data_bmse001111 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001111 _Entry.Title ; 4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene ; _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/BMSE001111 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. . . bmse001111 2 Lawrence Clos L. J. II bmse001111 3 Christopher Stancic C. . . bmse001111 4 Mark Anderson M. E. . bmse001111 5 John Markley J. L. . bmse001111 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 bmse001111 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001111 spectral_peak_list 5 bmse001111 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 15 bmse001111 '1H chemical shifts' 24 bmse001111 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 . bmse001111 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001111 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001111 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001111 _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. bmse001111 1 2 Tanya Barrett T. . bmse001111 1 3 Dennis Benson D. A. bmse001111 1 4 Stephen Bryant S. H. bmse001111 1 5 Kathi Canese K. . bmse001111 1 6 Vyacheslav Chetvenin V. . bmse001111 1 7 Deanna Church D. M. bmse001111 1 8 Michael DiCuccio M. . bmse001111 1 9 Ron Edgar R. . bmse001111 1 10 Scott Federhen S. . bmse001111 1 11 Lewis Geer L. Y. bmse001111 1 13 Yuri Kapustin Y. . bmse001111 1 14 Oleg Khovayko O. . bmse001111 1 15 David Landsman D. . bmse001111 1 16 David Lipman D. J. bmse001111 1 17 Thomas Madden T. L. bmse001111 1 18 Donna Maglott D. R. bmse001111 1 19 James Ostell J. . bmse001111 1 20 Vadim Miller V. . bmse001111 1 21 Kim Pruitt K. D. bmse001111 1 22 Gregory Schuler G. D. bmse001111 1 23 Edwin Sequeira E. . bmse001111 1 24 Steven Sherry S. T. bmse001111 1 25 Karl Sirotkin K. . bmse001111 1 26 Alexandre Souvorov A. . bmse001111 1 27 Grigory Starchenko G. . bmse001111 1 28 Roman Tatusov R. L. bmse001111 1 29 Tatiana Tatusova T. A. bmse001111 1 30 Lukas Wagner L. . bmse001111 1 31 Eugene Yaschenko E. . bmse001111 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001111 _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 bmse001111 2 2 M Jofre M. F. . bmse001111 2 3 James Ellinger J. J. . bmse001111 2 4 William Westler W. M. . bmse001111 2 5 John Markley J. L. . bmse001111 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001111 _Assembly.ID 1 _Assembly.Name 4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene _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 4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene 1 $entity_1 yes native no no bmse001111 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 BMET001111 C15 C bmse001111 1 2 1 1 1 1 BMET001111 C12 C bmse001111 1 3 1 1 1 1 BMET001111 C10 C bmse001111 1 4 1 1 1 1 BMET001111 C14 C bmse001111 1 5 1 1 1 1 BMET001111 C13 C bmse001111 1 6 1 1 1 1 BMET001111 C9 C bmse001111 1 7 1 1 1 1 BMET001111 C6 C bmse001111 1 8 1 1 1 1 BMET001111 C8 C bmse001111 1 9 1 1 1 1 BMET001111 C4 C bmse001111 1 10 1 1 1 1 BMET001111 C5 C bmse001111 1 11 1 1 1 1 BMET001111 C7 C bmse001111 1 12 1 1 1 1 BMET001111 C3 C bmse001111 1 13 1 1 1 1 BMET001111 C11 C bmse001111 1 14 1 1 1 1 BMET001111 C2 C bmse001111 1 15 1 1 1 1 BMET001111 C1 C bmse001111 1 16 1 1 1 1 BMET001111 H38 H bmse001111 1 17 1 1 1 1 BMET001111 H36 H bmse001111 1 18 1 1 1 1 BMET001111 H37 H bmse001111 1 19 1 1 1 1 BMET001111 H39 H bmse001111 1 20 1 1 1 1 BMET001111 H34 H bmse001111 1 21 1 1 1 1 BMET001111 H35 H bmse001111 1 22 1 1 1 1 BMET001111 H29 H bmse001111 1 23 1 1 1 1 BMET001111 H30 H bmse001111 1 24 1 1 1 1 BMET001111 H32 H bmse001111 1 25 1 1 1 1 BMET001111 H33 H bmse001111 1 26 1 1 1 1 BMET001111 H24 H bmse001111 1 27 1 1 1 1 BMET001111 H26 H bmse001111 1 28 1 1 1 1 BMET001111 H25 H bmse001111 1 29 1 1 1 1 BMET001111 H27 H bmse001111 1 30 1 1 1 1 BMET001111 H28 H bmse001111 1 31 1 1 1 1 BMET001111 H31 H bmse001111 1 32 1 1 1 1 BMET001111 H21 H bmse001111 1 33 1 1 1 1 BMET001111 H23 H bmse001111 1 34 1 1 1 1 BMET001111 H22 H bmse001111 1 35 1 1 1 1 BMET001111 H19 H bmse001111 1 36 1 1 1 1 BMET001111 H20 H bmse001111 1 37 1 1 1 1 BMET001111 H18 H bmse001111 1 38 1 1 1 1 BMET001111 H16 H bmse001111 1 39 1 1 1 1 BMET001111 H17 H bmse001111 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001111 _Entity.ID 1 _Entity.Name 