H18 BMRB bmse000524 1 H21 H19 BMRB bmse000524 1 H14 H20 BMRB bmse000524 1 H15 H21 BMRB bmse000524 1 H16 H22 BMRB bmse000524 1 H17 H23 BMRB bmse000524 1 C9 C9 ALATIS bmse000524 1 C10 C10 ALATIS bmse000524 1 C11 C11 ALATIS bmse000524 1 C12 C12 ALATIS bmse000524 1 C13 C13 ALATIS bmse000524 1 C5 C5 ALATIS bmse000524 1 C6 C6 ALATIS bmse000524 1 C7 C7 ALATIS bmse000524 1 C8 C8 ALATIS bmse000524 1 C1 C1 ALATIS bmse000524 1 C2 C2 ALATIS bmse000524 1 C3 C3 ALATIS bmse000524 1 C4 C4 ALATIS bmse000524 1 H22 H22 ALATIS bmse000524 1 H23 H23 ALATIS bmse000524 1 H18 H18 ALATIS bmse000524 1 H19 H19 ALATIS bmse000524 1 H20 H20 ALATIS bmse000524 1 H21 H21 ALATIS bmse000524 1 H14 H14 ALATIS bmse000524 1 H15 H15 ALATIS bmse000524 1 H16 H16 ALATIS bmse000524 1 H17 H17 ALATIS bmse000524 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 C9 C10 bmse000524 1 2 covalent SING C9 C11 bmse000524 1 3 covalent SING C9 H22 bmse000524 1 4 covalent SING C9 H23 bmse000524 1 5 covalent SING C10 C12 bmse000524 1 6 covalent DOUB C10 C5 bmse000524 1 7 covalent SING C11 C13 bmse000524 1 8 covalent DOUB C11 C6 bmse000524 1 9 covalent SING C12 C13 bmse000524 1 10 covalent DOUB C12 C7 bmse000524 1 11 covalent DOUB C13 C8 bmse000524 1 12 covalent SING C5 C1 bmse000524 1 13 covalent SING C5 H18 bmse000524 1 14 covalent SING C6 C2 bmse000524 1 15 covalent SING C6 H19 bmse000524 1 16 covalent SING C7 C3 bmse000524 1 17 covalent SING C7 H20 bmse000524 1 18 covalent SING C8 C4 bmse000524 1 19 covalent SING C8 H21 bmse000524 1 20 covalent DOUB C1 C3 bmse000524 1 21 covalent SING C1 H14 bmse000524 1 22 covalent DOUB C2 C4 bmse000524 1 23 covalent SING C2 H15 bmse000524 1 24 covalent SING C3 H16 bmse000524 1 25 covalent SING C4 H17 bmse000524 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 85165305 sid fluorene 'matching entry' bmse000524 1 no PubChem 6853 cid fluorene 'matching entry' bmse000524 1 no PubChem 72745 sid fluorene 'matching entry' bmse000524 1 no PubChem 713866 sid fluorene 'matching entry' bmse000524 1 no PubChem 5418177 sid fluorene 'matching entry' bmse000524 1 no PubChem 589366 sid fluorene 'matching entry' bmse000524 1 no PubChem 24847846 sid fluorene 'matching entry' bmse000524 1 no PubChem 39834622 sid fluorene 'matching entry' bmse000524 1 no PubChem 9917 sid fluorene 'matching entry' bmse000524 1 no PubChem 149857 sid fluorene 'matching entry' bmse000524 1 no PubChem 10429814 sid fluorene 'matching entry' bmse000524 1 no PubChem 48421531 sid fluorene 'matching entry' bmse000524 1 no PubChem 10537119 sid fluorene 'matching entry' bmse000524 1 no PubChem 14709531 sid fluorene 'matching entry' bmse000524 1 no PubChem 8144370 sid fluorene 'matching entry' bmse000524 1 no 'CAS Registry' 84987-80-4 'registry number' fluorene 'matching entry' bmse000524 1 no 'CAS Registry' 2299-68-5 'registry number' fluorene 'matching entry' bmse000524 1 no 'CAS Registry' 86-73-7 'registry number' fluorene 'matching entry' bmse000524 1 no Sigma-Aldrich 128333_ALDRICH ? fluorene 'matching entry' bmse000524 1 no ChEBI CHEBI:28266 ? fluorene 'matching entry' bmse000524 1 no HSDB 2165 ? fluorene 'matching entry' bmse000524 1 no ChemIDplus 002299685 ? fluorene 'matching entry' bmse000524 1 no ChemSpider 11500062 ? fluorene 'matching entry' bmse000524 1 no EINECS 201-695-5 ? fluorene 'matching entry' bmse000524 1 no CCRIS 947 ? fluorene 'matching entry' bmse000524 1 no NMRShiftDB 10016530 ? fluorene 'matching entry' bmse000524 1 no DTP/NCI 6787 ? fluorene 'matching entry' bmse000524 1 no NIST 2587377670 ? fluorene 'matching entry' bmse000524 1 no 'EPA DSSTox' 24106 ? fluorene 'matching entry' bmse000524 1 no UM-BBD c0388 ? fluorene 'matching entry' bmse000524 1 no KEGG C07715 'compound ID' fluorene 'matching entry' bmse000524 1 no ChemDB 4987601 ? fluorene 'matching entry' bmse000524 1 no 'NIST Chemistry WebBook' 2587377670 ? fluorene 'matching entry' bmse000524 1 yes MMCD cq_04647 ? fluorene 'matching entry' bmse000524 1 yes MDL MFCD00001111 ? fluorene 'matching entry' bmse000524 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 bmse000524 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000524 _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 fluorene 'natural abundance' 1 $fluorene Solute Saturated 1 Sigma fluorene n/a bmse000524 1 2 CDCl3 ? 