data_bmse001153 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001153 _Entry.Title ; (~)-Eburnamonine ; _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/BMSE001153 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. . . bmse001153 2 Lawrence Clos L. J. II bmse001153 3 Christopher Stancic C. . . bmse001153 4 Mark Anderson M. E. . bmse001153 5 John Markley J. L. . bmse001153 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 bmse001153 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001153 spectral_peak_list 5 bmse001153 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 19 bmse001153 '1H chemical shifts' 22 bmse001153 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2016-02-17 . original BMRB . bmse001153 2 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001153 3 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001153 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001153 _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. bmse001153 1 2 Tanya Barrett T. . bmse001153 1 3 Dennis Benson D. A. bmse001153 1 4 Stephen Bryant S. H. bmse001153 1 5 Kathi Canese K. . bmse001153 1 6 Vyacheslav Chetvenin V. . bmse001153 1 7 Deanna Church D. M. bmse001153 1 8 Michael DiCuccio M. . bmse001153 1 9 Ron Edgar R. . bmse001153 1 10 Scott Federhen S. . bmse001153 1 11 Lewis Geer L. Y. bmse001153 1 13 Yuri Kapustin Y. . bmse001153 1 14 Oleg Khovayko O. . bmse001153 1 15 David Landsman D. . bmse001153 1 16 David Lipman D. J. bmse001153 1 17 Thomas Madden T. L. bmse001153 1 18 Donna Maglott D. R. bmse001153 1 19 James Ostell J. . bmse001153 1 20 Vadim Miller V. . bmse001153 1 21 Kim Pruitt K. D. bmse001153 1 22 Gregory Schuler G. D. bmse001153 1 23 Edwin Sequeira E. . bmse001153 1 24 Steven Sherry S. T. bmse001153 1 25 Karl Sirotkin K. . bmse001153 1 26 Alexandre Souvorov A. . bmse001153 1 27 Grigory Starchenko G. . bmse001153 1 28 Roman Tatusov R. L. bmse001153 1 29 Tatiana Tatusova T. A. bmse001153 1 30 Lukas Wagner L. . bmse001153 1 31 Eugene Yaschenko E. . bmse001153 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001153 _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 bmse001153 2 2 M Jofre M. F. . bmse001153 2 3 James Ellinger J. J. . bmse001153 2 4 William Westler W. M. . bmse001153 2 5 John Markley J. L. . bmse001153 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001153 _Assembly.ID 1 _Assembly.Name (~)-Eburnamonine _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 (~)-Eburnamonine 1 $entity_1 yes native no no bmse001153 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 BMET001153 O22 O bmse001153 1 2 1 1 1 1 BMET001153 N20 N bmse001153 1 3 1 1 1 1 BMET001153 N21 N bmse001153 1 4 1 1 1 1 BMET001153 C19 C bmse001153 1 5 1 1 1 1 BMET001153 C18 C bmse001153 1 6 1 1 1 1 BMET001153 C9 C bmse001153 1 7 1 1 1 1 BMET001153 C17 C bmse001153 1 8 1 1 1 1 BMET001153 C12 C bmse001153 1 9 1 1 1 1 BMET001153 C2 C bmse001153 1 10 1 1 1 1 BMET001153 C5 C bmse001153 1 11 1 1 1 1 BMET001153 C10 C bmse001153 1 12 1 1 1 1 BMET001153 C11 C bmse001153 1 13 1 1 1 1 BMET001153 C14 C bmse001153 1 14 1 1 1 1 BMET001153 C8 C bmse001153 1 15 1 1 1 1 BMET001153 C16 C bmse001153 1 16 1 1 1 1 BMET001153 C13 C bmse001153 1 17 1 1 1 1 BMET001153 C15 C bmse001153 1 18 1 1 1 1 BMET001153 C1 C bmse001153 1 19 1 1 1 1 BMET001153 C6 C bmse001153 1 20 1 1 1 1 BMET001153 C7 C bmse001153 1 21 1 1 1 1 BMET001153 C3 C bmse001153 1 22 1 1 1 1 BMET001153 C4 C bmse001153 1 23 1 1 1 1 BMET001153 H44 H bmse001153 1 24 1 1 1 1 BMET001153 H36 H bmse001153 1 25 1 1 1 1 BMET001153 H37 H bmse001153 1 26 1 1 1 1 BMET001153 H42 H bmse001153 1 27 1 1 1 1 BMET001153 H43 H bmse001153 1 28 1 1 1 1 BMET001153 H26 H bmse001153 1 29 1 1 1 1 BMET001153 H27 H bmse001153 1 30 1 1 1 1 BMET001153 H30 H bmse001153 1 31 1 1 1 1 BMET001153 H31 H bmse001153 1 32 1 1 1 1 BMET001153 H38 H bmse001153 1 33 1 1 1 1 BMET001153 H39 H bmse001153 1 34 1 1 1 1 BMET001153 H40 H bmse001153 1 35 1 1 1 1 BMET001153 H41 H bmse001153 1 36 1 1 1 1 BMET001153 H34 H bmse001153 1 37 1 1 1 1 BMET001153 H35 H bmse001153 1 38 1 1 1 1 BMET001153 H24 H bmse001153 1 39 1 1 1 1 BMET001153 H23 H bmse001153 1 40 1 1 1 1 BMET001153 H25 H bmse001153 1 41 1 1 1 1 BMET001153 H32 H bmse001153 1 42 1 1 1 1 BMET001153 H33 H bmse001153 1 43 1 1 1 1 BMET001153 H28 H bmse001153 1 44 1 1 1 1 BMET001153 H29 H bmse001153 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001153 _Entity.ID 1 _Entity.Name (~)-Eburnamonine _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 BMET001153 