data_bmse001138 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001138 _Entry.Title ; 3,7-Dimethylocta-1,6-dien-3-ol ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2016-02-16 _Entry.Accession_date 2016-02-17 _Entry.Last_release_date 2016-02-17 _Entry.Original_release_date 2016-02-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.92 _Entry.Original_NMR_STAR_version 3.1.1.92 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001138 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Maria Nesterova M. . . bmse001138 2 Lawrence Clos L. J. II bmse001138 3 Christopher Stancic C. . . bmse001138 4 Mark Anderson M. E. . bmse001138 5 John Markley J. L. . bmse001138 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 Resonance Facility at Madison' NMRFAM bmse001138 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001138 spectral_peak_list 5 bmse001138 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 10 bmse001138 '1H chemical shifts' 17 bmse001138 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 . . 2016-02-17 . original BMRB . bmse001138 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001138 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001138 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001138 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.DOI 10.1093/nar/gkl1031 _Citation.PubMed_ID 17170002 _Citation.Title ; Database resources of the National Center for Biotechnology Information ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full 'Nucleic Acids Research' _Citation.Journal_volume 35 _Citation.Journal_issue 'Database issue' _Citation.Journal_ISSN 0305-1048 _Citation.Page_first D1 _Citation.Page_last D2 _Citation.Year 2007 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 David Wheeler D. L. bmse001138 1 2 Tanya Barrett T. . bmse001138 1 3 Dennis Benson D. A. bmse001138 1 4 Stephen Bryant S. H. bmse001138 1 5 Kathi Canese K. . bmse001138 1 6 Vyacheslav Chetvenin V. . bmse001138 1 7 Deanna Church D. M. bmse001138 1 8 Michael DiCuccio M. . bmse001138 1 9 Ron Edgar R. . bmse001138 1 10 Scott Federhen S. . bmse001138 1 11 Lewis Geer L. Y. bmse001138 1 13 Yuri Kapustin Y. . bmse001138 1 14 Oleg Khovayko O. . bmse001138 1 15 David Landsman D. . bmse001138 1 16 David Lipman D. J. bmse001138 1 17 Thomas Madden T. L. bmse001138 1 18 Donna Maglott D. R. bmse001138 1 19 James Ostell J. . bmse001138 1 20 Vadim Miller V. . bmse001138 1 21 Kim Pruitt K. D. bmse001138 1 22 Gregory Schuler G. D. bmse001138 1 23 Edwin Sequeira E. . bmse001138 1 24 Steven Sherry S. T. bmse001138 1 25 Karl Sirotkin K. . bmse001138 1 26 Alexandre Souvorov A. . bmse001138 1 27 Grigory Starchenko G. . bmse001138 1 28 Roman Tatusov R. L. bmse001138 1 29 Tatiana Tatusova T. A. bmse001138 1 30 Lukas Wagner L. . bmse001138 1 31 Eugene Yaschenko E. . bmse001138 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001138 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.DOI 10.1007/s11306-012-0490-9 _Citation.PubMed_ID PMC3651530 _Citation.Title ; NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Metabolomics _Citation.Journal_name_full Metabolomics _Citation.Journal_volume 9 _Citation.Journal_issue 3 _Citation.Journal_ISSN 1573-3882 _Citation.Page_first 558 _Citation.Page_last 563 _Citation.Year 2013 loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Lawrence Clos L. J. II bmse001138 2 2 M Jofre M. F. . bmse001138 2 3 James Ellinger J. J. . bmse001138 2 4 William Westler W. M. . bmse001138 2 5 John Markley J. L. . bmse001138 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001138 _Assembly.ID 1 _Assembly.Name 3,7-Dimethylocta-1,6-dien-3-ol _Assembly.Number_of_components 1 _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' 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 3,7-Dimethylocta-1,6-dien-3-ol 