1 ? Solvent 100 % ? ? ? bmse000524 1 3 TMS ? 1 ? Reference 0.5 % ? ? ? bmse000524 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 bmse000524 _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 bmse000524 1 temperature 298 K bmse000524 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000524 _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' bmse000524 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000524 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000524 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000524 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000524 2 Processing bmse000524 2 'Data analysis' bmse000524 2 'Peak picking' bmse000524 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000524 _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' bmse000524 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000524 3 'Peak picking' bmse000524 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000524 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000524 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000524 4 'Peak picking' bmse000524 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 bmse000524 _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 bmse000524 _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 bmse000524 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000524 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000524 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000524 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000524 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000524 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000524 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' bmse000524 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000524 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000524 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000524 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000524 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000524 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000524 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000524 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000524 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000524 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000524 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000524 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000524 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000524 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 bmse000524 _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 bmse000524 1 C 13 TMS 'methyl protons' ppm 0.00 ? indirect 1.000000000 bmse000524 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 bmse000524 _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 bmse000524 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000524 1 3 '1D 13C' 1 $sample_1 bmse000524 1 4 '1D DEPT90' 1 $sample_1 bmse000524 1 5 '1D DEPT135' 1 $sample_1 bmse000524 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000524 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000524 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 bmse000524 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 36.999 1 C1 bmse000524 1 2 1 1 1 C10 C 13 143.293 1 C2 bmse000524 1 3 1 1 1 C11 C 13 143.293 1 C3 bmse000524 1 4 1 1 1 C12 C 13 141.781 1 C4 bmse000524 1 5 1 1 1 C13 C 13 141.781 1 C5 bmse000524 1 6 1 1 1 C5 C 13 125.106 1 C6 bmse000524 1 7 1 1 1 C6 C 13 125.106 1 C7 bmse000524 1 8 1 1 1 C7 C 13 119.950 1 C8 bmse000524 1 9 1 1 1 C8 C 13 119.950 1 C9 bmse000524 1 10 1 1 1 C1 C 13 126.791 4 C10 bmse000524 1 11 1 1 1 C2 C 13 126.791 4 C11 bmse000524 1 12 1 1 1 C3 C 13 126.791 4 C12 bmse000524 1 13 1 1 1 C4 C 13 126.791 4 C13 bmse000524 1 14 1 1 1 H22 H 1 3.898 1 H14 bmse000524 1 15 1 1 1 H23 H 1 3.898 1 H15 bmse000524 1 16 1 1 1 H18 H 1 7.542 1 H16 