data_bmse000839 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000839 _Entry.Title Pulegone _Entry.Version_type update _Entry.Submission_date 2011-10-28 _Entry.Accession_date 2011-10-28 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-10-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.7 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000839 _Entry.BMRB_internal_directory_name Pulegone loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000839 2 Mark Anderson E. bmse000839 3 John Markley L. bmse000839 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'National Magnetic Facility at Madison' NMRFAM bmse000839 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000839 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000839 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 12 bmse000839 '1H chemical shifts' 27 bmse000839 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 . . 2011-10-28 2011-10-28 original BMRB 'Original spectra from MMC' bmse000839 2 . . 2011-11-03 2011-10-28 update BMRB 'Added HSQC with short sweep widths to experiment list' bmse000839 3 . . 2011-11-03 2011-10-28 update BMRB 'Added or updated data for 1H at 0.5 and 2mM' bmse000839 4 . . 2011-12-14 2011-10-28 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000839 5 . . 2012-01-19 2011-10-28 update BMRB 'removed existing spectral peaks' bmse000839 6 . . 2012-01-19 2011-10-28 update BMRB 'Updating or adding transitions and assignments - again' bmse000839 7 . . 2012-07-24 2011-10-28 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000839 8 . . 2012-09-13 2011-10-28 update BMRB 'Added PubChem SID 126596879 to database loop' bmse000839 9 . . 2012-09-18 2011-10-28 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000839 10 . . 2012-09-18 2011-10-28 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000839 11 . . 2012-10-17 2011-10-28 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000839 12 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000839 13 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000839 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000839 _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. bmse000839 1 2 T. Barrett T. ? bmse000839 1 3 D. Benson D. A. bmse000839 1 4 S. Bryant S. H. bmse000839 1 5 K. Canese K. ? bmse000839 1 6 V. Chetvenin V. ? bmse000839 1 7 D. Church D. M. bmse000839 1 8 M. DiCuccio M. ? bmse000839 1 9 R. Edgar R. ? bmse000839 1 10 S. Federhen S. ? bmse000839 1 11 L. Geer L. Y. bmse000839 1 12 W. Helmberg W. ? bmse000839 1 13 Y. Kapustin Y. ? bmse000839 1 14 D. Kenton D. L. bmse000839 1 15 O. Khovayko O. ? bmse000839 1 16 D. Lipman D. J. bmse000839 1 17 T. Madden T. L. bmse000839 1 18 D. Maglott D. R. bmse000839 1 19 J. Ostell J. ? bmse000839 1 20 K. Pruitt K. D. bmse000839 1 21 G. Schuler G. D. bmse000839 1 22 L. Schriml L. M. bmse000839 1 23 E. Sequeira E. ? bmse000839 1 24 S. Sherry S. T. bmse000839 1 25 K. Sirotkin K. ? bmse000839 1 26 A. Souvorov A. ? bmse000839 1 27 G. Starchenko G. ? bmse000839 1 28 T. Suzek T. O. bmse000839 1 29 R. Tatusov R. ? bmse000839 1 30 T. Tatusova T. A. bmse000839 1 31 L. Bagner L. ? bmse000839 1 32 E. Yaschenko E. ? bmse000839 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000839 _Assembly.ID 1 _Assembly.Name (+)-Pulegone _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 (+)-Pulegone 1 $temporary yes native no no bmse000839 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_temporary _Entity.Sf_category entity _Entity.Sf_framecode temporary _Entity.Entry_ID bmse000839 _Entity.ID 1 _Entity.Name (+)-Pulegone _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 bmse000839 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 bmse000839 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $temporary 'not applicable' bmse000839 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 bmse000839 _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 $temporary 'chemical synthesis' bmse000839 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 bmse000839 _Chem_comp.ID 1 _Chem_comp.Name (+)-Pulegone _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000839 _Chem_comp.InChI_code InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H16 O' _Chem_comp.Formula_weight 152.23344 _Chem_comp.Formula_mono_iso_wt_nat 152.1201151357 _Chem_comp.Formula_mono_iso_wt_13C 162.1536635137 _Chem_comp.Formula_mono_iso_wt_15N 152.1201151357 _Chem_comp.Formula_mono_iso_wt_13C_15N 162.1536635137 _Chem_comp.Image_file_name bmse000839.