4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene _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 BMET001111 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 204.35106 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 BMET001111 $chem_comp_1 bmse001111 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 bmse001111 _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 bmse001111 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 bmse001111 _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' bmse001111 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 bmse001111 _Chem_comp.ID BMET001111 _Chem_comp.Provenance BMRB _Chem_comp.Name 4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001111 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 39 _Chem_comp.Number_atoms_nh 15 _Chem_comp.InChI_code InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C15H24 _Chem_comp.Formula_weight 204.35106 _Chem_comp.Formula_mono_iso_wt_nat 204.187800768 _Chem_comp.Formula_mono_iso_wt_13C 219.238123338 _Chem_comp.Formula_mono_iso_wt_15N 204.187800768 _Chem_comp.Formula_mono_iso_wt_13C_15N 219.238123338 _Chem_comp.Image_file_name bmse001111.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001111.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 (+)-Valencene name bmse001111 BMET001111 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 C12(C)C(C)CCC=C1CCC(C(C)=C)C2 SMILES RDKit 2015.09.2 bmse001111 BMET001111 C=C(C)C1CCC2=CCCC(C)C2(C)C1 SMILES_CANONICAL RDKit 2015.09.2 bmse001111 BMET001111 C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1 SMILES_ISOMERIC RDKit 2015.09.2 bmse001111 BMET001111 CC(=C)[C@@H]1CCC2=CCC[C@H]([C@@]2(C1)C)C SMILES OpenBabel 2.3.2 bmse001111 BMET001111 CC(=C)[C@@H]1CCC2=CCC[C@H]([C@@]2(C1)C)C SMILES_CANONICAL OpenBabel 2.3.2 bmse001111 BMET001111 CC1CCC=C2C1(CC(CC2)C(=C)C)C SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001111 BMET001111 C[C@@H]1CCC=C2[C@]1(C[C@@H](CC2)C(=C)C)C SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001111 BMET001111 InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1 INCHI OpenBabel 2.3.2 bmse001111 BMET001111 InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1 INCHI PUBCHEM_IUPAC na bmse001111 BMET001111 InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1 INCHI RDKit 2015.09.2 bmse001111 BMET001111 QEBNYNLSCGVZOH-NFAWXSAZSA-N INCHI_KEY OpenBabel 2.3.2 bmse001111 BMET001111 QEBNYNLSCGVZOH-NFAWXSAZSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001111 BMET001111 QEBNYNLSCGVZOH-NFAWXSAZSA-N INCHI_KEY RDKit 2015.09.2 bmse001111 BMET001111 InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1 INCHI ALATIS 1.0 bmse001111 BMET001111 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 (3R,4aS,5R)-3-isopropenyl-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001111 BMET001111 (3R,4aS,5R)-3-isopropenyl-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001111 BMET001111 (3R,4aS,5R)-4a,5-dimethyl-3-(1-methylethenyl)-2,3,4,5,6,7-hexahydro-1H-naphthalene PUBCHEM_IUPAC_CAS_NAME na na bmse001111 BMET001111 (3R,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene PUBCHEM_IUPAC_NAME na na bmse001111 BMET001111 (3R,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001111 BMET001111 (3R,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001111 BMET001111 4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001111 BMET001111 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 C15 C S 0 no 5.4641 0.0 1 bmse001111 BMET001111 C12 C R 0 no 6.358 -0.5347 2 bmse001111 BMET001111 C10 C N 0 no 4.5981 -0.5 3 bmse001111 BMET001111 C14 C N 0 no 5.4641 1.0 4 bmse001111 BMET001111 C13 C R 0 no 3.732 0.0 5 bmse001111 BMET001111 C9 C N 0 no 4.5981 1.5 6 bmse001111 BMET001111 C6 C N 0 no 7.2641 -0.0208 7 bmse001111 BMET001111 C8 C N 0 no 3.732 1.0 8 bmse001111 BMET001111 C4 C N 0 no 5.4641 -1.0 9 bmse001111 BMET001111 C5 C N 0 no 7.2641 1.0208 10 bmse001111 BMET001111 C7 C N 0 no 6.358 1.5346 11 bmse001111 BMET001111 C3 C N 0 no 6.3465 -1.5346 12 bmse001111 BMET001111 C11 C N 0 no 2.866 -0.5 13 bmse001111 BMET001111 C2 C N 0 no 2.0 0.0 14 bmse001111 BMET001111 C1 C N 0 no 2.866 -1.5 15 bmse001111 BMET001111 H38 H N 0 no 6.892 -0.8499 16 bmse001111 BMET001111 H36 H N 0 no 4.1996 -0.975 17 bmse001111 BMET001111 H37 H N 0 no 4.9966 -0.975 18 bmse001111 BMET001111 H39 H