data_bmse001101 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001101 _Entry.Title ; Isovelleral ; _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/BMSE001101 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. . . bmse001101 2 Lawrence Clos L. J. II bmse001101 3 Christopher Stancic C. . . bmse001101 4 Mark Anderson M. E. . bmse001101 5 John Markley J. L. . bmse001101 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 bmse001101 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001101 spectral_peak_list 5 bmse001101 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 15 bmse001101 '1H chemical shifts' 20 bmse001101 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 . bmse001101 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001101 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001101 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001101 _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. bmse001101 1 2 Tanya Barrett T. . bmse001101 1 3 Dennis Benson D. A. bmse001101 1 4 Stephen Bryant S. H. bmse001101 1 5 Kathi Canese K. . bmse001101 1 6 Vyacheslav Chetvenin V. . bmse001101 1 7 Deanna Church D. M. bmse001101 1 8 Michael DiCuccio M. . bmse001101 1 9 Ron Edgar R. . bmse001101 1 10 Scott Federhen S. . bmse001101 1 11 Lewis Geer L. Y. bmse001101 1 13 Yuri Kapustin Y. . bmse001101 1 14 Oleg Khovayko O. . bmse001101 1 15 David Landsman D. . bmse001101 1 16 David Lipman D. J. bmse001101 1 17 Thomas Madden T. L. bmse001101 1 18 Donna Maglott D. R. bmse001101 1 19 James Ostell J. . bmse001101 1 20 Vadim Miller V. . bmse001101 1 21 Kim Pruitt K. D. bmse001101 1 22 Gregory Schuler G. D. bmse001101 1 23 Edwin Sequeira E. . bmse001101 1 24 Steven Sherry S. T. bmse001101 1 25 Karl Sirotkin K. . bmse001101 1 26 Alexandre Souvorov A. . bmse001101 1 27 Grigory Starchenko G. . bmse001101 1 28 Roman Tatusov R. L. bmse001101 1 29 Tatiana Tatusova T. A. bmse001101 1 30 Lukas Wagner L. . bmse001101 1 31 Eugene Yaschenko E. . bmse001101 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001101 _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 bmse001101 2 2 M Jofre M. F. . bmse001101 2 3 James Ellinger J. J. . bmse001101 2 4 William Westler W. M. . bmse001101 2 5 John Markley J. L. . bmse001101 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001101 _Assembly.ID 1 _Assembly.Name Isovelleral _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 Isovelleral 1 $entity_1 yes native no no bmse001101 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 BMET001101 O17 O bmse001101 1 2 1 1 1 1 BMET001101 O16 O bmse001101 1 3 1 1 1 1 BMET001101 C14 C bmse001101 1 4 1 1 1 1 BMET001101 C15 C bmse001101 1 5 1 1 1 1 BMET001101 C12 C bmse001101 1 6 1 1 1 1 BMET001101 C8 C bmse001101 1 7 1 1 1 1 BMET001101 C10 C bmse001101 1 8 1 1 1 1 BMET001101 C6 C bmse001101 1 9 1 1 1 1 BMET001101 C13 C bmse001101 1 10 1 1 1 1 BMET001101 C5 C bmse001101 1 11 1 1 1 1 BMET001101 C11 C bmse001101 1 12 1 1 1 1 BMET001101 C3 C bmse001101 1 13 1 1 1 1 BMET001101 C4 C bmse001101 1 14 1 1 1 1 BMET001101 C9 C bmse001101 1 15 1 1 1 1 