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000839.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 (+)-pulegone synonym bmse000839 1 d-Pulegone synonym bmse000839 1 (R)-2-Isopropylidene-5-methylcyclohexanone synonym bmse000839 1 (5R)-5-methyl-2-(propan-2-ylidene)cyclohexan-1-one synonym bmse000839 1 (1R)-(+)-p-Menth-4(8)-en-3-one synonym bmse000839 1 1beta-p-menth-4(8)-en-3-one synonym bmse000839 1 (R)-p-Menth-4(8)-en-3-one synonym bmse000839 1 (5R)-2-isopropylidene-5-methylcyclohexanone synonym bmse000839 1 (+)-(R)-Pulegone synonym bmse000839 1 (R)-pulegone synonym bmse000839 1 (+)-Pulegone synonym bmse000839 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/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1 INCHI na na bmse000839 1 InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1 INCHI ALATIS 3.003 bmse000839 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 (5R)-5-methyl-2-propan-2-ylidenecyclohexan-1-one PUBCHEM_IUPAC_NAME bmse000839 1 (5R)-2-isopropylidene-5-methyl-cyclohexanone PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000839 1 (5R)-2-isopropylidene-5-methyl-cyclohexanone PUBCHEM_IUPAC_OPENEYE_NAME bmse000839 1 (5R)-5-methyl-2-propan-2-ylidene-1-cyclohexanone PUBCHEM_IUPAC_CAS_NAME bmse000839 1 (5R)-5-methyl-2-propan-2-ylidene-cyclohexan-1-one PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000839 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC1CCC(=C(C)C)C(=O)C1 bmse000839 1 isomeric C[C@@H]1CCC(=C(C)C)C(=O)C1 bmse000839 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 O11 O 2.0000 0.7500 1 bmse000839 1 C8 C 3.7320 -1.2500 2 bmse000839 1 C4 C 4.5981 -0.7500 3 bmse000839 1 C6 C 2.8660 -0.7500 4 bmse000839 1 C5 C 4.5981 0.2500 5 bmse000839 1 C9 C 3.7320 0.7500 6 bmse000839 1 C10 C 2.8660 0.2500 7 bmse000839 1 C3 C 3.7320 -2.2500 8 bmse000839 1 C7 C 3.7320 1.7500 9 bmse000839 1 C1 C 4.5981 2.2500 10 bmse000839 1 C2 C 2.8660 2.2500 11 bmse000839 1 H27 H 4.2690 -1.5600 12 bmse000839 1 H21 H 4.8101 -1.3326 13 bmse000839 1 H22 H 5.2087 -0.6423 14 bmse000839 1 H25 H 2.2554 -0.6423 15 bmse000839 1 H26 H 2.6540 -1.3326 16 bmse000839 1 H23 H 5.2087 0.1423 17 bmse000839 1 H24 H 4.8101 0.8326 18 bmse000839 1 H19 H 3.1120 -2.2500 19 bmse000839 1 H18 H 3.7320 -2.8700 20 bmse000839 1 H20 H 4.3520 -2.2500 21 bmse000839 1 H14 H 4.9081 1.7131 22 bmse000839 1 H13 H 5.1350 2.5600 23 bmse000839 1 H12 H 4.2881 2.7869 24 bmse000839 1 H15 H 3.1760 2.7869 25 bmse000839 1 H16 H 2.3291 2.5600 26 bmse000839 1 H17 H 2.5560 1.7131 27 bmse000839 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O11 O1 BMRB bmse000839 1 C8 C2 BMRB bmse000839 1 C4 C3 BMRB bmse000839 1 C6 C4 BMRB bmse000839 1 C5 C5 BMRB bmse000839 1 C9 C6 BMRB bmse000839 1 C10 C7 BMRB bmse000839 1 C3 C8 BMRB bmse000839 1 C7 C9 BMRB bmse000839 1 C1 C10 BMRB bmse000839 1 C2 C11 BMRB bmse000839 1 H27 H12 BMRB bmse000839 1 H21 H13 BMRB bmse000839 1 H22 H14 BMRB bmse000839 1 H25 H15 BMRB bmse000839 1 H26 H16 BMRB bmse000839 1 H23 H17 BMRB bmse000839 1 H24 H18 BMRB bmse000839 1 H19 H19 BMRB bmse000839 1 H18 H20 BMRB bmse000839 1 H20 H21 BMRB bmse000839 1 H14 H22 BMRB bmse000839 1 H13 H23 BMRB bmse000839 1 H12 H24 BMRB bmse000839 1 H15 H25 BMRB bmse000839 1 H16 H26 BMRB bmse000839 1 H17 H27 BMRB bmse000839 1 O11 O11 ALATIS bmse000839 1 C8 C8 ALATIS bmse000839 1 C4 C4 ALATIS bmse000839 1 C6 C6 ALATIS bmse000839 1 C5 C5 ALATIS bmse000839 1 C9 C9 ALATIS bmse000839 1 C10 C10 ALATIS bmse000839 1 C3 C3 ALATIS bmse000839 1 C7 C7 ALATIS bmse000839 1 C1 C1 ALATIS bmse000839 1 C2 C2 ALATIS bmse000839 1 H27 H27 ALATIS bmse000839 1 H21 H21 ALATIS bmse000839 1 H22 H22 ALATIS bmse000839 1 