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 294.39078 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 BMET001153 $chem_comp_1 bmse001153 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 bmse001153 _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 bmse001153 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 bmse001153 _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' bmse001153 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 bmse001153 _Chem_comp.ID BMET001153 _Chem_comp.Provenance BMRB _Chem_comp.Name (~)-Eburnamonine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001153 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 44 _Chem_comp.Number_atoms_nh 22 _Chem_comp.InChI_code InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula C19H22N2O _Chem_comp.Formula_weight 294.39078 _Chem_comp.Formula_mono_iso_wt_nat 294.173213334001 _Chem_comp.Formula_mono_iso_wt_13C 313.236955256001 _Chem_comp.Formula_mono_iso_wt_15N 296.167283120001 _Chem_comp.Formula_mono_iso_wt_13C_15N 315.231025042001 _Chem_comp.Image_file_name bmse001153.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001153.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 (~)-Eburnamonine name bmse001153 BMET001153 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 CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2 SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001153 BMET001153 CCC12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)C32 SMILES_CANONICAL RDKit 2015.09.2 bmse001153 BMET001153 CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2 SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001153 BMET001153 CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@@H]32 SMILES_ISOMERIC RDKit 2015.09.2 bmse001153 BMET001153 CC[C@]12CCCN3[C@@H]2c2n(C(=O)C1)c1c(c2CC3)cccc1 SMILES OpenBabel 2.3.2 bmse001153 BMET001153 CC[C@]12CCCN3[C@@H]2c2n(C(=O)C1)c1c(c2CC3)cccc1 SMILES_CANONICAL OpenBabel 2.3.2 bmse001153 BMET001153 ; InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1 ; INCHI OpenBabel 2.3.2 bmse001153 BMET001153 ; InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1 ; INCHI PUBCHEM_IUPAC na bmse001153 BMET001153 ; InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1 ; INCHI RDKit 2015.09.2 bmse001153 BMET001153 O=C1n2c3c(c4c2cccc4)CCN2C3C(CC)(CCC2)C1 SMILES RDKit 2015.09.2 bmse001153 BMET001153 WYJAPUKIYAZSEM-MOPGFXCFSA-N INCHI_KEY OpenBabel 2.3.2 bmse001153 BMET001153 WYJAPUKIYAZSEM-MOPGFXCFSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001153 BMET001153 WYJAPUKIYAZSEM-MOPGFXCFSA-N INCHI_KEY RDKit 2015.09.2 bmse001153 BMET001153 InChI=1S/C19H22N2O/c1-2-19-9-5-10-20-11-8-14-13-6-3-4-7-15(13)21(16(22)12-19)17(14)18(19)20/h3-4,6-7,18H,2,5,8-12H2,1H3/t18-,19+/m1/s1 INCHI ALATIS 1.0 bmse001153 BMET001153 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 O22 O N 0 no 6.3474 1.5215 1 bmse001153 BMET001153 N20 N N 0 no 2.8393 -0.4854 2 bmse001153 BMET001153 N21 N N 0 yes 5.4814 0.0215 3 bmse001153 BMET001153 C19 C S 0 no 3.7493 1.0215 4 bmse001153 BMET001153 C18 C S 0 no 3.7493 0.0215 5 bmse001153 BMET001153 C9 C N 0 no 2.8911 1.5184 6 bmse001153 BMET001153 C17 C N 0 yes 4.6153 -0.4785 7 bmse001153 BMET001153 C12 C N 0 no 4.6153 1.5215 8 bmse001153 BMET001153 C2 C N 0 no 3.7493 2.0215 9 bmse001153 BMET001153 C5 C N 0 no 2.0256 1.0342 10 bmse001153 BMET001153 C10 C N 0 no 2.0 0.0428 11 bmse001153 BMET001153 C11 C N 0 no 2.8313 -1.527 12 bmse001153 BMET001153 C14 C N 0 yes 4.6314 -1.52 13 bmse001153 BMET001153 C8 C N 0 no 3.7334 -2.0478 14 bmse001153 BMET001153 C16 C N 0 no 5.4814 1.0215 15 bmse001153 BMET001153 C13 C N 0 yes 5.6194 -1.6272 16 bmse001153 BMET001153 C15 C N 0 yes 6.0993 -0.7569 17 bmse001153 BMET001153 C1 C N 0 no 2.8833 2.5215 18 bmse001153 BMET001153 C6 C N 0 yes 6.1408 -2.5215 19 bmse001153 BMET001153 C7 C N 0 yes 7.1338 -0.7206 20 bmse001153 BMET001153 C3 C N 0 yes 7.176 -2.5091 21 bmse001153 BMET001153 C4 C N 0 yes 7.6758 -1.6025 22 bmse001153 BMET001153 H44 H N 0 no 3.7493 -0.8285 23 bmse001153 BMET001153 H36 H N 0 no 3.2922 1.9912 24 bmse001153 BMET001153 H37 H N 0 no 2.4971 1.9971 25 bmse001153 BMET001153 H42 H N 0 no 5.0139 1.9964 26 bmse001153 BMET001153 H43 H N 0 no 4.2168 1.9964 27 bmse001153 BMET001153 H26 H N 0 no 4.3599 1.9138 28 bmse001153 BMET001153 H27 H N 0 no 3.9614 2.6041 29 bmse001153 BMET001153 H30 H N 0 no 1.8239 1.6205 30 bmse001153 BMET001153 H31 H N 0 no 1.4128 0.9399 31 bmse001153 BMET001153 H38 H N 0 no 1.3929 0.1687 32 bmse001153 BMET001153 H39 H N 0 no 1.7682 -0.5322 