1 $entity_1 yes native no no bmse001138 1 stop_ loop_ _Atom.Assembly_atom_ID _Atom.Entity_assembly_ID _Atom.Entity_ID _Atom.Comp_index_ID _Atom.Seq_ID _Atom.Comp_ID _Atom.Atom_ID _Atom.Type_symbol _Atom.Entry_ID _Atom.Assembly_ID 1 1 1 1 1 BMET001138 O11 O bmse001138 1 2 1 1 1 1 BMET001138 C10 C bmse001138 1 3 1 1 1 1 BMET001138 C8 C bmse001138 1 4 1 1 1 1 BMET001138 C6 C bmse001138 1 5 1 1 1 1 BMET001138 C4 C bmse001138 1 6 1 1 1 1 BMET001138 C5 C bmse001138 1 7 1 1 1 1 BMET001138 C7 C bmse001138 1 8 1 1 1 1 BMET001138 C9 C bmse001138 1 9 1 1 1 1 BMET001138 C2 C bmse001138 1 10 1 1 1 1 BMET001138 C3 C bmse001138 1 11 1 1 1 1 BMET001138 C1 C bmse001138 1 12 1 1 1 1 BMET001138 H29 H bmse001138 1 13 1 1 1 1 BMET001138 H27 H bmse001138 1 14 1 1 1 1 BMET001138 H28 H bmse001138 1 15 1 1 1 1 BMET001138 H24 H bmse001138 1 16 1 1 1 1 BMET001138 H25 H bmse001138 1 17 1 1 1 1 BMET001138 H21 H bmse001138 1 18 1 1 1 1 BMET001138 H22 H bmse001138 1 19 1 1 1 1 BMET001138 H20 H bmse001138 1 20 1 1 1 1 BMET001138 H23 H bmse001138 1 21 1 1 1 1 BMET001138 H26 H bmse001138 1 22 1 1 1 1 BMET001138 H14 H bmse001138 1 23 1 1 1 1 BMET001138 H15 H bmse001138 1 24 1 1 1 1 BMET001138 H16 H bmse001138 1 25 1 1 1 1 BMET001138 H17 H bmse001138 1 26 1 1 1 1 BMET001138 H18 H bmse001138 1 27 1 1 1 1 BMET001138 H19 H bmse001138 1 28 1 1 1 1 BMET001138 H12 H bmse001138 1 29 1 1 1 1 BMET001138 H13 H bmse001138 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001138 _Entity.ID 1 _Entity.Name 3,7-Dimethylocta-1,6-dien-3-ol _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.Nonpolymer_comp_ID BMET001138 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 154.24932 loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 BMET001138 $chem_comp_1 bmse001138 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 bmse001138 _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.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 na 'multiple natural sources' yes na na na na na bmse001138 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 bmse001138 _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 $entity_1 'chemical synthesis' bmse001138 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 bmse001138 _Chem_comp.ID BMET001138 _Chem_comp.Provenance BMRB _Chem_comp.Name 3,7-Dimethylocta-1,6-dien-3-ol _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001138 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 29 _Chem_comp.Number_atoms_nh 11 _Chem_comp.InChI_code InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C10H18O _Chem_comp.Formula_weight 154.24932 _Chem_comp.Formula_mono_iso_wt_nat 154.135765196 _Chem_comp.Formula_mono_iso_wt_13C 164.169313576 _Chem_comp.Formula_mono_iso_wt_15N 154.135765196 _Chem_comp.Formula_mono_iso_wt_13C_15N 164.169313576 _Chem_comp.Image_file_name bmse001138.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001138.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 Linalool name bmse001138 BMET001138 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 C=CC(C)(O)CCC=C(C)C SMILES_CANONICAL RDKit 2015.09.2 bmse001138 BMET001138 C=CC(C)(O)CCC=C(C)C SMILES_ISOMERIC RDKit 2015.09.2 bmse001138 BMET001138 C=CC(CCC=C(C)C)(O)C SMILES OpenBabel 2.3.2 bmse001138 BMET001138 C=CC(CCC=C(C)C)(O)C SMILES_CANONICAL OpenBabel 2.3.2 bmse001138 BMET001138 CC(=CCCC(C)(C=C)O)C SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001138 BMET001138 CC(=CCCC(C)(C=C)O)C SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001138 BMET001138 CDOSHBSSFJOMGT-UHFFFAOYSA-N INCHI_KEY OpenBabel 2.3.2 bmse001138 BMET001138 CDOSHBSSFJOMGT-UHFFFAOYSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001138 BMET001138 CDOSHBSSFJOMGT-UHFFFAOYSA-N INCHI_KEY RDKit 2015.09.2 bmse001138 BMET001138 InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3 INCHI