bmse000524 1 17 1 1 1 H19 H 1 7.542 1 H17 bmse000524 1 18 1 1 1 H20 H 1 7.789 1 H18 bmse000524 1 19 1 1 1 H21 H 1 7.789 1 H19 bmse000524 1 20 1 1 1 H14 H 1 7.373 4 H20 bmse000524 1 21 1 1 1 H15 H 1 7.299 4 H21 bmse000524 1 22 1 1 1 H16 H 1 7.373 4 H22 bmse000524 1 23 1 1 1 H17 H 1 7.299 4 H23 bmse000524 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 20 bmse000524 1 1 21 bmse000524 1 1 22 bmse000524 1 1 23 bmse000524 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 bmse000524 _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 bmse000524 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 bmse000524 1 4 $software_4 bmse000524 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000524 1 2 bmse000524 1 3 bmse000524 1 4 bmse000524 1 5 bmse000524 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 1.5 integration bmse000524 1 2 1.5 integration bmse000524 1 3 1.5 integration bmse000524 1 4 1.5 integration bmse000524 1 5 2 integration bmse000524 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 7.786 d bmse000524 1 2 1 7.539 d bmse000524 1 3 1 7.370 t bmse000524 1 4 1 7.296 t bmse000524 1 5 1 3.895 s bmse000524 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 7.786 1 1 1 H20 bmse000524 1 1 1 7.786 1 1 1 H21 bmse000524 1 2 1 7.539 1 1 1 H18 bmse000524 1 2 1 7.539 1 1 1 H19 bmse000524 1 3 1 7.370 1 1 1 H14 bmse000524 1 3 1 7.370 1 1 1 H15 bmse000524 1 3 1 7.370 1 1 1 H16 bmse000524 1 3 1 7.370 1 1 1 H17 bmse000524 1 4 1 7.296 1 1 1 H14 bmse000524 1 4 1 7.296 1 1 1 H15 bmse000524 1 4 1 7.296 1 1 1 H16 bmse000524 1 4 1 7.296 1 1 1 H17 bmse000524 1 5 1 3.895 1 1 1 H22 bmse000524 1 5 1 3.895 1 1 1 H23 bmse000524 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000524 1 2 bmse000524 1 3 bmse000524 1 4 bmse000524 1 5 bmse000524 1 6 bmse000524 1 7 bmse000524 1 8 bmse000524 1 9 bmse000524 1 10 bmse000524 1 11 bmse000524 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 36.666 Height bmse000524 1 2 36.180 Height bmse000524 1 3 32.793 Height bmse000524 1 4 32.771 Height bmse000524 1 5 19.806 Height bmse000524 1 6 36.655 Height bmse000524 1 7 21.494 Height bmse000524 1 8 27.067 Height bmse000524 1 9 36.432 Height bmse000524 1 10 14.568 Height bmse000524 1 11 100.398 Height bmse000524 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 7.792 bmse000524 1 2 1 7.778 bmse000524 1 3 1 7.547 bmse000524 1 4 1 7.532 bmse000524 1 5 1 7.384 bmse000524 1 6 1 7.369 bmse000524 1 7 1 7.355 bmse000524 1 8 1 7.311 bmse000524 1 9 1 7.297 bmse000524 1 10 1 7.282 bmse000524 1 11 1 3.895 bmse000524 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 bmse000524 _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 bmse000524 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 bmse000524 2 4 $software_4 bmse000524 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000524 2 2 bmse000524 2 3 bmse000524 2 4 bmse000524 2 5 bmse000524 2 6 bmse000524 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 1 143.219 bmse000524 2 2 1 141.707 bmse000524 2 3 1 126.717 bmse000524 2 4 1 125.032 bmse000524 2 5 1 119.876 bmse000524 2 6 1 36.925 bmse000524 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 1 143.219 1 1 1 C10 bmse000524 2 1 1 143.219 1 1 1 C11 bmse000524 2 2 1 141.707 1 1 1 C12 bmse000524 2 2 1 141.707 1 1 1 C13 bmse000524 2 3 1 126.717 1 1 1 C1 bmse000524 2 3 1 126.717 1 1 1 C2 bmse000524 2 3 1 126.717 1 1 1 C3 bmse000524 2 3 1 126.717 1 1 1 C4 bmse000524 2 4 1 125.032 1 1 1 C5 bmse000524 2 4 1 125.032 1 1 1 C6 bmse000524 2 5 1 119.876 1 1 1 C7 bmse000524 2 5 1 119.876 1 1 1 C8 bmse000524 2 6 1 36.925 1 1 1 C9 bmse000524 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000524 2 2 bmse000524 2 3 bmse000524 2 4 bmse000524 2 5 bmse000524 2 6 bmse000524 2 7 bmse000524 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 25.662 Height bmse000524 2 2 21.004 Height bmse000524 2 3 103.417 Height bmse000524 2 4 83.624 Height bmse000524 2 5 95.896 Height bmse000524 2 6 76.093 Height bmse000524 2 7 46.569 Height bmse000524 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 1 143.226 bmse000524 2 2 1 141.714 bmse000524 2 3 1 126.733 