N 0 no 3.732 -0.62 19 bmse001111 BMET001111 H34 H N 0 no 4.9966 1.9749 20 bmse001111 BMET001111 H35 H N 0 no 4.1996 1.9749 21 bmse001111 BMET001111 H29 H N 0 no 7.4732 -0.6045 22 bmse001111 BMET001111 H30 H N 0 no 7.875 0.0852 23 bmse001111 BMET001111 H32 H N 0 no 3.52 1.5826 24 bmse001111 BMET001111 H33 H N 0 no 3.1215 0.8923 25 bmse001111 BMET001111 H24 H N 0 no 4.8441 -1.0 26 bmse001111 BMET001111 H26 H N 0 no 5.4641 -1.62 27 bmse001111 BMET001111 H25 H N 0 no 6.0841 -1.0 28 bmse001111 BMET001111 H27 H N 0 no 7.875 0.9147 29 bmse001111 BMET001111 H28 H N 0 no 7.4732 1.6045 30 bmse001111 BMET001111 H31 H N 0 no 6.3509 2.1546 31 bmse001111 BMET001111 H21 H N 0 no 5.7265 -1.5275 32 bmse001111 BMET001111 H23 H N 0 no 6.3393 -2.1546 33 bmse001111 BMET001111 H22 H N 0 no 6.9664 -1.5418 34 bmse001111 BMET001111 H19 H N 0 no 2.31 0.5369 35 bmse001111 BMET001111 H20 H N 0 no 1.4631 0.31 36 bmse001111 BMET001111 H18 H N 0 no 1.69 -0.537 37 bmse001111 BMET001111 H16 H N 0 no 2.3291 -1.81 38 bmse001111 BMET001111 H17 H N 0 no 3.403 -1.81 39 bmse001111 BMET001111 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 C15 C12 no N 1 bmse001111 BMET001111 2 covalent SING C15 C10 no N 2 bmse001111 BMET001111 3 covalent SING C15 C14 no N 3 bmse001111 BMET001111 4 covalent SING C15 C4 no N 4 bmse001111 BMET001111 5 covalent SING C12 C6 no N 5 bmse001111 BMET001111 6 covalent SING C12 C3 no N 6 bmse001111 BMET001111 7 covalent SING C12 H38 no N 7 bmse001111 BMET001111 8 covalent SING C10 C13 no N 8 bmse001111 BMET001111 9 covalent SING C10 H36 no N 9 bmse001111 BMET001111 10 covalent SING C10 H37 no N 10 bmse001111 BMET001111 11 covalent SING C14 C9 no N 11 bmse001111 BMET001111 12 covalent DOUB C14 C7 no N 12 bmse001111 BMET001111 13 covalent SING C13 C8 no N 13 bmse001111 BMET001111 14 covalent SING C13 C11 no N 14 bmse001111 BMET001111 15 covalent SING C13 H39 no N 15 bmse001111 BMET001111 16 covalent SING C9 C8 no N 16 bmse001111 BMET001111 17 covalent SING C9 H34 no N 17 bmse001111 BMET001111 18 covalent SING C9 H35 no N 18 bmse001111 BMET001111 19 covalent SING C6 C5 no N 19 bmse001111 BMET001111 20 covalent SING C6 H29 no N 20 bmse001111 BMET001111 21 covalent SING C6 H30 no N 21 bmse001111 BMET001111 22 covalent SING C8 H32 no N 22 bmse001111 BMET001111 23 covalent SING C8 H33 no N 23 bmse001111 BMET001111 24 covalent SING C4 H24 no N 24 bmse001111 BMET001111 25 covalent SING C4 H26 no N 25 bmse001111 BMET001111 26 covalent SING C4 H25 no N 26 bmse001111 BMET001111 27 covalent SING C5 C7 no N 27 bmse001111 BMET001111 28 covalent SING C5 H27 no N 28 bmse001111 BMET001111 29 covalent SING C5 H28 no N 29 bmse001111 BMET001111 30 covalent SING C7 H31 no N 30 bmse001111 BMET001111 31 covalent SING C3 H21 no N 31 bmse001111 BMET001111 32 covalent SING C3 H23 no N 32 bmse001111 BMET001111 33 covalent SING C3 H22 no N 33 bmse001111 BMET001111 34 covalent SING C11 C2 no N 34 bmse001111 BMET001111 35 covalent DOUB C11 C1 no N 35 bmse001111 BMET001111 36 covalent SING C2 H19 no N 36 bmse001111 BMET001111 37 covalent SING C2 H20 no N 37 bmse001111 BMET001111 38 covalent SING C2 H18 no N 38 bmse001111 BMET001111 39 covalent SING C1 H16 no N 39 bmse001111 BMET001111 40 covalent SING C1 H17 no N 40 bmse001111 BMET001111 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_18006 . bmse001111 BMET001111 yes PubChem 9855795 cid bmse001111 BMET001111 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 bmse001111 BMET001111 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001111 _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 4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich (+)-Valencene 75056 bmse001111 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001111 1 3 TMS . . . . . reference 0.05 % . . . bmse001111 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 bmse001111 _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 bmse001111 1 temperature 298 0.1 K bmse001111 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001111 _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 bmse001111 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001111 1 'data analysis' bmse001111 1 'peak picking' bmse001111 1 processing bmse001111 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001111 _Software.ID 2 _Software.Name NMRbot _Software.Version 20131115 