OpenBabel 2.3.2 bmse001138 BMET001138 InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3 INCHI PUBCHEM_IUPAC na bmse001138 BMET001138 InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3 INCHI RDKit 2015.09.2 bmse001138 BMET001138 OC(CCC=C(C)C)(C)C=C SMILES RDKit 2015.09.2 bmse001138 BMET001138 InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m1/s1 INCHI ALATIS 1.0 bmse001138 BMET001138 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 3,7-Dimethylocta-1,6-dien-3-ol 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001138 BMET001138 3,7-dimethyl-3-octa-1,6-dienol PUBCHEM_IUPAC_CAS_NAME na na bmse001138 BMET001138 3,7-dimethylocta-1,6-dien-3-ol PUBCHEM_IUPAC_NAME na na bmse001138 BMET001138 3,7-dimethylocta-1,6-dien-3-ol PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001138 BMET001138 3,7-dimethylocta-1,6-dien-3-ol PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001138 BMET001138 3,7-dimethylocta-1,6-dien-3-ol PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001138 BMET001138 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Aromatic_flag _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 N 0 no 2.5369 -0.866 1 bmse001138 BMET001138 C10 C N 0 no 3.403 -0.366 2 bmse001138 BMET001138 C8 C N 0 no 4.269 0.134 3 bmse001138 BMET001138 C6 C N 0 no 5.135 -0.366 4 bmse001138 BMET001138 C4 C N 0 no 3.903 -1.232 5 bmse001138 BMET001138 C5 C N 0 no 2.903 0.5 6 bmse001138 BMET001138 C7 C N 0 no 6.001 0.134 7 bmse001138 BMET001138 C9 C N 0 no 6.8671 -0.366 8 bmse001138 BMET001138 C2 C N 0 no 7.7331 0.134 9 bmse001138 BMET001138 C3 C N 0 no 6.8671 -1.366 10 bmse001138 BMET001138 C1 C N 0 no 3.403 1.366 11 bmse001138 BMET001138 H29 H N 0 no 4.6675 0.6089 12 bmse001138 BMET001138 H27 H N 0 no 3.8705 0.6089 13 bmse001138 BMET001138 H28 H N 0 no 4.7365 -0.841 14 bmse001138 BMET001138 H24 H N 0 no 5.5335 -0.841 15 bmse001138 BMET001138 H25 H N 0 no 3.366 -1.542 16 bmse001138 BMET001138 H21 H N 0 no 4.213 -1.769 17 bmse001138 BMET001138 H22 H N 0 no 4.4399 -0.9221 18 bmse001138 BMET001138 H20 H N 0 no 2.283 0.5 19 bmse001138 BMET001138 H23 H N 0 no 6.001 0.754 20 bmse001138 BMET001138 H26 H N 0 no 2.0 -0.556 21 bmse001138 BMET001138 H14 H N 0 no 6.2471 -1.366 22 bmse001138 BMET001138 H15 H N 0 no 6.8671 -1.986 23 bmse001138 BMET001138 H16 H N 0 no 7.4871 -1.366 24 bmse001138 BMET001138 H17 H N 0 no 8.0431 -0.403 25 bmse001138 BMET001138 H18 H N 0 no 8.27 0.444 26 bmse001138 BMET001138 H19 H N 0 no 7.4231 0.6709 27 bmse001138 BMET001138 H12 H N 0 no 4.023 1.366 28 bmse001138 BMET001138 H13 H N 0 no 3.093 1.903 29 bmse001138 BMET001138 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING O11 C10 no N 1 bmse001138 BMET001138 2 covalent SING O11 H26 no N 2 bmse001138 BMET001138 3 covalent SING C10 C8 no N 3 bmse001138 BMET001138 4 covalent SING C10 C4 no N 4 bmse001138 BMET001138 5 covalent SING C10 C5 no N 5 bmse001138 BMET001138 6 covalent SING C8 C6 no N 6 bmse001138 BMET001138 7 covalent SING C8 H29 no N 7 bmse001138 BMET001138 8 covalent SING C8 H27 no N 8 bmse001138 BMET001138 9 covalent SING C6 C7 no N 9 bmse001138 BMET001138 10 covalent SING C6 H28 no N 10 bmse001138 BMET001138 11 covalent SING C6 H24 no N 11 bmse001138 BMET001138 12 covalent SING C4 H25 no N 12 bmse001138 BMET001138 13 covalent SING C4 H21 no N 13 bmse001138 BMET001138 14 covalent SING C4 H22 no N 14 bmse001138 BMET001138 15 covalent DOUB C5 C1 no N 15 bmse001138 BMET001138 16 covalent SING C5 H20 no N 16 bmse001138 BMET001138 17 covalent DOUB C7 C9 no N 17 bmse001138 BMET001138 18 covalent SING C7 H23 no N 18 bmse001138 BMET001138 19 covalent SING C9 C2 no N 19 bmse001138 BMET001138 20 covalent SING C9 C3 no N 20 bmse001138 BMET001138 21 covalent SING C2 H17 no N 21 bmse001138 BMET001138 22 covalent SING C2 H18 no N 22 bmse001138 BMET001138 