33 bmse001153 BMET001153 H40 H N 0 no 2.2213 -1.4162 34 bmse001153 BMET001153 H41 H N 0 no 2.6177 -2.109 35 bmse001153 BMET001153 H34 H N 0 no 3.3361 -2.5238 36 bmse001153 BMET001153 H35 H N 0 no 4.1343 -2.5207 37 bmse001153 BMET001153 H24 H N 0 no 3.1933 3.0584 38 bmse001153 BMET001153 H23 H N 0 no 2.3464 2.8315 39 bmse001153 BMET001153 H25 H N 0 no 2.5733 1.9845 40 bmse001153 BMET001153 H32 H N 0 no 5.8352 -3.0609 41 bmse001153 BMET001153 H33 H N 0 no 7.4269 -0.1742 42 bmse001153 BMET001153 H28 H N 0 no 7.4944 -3.041 43 bmse001153 BMET001153 H29 H N 0 no 8.2956 -1.5879 44 bmse001153 BMET001153 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 carbonyl DOUB O22 C16 no N 1 bmse001153 BMET001153 2 covalent SING N20 C18 no N 2 bmse001153 BMET001153 3 covalent SING N20 C10 no N 3 bmse001153 BMET001153 4 covalent SING N20 C11 no N 4 bmse001153 BMET001153 5 covalent AROM N21 C17 yes N 5 bmse001153 BMET001153 6 amide SING N21 C16 no N 6 bmse001153 BMET001153 7 covalent AROM N21 C15 yes N 7 bmse001153 BMET001153 8 covalent SING C19 C18 no N 8 bmse001153 BMET001153 9 covalent SING C19 C9 no N 9 bmse001153 BMET001153 10 covalent SING C19 C12 no N 10 bmse001153 BMET001153 11 covalent SING C19 C2 no N 11 bmse001153 BMET001153 12 covalent SING C18 C17 no N 12 bmse001153 BMET001153 13 covalent SING C18 H44 no N 13 bmse001153 BMET001153 14 covalent SING C9 C5 no N 14 bmse001153 BMET001153 15 covalent SING C9 H36 no N 15 bmse001153 BMET001153 16 covalent SING C9 H37 no N 16 bmse001153 BMET001153 17 covalent AROM C17 C14 yes N 17 bmse001153 BMET001153 18 covalent SING C12 C16 no N 18 bmse001153 BMET001153 19 covalent SING C12 H42 no N 19 bmse001153 BMET001153 20 covalent SING C12 H43 no N 20 bmse001153 BMET001153 21 covalent SING C2 C1 no N 21 bmse001153 BMET001153 22 covalent SING C2 H26 no N 22 bmse001153 BMET001153 23 covalent SING C2 H27 no N 23 bmse001153 BMET001153 24 covalent SING C5 C10 no N 24 bmse001153 BMET001153 25 covalent SING C5 H30 no N 25 bmse001153 BMET001153 26 covalent SING C5 H31 no N 26 bmse001153 BMET001153 27 covalent SING C10 H38 no N 27 bmse001153 BMET001153 28 covalent SING C10 H39 no N 28 bmse001153 BMET001153 29 covalent SING C11 C8 no N 29 bmse001153 BMET001153 30 covalent SING C11 H40 no N 30 bmse001153 BMET001153 31 covalent SING C11 H41 no N 31 bmse001153 BMET001153 32 covalent SING C14 C8 no N 32 bmse001153 BMET001153 33 covalent AROM C14 C13 yes N 33 bmse001153 BMET001153 34 covalent SING C8 H34 no N 34 bmse001153 BMET001153 35 covalent SING C8 H35 no N 35 bmse001153 BMET001153 36 covalent AROM C13 C15 yes N 36 bmse001153 BMET001153 37 covalent AROM C13 C6 yes N 37 bmse001153 BMET001153 38 covalent AROM C15 C7 yes N 38 bmse001153 BMET001153 39 covalent SING C1 H24 no N 39 bmse001153 BMET001153 40 covalent SING C1 H23 no N 40 bmse001153 BMET001153 41 covalent SING C1 H25 no N 41 bmse001153 BMET001153 42 covalent AROM C6 C3 yes N 42 bmse001153 BMET001153 43 covalent SING C6 H32 no N 43 bmse001153 BMET001153 44 covalent AROM C7 C4 yes N 44 bmse001153 BMET001153 45 covalent SING C7 H33 no N 45 bmse001153 BMET001153 46 covalent AROM C3 C4 yes N 46 bmse001153 BMET001153 47 covalent SING C3 H28 no N 47 bmse001153 BMET001153 48 covalent SING C4 H29 no N 48 bmse001153 BMET001153 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_05825 . bmse001153 BMET001153 yes PubChem 71203 cid bmse001153 BMET001153 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 bmse001153 BMET001153 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001153 _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 (~)-Eburnamonine 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich (~)-Eburnamonine '194727 Aldrich' bmse001153 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001153 1 3 TMS . . . . . reference 0.05 % . . . bmse001153 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 bmse001153 _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 bmse001153 1 temperature 298 0.1 K bmse001153 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001153 _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 bmse001153 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001153 1 'data analysis' bmse001153 1 'peak picking' bmse001153 1 processing bmse001153 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001153 _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/ bmse001153 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001153 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001153 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 