BMET001101 C1 C bmse001101 1 16 1 1 1 1 BMET001101 C2 C bmse001101 1 17 1 1 1 1 BMET001101 C7 C bmse001101 1 18 1 1 1 1 BMET001101 H37 H bmse001101 1 19 1 1 1 1 BMET001101 H33 H bmse001101 1 20 1 1 1 1 BMET001101 H34 H bmse001101 1 21 1 1 1 1 BMET001101 H36 H bmse001101 1 22 1 1 1 1 BMET001101 H30 H bmse001101 1 23 1 1 1 1 BMET001101 H31 H bmse001101 1 24 1 1 1 1 BMET001101 H28 H bmse001101 1 25 1 1 1 1 BMET001101 H29 H bmse001101 1 26 1 1 1 1 BMET001101 H25 H bmse001101 1 27 1 1 1 1 BMET001101 H24 H bmse001101 1 28 1 1 1 1 BMET001101 H26 H bmse001101 1 29 1 1 1 1 BMET001101 H27 H bmse001101 1 30 1 1 1 1 BMET001101 H35 H bmse001101 1 31 1 1 1 1 BMET001101 H18 H bmse001101 1 32 1 1 1 1 BMET001101 H20 H bmse001101 1 33 1 1 1 1 BMET001101 H19 H bmse001101 1 34 1 1 1 1 BMET001101 H21 H bmse001101 1 35 1 1 1 1 BMET001101 H23 H bmse001101 1 36 1 1 1 1 BMET001101 H22 H bmse001101 1 37 1 1 1 1 BMET001101 H32 H bmse001101 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001101 _Entity.ID 1 _Entity.Name Isovelleral _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 BMET001101 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 232.3181 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 BMET001101 $chem_comp_1 bmse001101 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 bmse001101 _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 bmse001101 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 bmse001101 _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' bmse001101 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 bmse001101 _Chem_comp.ID BMET001101 _Chem_comp.Provenance BMRB _Chem_comp.Name Isovelleral _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001101 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 37 _Chem_comp.Number_atoms_nh 17 _Chem_comp.InChI_code InChI=1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C15H20O2 _Chem_comp.Formula_weight 232.3181 _Chem_comp.Formula_mono_iso_wt_nat 232.14632988 _Chem_comp.Formula_mono_iso_wt_13C 247.19665245 _Chem_comp.Formula_mono_iso_wt_15N 232.14632988 _Chem_comp.Formula_mono_iso_wt_13C_15N 247.19665245 _Chem_comp.Image_file_name bmse001101.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001101.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 Isovelleral name bmse001101 BMET001101 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 CC1(C)CC2C=C(C=O)C3(C=O)CC3(C)C2C1 SMILES_CANONICAL RDKit 2015.09.2 bmse001101 BMET001101 CC1(C)C[C@H]2[C@H](C=C(C=O)[C@]3(C=O)C[C@]23C)C1 SMILES_ISOMERIC RDKit 2015.09.2 bmse001101 BMET001101 CC1(CC2C=C(C3(CC3(C2C1)C)C=O)C=O)C SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001101 BMET001101 C[C@]12C[C@]1(C(=C[C@H]3[C@@H]2CC(C3)(C)C)C=O)C=O SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001101 BMET001101 InChI=1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1 INCHI OpenBabel 2.3.2 bmse001101 BMET001101 InChI=1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1 INCHI PUBCHEM_IUPAC na bmse001101 BMET001101 InChI=1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1 INCHI RDKit 2015.09.2 bmse001101 