23 covalent SING C2 H19 no N 23 bmse001138 BMET001138 24 covalent SING C3 H14 no N 24 bmse001138 BMET001138 25 covalent SING C3 H15 no N 25 bmse001138 BMET001138 26 covalent SING C3 H16 no N 26 bmse001138 BMET001138 27 covalent SING C1 H12 no N 27 bmse001138 BMET001138 28 covalent SING C1 H13 no N 28 bmse001138 BMET001138 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_ID _Chem_comp_db_link.Comp_ID yes MMCD cq_02338 . bmse001138 BMET001138 yes PubChem 6549 cid bmse001138 BMET001138 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_pubchem bmse001138 BMET001138 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001138 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _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 3,7-Dimethylocta-1,6-dien-3-ol 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich Linalool 'L2602 Aldrich' bmse001138 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001138 1 3 TMS . . . . . reference 0.05 % . . . bmse001138 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 bmse001138 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pressure 1 . atm bmse001138 1 temperature 298 0.1 K bmse001138 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001138 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/overview.html bmse001138 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001138 1 'data analysis' bmse001138 1 'peak picking' bmse001138 1 processing bmse001138 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001138 _Software.ID 2 _Software.Name NMRbot _Software.Version 20140114 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001138 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001138 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001138 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_kerry _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode kerry _NMR_spectrometer.Entry_ID bmse001138 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'equipped with SampleJet automated sample changer' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _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 bmse001138 _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 $kerry bmse001138 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001138 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001138 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001138 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001138 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001138 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001138 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001138 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001138 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001138 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 1D_1H text/directory nmr/set01 'NMR experiment directory' bmse001138 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001138 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001138 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001138 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001138 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001138 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001138 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001138 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001138 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001138 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001138 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001138 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001138 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001138 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001138 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001138 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001138 