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001111 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001111 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001111 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 bmse001111 _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 bmse001111 _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 bmse001111 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001111 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001111 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001111 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001111 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001111 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001111 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001111 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001111 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001111 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' bmse001111 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001111 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001111 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001111 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001111 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001111 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001111 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001111 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001111 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001111 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001111 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001111 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001111 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001111 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001111 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001111 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001111 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001111 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001111 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001111 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001111 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001111 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001111 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001111 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 bmse001111 _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 bmse001111 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001111 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 bmse001111 _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 bmse001111 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001111 1 3 '1D 13C' 1 $sample_1 bmse001111 1 4 '1D DEPT90' 1 $sample_1 bmse001111 1 5 '1D DEPT135' 1 $sample_1 bmse001111 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001111 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001111 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001111 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001111 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 bmse001111 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 1 1 1 1 BMET001111 C15 C 13 37.8233 1 bmse001111 1 2 2 1 1 1 BMET001111 C12 C 13 40.9813 1 bmse001111 1 3 3 1 1 1 BMET001111 C10 C 13 44.7695 1 bmse001111 1 4 4 1 1 1 BMET001111 C14 C 13 143.1139 1 bmse001111 1 5 5 1 1 1 BMET001111 C13 C 13 40.9018 1 bmse001111 1 6 6 1 1 1 BMET001111 C9 C 13 32.678 1 bmse001111 1 7 7 1 1 1 BMET001111 C6 C 13 27.1349 1 bmse001111 1 8 8 1 1 1 BMET001111 C8 C 13 33.1105 1 bmse001111 1 9 9 1 1 1 BMET001111 C4 C 13 18.4147 1 bmse001111 1 10 10 1 1 1 BMET001111 C5 C 13 25.8924 1 bmse001111 1 11 11 1 1 1 BMET001111 C7 C 13 120.1185 1 bmse001111 1 12 12 1 1 1 BMET001111 C3 C 13 15.6616 1 bmse001111 1 13 13 1 1 1 BMET001111 C11 C 13 150.8021 1 bmse001111 1 14 14 1 1 1 BMET001111 C2 C 13 20.8557 1 bmse001111 1 15 15 1 1 1 BMET001111 C1 C 13 108.2739 1 bmse001111 1 16 16 1 1 1 BMET001111 H38 H 1 1.4241 1 bmse001111 1 17 17 1 1 1 BMET001111 H36 H 1 0.9833 2 bmse001111 1 18 18 1 1 1 BMET001111 H37 H 1 1.8775 2 bmse001111 1 19 19 1 1 1 BMET001111 H39 H 1 2.2336 1 bmse001111 1 20 20 1 1 1 BMET001111 H34 H 1 2.087 2 bmse001111 1 21 21 1 1 1 BMET001111 H35 H 1 2.3077 2 bmse001111 1 22 22 1 1 