data_bmse001104 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001104 _Entry.Title ; PENTYL BENZOATE ; _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/BMSE001104 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. . . bmse001104 2 Lawrence Clos L. J. II bmse001104 3 Christopher Stancic C. . . bmse001104 4 Mark Anderson M. E. . bmse001104 5 John Markley J. L. . bmse001104 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 bmse001104 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001104 spectral_peak_list 5 bmse001104 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 12 bmse001104 '1H chemical shifts' 16 bmse001104 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 . bmse001104 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001104 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001104 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001104 _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. bmse001104 1 2 Tanya Barrett T. . bmse001104 1 3 Dennis Benson D. A. bmse001104 1 4 Stephen Bryant S. H. bmse001104 1 5 Kathi Canese K. . bmse001104 1 6 Vyacheslav Chetvenin V. . bmse001104 1 7 Deanna Church D. M. bmse001104 1 8 Michael DiCuccio M. . bmse001104 1 9 Ron Edgar R. . bmse001104 1 10 Scott Federhen S. . bmse001104 1 11 Lewis Geer L. Y. bmse001104 1 13 Yuri Kapustin Y. . bmse001104 1 14 Oleg Khovayko O. . bmse001104 1 15 David Landsman D. . bmse001104 1 16 David Lipman D. J. bmse001104 1 17 Thomas Madden T. L. bmse001104 1 18 Donna Maglott D. R. bmse001104 1 19 James Ostell J. . bmse001104 1 20 Vadim Miller V. . bmse001104 1 21 Kim Pruitt K. D. bmse001104 1 22 Gregory Schuler G. D. bmse001104 1 23 Edwin Sequeira E. . bmse001104 1 24 Steven Sherry S. T. bmse001104 1 25 Karl Sirotkin K. . bmse001104 1 26 Alexandre Souvorov A. . bmse001104 1 27 Grigory Starchenko G. . bmse001104 1 28 Roman Tatusov R. L. bmse001104 1 29 Tatiana Tatusova T. A. bmse001104 1 30 Lukas Wagner L. . bmse001104 1 31 Eugene Yaschenko E. . bmse001104 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001104 _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 bmse001104 2 2 M Jofre M. F. . bmse001104 2 3 James Ellinger J. J. . bmse001104 2 4 William Westler W. M. . bmse001104 2 5 John Markley J. L. . bmse001104 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001104 _Assembly.ID 1 _Assembly.Name 'PENTYL BENZOATE' _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 'PENTYL BENZOATE' 1 $entity_1 yes native no no bmse001104 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 BMET001104 O14 O bmse001104 1 2 1 1 1 1 BMET001104 O13 O bmse001104 1 3 1 1 1 1 BMET001104 C3 C bmse001104 1 4 1 1 1 1 BMET001104 C7 C bmse001104 1 5 1 1 1 1 BMET001104 C2 C bmse001104 1 6 1 1 1 1 BMET001104 C10 C bmse001104 1 7 1 1 1 1 BMET001104 C1 C bmse001104 1 8 1 1 1 1 BMET001104 C12 C bmse001104 1 9 1 1 1 1 BMET001104 C11 C bmse001104 1 10 1 1 1 1 BMET001104 C8 C bmse001104 1 11 1 1 1 1 BMET001104 C9 C bmse001104 1 12 1 1 1 1 BMET001104 C5 C bmse001104 1 13 1 1 1 1 BMET001104 C6 C bmse001104 1 14 1 1 1 1 BMET001104 C4 C bmse001104 1 15 1 1 1 1 BMET001104 H20 H bmse001104 1 16 1 1 1 1 BMET001104 H21 H bmse001104 1 17 1 1 1 1 BMET001104 H25 H bmse001104 1 18 1 1 1 1 BMET001104 H26 H bmse001104 1 19 1 1 1 1 BMET001104 H18 H bmse001104 1 20 1 1 1 1 BMET001104 H19 H bmse001104 1 21 1 1 1 1 BMET001104 H29 H bmse001104 1 22 1 1 1 1 BMET001104 H30 H bmse001104 1 23 1 1 1 1 BMET001104 H16 H bmse001104 1 24 1 1 1 1 BMET001104 H15 H bmse001104 1 25 1 1 1 1 BMET001104 H17 H bmse001104 1 26 1 1 1 1 BMET001104 H27 H bmse001104 1 27 1 1 1 1 BMET001104 H28 H bmse001104 1 28 1 1 1 1 BMET001104 H23 H bmse001104 1 29 1 1 1 1 BMET001104 H24 H bmse001104 1 30 1 1 1 1 BMET001104 H22 H bmse001104 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001104 _Entity.ID 1 _Entity.Name 'PENTYL BENZOATE' _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 