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001138 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001138 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001138 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001138 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001138 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001138 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001138 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_ref_set01 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_ref_set01 _Chem_shift_reference.Entry_ID bmse001138 _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 C 13 TMS 'methyl carbons' ppm 0.0 internal direct 1.0 bmse001138 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001138 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_chem_shift_set01 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set01 _Assigned_chem_shift_list.Entry_ID bmse001138 _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_ref_set01 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 bmse001138 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001138 1 3 '1D 13C' 1 $sample_1 bmse001138 1 4 '1D DEPT90' 1 $sample_1 bmse001138 1 5 '1D DEPT135' 1 $sample_1 bmse001138 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001138 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001138 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001138 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001138 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_topspin bmse001138 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 2 1 1 1 BMET001138 C10 C 13 73.5067 1 bmse001138 1 2 3 1 1 1 BMET001138 C8 C 13 41.8118 1 bmse001138 1 3 4 1 1 1 BMET001138 C6 C 13 22.8011 1 bmse001138 1 4 5 1 1 1 BMET001138 C4 C 13 27.8619 1 bmse001138 1 5 6 1 1 1 BMET001138 C5 C 13 144.79 1 bmse001138 1 6 7 1 1 1 BMET001138 C7 C 13 124.3097 1 bmse001138 1 7 8 1 1 1 BMET001138 C9 C 13 132.0059 1 bmse001138 1 8 9 1 1 1 BMET001138 C2 C 13 25.7118 2 bmse001138 1 9 10 1 1 1 BMET001138 C3 C 13 17.8794 2 bmse001138 1 10 11 1 1 1 BMET001138 C1 C 13 111.6845 1 bmse001138 1 11 12 1 1 1 BMET001138 H29 H 1 2.026 1 bmse001138 1 12 13 1 1 1 BMET001138 H27 H 1 2.026 1 bmse001138 1 13 14 1 1 1 BMET001138 H28 H 1 1.5736 1 bmse001138 1 14 15 1 1 1 BMET001138 H24 H 1 1.5736 1 bmse001138 1 15 16 1 1 1 BMET001138 H25 H 1 1.2842 1 bmse001138 1 16 17 1 1 1 BMET001138 H21 H 1 1.2842 1 bmse001138 1 17 18 1 1 1 BMET001138 H22 H 1 1.2842 1 bmse001138 1 18 19 1 1 1 BMET001138 H20 H 1 5.9143 1 bmse001138 1 19 20 1 1 1 BMET001138 H23 H 1 5.125 1 bmse001138 1 20 22 1 1 1 BMET001138 H14 H 1 1.6072 2 bmse001138 1 21 23 1 1 1 BMET001138 H15 H 1 1.6072 2 bmse001138 1 22 24 1 1 1 BMET001138 H16 H 1 1.6072 2 bmse001138 1 23 25 1 1 1 BMET001138 H17 H 1 1.6865 2 bmse001138 1 24 26 1 1 1 BMET001138 H18 H 1 1.6865 2 bmse001138 1 25 27 1 1 1 BMET001138 H19 H 1 1.6865 2 bmse001138 1 26 28 1 1 1 BMET001138 H12 H 1 5.0675 2 bmse001138 1 27 29 1 1 1 BMET001138 H13 H 1 5.2166 2 bmse001138 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01 _Spectral_peak_list.Entry_ID bmse001138 _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 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 16.0307 ppm bmse001138 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_topspin bmse001138 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001138 1 2 bmse001138 1 3 bmse001138 1 4 bmse001138 1 5 bmse001138 1 6 bmse001138 1 7 bmse001138 1 8 bmse001138 1 9 bmse001138 1 10 bmse001138 1 11 bmse001138 1 12 bmse001138 1 13 bmse001138 1 14 bmse001138 1 15 bmse001138 1 16 bmse001138 1 17 bmse001138 1 18 bmse001138 1 19 bmse001138 1 20 bmse001138 1 21 bmse001138 1 22 bmse001138 1 23 bmse001138 1 24 bmse001138 1 25 bmse001138 1 26 bmse001138 1 27 