H25 H25 ALATIS bmse000839 1 H26 H26 ALATIS bmse000839 1 H23 H23 ALATIS bmse000839 1 H24 H24 ALATIS bmse000839 1 H19 H19 ALATIS bmse000839 1 H18 H18 ALATIS bmse000839 1 H20 H20 ALATIS bmse000839 1 H14 H14 ALATIS bmse000839 1 H13 H13 ALATIS bmse000839 1 H12 H12 ALATIS bmse000839 1 H15 H15 ALATIS bmse000839 1 H16 H16 ALATIS bmse000839 1 H17 H17 ALATIS bmse000839 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 O11 C10 bmse000839 1 2 covalent SING C8 C4 bmse000839 1 3 covalent SING C8 C6 bmse000839 1 4 covalent SING C8 C3 bmse000839 1 5 covalent SING C8 H27 bmse000839 1 6 covalent SING C4 C5 bmse000839 1 7 covalent SING C4 H21 bmse000839 1 8 covalent SING C4 H22 bmse000839 1 9 covalent SING C6 C10 bmse000839 1 10 covalent SING C6 H25 bmse000839 1 11 covalent SING C6 H26 bmse000839 1 12 covalent SING C5 C9 bmse000839 1 13 covalent SING C5 H23 bmse000839 1 14 covalent SING C5 H24 bmse000839 1 15 covalent SING C9 C10 bmse000839 1 16 covalent DOUB C9 C7 bmse000839 1 17 covalent SING C3 H19 bmse000839 1 18 covalent SING C3 H18 bmse000839 1 19 covalent SING C3 H20 bmse000839 1 20 covalent SING C7 C1 bmse000839 1 21 covalent SING C7 C2 bmse000839 1 22 covalent SING C1 H14 bmse000839 1 23 covalent SING C1 H13 bmse000839 1 24 covalent SING C1 H12 bmse000839 1 25 covalent SING C2 H15 bmse000839 1 26 covalent SING C2 H16 bmse000839 1 27 covalent SING C2 H17 bmse000839 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 126596879 sid (+)-Pulegone 'matching entry' bmse000839 1 yes PubChem 442495 cid (+)-Pulegone 'matching entry' bmse000839 1 yes CAS 89-82-7 ? (+)-Pulegone 'matching entry' bmse000839 1 yes PubChem 24887985 sid (+)-Pulegone 'matching entry' bmse000839 1 yes MMCD cq_06562 ? (+)-Pulegone 'matching entry' bmse000839 1 yes 'MDL number' MFCD00063000 ? (+)-Pulegone 'matching entry' bmse000839 1 yes 'EC Number' 201-943-2 ? (+)-Pulegone 'matching entry' bmse000839 1 no PubChem 12079 sid (+)-Pulegone 'matching entry' bmse000839 1 no PubChem 57391083 sid (+)-Pulegone 'matching entry' bmse000839 1 no PubChem 74382172 sid (+)-Pulegone 'matching entry' bmse000839 1 no PubChem 11533235 sid (+)-Pulegone 'matching entry' bmse000839 1 no 'CAS Registry' 89-82-7 'registry number' (+)-Pulegone 'matching entry' bmse000839 1 no Sigma-Aldrich 82569_FLUKA ? (+)-Pulegone 'matching entry' bmse000839 1 no ChEBI CHEBI:35596 ? (+)-Pulegone 'matching entry' bmse000839 1 no LipidMAPS LMPR0102090025 ? (+)-Pulegone 'matching entry' bmse000839 1 no BioCyc CPD-4942 ? (+)-Pulegone 'matching entry' bmse000839 1 no KEGG C09893 'compound ID' (+)-Pulegone 'matching entry' bmse000839 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 bmse000839 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000839 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 (+)-Pulegone 'natural abundance' 1 $temporary Solute 100 mM fluka (+)-Pulegone bmse000839 1 2 CDCl3 ? ? ? Solvent 100 % ? ? bmse000839 1 3 TMS ? ? ? Reference 0.05 mM ? ? bmse000839 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID bmse000839 _Sample.ID 2 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 (+)-Pulegone 'natural abundance' 1 $temporary Solute 0.5 mM fluka (+)-Pulegone bmse000839 2 2 CDCl3 ? ? ? Solvent 100 % ? ? bmse000839 2 3 TMS ? ? ? Reference 0.00025 mM ? ? bmse000839 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID bmse000839 _Sample.ID 3 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_units _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Entry_ID _Sample_component.Sample_ID 1 (+)-Pulegone 'natural abundance' 1 $temporary Solute 2.0 mM fluka (+)-Pulegone bmse000839 3 2 CDCl3 ? ? ? Solvent 100 % ? ? bmse000839 3 3 TMS ? ? ? Reference 0.001 mM ? ? bmse000839 3 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 bmse000839 _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 bmse000839 1 temperature 298 K bmse000839 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000839 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000839 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000839 1 Processing bmse000839 1 'Data