BMET001104 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 192.25424 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 BMET001104 $chem_comp_1 bmse001104 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 bmse001104 _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 bmse001104 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 bmse001104 _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' bmse001104 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 bmse001104 _Chem_comp.ID BMET001104 _Chem_comp.Provenance BMRB _Chem_comp.Name 'PENTYL BENZOATE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001104 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 30 _Chem_comp.Number_atoms_nh 14 _Chem_comp.InChI_code InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula C12H16O2 _Chem_comp.Formula_weight 192.25424 _Chem_comp.Formula_mono_iso_wt_nat 192.115029752 _Chem_comp.Formula_mono_iso_wt_13C 204.155287808 _Chem_comp.Formula_mono_iso_wt_15N 192.115029752 _Chem_comp.Formula_mono_iso_wt_13C_15N 204.155287808 _Chem_comp.Image_file_name bmse001104.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001104.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 'Pentyl benzoate' name bmse001104 BMET001104 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 CCCCCOC(=O)C1=CC=CC=C1 SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001104 BMET001104 CCCCCOC(=O)C1=CC=CC=C1 SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001104 BMET001104 CCCCCOC(=O)c1ccccc1 SMILES OpenBabel 2.3.2 bmse001104 BMET001104 CCCCCOC(=O)c1ccccc1 SMILES_CANONICAL OpenBabel 2.3.2 bmse001104 BMET001104 CCCCCOC(=O)c1ccccc1 SMILES_CANONICAL RDKit 2015.09.2 bmse001104 BMET001104 CCCCCOC(=O)c1ccccc1 SMILES_ISOMERIC RDKit 2015.09.2 bmse001104 BMET001104 InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3 INCHI OpenBabel 2.3.2 bmse001104 BMET001104 InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3 INCHI PUBCHEM_IUPAC na bmse001104 BMET001104 InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3 INCHI RDKit 2015.09.2 bmse001104 BMET001104 O(CCCCC)C(=O)c1ccccc1 SMILES RDKit 2015.09.2 bmse001104 BMET001104 QKNZNUNCDJZTCH-UHFFFAOYSA-N INCHI_KEY OpenBabel 2.3.2 bmse001104 BMET001104 QKNZNUNCDJZTCH-UHFFFAOYSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001104 BMET001104 QKNZNUNCDJZTCH-UHFFFAOYSA-N INCHI_KEY RDKit 2015.09.2 bmse001104 BMET001104 InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3 INCHI ALATIS 1.0 bmse001104 BMET001104 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 'PENTYL BENZOATE' 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001104 BMET001104 'benzoic acid amyl ester' PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001104 BMET001104 'benzoic acid pentyl ester' PUBCHEM_IUPAC_CAS_NAME na na bmse001104 BMET001104 'pentyl benzoate' PUBCHEM_IUPAC_NAME na na bmse001104 BMET001104 'pentyl benzoate' PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001104 BMET001104 'pentyl benzoate' PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001104 BMET001104 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 O14 O N 0 no 3.732 -0.25 1 bmse001104 BMET001104 O13 O N 0 no 2.0 -0.25 2 bmse001104 BMET001104 C3 C N 0 no 4.5981 2.25 3 bmse001104 BMET001104 C7 C N 0 no 4.5981 1.25 4 bmse001104 BMET001104 C2 C N 0 no 5.4641 2.75 5 bmse001104 BMET001104 C10 C N 0 no 3.732 0.75 6 bmse001104 BMET001104 C1 C N 0 no 5.4641 3.75 7 bmse001104 BMET001104 C12 C N 0 no 2.866 -0.75 8 bmse001104 BMET001104 C11 C N 0 yes 2.866 -1.75 9 bmse001104 BMET001104 C8 C N 0 yes 2.0 -2.25 10 bmse001104 BMET001104 C9 C N 0 yes 3.732 -2.25 11 bmse001104 BMET001104 C5 C N 0 yes 2.0 -3.25 12 bmse001104 BMET001104 C6 C N 0 yes 3.732 -3.25 13 bmse001104 BMET001104 C4 C N 0 yes 2.866 -3.75 14 bmse001104 BMET001104 H20 H N 0 no 4.386 2.8326 15 bmse001104 BMET001104 H21 H N 0 no 3.9875 2.1423 16 