bmse001138 1 28 bmse001138 1 29 bmse001138 1 30 bmse001138 1 31 bmse001138 1 32 bmse001138 1 33 bmse001138 1 34 bmse001138 1 35 bmse001138 1 36 bmse001138 1 37 bmse001138 1 38 bmse001138 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 0.94 'relative height' bmse001138 1 2 0.99 'relative height' bmse001138 1 3 1.04 'relative height' bmse001138 1 4 1.09 'relative height' bmse001138 1 5 1.26 'relative height' bmse001138 1 6 1.34 'relative height' bmse001138 1 7 1.16 'relative height' bmse001138 1 8 1.21 'relative height' bmse001138 1 9 0.33 'relative height' bmse001138 1 10 0.28 'relative height' bmse001138 1 11 0.63 'relative height' bmse001138 1 12 0.27 'relative height' bmse001138 1 13 0.33 'relative height' bmse001138 1 14 1.24 'relative height' bmse001138 1 15 1.23 'relative height' bmse001138 1 16 1.17 'relative height' bmse001138 1 17 1.17 'relative height' bmse001138 1 18 0.28 'relative height' bmse001138 1 19 0.41 'relative height' bmse001138 1 20 0.52 'relative height' bmse001138 1 21 0.48 'relative height' bmse001138 1 22 0.42 'relative height' bmse001138 1 23 0.30 'relative height' bmse001138 1 24 6.05 'relative height' bmse001138 1 25 0.61 'relative height' bmse001138 1 26 0.29 'relative height' bmse001138 1 27 6.23 'relative height' bmse001138 1 28 2.60 'relative height' bmse001138 1 29 0.92 'relative height' bmse001138 1 30 1.80 'relative height' bmse001138 1 31 1.32 'relative height' bmse001138 1 32 0.88 'relative height' bmse001138 1 33 0.30 'relative height' bmse001138 1 34 0.82 'relative height' bmse001138 1 35 0.20 'relative height' bmse001138 1 36 0.26 'relative height' bmse001138 1 37 0.21 'relative height' bmse001138 1 38 15.00 'relative height' bmse001138 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 5.9419 bmse001138 1 2 1 5.9204 bmse001138 1 3 1 5.9072 bmse001138 1 4 1 5.8857 bmse001138 1 5 1 5.2357 bmse001138 1 6 1 5.2333 bmse001138 1 7 1 5.2010 bmse001138 1 8 1 5.1986 bmse001138 1 9 1 5.1386 bmse001138 1 10 1 5.1361 bmse001138 1 11 1 5.1243 bmse001138 1 12 1 5.1125 bmse001138 1 13 1 5.1099 bmse001138 1 14 1 5.0777 bmse001138 1 15 1 5.0753 bmse001138 1 16 1 5.0561 bmse001138 1 17 1 5.0538 bmse001138 1 18 1 2.0607 bmse001138 1 19 1 2.0464 bmse001138 1 20 1 2.0280 bmse001138 1 21 1 2.0133 bmse001138 1 22 1 2.0014 bmse001138 1 23 1 1.9874 bmse001138 1 24 1 1.6822 bmse001138 1 25 1 1.6433 bmse001138 1 26 1 1.6220 bmse001138 1 27 1 1.6046 bmse001138 1 28 1 1.5928 bmse001138 1 29 1 1.5816 bmse001138 1 30 1 1.5752 bmse001138 1 31 1 1.5624 bmse001138 1 32 1 1.5550 bmse001138 1 33 1 1.5480 bmse001138 1 34 1 1.5432 bmse001138 1 35 1 1.5358 bmse001138 1 36 1 1.5281 bmse001138 1 37 1 1.5158 bmse001138 1 38 1 1.2807 bmse001138 1 stop_ save_ save_spectral_peaks_1D_13C_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01 _Spectral_peak_list.Entry_ID bmse001138 _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 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.7742 ppm bmse001138 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_topspin bmse001138 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001138 3 2 bmse001138 3 3 bmse001138 3 4 bmse001138 3 5 bmse001138 3 6 bmse001138 3 7 bmse001138 3 8 bmse001138 3 9 bmse001138 3 10 bmse001138 3 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 4.04 'relative height' bmse001138 3 2 2.01 'relative height' bmse001138 3 3 3.98 'relative height' bmse001138 3 4 4.98 'relative height' bmse001138 3 5 2.93 'relative height' bmse001138 3 6 4.06 'relative height' bmse001138 3 7 4.49 'relative height' bmse001138 3 8 4.54 'relative height' bmse001138 3 9 4.57 'relative height' bmse001138 3 10 4.28 'relative height' bmse001138 3 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 1 144.9985 bmse001138 3 2 1 132.0059 bmse001138 3 3 1 124.2821 bmse001138 3 4 1 111.6989 