1 BMET001111 H29 H 1 1.4163 1 bmse001111 1 23 23 1 1 1 BMET001111 H30 H 1 1.4163 1 bmse001111 1 24 24 1 1 1 BMET001111 H32 H 1 1.1922 2 bmse001111 1 25 25 1 1 1 BMET001111 H33 H 1 1.768 2 bmse001111 1 26 26 1 1 1 BMET001111 H24 H 1 0.9571 1 bmse001111 1 27 27 1 1 1 BMET001111 H26 H 1 0.9571 1 bmse001111 1 28 28 1 1 1 BMET001111 H25 H 1 0.9571 1 bmse001111 1 29 29 1 1 1 BMET001111 H27 H 1 1.9496 2 bmse001111 1 30 30 1 1 1 BMET001111 H28 H 1 2.0308 2 bmse001111 1 31 31 1 1 1 BMET001111 H31 H 1 5.3324 1 bmse001111 1 32 32 1 1 1 BMET001111 H21 H 1 0.8724 1 bmse001111 1 33 33 1 1 1 BMET001111 H23 H 1 0.8724 1 bmse001111 1 34 34 1 1 1 BMET001111 H22 H 1 0.8724 1 bmse001111 1 35 35 1 1 1 BMET001111 H19 H 1 1.7165 1 bmse001111 1 36 36 1 1 1 BMET001111 H20 H 1 1.7165 1 bmse001111 1 37 37 1 1 1 BMET001111 H18 H 1 1.7165 1 bmse001111 1 38 38 1 1 1 BMET001111 H16 H 1 4.6829 1 bmse001111 1 39 39 1 1 1 BMET001111 H17 H 1 4.6829 1 bmse001111 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 bmse001111 _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 bmse001111 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 bmse001111 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001111 1 2 bmse001111 1 3 bmse001111 1 4 bmse001111 1 5 bmse001111 1 6 bmse001111 1 7 bmse001111 1 8 bmse001111 1 9 bmse001111 1 10 bmse001111 1 11 bmse001111 1 12 bmse001111 1 13 bmse001111 1 14 bmse001111 1 15 bmse001111 1 16 bmse001111 1 17 bmse001111 1 18 bmse001111 1 19 bmse001111 1 20 bmse001111 1 21 bmse001111 1 22 bmse001111 1 23 bmse001111 1 24 bmse001111 1 25 bmse001111 1 26 bmse001111 1 27 bmse001111 1 28 bmse001111 1 29 bmse001111 1 30 bmse001111 1 31 bmse001111 1 32 bmse001111 1 33 bmse001111 1 34 bmse001111 1 35 bmse001111 1 36 bmse001111 1 37 bmse001111 1 38 bmse001111 1 39 bmse001111 1 40 bmse001111 1 41 bmse001111 1 42 bmse001111 1 43 bmse001111 1 44 bmse001111 1 45 bmse001111 1 46 bmse001111 1 47 bmse001111 1 48 bmse001111 1 49 bmse001111 1 50 bmse001111 1 51 bmse001111 1 52 bmse001111 1 53 bmse001111 1 54 bmse001111 1 55 bmse001111 1 56 bmse001111 1 57 bmse001111 1 58 bmse001111 1 59 bmse001111 1 60 bmse001111 1 61 bmse001111 1 62 bmse001111 1 63 bmse001111 1 64 bmse001111 1 65 bmse001111 1 66 bmse001111 1 67 bmse001111 1 68 bmse001111 1 69 bmse001111 1 70 bmse001111 1 71 bmse001111 1 72 bmse001111 1 73 bmse001111 1 74 bmse001111 1 75 bmse001111 1 76 bmse001111 1 77 bmse001111 1 78 bmse001111 1 79 bmse001111 1 80 bmse001111 1 81 bmse001111 1 82 bmse001111 1 83 bmse001111 1 84 bmse001111 1 85 bmse001111 1 86 bmse001111 1 87 bmse001111 1 88 bmse001111 1 89 bmse001111 1 90 bmse001111 1 91 bmse001111 1 92 bmse001111 1 93 bmse001111 1 94 bmse001111 1 95 bmse001111 1 96 bmse001111 1 97 bmse001111 1 98 bmse001111 1 99 bmse001111 1 100 bmse001111 1 101 bmse001111 1 102 bmse001111 1 103 bmse001111 1 104 bmse001111 1 105 bmse001111 1 106 bmse001111 1 107 bmse001111 1 108 bmse001111 1 109 bmse001111 1 110 bmse001111 1 111 bmse001111 1 112 bmse001111 1 113 bmse001111 1 114 bmse001111 1 115 bmse001111 1 116 bmse001111 1 117 bmse001111 1 118 bmse001111 1 119 bmse001111 1 120 bmse001111 1 121 bmse001111 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 0.88 'relative height' bmse001111 1 2 0.83 'relative height' bmse001111 1 3 0.89 'relative height' bmse001111 1 4 0.65 'relative height' bmse001111 1 5 0.18 'relative height' bmse001111 1 6 0.32 'relative height' bmse001111 1 7 0.20 'relative height' bmse001111 1 8 0.23 'relative height' bmse001111 1 9 0.42 'relative height' bmse001111 1 10 0.52 'relative height' bmse001111 1 11 0.53 'relative height' bmse001111 1 12 0.43 'relative height' bmse001111 1 13 0.25 'relative height' bmse001111 1 14 0.27 'relative height' bmse001111 1 15 0.32 'relative height' bmse001111 1 16 0.32 'relative height' bmse001111 1 17 0.26 'relative height' bmse001111 1 18 0.25 'relative height' bmse001111 1 19 0.40 'relative height' bmse001111 1 20 0.24 'relative height' bmse001111 1 21 0.43 'relative height' bmse001111 1 22 0.78 'relative height' bmse001111 1 23 0.46 'relative height' bmse001111 1 24 0.25 'relative height' bmse001111 1 25 0.43 'relative height' bmse001111 1 26 0.24 'relative height' bmse001111 1 27 0.74 'relative height' bmse001111 1 28 0.87 'relative height' bmse001111 1 29 0.88 'relative height' bmse001111 1 30 0.77 'relative height' bmse001111 