bmse001104 BMET001104 H25 H N 0 no 4.8101 0.6674 17 bmse001104 BMET001104 H26 H N 0 no 5.2087 1.3577 18 bmse001104 BMET001104 H18 H N 0 no 5.6762 2.1674 19 bmse001104 BMET001104 H19 H N 0 no 6.0747 2.8577 20 bmse001104 BMET001104 H29 H N 0 no 3.52 1.3326 21 bmse001104 BMET001104 H30 H N 0 no 3.1215 0.6423 22 bmse001104 BMET001104 H16 H N 0 no 6.0841 3.75 23 bmse001104 BMET001104 H15 H N 0 no 5.4641 4.37 24 bmse001104 BMET001104 H17 H N 0 no 4.8441 3.75 25 bmse001104 BMET001104 H27 H N 0 no 1.4631 -1.94 26 bmse001104 BMET001104 H28 H N 0 no 4.269 -1.94 27 bmse001104 BMET001104 H23 H N 0 no 1.4631 -3.56 28 bmse001104 BMET001104 H24 H N 0 no 4.269 -3.56 29 bmse001104 BMET001104 H22 H N 0 no 2.866 -4.37 30 bmse001104 BMET001104 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 O14 C10 no N 1 bmse001104 BMET001104 2 ester SING O14 C12 no N 2 bmse001104 BMET001104 3 carbonyl DOUB O13 C12 no N 3 bmse001104 BMET001104 4 covalent SING C3 C7 no N 4 bmse001104 BMET001104 5 covalent SING C3 C2 no N 5 bmse001104 BMET001104 6 covalent SING C3 H20 no N 6 bmse001104 BMET001104 7 covalent SING C3 H21 no N 7 bmse001104 BMET001104 8 covalent SING C7 C10 no N 8 bmse001104 BMET001104 9 covalent SING C7 H25 no N 9 bmse001104 BMET001104 10 covalent SING C7 H26 no N 10 bmse001104 BMET001104 11 covalent SING C2 C1 no N 11 bmse001104 BMET001104 12 covalent SING C2 H18 no N 12 bmse001104 BMET001104 13 covalent SING C2 H19 no N 13 bmse001104 BMET001104 14 covalent SING C10 H29 no N 14 bmse001104 BMET001104 15 covalent SING C10 H30 no N 15 bmse001104 BMET001104 16 covalent SING C1 H16 no N 16 bmse001104 BMET001104 17 covalent SING C1 H15 no N 17 bmse001104 BMET001104 18 covalent SING C1 H17 no N 18 bmse001104 BMET001104 19 covalent SING C12 C11 no N 19 bmse001104 BMET001104 20 covalent AROM C11 C8 yes N 20 bmse001104 BMET001104 21 covalent AROM C11 C9 yes N 21 bmse001104 BMET001104 22 covalent AROM C8 C5 yes N 22 bmse001104 BMET001104 23 covalent SING C8 H27 no N 23 bmse001104 BMET001104 24 covalent AROM C9 C6 yes N 24 bmse001104 BMET001104 25 covalent SING C9 H28 no N 25 bmse001104 BMET001104 26 covalent AROM C5 C4 yes N 26 bmse001104 BMET001104 27 covalent SING C5 H23 no N 27 bmse001104 BMET001104 28 covalent AROM C6 C4 yes N 28 bmse001104 BMET001104 29 covalent SING C6 H24 no N 29 bmse001104 BMET001104 30 covalent SING C4 H22 no N 30 bmse001104 BMET001104 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 PubChem 16296 cid bmse001104 BMET001104 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 bmse001104 BMET001104 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001104 _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 'PENTYL BENZOATE' 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 'Pentyl benzoate' CDS000554 bmse001104 1 2 Methanol-d4 . . . . . solvent 100.0 % . . . bmse001104 1 3 TMS . . . . . reference 0.05 % . . . bmse001104 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 bmse001104 _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 bmse001104 1 temperature 298 0.1 K bmse001104 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001104 _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 bmse001104 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001104 1 'data analysis' bmse001104 1 'peak picking' bmse001104 1 processing bmse001104 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001104 _Software.ID 2 _Software.Name NMRbot _Software.Version 20140226 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001104 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001104 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001104 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 bmse001104 _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 bmse001104 _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 bmse001104 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001104 