bmse000524 2 4 1 126.713 bmse000524 2 5 1 125.041 bmse000524 2 6 1 119.887 bmse000524 2 7 1 36.943 bmse000524 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 bmse000524 _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 bmse000524 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 bmse000524 3 4 $software_4 bmse000524 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000524 3 2 bmse000524 3 3 bmse000524 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 1 126.711 bmse000524 3 2 1 125.031 bmse000524 3 3 1 119.880 bmse000524 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 126.711 1 1 1 C1 Doublet bmse000524 3 1 1 126.711 1 1 1 C2 Doublet bmse000524 3 1 1 126.711 1 1 1 C3 Doublet bmse000524 3 1 1 126.711 1 1 1 C4 Doublet bmse000524 3 2 1 125.031 1 1 1 C5 ? bmse000524 3 2 1 125.031 1 1 1 C6 ? bmse000524 3 3 1 119.880 1 1 1 C7 ? bmse000524 3 3 1 119.880 1 1 1 C8 ? bmse000524 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 bmse000524 _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 bmse000524 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 bmse000524 4 4 $software_4 bmse000524 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000524 4 2 bmse000524 4 3 bmse000524 4 4 bmse000524 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 1 126.710 positive bmse000524 4 2 1 125.030 positive bmse000524 4 3 1 119.879 positive bmse000524 4 4 1 36.929 negative bmse000524 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.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 126.710 1 1 1 C1 up bmse000524 4 1 1 126.710 1 1 1 C2 up bmse000524 4 1 1 126.710 1 1 1 C3 up bmse000524 4 1 1 126.710 1 1 1 C4 up bmse000524 4 2 1 125.030 1 1 1 C5 up bmse000524 4 2 1 125.030 1 1 1 C6 up bmse000524 4 3 1 119.879 1 1 1 C7 up bmse000524 4 3 1 119.879 1 1 1 C8 up bmse000524 4 4 1 36.929 1 1 1 C9 down bmse000524 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 bmse000524 _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 bmse000524 5 2 C 13 'Full C' 21367.5213675214 bmse000524 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 bmse000524 5 3 $software_3 bmse000524 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000524 5 2 bmse000524 5 3 bmse000524 5 4 bmse000524 5 5 bmse000524 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 7.297 bmse000524 5 1 2 126.600 bmse000524 5 2 1 7.370 bmse000524 5 2 2 126.597 bmse000524 5 3 1 7.538 bmse000524 5 3 2 124.614 bmse000524 5 4 1 7.785 bmse000524 5 4 2 119.297 bmse000524 5 5 1 3.895 bmse000524 5 5 2 36.949 bmse000524 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 7.297 1 1 1 H14 bmse000524 5 1 1 7.297 1 1 1 H15 bmse000524 5 1 1 7.297 1 1 1 H16 bmse000524 5 1 1 7.297 1 1 1 H17 bmse000524 5 1 2 126.600 1 1 1 C1 bmse000524 5 1 2 126.600 1 1 1 C2 bmse000524 5 1 2 126.600 1 1 1 C3 bmse000524 5 1 2 126.600 1 1 1 C4 bmse000524 5 2 1 7.370 1 1 1 H14 bmse000524 5 2 1 7.370 1 1 1 H15 bmse000524 5 2 1 7.370 1 1 1 H16 bmse000524 5 2 1 7.370 1 1 1 H17 bmse000524 5 2 2 126.597 1 1 1 C1 bmse000524 5 2 2 126.597 1 1 1 C2 bmse000524 5 2 2 126.597 1 1 1 C3 bmse000524 5 2 2 126.597 1 1 1 C4 bmse000524 5 3 1 7.538 1 1 1 H18 bmse000524 5 3 1 7.538 1 1 1 H19 bmse000524 5 3 2 124.614 1 1 1 C5 bmse000524 5 3 2 124.614 1 1 1 C6 bmse000524 5 4 1 7.785 1 1 1 H20 bmse000524 5 4 1 7.785 1 1 1 H21 bmse000524 5 4 2 119.297 1 1 1 C7 bmse000524 5 4 2 119.297 1 1 1 C8 bmse000524 5 5 1 3.895 1 1 1 H22 bmse000524 5 5 1 3.895 1 1 1 H23 bmse000524 5 5 2 36.949 1 1 1 C9 bmse000524 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 bmse000524 _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 bmse000524 6 2 C 13 'Full C' 28901.7341040462 bmse000524 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 bmse000524 6 3 $software_3 bmse000524 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000524 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 3.890 bmse000524 6 1 2 125.260 bmse000524 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 3.890 1 1 1 H22 bmse000524 6 1 1 3.890 1 1 1 H23 bmse000524 6 1 2 125.260 1 1 1 C5 bmse000524 6 1 2 125.260 1 1 1 C6 bmse000524 6 stop_ save_