analysis' bmse000839 1 'Peak picking' bmse000839 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000839 _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 bmse000839 _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, 0.5 mM' yes 2 $sample_2 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000839 1 2 '1D 1H, 2.0 mM' yes 3 $sample_3 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000839 1 3 '1D 1H' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000839 1 4 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000839 1 5 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000839 1 6 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000839 1 7 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000839 1 8 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000839 1 9 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000839 1 10 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000839 1 11 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000839 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 1 text/directory nmr/set02/ 'NMR experiment directory' bmse000839 1 1 00.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000839 1 1 01.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000839 1 1 02.png image/png nmr/set01/spectra/1H.5 'Spectral image' bmse000839 1 2 1 text/directory nmr/set03/ 'NMR experiment directory' bmse000839 1 2 00.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000839 1 2 01.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000839 1 2 02.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000839 1 2 03.png image/png nmr/set01/spectra/1H_2 'Spectral image' bmse000839 1 3 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000839 1 3 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000839 1 3 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000839 1 3 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000839 1 3 03.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000839 1 4 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000839 1 4 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000839 1 4 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000839 1 5 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000839 1 5 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000839 1 5 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000839 1 5 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000839 1 6 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000839 1 6 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000839 1 7 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000839 1 7 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000839 1 7 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000839 1 8 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000839 1 8 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000839 1 8 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000839 1 9 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000839 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000839 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000839 1 9 02.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000839 1 10 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000839 1 10 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000839 1 10 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000839 1 11 9 text/directory nmr/set01/ 'NMR experiment directory' bmse000839 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 bmse000839 _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 bmse000839 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000839 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 bmse000839 _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, 0.5 mM' 1 $sample_1 bmse000839 1 2 '1D 1H, 2.0 mM' 1 $sample_1 bmse000839 1 3 '1D 1H' 1 $sample_1 bmse000839 1 4 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000839 1 5 '1D 13C' 1 $sample_1 bmse000839 1 6 '1D DEPT90' 1 $sample_1 bmse000839 1 7 '1D DEPT135' 1 $sample_1 bmse000839 1 8 