bmse001153 _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 bmse001153 _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 bmse001153 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001153 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001153 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001153 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001153 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001153 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001153 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001153 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001153 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001153 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' bmse001153 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001153 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001153 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001153 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001153 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001153 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001153 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001153 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001153 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001153 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001153 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001153 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001153 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001153 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001153 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001153 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001153 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001153 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001153 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001153 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001153 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001153 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001153 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001153 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 bmse001153 _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 bmse001153 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001153 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 bmse001153 _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 bmse001153 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001153 1 3 '1D 13C' 1 $sample_1 bmse001153 1 4 '1D DEPT90' 1 $sample_1 bmse001153 1 5 '1D DEPT135' 1 $sample_1 bmse001153 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001153 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001153 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001153 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001153 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 bmse001153 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 4 1 1 1 BMET001153 C19 C 13 38.4106 1 bmse001153 1 2 5 1 1 1 BMET001153 C18 C 13 57.4939 1 bmse001153 1 3 6 1 1 1 BMET001153 C9 C 13 26.9596 1 bmse001153 1 4 7 1 1 1 BMET001153 C17 C 13 132.0272 1 bmse001153 1 5 8 1 1 1 BMET001153 C12 C 13 44.2858 1 bmse001153 1 6 9 1 1 1 BMET001153 C2 C 13 28.3026 1 bmse001153 1 7 10 1 1 1 BMET001153 C5 C 13 20.543 1 bmse001153 1 8 11 1 1 1 BMET001153 C10 C 13 44.4153 1 bmse001153 1 9 12 1 1 1 BMET001153 C11 C 13 50.5877 1 bmse001153 1 10 13 1 1 1 BMET001153 C14 C 13 112.5768 1 bmse001153 1 11 14 1 1 1 BMET001153 C8 C 13 16.514 1 bmse001153 1 12 15 1 1 1 BMET001153 C16 C 13 167.6795 1 bmse001153 1 13 16 1 1 1 BMET001153 C13 C 13 130.1007 1 bmse001153 1 14 17 1 1 1 BMET001153 C15 C 13 134.1614 1 bmse001153 1 15 18 1 1 1 BMET001153 C1 C 13 7.7098 1 bmse001153 1 16 19 1 1 1 BMET001153 C6 C 13 123.7439 1 bmse001153 1 17 20 1 1 1 BMET001153 C7 C 13 116.2334 1 bmse001153 1 18 21 1 1 1 BMET001153 C3 C 13 117.9819 1 bmse001153 1 19 22 1 1 1 BMET001153 C4 C 13 124.3002 1 bmse001153 1 20 23 1 1 1 BMET001153 H44 H 1 3.9519 1 bmse001153 1 21 24 1 1 1 BMET001153 H36 H 1 1.0245 2 bmse001153 1 22 25 1 1 1 BMET001153 H37 H 1 1.4856 2 bmse001153 1 23 26 1 1 1 BMET001153 H42 H 1 2.5833 2 bmse001153 1 24 27 1 1 1 BMET001153 H43 H 1 2.6574 2 bmse001153 1 25 28 1 1 1 BMET001153 H26 H 1 1.6495 2 bmse001153 1 26 29 1 1 1 BMET001153 H27 H 1 2.044 2 bmse001153 1 27 30 1 1 1 BMET001153 H30 H 1 1.378 2 bmse001153 1 28 31 1 1 1 BMET001153 H31 H 1 1.752 2 bmse001153 1 29 32 1 1 1 BMET001153 H38 H 1 2.4008 1 bmse001153 