1 31 0.64 'relative height' bmse001111 1 32 0.76 'relative height' bmse001111 1 33 0.79 'relative height' bmse001111 1 34 0.73 'relative height' bmse001111 1 35 0.33 'relative height' bmse001111 1 36 0.32 'relative height' bmse001111 1 37 0.32 'relative height' bmse001111 1 38 0.37 'relative height' bmse001111 1 39 0.46 'relative height' bmse001111 1 40 0.52 'relative height' bmse001111 1 41 0.47 'relative height' bmse001111 1 42 0.46 'relative height' bmse001111 1 43 0.44 'relative height' bmse001111 1 44 0.33 'relative height' bmse001111 1 45 0.76 'relative height' bmse001111 1 46 0.67 'relative height' bmse001111 1 47 0.28 'relative height' bmse001111 1 48 0.38 'relative height' bmse001111 1 49 0.41 'relative height' bmse001111 1 50 0.37 'relative height' bmse001111 1 51 0.66 'relative height' bmse001111 1 52 0.98 'relative height' bmse001111 1 53 0.64 'relative height' bmse001111 1 54 0.71 'relative height' bmse001111 1 55 0.99 'relative height' bmse001111 1 56 0.66 'relative height' bmse001111 1 57 0.27 'relative height' bmse001111 1 58 0.53 'relative height' bmse001111 1 59 0.60 'relative height' bmse001111 1 60 0.59 'relative height' bmse001111 1 61 0.52 'relative height' bmse001111 1 62 0.52 'relative height' bmse001111 1 63 0.66 'relative height' bmse001111 1 64 1.31 'relative height' bmse001111 1 65 0.68 'relative height' bmse001111 1 66 0.64 'relative height' bmse001111 1 67 0.48 'relative height' bmse001111 1 68 8.72 'relative height' bmse001111 1 69 0.31 'relative height' bmse001111 1 70 0.27 'relative height' bmse001111 1 71 0.35 'relative height' bmse001111 1 72 0.18 'relative height' bmse001111 1 73 0.62 'relative height' bmse001111 1 74 0.18 'relative height' bmse001111 1 75 0.17 'relative height' bmse001111 1 76 0.20 'relative height' bmse001111 1 77 0.22 'relative height' bmse001111 1 78 0.36 'relative height' bmse001111 1 79 0.41 'relative height' bmse001111 1 80 1.44 'relative height' bmse001111 1 81 1.23 'relative height' bmse001111 1 82 2.25 'relative height' bmse001111 1 83 1.87 'relative height' bmse001111 1 84 1.56 'relative height' bmse001111 1 85 1.61 'relative height' bmse001111 1 86 0.69 'relative height' bmse001111 1 87 0.20 'relative height' bmse001111 1 88 0.21 'relative height' bmse001111 1 89 0.19 'relative height' bmse001111 1 90 0.23 'relative height' bmse001111 1 91 0.47 'relative height' bmse001111 1 92 0.35 'relative height' bmse001111 1 93 0.39 'relative height' bmse001111 1 94 0.41 'relative height' bmse001111 1 95 0.81 'relative height' bmse001111 1 96 0.80 'relative height' bmse001111 1 97 0.76 'relative height' bmse001111 1 98 0.58 'relative height' bmse001111 1 99 0.72 'relative height' bmse001111 1 100 0.34 'relative height' bmse001111 1 101 0.34 'relative height' bmse001111 1 102 0.24 'relative height' bmse001111 1 103 0.26 'relative height' bmse001111 1 104 1.11 'relative height' bmse001111 1 105 0.24 'relative height' bmse001111 1 106 1.87 'relative height' bmse001111 1 107 15.00 'relative height' bmse001111 1 108 0.21 'relative height' bmse001111 1 109 0.20 'relative height' bmse001111 1 110 0.28 'relative height' bmse001111 1 111 5.26 'relative height' bmse001111 1 112 2.84 'relative height' bmse001111 1 113 4.51 'relative height' bmse001111 1 114 0.31 'relative height' bmse001111 1 115 0.37 'relative height' bmse001111 1 116 0.25 'relative height' bmse001111 1 117 0.19 'relative height' bmse001111 1 118 0.83 'relative height' bmse001111 1 119 0.27 'relative height' bmse001111 1 120 0.23 'relative height' bmse001111 1 121 0.17 'relative height' bmse001111 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 5.3378 bmse001111 1 2 1 5.3328 bmse001111 1 3 1 5.3277 bmse001111 1 4 1 4.6814 bmse001111 1 5 1 2.3515 bmse001111 1 6 1 2.3364 bmse001111 1 7 1 2.3271 bmse001111 1 8 1 2.3187 bmse001111 1 9 1 2.3124 bmse001111 1 10 1 2.3086 bmse001111 1 11 1 2.3030 bmse001111 1 12 1 2.2993 bmse001111 1 13 1 2.2929 bmse001111 1 14 1 2.2847 bmse001111 1 15 1 2.2809 bmse001111 1 16 1 2.2752 bmse001111 1 17 1 2.2715 bmse001111 1 18 1 2.2640 bmse001111 1 19 1 2.2564 bmse001111 1 20 1 2.2501 bmse001111 1 21 1 2.2374 bmse001111 1 22 1 2.2314 bmse001111 1 23 1 2.2252 bmse001111 1 24 1 2.2126 bmse001111 1 25 1 2.2065 bmse001111 1 26 1 2.2004 bmse001111 1 27 1 2.1049 bmse001111 1 28 1 2.0997 bmse001111 1 29 1 2.0967 bmse001111 