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000839 1 9 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000839 1 10 '2D [1H,1H]-COSY' 1 $sample_1 bmse000839 1 11 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000839 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 bmse000839 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 C8 C 13 31.659 1 C2 bmse000839 1 2 1 1 1 C4 C 13 32.826 1 C3 bmse000839 1 3 1 1 1 C6 C 13 50.897 1 C4 bmse000839 1 4 1 1 1 C5 C 13 28.668 1 C5 bmse000839 1 5 1 1 1 C9 C 13 131.891 1 C6 bmse000839 1 6 1 1 1 C10 C 13 204.437 1 C7 bmse000839 1 7 1 1 1 C3 C 13 21.803 1 C8 bmse000839 1 8 1 1 1 C7 C 13 141.836 1 C9 bmse000839 1 9 1 1 1 C1 C 13 23.030 2 C10 bmse000839 1 10 1 1 1 C1 C 13 22.120 2 C10 bmse000839 1 11 1 1 1 C2 C 13 23.030 2 C11 bmse000839 1 12 1 1 1 C2 C 13 22.120 2 C11 bmse000839 1 13 1 1 1 H21 H 1 1.869 2 H13 bmse000839 1 14 1 1 1 H21 H 1 1.329 2 H13 bmse000839 1 15 1 1 1 H22 H 1 1.869 2 H14 bmse000839 1 16 1 1 1 H22 H 1 1.329 2 H14 bmse000839 1 17 1 1 1 H25 H 1 2.494 4 H15 bmse000839 1 18 1 1 1 H25 H 1 2.020 4 H15 bmse000839 1 19 1 1 1 H26 H 1 2.494 4 H16 bmse000839 1 20 1 1 1 H26 H 1 2.020 4 H16 bmse000839 1 21 1 1 1 H23 H 1 2.714 2 H17 bmse000839 1 22 1 1 1 H23 H 1 2.252 2 H17 bmse000839 1 23 1 1 1 H24 H 1 2.714 2 H18 bmse000839 1 24 1 1 1 H24 H 1 2.252 2 H18 bmse000839 1 25 1 1 1 H19 H 1 1.003 1 H19 bmse000839 1 26 1 1 1 H18 H 1 1.003 1 H20 bmse000839 1 27 1 1 1 H20 H 1 1.003 1 H21 bmse000839 1 28 1 1 1 H14 H 1 1.976 2 H22 bmse000839 1 29 1 1 1 H14 H 1 1.777 2 H22 bmse000839 1 30 1 1 1 H13 H 1 1.976 2 H23 bmse000839 1 31 1 1 1 H13 H 1 1.777 2 H23 bmse000839 1 32 1 1 1 H12 H 1 1.976 2 H24 bmse000839 1 33 1 1 1 H12 H 1 1.777 2 H24 bmse000839 1 34 1 1 1 H15 H 1 1.976 2 H25 bmse000839 1 35 1 1 1 H15 H 1 1.777 2 H25 bmse000839 1 36 1 1 1 H16 H 1 1.976 2 H26 bmse000839 1 37 1 1 1 H16 H 1 1.777 2 H26 bmse000839 1 38 1 1 1 H17 H 1 1.976 2 H27 bmse000839 1 39 1 1 1 H17 H 1 1.777 2 H27 bmse000839 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 9 bmse000839 1 1 11 bmse000839 1 2 10 bmse000839 1 2 12 bmse000839 1 3 13 bmse000839 1 3 15 bmse000839 1 4 14 bmse000839 1 4 16 bmse000839 1 5 17 bmse000839 1 5 19 bmse000839 1 6 18 bmse000839 1 6 20 bmse000839 1 7 21 bmse000839 1 7 23 bmse000839 1 8 22 bmse000839 1 8 24 bmse000839 1 9 28 bmse000839 1 9 30 bmse000839 1 9 32 bmse000839 1 9 34 bmse000839 1 9 36 bmse000839 1 9 38 bmse000839 1 10 29 bmse000839 1 10 31 bmse000839 1 10 33 bmse000839 1 10 35 bmse000839 1 10 37 bmse000839 1 10 39 bmse000839 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 bmse000839 _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 3 _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 bmse000839 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000839 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000839 1 2 bmse000839 1 3 bmse000839 1 4 bmse000839 1 5 bmse000839 1 6 bmse000839 1 7 bmse000839 1 8 bmse000839 1 9 bmse000839 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000839 1 2 1 0.5 integration bmse000839 1 3 1 0.5 integration bmse000839 1 4 1 0.5 integration bmse000839 1 5 3 0.5 integration bmse000839 1 6 1 0.5 integration bmse000839 1 7 3 0.5 integration bmse000839 1 8 1 0.5 integration bmse000839 1 9 3 0.5 integration bmse000839 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 2.714 m bmse000839 1 2 1 2.494 m bmse000839 1 3 1 2.252 t bmse000839 1 4 1 2.020 m bmse000839 1 5 1 1.976 s bmse000839 1 6 1 1.869 m bmse000839 1 7 1 1.777 s bmse000839 1 8 1 1.329 m bmse000839 1 9 1 1.003 d bmse000839 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 2.714 1 1 1 1 H23 bmse000839 1 1 1 2.714 1 1 1 1 H24 bmse000839 1 2 1 2.494 1 1 1 1 H25 bmse000839 1 2 1 2.494 1 1 1 1 H26 bmse000839 1 3 1 2.252 1 1 1 1 H23 bmse000839 1 3 1 2.252 1 1 1 1 H24 bmse000839 1 4 1 2.020 1 1 1 1 H27 bmse000839 1 4 1 2.020 1 1 1 1 H25 bmse000839 1 4 1 2.020 1 1 1 1 H26 bmse000839 1 5 1 1.976 1 1 1 1 H14 bmse000839 1 5 1 1.976 1 1 1 1 H13 bmse000839 1 5 1 1.976 1 1 1 1 H12 bmse000839 1 5 1 1.976 1 1 1 1 H15 bmse000839 1 5 1 1.976 1 