1 30 33 1 1 1 BMET001153 H39 H 1 2.4008 1 bmse001153 1 31 34 1 1 1 BMET001153 H40 H 1 3.222 2 bmse001153 1 32 35 1 1 1 BMET001153 H41 H 1 3.3189 2 bmse001153 1 33 36 1 1 1 BMET001153 H34 H 1 2.464 2 bmse001153 1 34 37 1 1 1 BMET001153 H35 H 1 2.8994 2 bmse001153 1 35 38 1 1 1 BMET001153 H24 H 1 0.9323 1 bmse001153 1 36 39 1 1 1 BMET001153 H23 H 1 0.9323 1 bmse001153 1 37 40 1 1 1 BMET001153 H25 H 1 0.9323 1 bmse001153 1 38 41 1 1 1 BMET001153 H32 H 1 7.267 1 bmse001153 1 39 42 1 1 1 BMET001153 H33 H 1 8.363 1 bmse001153 1 40 43 1 1 1 BMET001153 H28 H 1 7.423 1 bmse001153 1 41 44 1 1 1 BMET001153 H29 H 1 7.3092 1 bmse001153 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 bmse001153 _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 bmse001153 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 bmse001153 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001153 1 2 bmse001153 1 3 bmse001153 1 4 bmse001153 1 5 bmse001153 1 6 bmse001153 1 7 bmse001153 1 8 bmse001153 1 9 bmse001153 1 10 bmse001153 1 11 bmse001153 1 12 bmse001153 1 13 bmse001153 1 14 bmse001153 1 15 bmse001153 1 16 bmse001153 1 17 bmse001153 1 18 bmse001153 1 19 bmse001153 1 20 bmse001153 1 21 bmse001153 1 22 bmse001153 1 23 bmse001153 1 24 bmse001153 1 25 bmse001153 1 26 bmse001153 1 27 bmse001153 1 28 bmse001153 1 29 bmse001153 1 30 bmse001153 1 31 bmse001153 1 32 bmse001153 1 33 bmse001153 1 34 bmse001153 1 35 bmse001153 1 36 bmse001153 1 37 bmse001153 1 38 bmse001153 1 39 bmse001153 1 40 bmse001153 1 41 bmse001153 1 42 bmse001153 1 43 bmse001153 1 44 bmse001153 1 45 bmse001153 1 46 bmse001153 1 47 bmse001153 1 48 bmse001153 1 49 bmse001153 1 50 bmse001153 1 51 bmse001153 1 52 bmse001153 1 53 bmse001153 1 54 bmse001153 1 55 bmse001153 1 56 bmse001153 1 57 bmse001153 1 58 bmse001153 1 59 bmse001153 1 60 bmse001153 1 61 bmse001153 1 62 bmse001153 1 63 bmse001153 1 64 bmse001153 1 65 bmse001153 1 66 bmse001153 1 67 bmse001153 1 68 bmse001153 1 69 bmse001153 1 70 bmse001153 1 71 bmse001153 1 72 bmse001153 1 73 bmse001153 1 74 bmse001153 1 75 bmse001153 1 76 bmse001153 1 77 bmse001153 1 78 bmse001153 1 79 bmse001153 1 80 bmse001153 1 81 bmse001153 1 82 bmse001153 1 83 bmse001153 1 84 bmse001153 1 85 bmse001153 1 86 bmse001153 1 87 bmse001153 1 88 bmse001153 1 89 bmse001153 1 90 bmse001153 1 91 bmse001153 1 92 bmse001153 1 93 bmse001153 1 94 bmse001153 1 95 bmse001153 1 96 bmse001153 1 97 bmse001153 1 98 bmse001153 1 99 bmse001153 1 100 bmse001153 1 101 bmse001153 1 102 bmse001153 1 103 bmse001153 1 104 bmse001153 1 105 bmse001153 1 106 bmse001153 1 107 bmse001153 1 108 bmse001153 1 109 bmse001153 1 110 bmse001153 1 111 bmse001153 1 112 bmse001153 1 113 bmse001153 1 114 bmse001153 1 115 bmse001153 1 116 bmse001153 1 117 bmse001153 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 1164.50 'relative height' bmse001153 1 2 1303.12 'relative height' bmse001153 1 3 891.55 'relative height' bmse001153 1 4 1331.75 'relative height' bmse001153 1 5 1116.46 'relative height' bmse001153 1 6 1455.74 'relative height' bmse001153 1 7 1285.92 'relative height' bmse001153 1 8 19.91 'relative height' bmse001153 1 9 478.81 'relative height' bmse001153 1 10 569.79 'relative height' bmse001153 1 11 1398.82 'relative height' bmse001153 1 12 1231.21 'relative height' bmse001153 1 13 1388.39 'relative height' bmse001153 1 14 1754.47 'relative height' bmse001153 1 15 1636.15 'relative height' bmse001153 1 16 1620.69 'relative height' bmse001153 1 17 1579.30 'relative height' bmse001153 1 18 626.13 'relative height' bmse001153 1 19 550.66 'relative height' bmse001153 1 20 1330.73 'relative height' bmse001153 1 21 1567.75 'relative height' bmse001153 1 22 105.42 'relative height' bmse001153 1 23 729.73 'relative height' bmse001153 1 24 829.03 'relative height' bmse001153 1 25 1381.24 'relative height' bmse001153 1 26 1400.31 'relative height' bmse001153 1 27 676.22 'relative height' bmse001153 1 28 765.70 'relative height' bmse001153 1 29 819.45 'relative height' bmse001153 1 30 464.10 'relative height' bmse001153 1 31 821.25 'relative height' bmse001153 1 32 467.01 'relative height' bmse001153 1 33 485.06 'relative height' bmse001153 1 34 464.90 'relative height' bmse001153 1 35 343.15 'relative height' bmse001153 1 36 360.99 'relative height' bmse001153 1 37 368.11 'relative height' bmse001153 1 38 391.06 'relative height' bmse001153 1 39 365.79 'relative height' bmse001153 1 40 366.97 'relative height' bmse001153 1 41 508.05 'relative height' bmse001153 1 42 475.80 'relative height' bmse001153 