bmse001138 3 5 1 73.5067 bmse001138 3 6 1 42.0018 bmse001138 3 7 1 27.8877 bmse001138 3 8 1 25.7245 bmse001138 3 9 1 22.7905 bmse001138 3 10 1 17.7112 bmse001138 3 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 6 144.9985 1 5 1 1 1 BMET001138 C5 bmse001138 3 10 1 10 17.7112 1 9 1 1 1 BMET001138 C3 bmse001138 3 2 1 8 132.0059 1 7 1 1 1 BMET001138 C9 bmse001138 3 3 1 7 124.2821 1 6 1 1 1 BMET001138 C7 bmse001138 3 4 1 11 111.6989 1 10 1 1 1 BMET001138 C1 bmse001138 3 5 1 2 73.5067 1 1 1 1 1 BMET001138 C10 bmse001138 3 6 1 3 42.0018 1 2 1 1 1 BMET001138 C8 bmse001138 3 7 1 5 27.8877 1 4 1 1 1 BMET001138 C4 bmse001138 3 8 1 9 25.7245 1 8 1 1 1 BMET001138 C2 bmse001138 3 9 1 4 22.7905 1 3 1 1 1 BMET001138 C6 bmse001138 3 stop_ save_ save_spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Entry_ID bmse001138 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.7742 ppm bmse001138 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_topspin bmse001138 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001138 4 2 bmse001138 4 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 15.00 'relative height' bmse001138 4 2 14.02 'relative height' bmse001138 4 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 1 144.9999 bmse001138 4 2 1 124.2881 bmse001138 4 stop_ save_ save_spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Entry_ID bmse001138 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.7742 ppm bmse001138 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_topspin bmse001138 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001138 5 2 bmse001138 5 3 bmse001138 5 4 bmse001138 5 5 bmse001138 5 6 bmse001138 5 7 bmse001138 5 8 bmse001138 5 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 8.80 'relative height' bmse001138 5 2 6.22 'relative height' bmse001138 5 3 -12.07 'relative height' bmse001138 5 4 -15.00 'relative height' bmse001138 5 5 13.31 'relative height' bmse001138 5 6 10.39 'relative height' bmse001138 5 7 -13.89 'relative height' bmse001138 5 8 5.28 'relative height' bmse001138 5 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 1 144.9838 bmse001138 5 2 1 124.2708 bmse001138 5 3 1 111.6845 bmse001138 5 4 1 41.9929 bmse001138 5 5 1 27.8794 bmse001138 5 6 1 25.7118 bmse001138 5 7 1 22.7779 bmse001138 5 8 1 17.6989 bmse001138 5 stop_ save_ save_spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H_13C_HSQC_set01 _Spectral_peak_list.Entry_ID bmse001138 _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 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 165.6393 ppm bmse001138 6 2 H 1 'Full H' 13.3375 ppm bmse001138 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_topspin bmse001138 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001138 6 2 bmse001138 6 3 bmse001138 6 4 bmse001138 6 5 bmse001138 6 6 bmse001138 6 7 bmse001138 6 8 bmse001138 6 9 bmse001138 6 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 32574.08 'absolute height' bmse001138 6 2 120638.48 'absolute height' bmse001138 6 3 38173.95 'absolute height' bmse001138 6 4 112394.27 'absolute height' bmse001138 6 5 160740.35 'absolute height' bmse001138 6 6 601935.63 'absolute height' bmse001138 6 7 485207.09 'absolute height' bmse001138 6 8 124483.77 'absolute height' bmse001138 6 9 299028.23 'absolute height' bmse001138 6 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 1 144.7900 bmse001138 6 1 2 5.9143 bmse001138 6 2 1 111.6638 bmse001138 6 2 2 5.0675 bmse001138 6 3 1 111.5917 bmse001138 6 3 2 5.2166 bmse001138 6 4 1 124.3097 bmse001138 6 4 2 5.1250 bmse001138 6 5 1 41.8118 bmse001138 6 5 2 1.5736 bmse001138 6 6 1 27.8619 bmse001138 6 6 2 1.2842 bmse001138 6 7 1 25.7124 bmse001138 6 7 2 1.6865 bmse001138 6 8 1 22.8011 bmse001138 6 8 2 2.0260 bmse001138 6 9 1 17.7402 bmse001138 6 9 2 1.6072 bmse001138 6 stop_ save_