1 1 1 H16 bmse000839 1 5 1 1.976 1 1 1 1 H17 bmse000839 1 6 1 1.869 1 1 1 1 H21 bmse000839 1 6 1 1.869 1 1 1 1 H22 bmse000839 1 7 1 1.777 1 1 1 1 H14 bmse000839 1 7 1 1.777 1 1 1 1 H13 bmse000839 1 7 1 1.777 1 1 1 1 H12 bmse000839 1 7 1 1.777 1 1 1 1 H15 bmse000839 1 7 1 1.777 1 1 1 1 H16 bmse000839 1 7 1 1.777 1 1 1 1 H17 bmse000839 1 8 1 1.329 1 1 1 1 H21 bmse000839 1 8 1 1.329 1 1 1 1 H22 bmse000839 1 9 1 1.003 1 1 1 1 H19 bmse000839 1 9 1 1.003 1 1 1 1 H18 bmse000839 1 9 1 1.003 1 1 1 1 H20 bmse000839 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000839 1 2 bmse000839 1 3 bmse000839 1 4 bmse000839 1 5 bmse000839 1 6 bmse000839 1 7 bmse000839 1 8 bmse000839 1 9 bmse000839 1 10 bmse000839 1 11 bmse000839 1 12 bmse000839 1 13 bmse000839 1 14 bmse000839 1 15 bmse000839 1 16 bmse000839 1 17 bmse000839 1 18 bmse000839 1 19 bmse000839 1 20 bmse000839 1 21 bmse000839 1 22 bmse000839 1 23 bmse000839 1 24 bmse000839 1 25 bmse000839 1 26 bmse000839 1 27 bmse000839 1 28 bmse000839 1 29 bmse000839 1 30 bmse000839 1 31 bmse000839 1 32 bmse000839 1 33 bmse000839 1 34 bmse000839 1 35 bmse000839 1 36 bmse000839 1 37 bmse000839 1 38 bmse000839 1 39 bmse000839 1 40 bmse000839 1 41 bmse000839 1 42 bmse000839 1 43 bmse000839 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 14157856 Height bmse000839 1 2 28656742 Height bmse000839 1 3 16164192 Height bmse000839 1 4 17445284 Height bmse000839 1 5 33326198 Height bmse000839 1 6 18772578 Height bmse000839 1 7 33506276 Height bmse000839 1 8 28495888 Height bmse000839 1 9 28529578 Height bmse000839 1 10 38740524 Height bmse000839 1 11 23000438 Height bmse000839 1 12 10869799 Height bmse000839 1 13 21267204 Height bmse000839 1 14 10320176 Height bmse000839 1 15 10343746 Height bmse000839 1 16 31905292 Height bmse000839 1 17 64491676 Height bmse000839 1 18 14516170 Height bmse000839 1 19 62068556 Height bmse000839 1 20 276100224 Height bmse000839 1 21 273339328 Height bmse000839 1 22 16995308 Height bmse000839 1 23 8917462 Height bmse000839 1 24 7744222 Height bmse000839 1 25 21859380 Height bmse000839 1 26 19428298 Height bmse000839 1 27 19033588 Height bmse000839 1 28 26301232 Height bmse000839 1 29 21471004 Height bmse000839 1 30 8114837 Height bmse000839 1 31 347029824 Height bmse000839 1 32 23112562 Height bmse000839 1 33 9457671 Height bmse000839 1 34 10519958 Height bmse000839 1 35 18797714 Height bmse000839 1 36 18670872 Height bmse000839 1 37 17379038 Height bmse000839 1 38 16267925 Height bmse000839 1 39 18454430 Height bmse000839 1 40 8749995 Height bmse000839 1 41 7374808 Height bmse000839 1 42 273706688 Height bmse000839 1 43 277444800 Height bmse000839 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 2.736 bmse000839 1 2 1 2.729 bmse000839 1 3 1 2.719 bmse000839 1 4 1 2.706 bmse000839 1 5 1 2.698 bmse000839 1 6 1 2.689 bmse000839 1 7 1 2.507 bmse000839 1 8 1 2.503 bmse000839 1 9 1 2.485 bmse000839 1 10 1 2.481 bmse000839 1 11 1 2.474 bmse000839 1 12 1 2.276 bmse000839 1 13 1 2.250 bmse000839 1 14 1 2.225 bmse000839 1 15 1 2.222 bmse000839 1 16 1 2.046 bmse000839 1 17 1 2.024 bmse000839 1 18 1 2.017 bmse000839 1 19 1 1.995 bmse000839 1 20 1 1.976 bmse000839 1 21 1 1.974 bmse000839 1 22 1 1.956 bmse000839 1 23 1 1.943 bmse000839 1 24 1 1.894 bmse000839 1 25 1 1.880 bmse000839 1 26 1 1.876 bmse000839 1 27 1 1.864 bmse000839 1 28 1 1.856 bmse000839 1 29 1 1.849 bmse000839 1 30 1 1.840 bmse000839 1 31 1 1.777 bmse000839 1 32 1 1.678 bmse000839 1 33 1 1.369 bmse000839 1 34 1 1.359 bmse000839 1 35 1 1.343 bmse000839 1 36 1 1.335 bmse000839 1 37 1 1.322 bmse000839 1 38 1 1.318 bmse000839 1 39 1 1.314 bmse000839 1 40 1 1.297 bmse000839 1 41 1 1.287 bmse000839 1 42 1 1.009 bmse000839 1 43 1 0.997 bmse000839 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 bmse000839 _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 5 _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 bmse000839 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000839 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000839 2 2 bmse000839 2 3 bmse000839 2 4 bmse000839 