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001104 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001104 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001104 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001104 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001104 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001104 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001104 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001104 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' bmse001104 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001104 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001104 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001104 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001104 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001104 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001104 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001104 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001104 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001104 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001104 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001104 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001104 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001104 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001104 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001104 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001104 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001104 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001104 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001104 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001104 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001104 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001104 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001104 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 bmse001104 _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 bmse001104 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001104 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 bmse001104 _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 bmse001104 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001104 1 3 '1D 13C' 1 $sample_1 bmse001104 1 4 '1D DEPT90' 1 $sample_1 bmse001104 1 5 '1D DEPT135' 1 $sample_1 bmse001104 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001104 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001104 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001104 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001104 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 bmse001104 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 3 1 1 1 BMET001104 C3 C 13 29.3768 1 bmse001104 1 2 4 1 1 1 BMET001104 C7 C 13 29.5351 1 bmse001104 1 3 5 1 1 1 BMET001104 C2 C 13 23.443 1 bmse001104 1 4 6 1 1 1 BMET001104 C10 C 13 66.0774 1 bmse001104 1 5 7 1 1 1 BMET001104 C1 C 13 14.3821 1 bmse001104 1 6 8 1 1 1 BMET001104 C12 C 13 168.0743 1 bmse001104 1 7 9 1 1 1 BMET001104 C11 C 13 131.6241 1 bmse001104 1 8 10 1 1 1 BMET001104 C8 C 13 130.4304 1 bmse001104 1 9 11 1 1 1 BMET001104 C9 C 13 130.4304 1 bmse001104 1 10 12 1 1 1 BMET001104 C5 C 13 129.5242 1 bmse001104 1 11 13 1 1 1 BMET001104 C6 C 13 129.5242 1 bmse001104 1 12 14 1 1 1 BMET001104 C4 C 13 134.0111 1 bmse001104 1 13 15 1 1 1 BMET001104 H20 H 1 1.424 1 bmse001104 1 14 16 1 1 1 BMET001104 H21 H 1 1.424 1 bmse001104 1 15 17 1 1 1 BMET001104 H25 H 1 1.7776 1 bmse001104 1 16 18 1 1 1 BMET001104 H26 H 1 1.7776 1 bmse001104 1 17 19 1 1 1 BMET001104 H18 H 1 1.4117 1 bmse001104 1 18 20 1 1 1 BMET001104 H19 H 1 1.4117 1 bmse001104 1 19 21 1 1 1 BMET001104 H29 H 1 4.304 1 bmse001104 1 20 22 1 1 1 BMET001104 H30 H 1 4.304 1 bmse001104 1 21 23 1 1 1 BMET001104 H16 H 1 0.9441 1 bmse001104 1 22 24 