1 43 536.70 'relative height' bmse001153 1 44 426.44 'relative height' bmse001153 1 45 428.27 'relative height' bmse001153 1 46 458.91 'relative height' bmse001153 1 47 413.68 'relative height' bmse001153 1 48 344.82 'relative height' bmse001153 1 49 317.49 'relative height' bmse001153 1 50 19.14 'relative height' bmse001153 1 51 22.78 'relative height' bmse001153 1 52 1675.04 'relative height' bmse001153 1 53 3872.36 'relative height' bmse001153 1 54 4360.03 'relative height' bmse001153 1 55 804.13 'relative height' bmse001153 1 56 1708.60 'relative height' bmse001153 1 57 662.68 'relative height' bmse001153 1 58 687.69 'relative height' bmse001153 1 59 666.66 'relative height' bmse001153 1 60 643.06 'relative height' bmse001153 1 61 591.93 'relative height' bmse001153 1 62 595.12 'relative height' bmse001153 1 63 560.07 'relative height' bmse001153 1 64 534.88 'relative height' bmse001153 1 65 566.91 'relative height' bmse001153 1 66 618.69 'relative height' bmse001153 1 67 836.42 'relative height' bmse001153 1 68 767.99 'relative height' bmse001153 1 69 522.19 'relative height' bmse001153 1 70 483.78 'relative height' bmse001153 1 71 41.20 'relative height' bmse001153 1 72 240.65 'relative height' bmse001153 1 73 812.45 'relative height' bmse001153 1 74 964.71 'relative height' bmse001153 1 75 1051.99 'relative height' bmse001153 1 76 954.32 'relative height' bmse001153 1 77 299.74 'relative height' bmse001153 1 78 503.51 'relative height' bmse001153 1 79 363.70 'relative height' bmse001153 1 80 208.20 'relative height' bmse001153 1 81 410.87 'relative height' bmse001153 1 82 646.55 'relative height' bmse001153 1 83 421.74 'relative height' bmse001153 1 84 418.18 'relative height' bmse001153 1 85 660.83 'relative height' bmse001153 1 86 402.36 'relative height' bmse001153 1 87 190.69 'relative height' bmse001153 1 88 258.05 'relative height' bmse001153 1 89 158.57 'relative height' bmse001153 1 90 232.75 'relative height' bmse001153 1 91 753.73 'relative height' bmse001153 1 92 947.71 'relative height' bmse001153 1 93 878.46 'relative height' bmse001153 1 94 687.30 'relative height' bmse001153 1 95 230.25 'relative height' bmse001153 1 96 736.33 'relative height' bmse001153 1 97 820.27 'relative height' bmse001153 1 98 530.70 'relative height' bmse001153 1 99 715.46 'relative height' bmse001153 1 100 524.93 'relative height' bmse001153 1 101 271.42 'relative height' bmse001153 1 102 473.42 'relative height' bmse001153 1 103 625.44 'relative height' bmse001153 1 104 440.79 'relative height' bmse001153 1 105 518.22 'relative height' bmse001153 1 106 555.56 'relative height' bmse001153 1 107 965.26 'relative height' bmse001153 1 108 921.52 'relative height' bmse001153 1 109 459.49 'relative height' bmse001153 1 110 410.40 'relative height' bmse001153 1 111 4124.09 'relative height' bmse001153 1 112 8577.75 'relative height' bmse001153 1 113 3871.39 'relative height' bmse001153 1 114 23.81 'relative height' bmse001153 1 115 45.67 'relative height' bmse001153 1 116 21.86 'relative height' bmse001153 1 117 19.41 'relative height' bmse001153 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 8.4195 bmse001153 1 2 1 8.4174 bmse001153 1 3 1 8.4054 bmse001153 1 4 1 8.4027 bmse001153 1 5 1 7.4785 bmse001153 1 6 1 7.4651 bmse001153 1 7 1 7.4624 bmse001153 1 8 1 7.4418 bmse001153 1 9 1 7.3761 bmse001153 1 10 1 7.3733 bmse001153 1 11 1 7.3614 bmse001153 1 12 1 7.3585 bmse001153 1 13 1 7.3463 bmse001153 1 14 1 7.3413 bmse001153 1 15 1 7.3380 bmse001153 1 16 1 7.3262 bmse001153 1 17 1 7.3236 bmse001153 1 18 1 7.3115 bmse001153 1 19 1 7.3090 bmse001153 1 20 1 7.3052 bmse001153 1 21 1 4.0020 bmse001153 1 22 1 3.5318 bmse001153 1 23 1 3.3910 bmse001153 1 24 1 3.3782 bmse001153 1 25 1 3.3633 bmse001153 1 26 1 3.3505 bmse001153 1 27 1 3.3059 bmse001153 1 28 1 3.2942 bmse001153 1 29 1 3.2831 bmse001153 1 30 1 3.2782 bmse001153 1 31 1 3.2714 bmse001153 1 32 1 3.2666 bmse001153 1 33 1 3.2553 bmse001153 1 34 1 3.2436 bmse001153 1 35 1 2.9795 bmse001153 1 36 1 2.9738 bmse001153 1 37 1 2.9664 bmse001153 1 38 1 2.9607 bmse001153 1 39 1 2.9567 bmse001153 1 40 1 2.9510 bmse001153 1 41 1 2.9458 bmse001153 1 42 1 2.9439 bmse001153 1 43 1 2.9402 bmse001153 1 44 1 2.9329 bmse001153 1 45 1 2.9271 bmse001153 1 46 1 2.9233 bmse001153 1 47 1 2.9175 bmse001153 1 48 1 2.9100 bmse001153 1 49 1 2.9044 bmse001153 1 50 1 2.8111 bmse001153 1 51 1 2.7735 bmse001153 1 52 1 2.7223 bmse001153 1 53 1 2.6889 bmse001153 1 54 1 2.6421 bmse001153 1 55 1 2.6203 bmse001153 1 56 1 2.6087 bmse001153 