2 5 bmse000839 2 6 bmse000839 2 7 bmse000839 2 8 bmse000839 2 9 bmse000839 2 10 bmse000839 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 1 204.437 bmse000839 2 2 1 141.836 bmse000839 2 3 1 131.891 bmse000839 2 4 1 50.897 bmse000839 2 5 1 32.826 bmse000839 2 6 1 31.659 bmse000839 2 7 1 28.668 bmse000839 2 8 1 23.030 bmse000839 2 9 1 22.120 bmse000839 2 10 1 21.803 bmse000839 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 204.437 1 1 1 1 C10 bmse000839 2 2 1 141.836 1 1 1 1 C7 bmse000839 2 3 1 131.891 1 1 1 1 C9 bmse000839 2 4 1 50.897 1 1 1 1 C6 bmse000839 2 5 1 32.826 1 1 1 1 C4 bmse000839 2 6 1 31.659 1 1 1 1 C8 bmse000839 2 7 1 28.668 1 1 1 1 C5 bmse000839 2 8 1 23.030 1 1 1 1 C1 bmse000839 2 8 1 23.030 1 1 1 1 C2 bmse000839 2 9 1 22.120 1 1 1 1 C1 bmse000839 2 9 1 22.120 1 1 1 1 C2 bmse000839 2 10 1 21.803 1 1 1 1 C3 bmse000839 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000839 2 2 bmse000839 2 3 bmse000839 2 4 bmse000839 2 5 bmse000839 2 6 bmse000839 2 7 bmse000839 2 8 bmse000839 2 9 bmse000839 2 10 bmse000839 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 96743744 Height bmse000839 2 2 113394888 Height bmse000839 2 3 118204880 Height bmse000839 2 4 333637824 Height bmse000839 2 5 255954688 Height bmse000839 2 6 314613568 Height bmse000839 2 7 302094656 Height bmse000839 2 8 287831552 Height bmse000839 2 9 239171184 Height bmse000839 2 10 318473088 Height bmse000839 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 1 204.461 bmse000839 2 2 1 141.853 bmse000839 2 3 1 131.913 bmse000839 2 4 1 50.914 bmse000839 2 5 1 32.836 bmse000839 2 6 1 31.677 bmse000839 2 7 1 28.687 bmse000839 2 8 1 23.047 bmse000839 2 9 1 22.139 bmse000839 2 10 1 21.821 bmse000839 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 bmse000839 _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 6 _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 bmse000839 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000839 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000839 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 31.648 bmse000839 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 31.648 1 1 1 1 C8 bmse000839 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 bmse000839 _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 7 _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 bmse000839 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_1 bmse000839 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000839 4 2 bmse000839 4 3 bmse000839 4 4 bmse000839 4 5 bmse000839 4 6 bmse000839 4 7 bmse000839 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 50.896 negative bmse000839 4 2 1 32.824 negative bmse000839 4 3 1 31.657 positive bmse000839 4 4 1 28.667 negative bmse000839 4 5 1 23.028 positive bmse000839 4 6 1 22.120 positive bmse000839 4 7 1 21.801 positive bmse000839 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 50.896 1 1 1 1 C6 bmse000839 4 2 1 32.824 1 1 1 1 C4 bmse000839 4 3 1 31.657 1 1 1 1 C8 bmse000839 4 4 1 28.667 1 1 1 1 C5 bmse000839 4 5 1 23.028 1 1 1 1 C1 bmse000839 4 5 1 23.028 1 1 1 1 C2 bmse000839 4 6 1 22.120 1 1 1 1 C1 bmse000839 4 6 1 22.120 1 1 1 1 C2 bmse000839 4 7 1 21.801 1 1 1 1 C3 bmse000839 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000839 _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 8 _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 bmse000839 5 2 C 13 'Full C' 18854.049891114 bmse000839 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 bmse000839 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000839 5 2 bmse000839 5 3 bmse000839 5 4 bmse000839 5 5 bmse000839 5 6 bmse000839 5 7 bmse000839 5 8 bmse000839 5 9 bmse000839 5 10 bmse000839 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 2.496 1JCH bmse000839 5 1 2 50.883 1JCH bmse000839 5 2 1 2.002 1JCH bmse000839 5 2 2 50.883 1JCH bmse000839 5 3 1 1.865 1JCH bmse000839 5 3 2 32.839 1JCH bmse000839 5 4 1 1.329 1JCH bmse000839 5 4 2 32.839 1JCH bmse000839 5 5 1 1.977 1JCH bmse000839 5 5 2 31.662 1JCH bmse000839 5 6 1 2.714 1JCH