1 1 1 BMET001104 H15 H 1 0.9441 1 bmse001104 1 23 25 1 1 1 BMET001104 H17 H 1 0.9441 1 bmse001104 1 24 26 1 1 1 BMET001104 H27 H 1 8.0058 1 bmse001104 1 25 27 1 1 1 BMET001104 H28 H 1 8.0058 1 bmse001104 1 26 28 1 1 1 BMET001104 H23 H 1 7.4738 1 bmse001104 1 27 29 1 1 1 BMET001104 H24 H 1 7.4738 1 bmse001104 1 28 30 1 1 1 BMET001104 H22 H 1 7.5925 1 bmse001104 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 bmse001104 _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' 16.03 ppm bmse001104 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 bmse001104 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001104 1 2 bmse001104 1 3 bmse001104 1 4 bmse001104 1 5 bmse001104 1 6 bmse001104 1 7 bmse001104 1 8 bmse001104 1 9 bmse001104 1 10 bmse001104 1 11 bmse001104 1 12 bmse001104 1 13 bmse001104 1 14 bmse001104 1 15 bmse001104 1 16 bmse001104 1 17 bmse001104 1 18 bmse001104 1 19 bmse001104 1 20 bmse001104 1 21 bmse001104 1 22 bmse001104 1 23 bmse001104 1 24 bmse001104 1 25 bmse001104 1 26 bmse001104 1 27 bmse001104 1 28 bmse001104 1 29 bmse001104 1 30 bmse001104 1 31 bmse001104 1 32 bmse001104 1 33 bmse001104 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 4.98 'relative height' bmse001104 1 2 4.45 'relative height' bmse001104 1 3 5.43 'relative height' bmse001104 1 4 2.48 'relative height' bmse001104 1 5 5.99 'relative height' bmse001104 1 6 5.18 'relative height' bmse001104 1 7 3.25 'relative height' bmse001104 1 8 2.17 'relative height' bmse001104 1 9 4.25 'relative height' bmse001104 1 10 2.07 'relative height' bmse001104 1 11 6.03 'relative height' bmse001104 1 12 6.06 'relative height' bmse001104 1 13 3.05 'relative height' bmse001104 1 14 2.70 'relative height' bmse001104 1 15 6.52 'relative height' bmse001104 1 16 13.23 'relative height' bmse001104 1 17 6.81 'relative height' bmse001104 1 18 3.26 'relative height' bmse001104 1 19 4.37 'relative height' bmse001104 1 20 3.73 'relative height' bmse001104 1 21 2.96 'relative height' bmse001104 1 22 3.22 'relative height' bmse001104 1 23 5.08 'relative height' bmse001104 1 24 5.69 'relative height' bmse001104 1 25 6.38 'relative height' bmse001104 1 26 4.61 'relative height' bmse001104 1 27 3.96 'relative height' bmse001104 1 28 2.41 'relative height' bmse001104 1 29 7.33 'relative height' bmse001104 1 30 2.77 'relative height' bmse001104 1 31 15.00 'relative height' bmse001104 1 32 2.91 'relative height' bmse001104 1 33 5.50 'relative height' bmse001104 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 8.0169 bmse001104 1 2 1 8.0159 bmse001104 1 3 1 8.0144 bmse001104 1 4 1 8.0040 bmse001104 1 5 1 8.0002 bmse001104 1 6 1 7.9976 bmse001104 1 7 1 7.5934 bmse001104 1 8 1 7.5785 bmse001104 1 9 1 7.4860 bmse001104 1 10 1 7.4827 bmse001104 1 11 1 7.4705 bmse001104 1 12 1 7.4699 bmse001104 1 13 1 7.4549 bmse001104 1 14 1 4.9068 bmse001104 1 15 1 4.3161 bmse001104 1 16 1 4.3028 bmse001104 1 17 1 4.2895 bmse001104 1 18 1 1.7868 bmse001104 1 19 1 1.7719 bmse001104 1 20 1 1.7575 bmse001104 1 21 1 1.4402 bmse001104 1 22 1 1.4364 bmse001104 1 23 1 1.4309 bmse001104 1 24 1 1.4222 bmse001104 1 25 1 1.4166 bmse001104 1 26 1 1.4112 bmse001104 1 27 1 1.4084 bmse001104 1 28 1 1.3978 bmse001104 1 29 1 0.9596 bmse001104 1 30 1 0.9558 bmse001104 1 31 1 0.9455 bmse001104 1 32 1 0.9356 bmse001104 1 33 1 0.9312 bmse001104 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 bmse001104 _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' 236.77 ppm bmse001104 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 bmse001104 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001104 3 2 bmse001104 3 3 bmse001104 3 4 bmse001104 3 5 bmse001104 3 6 bmse001104 3 7 bmse001104 3 8 bmse001104 3 9 bmse001104 3 10 bmse001104 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 1.12 'relative height' bmse001104 3 2 2.25 'relative height' bmse001104 3 3 1.35 'relative height' bmse001104 