1 57 1 2.5399 bmse001153 1 58 1 2.5349 bmse001153 1 59 1 2.5286 bmse001153 1 60 1 2.5238 bmse001153 1 61 1 2.5064 bmse001153 1 62 1 2.5013 bmse001153 1 63 1 2.4951 bmse001153 1 64 1 2.4903 bmse001153 1 65 1 2.4771 bmse001153 1 66 1 2.4707 bmse001153 1 67 1 2.4519 bmse001153 1 68 1 2.4462 bmse001153 1 69 1 2.4293 bmse001153 1 70 1 2.4229 bmse001153 1 71 1 2.2159 bmse001153 1 72 1 2.1249 bmse001153 1 73 1 2.1096 bmse001153 1 74 1 2.0944 bmse001153 1 75 1 2.0809 bmse001153 1 76 1 2.0656 bmse001153 1 77 1 2.0504 bmse001153 1 78 1 1.8410 bmse001153 1 79 1 1.8341 bmse001153 1 80 1 1.8256 bmse001153 1 81 1 1.8143 bmse001153 1 82 1 1.8067 bmse001153 1 83 1 1.7987 bmse001153 1 84 1 1.7882 bmse001153 1 85 1 1.7803 bmse001153 1 86 1 1.7727 bmse001153 1 87 1 1.7616 bmse001153 1 88 1 1.7538 bmse001153 1 89 1 1.7460 bmse001153 1 90 1 1.7280 bmse001153 1 91 1 1.7130 bmse001153 1 92 1 1.6982 bmse001153 1 93 1 1.6841 bmse001153 1 94 1 1.6694 bmse001153 1 95 1 1.6545 bmse001153 1 96 1 1.5446 bmse001153 1 97 1 1.5173 bmse001153 1 98 1 1.4482 bmse001153 1 99 1 1.4423 bmse001153 1 100 1 1.4362 bmse001153 1 101 1 1.4288 bmse001153 1 102 1 1.4213 bmse001153 1 103 1 1.4153 bmse001153 1 104 1 1.4093 bmse001153 1 105 1 1.1021 bmse001153 1 106 1 1.0945 bmse001153 1 107 1 1.0749 bmse001153 1 108 1 1.0672 bmse001153 1 109 1 1.0477 bmse001153 1 110 1 1.0400 bmse001153 1 111 1 0.9870 bmse001153 1 112 1 0.9719 bmse001153 1 113 1 0.9567 bmse001153 1 114 1 0.8598 bmse001153 1 115 1 0.8447 bmse001153 1 116 1 0.8295 bmse001153 1 117 1 12.7624 bmse001153 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 bmse001153 _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 bmse001153 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 bmse001153 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001153 3 2 bmse001153 3 3 bmse001153 3 4 bmse001153 3 5 bmse001153 3 6 bmse001153 3 7 bmse001153 3 8 bmse001153 3 9 bmse001153 3 10 bmse001153 3 11 bmse001153 3 12 bmse001153 3 13 bmse001153 3 14 bmse001153 3 15 bmse001153 3 16 bmse001153 3 17 bmse001153 3 18 bmse001153 3 19 bmse001153 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 1.87 'relative height' bmse001153 3 2 1.88 'relative height' bmse001153 3 3 1.48 'relative height' bmse001153 3 4 1.98 'relative height' bmse001153 3 5 4.51 'relative height' bmse001153 3 6 4.01 'relative height' bmse001153 3 7 3.87 'relative height' bmse001153 3 8 3.44 'relative height' bmse001153 3 9 2.17 'relative height' bmse001153 3 10 5.70 'relative height' bmse001153 3 11 3.49 'relative height' bmse001153 3 12 4.61 'relative height' bmse001153 3 13 4.98 'relative height' bmse001153 3 14 5.17 'relative height' bmse001153 3 15 4.74 'relative height' bmse001153 3 16 3.98 'relative height' bmse001153 3 17 3.40 'relative height' bmse001153 3 18 4.87 'relative height' bmse001153 3 19 4.34 'relative height' bmse001153 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 1 167.6795 bmse001153 3 2 1 134.1614 bmse001153 3 3 1 132.0272 bmse001153 3 4 1 130.1007 bmse001153 3 5 1 124.2904 bmse001153 3 6 1 123.8140 bmse001153 3 7 1 118.0765 bmse001153 3 8 1 116.2304 bmse001153 3 9 1 112.5768 bmse001153 3 10 1 57.6547 bmse001153 3 11 1 50.6208 bmse001153 3 12 1 44.3504 bmse001153 3 13 1 44.2929 bmse001153 3 14 1 38.4106 bmse001153 3 15 1 28.3300 bmse001153 3 16 1 26.9265 bmse001153 3 17 1 20.6375 bmse001153 3 18 1 16.5289 bmse001153 3 19 1 7.6629 bmse001153 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 15 167.6795 1 12 1 1 1 BMET001153 C16 bmse001153 3 10 1 5 57.6547 1 2 1 1 1 BMET001153 C18 bmse001153 3 11 1 12 50.6208 1 9 1 1 1 BMET001153 C11 bmse001153 3 12 1 11 44.3504 1 8 1 1 1 BMET001153 C10 bmse001153 3 13 1 8 44.2929 1 5 1 1 1 BMET001153 C12 bmse001153 3 14 1 4 38.4106 1 1 1 1 1 BMET001153 C19 bmse001153 3 15 1 9 28.3300 1 6 1 1 1 BMET001153 C2 bmse001153 3 16 1 6 26.9265 1 3 1 1 1 BMET001153 C9 bmse001153 3 17 1 10 20.6375 1 7 1 1 1 BMET001153 C5 bmse001153 3 18 1 14 16.5289 1 11 1 1 1 BMET001153 C8 bmse001153 3 19 1 18 7.6629 1 15 1 1 1 BMET001153 C1 bmse001153 3 2 1 17 134.1614 1 14 1 1 1 BMET001153 C15 bmse001153 3 3 1 7 132.0272 1 4 1 1 1 BMET001153 C17 bmse001153 3 4 1 16 130.1007 1 13 1 1 1 BMET001153 C13 bmse001153 3 5 1 22 124.2904 1 19 1 1 1 BMET001153 C4 bmse001153 3 6 1 19 123.8140 1 16 1 1 1 BMET001153 C6 bmse001153 3 7 1 21 118.0765 1 18 1 1 1 BMET001153 C3 bmse001153 3 8 1 20 116.2304 1 17 1 1 1 BMET001153 C7 bmse001153 3 9 1 13 112.5768 1 10 1 1 1 BMET001153 C14 bmse001153 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 bmse001153 _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 bmse001153 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 bmse001153 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001153 4 2 bmse001153 4 3 bmse001153 4 4 bmse001153 4 5 bmse001153 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 11.96 'relative height' bmse001153 4 2 10.41 'relative height' bmse001153 4 3 10.05 'relative height' bmse001153 4 4 8.64 'relative height' bmse001153 4 5 15.00 'relative height' bmse001153 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 1 124.2935 bmse001153 4 2 1 123.8169 bmse001153 4 3 1 118.0794 bmse001153 4 4 1 116.2332 bmse001153 4 5 1 57.6577 bmse001153 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 bmse001153 _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' 236.77 ppm bmse001153 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 bmse001153 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001153 5 2 bmse001153 5 3 bmse001153 5 4 bmse001153 5 5 bmse001153 5 6 bmse001153 5 7 bmse001153 5 8 bmse001153 5 9 bmse001153 5 10 bmse001153 5 11 bmse001153 5 12 bmse001153 5 13 bmse001153 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 9.97 'relative height' bmse001153 5 2 9.09 'relative height' bmse001153 5 3 8.91 'relative height' bmse001153 5 4 7.22 'relative height' bmse001153 5 5 12.40 'relative height' bmse001153 5 6 -13.05 'relative height' bmse001153 5 7 -13.69 'relative height' bmse001153 5 8 -15.00 'relative height' bmse001153 5 9 -13.21 'relative height' bmse001153 5 10 -11.45 'relative height' bmse001153 5 11 -10.82 'relative height' bmse001153 5 12 -14.15 'relative height' bmse001153 5 13 12.56 'relative height' bmse001153 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 1 124.2952 bmse001153 5 2 1 123.8186 bmse001153 5 3 1 118.0811 bmse001153 5 4 1 116.2348 bmse001153 5 5 1 57.6596 bmse001153 5 6 1 50.6250 bmse001153 5 7 1 44.3551 bmse001153 5 8 1 44.2980 bmse001153 5 9 1 28.3350 bmse001153 5 10 1 26.9313 bmse001153 5 11 1 20.6422 bmse001153 5 12 1 16.5339 bmse001153 5 13 1 7.6674 bmse001153 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 bmse001153 _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 bmse001153 6 2 H 1 'Full H' 12.99 ppm bmse001153 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 bmse001153 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001153 6 2 bmse001153 6 3 bmse001153 6 4 bmse001153 6 5 bmse001153 6 6 bmse001153 6 7 bmse001153 6 8 bmse001153 6 9 bmse001153 6 10 bmse001153 6 11 bmse001153 6 12 bmse001153 6 13 bmse001153 6 14 bmse001153 6 15 bmse001153 6 16 bmse001153 6 17 bmse001153 6 18 bmse001153 6 19 bmse001153 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 125525.83 'absolute height' bmse001153 6 2 62721.00 'absolute height' bmse001153 6 3 133031.18 'absolute height' bmse001153 6 4 144777.74 'absolute height' bmse001153 6 5 219758.08 'absolute height' bmse001153 6 6 97520.97 'absolute height' bmse001153 6 7 143031.91 'absolute height' bmse001153 6 8 99733.32 'absolute height' bmse001153 6 9 280320.49 'absolute height' bmse001153 6 10 102949.13 'absolute height' bmse001153 6 11 73228.64 'absolute height' bmse001153 6 12 74545.20 'absolute height' bmse001153 6 13 77757.66 'absolute height' bmse001153 6 14 95508.79 'absolute height' bmse001153 6 15 87679.49 'absolute height' bmse001153 6 16 58082.22 'absolute height' bmse001153 6 17 73212.42 'absolute height' bmse001153 6 18 88119.55 'absolute height' bmse001153 6 19 171187.47 'absolute height' bmse001153 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 1 124.3002 bmse001153 6 1 2 7.3092 bmse001153 6 2 1 123.7439 bmse001153 6 2 2 7.2670 bmse001153 6 3 1 117.9819 bmse001153 6 3 2 7.4230 bmse001153 6 4 1 116.2334 bmse001153 6 4 2 8.3630 bmse001153 6 5 1 57.4939 bmse001153 6 5 2 3.9519 bmse001153 6 6 1 50.5014 bmse001153 6 6 2 3.2220 bmse001153 6 7 1 50.5877 bmse001153 6 7 2 3.3189 bmse001153 6 8 1 44.4153 bmse001153 6 8 2 2.4008 bmse001153 6 9 1 44.2427 bmse001153 6 9 2 2.5833 bmse001153 6 10 1 44.2858 bmse001153 6 10 2 2.6574 bmse001153 6 11 1 28.3026 bmse001153 6 11 2 1.6495 bmse001153 6 12 1 28.3026 bmse001153 6 12 2 2.0440 bmse001153 6 13 1 26.9098 bmse001153 6 13 2 1.0245 bmse001153 6 14 1 26.9596 bmse001153 6 14 2 1.4856 bmse001153 6 15 1 20.5430 bmse001153 6 15 2 1.3780 bmse001153 6 16 1 20.5430 bmse001153 6 16 2 1.7520 bmse001153 6 17 1 16.5140 bmse001153 6 17 2 2.4640 bmse001153 6 18 1 16.5140 bmse001153 6 18 2 2.8994 bmse001153 6 19 1 7.7098 bmse001153 6 19 2 0.9323 bmse001153 6 stop_ save_