bmse000839 5 6 2 28.675 1JCH bmse000839 5 7 1 2.252 1JCH bmse000839 5 7 2 28.675 1JCH bmse000839 5 8 1 1.975 1JCH bmse000839 5 8 2 23.034 1JCH bmse000839 5 9 1 1.779 1JCH bmse000839 5 9 2 22.127 1JCH bmse000839 5 10 1 1.004 1JCH bmse000839 5 10 2 21.803 1JCH bmse000839 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 2.496 1 1 1 1 H25 bmse000839 5 1 1 2.496 1 1 1 1 H26 bmse000839 5 1 2 50.883 1 1 1 1 C6 bmse000839 5 2 1 2.002 1 1 1 1 H25 bmse000839 5 2 1 2.002 1 1 1 1 H26 bmse000839 5 2 2 50.883 1 1 1 1 C6 bmse000839 5 3 1 1.865 1 1 1 1 H21 bmse000839 5 3 1 1.865 1 1 1 1 H22 bmse000839 5 3 2 32.839 1 1 1 1 C4 bmse000839 5 4 1 1.329 1 1 1 1 H21 bmse000839 5 4 1 1.329 1 1 1 1 H22 bmse000839 5 4 2 32.839 1 1 1 1 C4 bmse000839 5 5 1 1.977 1 1 1 1 H27 bmse000839 5 5 2 31.662 1 1 1 1 C8 bmse000839 5 6 1 2.714 1 1 1 1 H23 bmse000839 5 6 1 2.714 1 1 1 1 H24 bmse000839 5 6 2 28.675 1 1 1 1 C5 bmse000839 5 7 1 2.252 1 1 1 1 H23 bmse000839 5 7 1 2.252 1 1 1 1 H24 bmse000839 5 7 2 28.675 1 1 1 1 C5 bmse000839 5 8 1 1.975 1 1 1 1 H14 bmse000839 5 8 1 1.975 1 1 1 1 H13 bmse000839 5 8 1 1.975 1 1 1 1 H12 bmse000839 5 8 1 1.975 1 1 1 1 H15 bmse000839 5 8 1 1.975 1 1 1 1 H16 bmse000839 5 8 1 1.975 1 1 1 1 H17 bmse000839 5 8 2 23.034 1 1 1 1 C1 bmse000839 5 8 2 23.034 1 1 1 1 C2 bmse000839 5 9 1 1.779 1 1 1 1 H14 bmse000839 5 9 1 1.779 1 1 1 1 H13 bmse000839 5 9 1 1.779 1 1 1 1 H12 bmse000839 5 9 1 1.779 1 1 1 1 H15 bmse000839 5 9 1 1.779 1 1 1 1 H16 bmse000839 5 9 1 1.779 1 1 1 1 H17 bmse000839 5 9 2 22.127 1 1 1 1 C1 bmse000839 5 9 2 22.127 1 1 1 1 C2 bmse000839 5 10 1 1.004 1 1 1 1 H19 bmse000839 5 10 1 1.004 1 1 1 1 H18 bmse000839 5 10 1 1.004 1 1 1 1 H20 bmse000839 5 10 2 21.803 1 1 1 1 C3 bmse000839 5 stop_ save_ save_spectral_peak_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HMBC _Spectral_peak_list.Entry_ID bmse000839 _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 9 _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 bmse000839 6 2 C 13 'Full C' 29664.5950108848 bmse000839 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 bmse000839 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000839 6 2 bmse000839 6 3 bmse000839 6 4 bmse000839 6 5 bmse000839 6 6 bmse000839 6 7 bmse000839 6 8 bmse000839 6 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 1.002 LR bmse000839 6 1 2 31.672 LR bmse000839 6 2 1 1.002 LR bmse000839 6 2 2 32.833 LR bmse000839 6 3 1 1.003 LR bmse000839 6 3 2 50.899 LR bmse000839 6 4 1 2.715 LR bmse000839 6 4 2 141.883 LR bmse000839 6 5 1 1.777 LR bmse000839 6 5 2 141.883 LR bmse000839 6 6 1 2.711 LR bmse000839 6 6 2 131.839 LR bmse000839 6 7 1 1.777 LR bmse000839 6 7 2 131.839 LR bmse000839 6 8 1 1.332 LR bmse000839 6 8 2 131.872 LR bmse000839 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_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 1.002 1 1 1 1 H19 bmse000839 6 1 1 1.002 1 1 1 1 H18 bmse000839 6 1 1 1.002 1 1 1 1 H20 bmse000839 6 1 2 31.672 1 1 1 1 C8 bmse000839 6 2 1 1.002 1 1 1 1 H19 bmse000839 6 2 1 1.002 1 1 1 1 H18 bmse000839 6 2 1 1.002 1 1 1 1 H20 bmse000839 6 2 2 32.833 1 1 1 1 C4 bmse000839 6 3 1 1.003 1 1 1 1 H19 bmse000839 6 3 1 1.003 1 1 1 1 H18 bmse000839 6 3 1 1.003 1 1 1 1 H20 bmse000839 6 3 2 50.899 1 1 1 1 C6 bmse000839 6 4 1 2.715 1 1 1 1 H23 bmse000839 6 4 1 2.715 1 1 1 1 H24 bmse000839 6 4 2 141.883 1 1 1 1 C7 bmse000839 6 5 1 1.777 1 1 1 1 H14 bmse000839 6 5 1 1.777 1 1 1 1 H13 bmse000839 6 5 1 1.777 1 1 1 1 H12 bmse000839 6 5 1 1.777 1 1 1 1 H15 bmse000839 6 5 1 1.777 1 1 1 1 H16 bmse000839 6 5 1 1.777 1 1 1 1 H17 bmse000839 6 5 2 141.883 1 1 1 1 C7 bmse000839 6 6 1 2.711 1 1 1 1 H23 bmse000839 6 6 1 2.711 1 1 1 1 H24 bmse000839 6 6 2 131.839 1 1 1 1 C9 bmse000839 6 7 1 1.777 1 1 1 1 H14 bmse000839 6 7 1 1.777 1 1 1 1 H13 bmse000839 6 7 1 1.777 1 1 1 1 H12 bmse000839 6 7 1 1.777 1 1 1 1 H15 bmse000839 6 7 1 1.777 1 1 1 1 H16 bmse000839 6 7 1 1.777 1 1 1 1 H17 bmse000839 6 7 2 131.839 1 1 1 1 C9 bmse000839 6 8 1 1.332 1 1 1 1 H21 bmse000839 6 8 1 1.332 1 1 1 1 H22 bmse000839 6 8 2 131.872 1 1 1 1 C9 bmse000839 6 stop_ save_