1 30 1 2.0915 bmse001111 1 31 1 2.0770 bmse001111 1 32 1 2.0716 bmse001111 1 33 1 2.0688 bmse001111 1 34 1 2.0635 bmse001111 1 35 1 2.0535 bmse001111 1 36 1 2.0496 bmse001111 1 37 1 2.0391 bmse001111 1 38 1 2.0327 bmse001111 1 39 1 2.0251 bmse001111 1 40 1 2.0191 bmse001111 1 41 1 2.0141 bmse001111 1 42 1 2.0041 bmse001111 1 43 1 1.9995 bmse001111 1 44 1 1.9931 bmse001111 1 45 1 1.9513 bmse001111 1 46 1 1.9458 bmse001111 1 47 1 1.9253 bmse001111 1 48 1 1.9197 bmse001111 1 49 1 1.9157 bmse001111 1 50 1 1.9102 bmse001111 1 51 1 1.8883 bmse001111 1 52 1 1.8832 bmse001111 1 53 1 1.8778 bmse001111 1 54 1 1.8629 bmse001111 1 55 1 1.8579 bmse001111 1 56 1 1.8519 bmse001111 1 57 1 1.7900 bmse001111 1 58 1 1.7848 bmse001111 1 59 1 1.7789 bmse001111 1 60 1 1.7759 bmse001111 1 61 1 1.7699 bmse001111 1 62 1 1.7650 bmse001111 1 63 1 1.7600 bmse001111 1 64 1 1.7538 bmse001111 1 65 1 1.7452 bmse001111 1 66 1 1.7398 bmse001111 1 67 1 1.7284 bmse001111 1 68 1 1.7134 bmse001111 1 69 1 1.6852 bmse001111 1 70 1 1.6713 bmse001111 1 71 1 1.6536 bmse001111 1 72 1 1.6380 bmse001111 1 73 1 1.6077 bmse001111 1 74 1 1.5802 bmse001111 1 75 1 1.5736 bmse001111 1 76 1 1.5612 bmse001111 1 77 1 1.5543 bmse001111 1 78 1 1.4506 bmse001111 1 79 1 1.4411 bmse001111 1 80 1 1.4270 bmse001111 1 81 1 1.4233 bmse001111 1 82 1 1.4161 bmse001111 1 83 1 1.4120 bmse001111 1 84 1 1.4069 bmse001111 1 85 1 1.4043 bmse001111 1 86 1 1.3935 bmse001111 1 87 1 1.3608 bmse001111 1 88 1 1.3498 bmse001111 1 89 1 1.3250 bmse001111 1 90 1 1.3097 bmse001111 1 91 1 1.2788 bmse001111 1 92 1 1.2587 bmse001111 1 93 1 1.2303 bmse001111 1 94 1 1.2219 bmse001111 1 95 1 1.2055 bmse001111 1 96 1 1.1972 bmse001111 1 97 1 1.1781 bmse001111 1 98 1 1.1725 bmse001111 1 99 1 1.1697 bmse001111 1 100 1 1.1534 bmse001111 1 101 1 1.1449 bmse001111 1 102 1 1.1365 bmse001111 1 103 1 1.0659 bmse001111 1 104 1 0.9982 bmse001111 1 105 1 0.9882 bmse001111 1 106 1 0.9728 bmse001111 1 107 1 0.9491 bmse001111 1 108 1 0.9302 bmse001111 1 109 1 0.9164 bmse001111 1 110 1 0.9013 bmse001111 1 111 1 0.8807 bmse001111 1 112 1 0.8740 bmse001111 1 113 1 0.8681 bmse001111 1 114 1 0.8510 bmse001111 1 115 1 0.8443 bmse001111 1 116 1 0.8375 bmse001111 1 117 1 0.8220 bmse001111 1 118 1 0.8000 bmse001111 1 119 1 0.7918 bmse001111 1 120 1 0.7780 bmse001111 1 121 1 0.7566 bmse001111 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 bmse001111 _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 bmse001111 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 bmse001111 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001111 3 2 bmse001111 3 3 bmse001111 3 4 bmse001111 3 5 bmse001111 3 6 bmse001111 3 7 bmse001111 3 8 bmse001111 3 9 bmse001111 3 10 bmse001111 3 11 bmse001111 3 12 bmse001111 3 13 bmse001111 3 14 bmse001111 3 15 bmse001111 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 2.09 'relative height' bmse001111 3 2 1.56 'relative height' bmse001111 3 3 4.19 'relative height' bmse001111 3 4 3.60 'relative height' bmse001111 3 5 3.16 'relative height' bmse001111 3 6 5.42 'relative height' bmse001111 3 7 5.02 'relative height' bmse001111 3 8 3.29 'relative height' bmse001111 3 9 3.24 'relative height' bmse001111 3 10 5.02 'relative height' bmse001111 3 11 3.89 'relative height' bmse001111 3 12 4.99 'relative height' bmse001111 3 13 3.96 'relative height' bmse001111 3 14 3.01 'relative height' bmse001111 3 15 3.05 'relative height' bmse001111 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 1 150.8021 bmse001111 3 2 1 143.1139 bmse001111 3 3 1 120.1185 bmse001111 3 4 1 108.2739 bmse001111 3 5 1 44.9135 bmse001111 3 6 1 40.9813 bmse001111 3 7 1 40.9018 bmse001111 3 8 1 37.8233 bmse001111 3 9 1 33.1105 bmse001111 3 10 1 32.6780 bmse001111 3 11 1 27.1349 bmse001111 3 12 1 25.8924 bmse001111 3 13 1 20.8557 bmse001111 3 14 1 18.4147 bmse001111 3 15 1 15.6616 bmse001111 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 13 150.8021 1 13 1 1 1 BMET001111 C11 bmse001111 3 10 1 6 32.6780 1 6 1 1 1 BMET001111 C9 bmse001111 3 11 1 7 27.1349 1 7 1 1 1 BMET001111 C6 bmse001111 3 12 1 10 25.8924 1 10 1 1 1 BMET001111 C5 bmse001111 3 13 1 14 20.8557 1 14 1 1 1 BMET001111 C2 bmse001111 3 14 1 9 18.4147 1 9 1 1 1 BMET001111 C4 bmse001111 3 15 1 12 15.6616 1 12 1 1 1 BMET001111 C3 bmse001111 3 2 1 4 143.1139 1 4 1 1 1 BMET001111 C14 bmse001111 3 3 1 11 