3 4 8.21 'relative height' bmse001104 3 5 4.15 'relative height' bmse001104 3 6 3.47 'relative height' bmse001104 3 7 3.55 'relative height' bmse001104 3 8 2.19 'relative height' bmse001104 3 9 3.89 'relative height' bmse001104 3 10 2.72 'relative height' bmse001104 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 1 168.0743 bmse001104 3 2 1 134.1746 bmse001104 3 3 1 131.6241 bmse001104 3 4 1 130.4316 bmse001104 3 5 1 129.5785 bmse001104 3 6 1 66.2096 bmse001104 3 7 1 29.5351 bmse001104 3 8 1 29.3768 bmse001104 3 9 1 23.4430 bmse001104 3 10 1 14.3667 bmse001104 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 8 168.0743 1 6 1 1 1 BMET001104 C12 bmse001104 3 10 1 7 14.3667 1 5 1 1 1 BMET001104 C1 bmse001104 3 2 1 14 134.1746 1 12 1 1 1 BMET001104 C4 bmse001104 3 3 1 9 131.6241 1 7 1 1 1 BMET001104 C11 bmse001104 3 6 1 6 66.2096 1 4 1 1 1 BMET001104 C10 bmse001104 3 7 1 4 29.5351 1 2 1 1 1 BMET001104 C7 bmse001104 3 8 1 3 29.3768 1 1 1 1 1 BMET001104 C3 bmse001104 3 9 1 5 23.4430 1 3 1 1 1 BMET001104 C2 bmse001104 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 bmse001104 _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' 236.77 ppm bmse001104 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 bmse001104 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001104 4 2 bmse001104 4 3 bmse001104 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 7.57 'relative height' bmse001104 4 2 9.06 'relative height' bmse001104 4 3 15.00 'relative height' bmse001104 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 1 134.1754 bmse001104 4 2 1 130.4319 bmse001104 4 3 1 129.5793 bmse001104 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 bmse001104 _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' 160.40 ppm bmse001104 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 bmse001104 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001104 5 2 bmse001104 5 3 bmse001104 5 4 bmse001104 5 5 bmse001104 5 6 bmse001104 5 7 bmse001104 5 8 bmse001104 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 5.84 'relative height' bmse001104 5 2 15.00 'relative height' bmse001104 5 3 9.75 'relative height' bmse001104 5 4 -13.76 'relative height' bmse001104 5 5 -13.05 'relative height' bmse001104 5 6 -11.48 'relative height' bmse001104 5 7 -6.65 'relative height' bmse001104 5 8 9.17 'relative height' bmse001104 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 1 134.1756 bmse001104 5 2 1 130.4350 bmse001104 5 3 1 129.5816 bmse001104 5 4 1 66.2125 bmse001104 5 5 1 29.5413 bmse001104 5 6 1 29.3846 bmse001104 5 7 1 23.4510 bmse001104 5 8 1 14.3753 bmse001104 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 bmse001104 _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' 165.64 ppm bmse001104 6 2 H 1 'Full H' 12.99 ppm bmse001104 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 bmse001104 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001104 6 2 bmse001104 6 3 bmse001104 6 4 bmse001104 6 5 bmse001104 6 6 bmse001104 6 7 bmse001104 6 8 bmse001104 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 178016.98 'absolute height' bmse001104 6 2 400177.77 'absolute height' bmse001104 6 3 318430.51 'absolute height' bmse001104 6 4 522237.63 'absolute height' bmse001104 6 5 214373.19 'absolute height' bmse001104 6 6 249073.53 'absolute height' bmse001104 6 7 161029.46 'absolute height' bmse001104 6 8 369083.51 'absolute height' bmse001104 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 1 134.0111 bmse001104 6 1 2 7.5925 bmse001104 6 2 1 130.4304 bmse001104 6 2 2 8.0058 bmse001104 6 3 1 129.5242 bmse001104 6 3 2 7.4738 bmse001104 6 4 1 66.0774 bmse001104 6 4 2 4.3040 bmse001104 6 5 1 29.3686 bmse001104 6 5 2 1.7776 bmse001104 6 6 1 29.3686 bmse001104 6 6 2 1.4240 bmse001104 6 7 1 23.3256 bmse001104 6 7 2 1.4208 bmse001104 6 8 1 14.3821 bmse001104 6 8 2 0.9441 bmse001104 6 stop_ save_