120.1185 1 11 1 1 1 BMET001111 C7 bmse001111 3 4 1 15 108.2739 1 15 1 1 1 BMET001111 C1 bmse001111 3 5 1 3 44.9135 1 3 1 1 1 BMET001111 C10 bmse001111 3 6 1 2 40.9813 1 2 1 1 1 BMET001111 C12 bmse001111 3 7 1 5 40.9018 1 5 1 1 1 BMET001111 C13 bmse001111 3 8 1 1 37.8233 1 1 1 1 1 BMET001111 C15 bmse001111 3 9 1 8 33.1105 1 8 1 1 1 BMET001111 C8 bmse001111 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 bmse001111 _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 bmse001111 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 bmse001111 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001111 4 2 bmse001111 4 3 bmse001111 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' bmse001111 4 2 10.48 'relative height' bmse001111 4 3 9.44 'relative height' bmse001111 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 1 120.1363 bmse001111 4 2 1 40.9993 bmse001111 4 3 1 40.9200 bmse001111 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 bmse001111 _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 bmse001111 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 bmse001111 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001111 5 2 bmse001111 5 3 bmse001111 5 4 bmse001111 5 5 bmse001111 5 6 bmse001111 5 7 bmse001111 5 8 bmse001111 5 9 bmse001111 5 10 bmse001111 5 11 bmse001111 5 12 bmse001111 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 15.00 'relative height' bmse001111 5 2 14.54 'relative height' bmse001111 5 3 14.10 'relative height' bmse001111 5 4 0.25 'relative height' bmse001111 5 5 0.58 'relative height' bmse001111 5 6 0.66 'relative height' bmse001111 5 7 -19.12 'relative height' bmse001111 5 8 -19.56 'relative height' bmse001111 5 9 -11.32 'relative height' bmse001111 5 10 -17.31 'relative height' bmse001111 5 11 -19.03 'relative height' bmse001111 5 12 -19.24 'relative height' bmse001111 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 1 120.1185 bmse001111 5 2 1 40.9811 bmse001111 5 3 1 40.9050 bmse001111 5 4 1 20.8726 bmse001111 5 5 1 18.4357 bmse001111 5 6 1 15.6803 bmse001111 5 7 1 25.8932 bmse001111 5 8 1 108.2746 bmse001111 5 9 1 44.9201 bmse001111 5 10 1 33.1121 bmse001111 5 11 1 32.6785 bmse001111 5 12 1 27.1357 bmse001111 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 bmse001111 _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 bmse001111 6 2 H 1 'Full H' 13.3375 ppm bmse001111 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 bmse001111 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001111 6 2 bmse001111 6 3 bmse001111 6 4 bmse001111 6 5 bmse001111 6 6 bmse001111 6 7 bmse001111 6 8 bmse001111 6 9 bmse001111 6 10 bmse001111 6 11 bmse001111 6 12 bmse001111 6 13 bmse001111 6 14 bmse001111 6 15 bmse001111 6 16 bmse001111 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 78937.79 'absolute height' bmse001111 6 2 257644.65 'absolute height' bmse001111 6 3 81161.68 'absolute height' bmse001111 6 4 91518.71 'absolute height' bmse001111 6 5 86490.37 'absolute height' bmse001111 6 6 64499.80 'absolute height' bmse001111 6 7 52417.20 'absolute height' bmse001111 6 8 82909.82 'absolute height' bmse001111 6 9 90945.53 'absolute height' bmse001111 6 10 74932.31 'absolute height' bmse001111 6 11 155639.67 'absolute height' bmse001111 6 12 63144.74 'absolute height' bmse001111 6 13 50806.60 'absolute height' bmse001111 6 14 211323.53 'absolute height' bmse001111 6 15 206064.19 'absolute height' bmse001111 6 16 324308.51 'absolute height' bmse001111 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 1 120.1081 bmse001111 6 1 2 5.3347 bmse001111 6 2 1 108.0119 bmse001111 6 2 2 4.6778 bmse001111 6 3 1 44.8612 bmse001111 6 3 2 0.9807 bmse001111 6 4 1 44.8612 bmse001111 6 4 2 1.8748 bmse001111 6 5 1 40.9790 bmse001111 6 5 2 1.4169 bmse001111 6 6 1 40.9790 bmse001111 6 6 2 2.2390 bmse001111 6 7 1 32.9771 bmse001111 6 7 2 1.1954 bmse001111 6 8 1 32.9294 bmse001111 6 8 2 1.7759 bmse001111 6 9 1 32.5482 bmse001111 6 9 2 2.0855 bmse001111 6 10 1 32.5482 bmse001111 6 10 2 2.3091 bmse001111 6 11 1 27.1156 bmse001111 6 11 2 1.4147 bmse001111 6 12 1 25.8289 bmse001111 6 12 2 1.9436 bmse001111 6 13 1 25.8289 bmse001111 6 13 2 2.0296 bmse001111 6 14 1 20.7298 bmse001111 6 14 2 1.7157 bmse001111 6 15 1 18.3471 bmse001111 6 15 2 0.9589 bmse001111 6 16 1 15.4878 bmse001111 6 16 2 0.8729 bmse001111 6 stop_ save_