BMET001101 O=CC12C(C)(C3C(CC(C)(C)C3)C=C1C=O)C2 SMILES RDKit 2015.09.2 bmse001101 BMET001101 O=CC1=C[C@@H]2CC(C[C@@H]2[C@@]2([C@@]1(C=O)C2)C)(C)C SMILES OpenBabel 2.3.2 bmse001101 BMET001101 O=CC1=C[C@@H]2CC(C[C@@H]2[C@@]2([C@@]1(C=O)C2)C)(C)C SMILES_CANONICAL OpenBabel 2.3.2 bmse001101 BMET001101 PJAAESPGJOSQGZ-DZGBDDFRSA-N INCHI_KEY OpenBabel 2.3.2 bmse001101 BMET001101 PJAAESPGJOSQGZ-DZGBDDFRSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001101 BMET001101 PJAAESPGJOSQGZ-DZGBDDFRSA-N INCHI_KEY RDKit 2015.09.2 bmse001101 BMET001101 InChI=1S/C15H20O2/c1-13(2)5-10-4-11(7-16)15(9-17)8-14(15,3)12(10)6-13/h4,7,9-10,12H,5-6,8H2,1-3H3/t10-,12+,14-,15-/m1/s1 INCHI ALATIS 1.0 bmse001101 BMET001101 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 (1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cycloprop[e]indene-1a,2-dicarbaldehyde PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001101 BMET001101 (1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde PUBCHEM_IUPAC_NAME na na bmse001101 BMET001101 (1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001101 BMET001101 (1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarbaldehyde PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001101 BMET001101 (1aS,3aS,6aS,6bR)-5,5,6b-trimethyl-3a,4,6,6a-tetrahydro-1H-cyclopropa[e]indene-1a,2-dicarboxaldehyde PUBCHEM_IUPAC_CAS_NAME na na bmse001101 BMET001101 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 O17 O N 0 no 7.5709 -1.5673 1 bmse001101 BMET001101 O16 O N 0 no 7.5709 1.1648 2 bmse001101 BMET001101 C14 C R 0 no 5.2049 -1.2013 3 bmse001101 BMET001101 C15 C S 0 no 6.0709 -0.7013 4 bmse001101 BMET001101 C12 C S 0 no 4.3388 -0.7013 5 bmse001101 BMET001101 C8 C N 0 no 6.0712 -1.7017 6 bmse001101 BMET001101 C10 C R 0 no 4.3388 0.2987 7 bmse001101 BMET001101 C6 C N 0 no 3.3926 -1.006 8 bmse001101 BMET001101 C13 C N 0 no 2.809 -0.2013 9 bmse001101 BMET001101 C5 C N 0 no 3.3926 0.6035 10 bmse001101 BMET001101 C11 C N 0 no 6.0709 0.2987 11 bmse001101 BMET001101 C3 C N 0 no 4.3388 -1.7013 12 bmse001101 BMET001101 C4 C N 0 no 5.2049 0.7987 13 bmse001101 BMET001101 C9 C N 0 no 7.0709 -0.7013 14 bmse001101 BMET001101 C1 C N 0 no 2.0 0.3865 15 bmse001101 BMET001101 C2 C N 0 no 2.0 -0.789 16 bmse001101 BMET001101 C7 C N 0 no 6.5709 1.1648 17 bmse001101 BMET001101 H37 H N 0 no 4.2489 -1.5465 18 bmse001101 BMET001101 H33 H N 0 no 5.859 -2.2843 19 bmse001101 BMET001101 H34 H N 0 no 6.6817 -1.8093 20 bmse001101 BMET001101 H36 H N 0 no 4.2489 1.144 21 bmse001101 BMET001101 H30 H N 0 no 2.8552 -1.3152 22 bmse001101 BMET001101 H31 H N 0 no 3.6437 -1.5729 23 bmse001101 BMET001101 H28 H N 0 no 3.6437 1.1704 24 bmse001101 BMET001101 H29 H N 0 no 2.8552 0.9127 25 bmse001101 BMET001101 H25 H N 0 no 4.0288 -1.1643 26 bmse001101 BMET001101 H24 H N 0 no 3.8019 -2.0113 27 bmse001101 BMET001101 H26 H N 0 no 4.6489 -2.2382 28 bmse001101 BMET001101 H27 H N 0 no 5.2049 1.4187 29 bmse001101 BMET001101 H35 H N 0 no 7.3809 -0.1643 30 bmse001101 BMET001101 H18 H N 0 no 2.3644 0.8881 31 bmse001101 BMET001101 H20 H N 0 no 1.4984 0.751 32 bmse001101 BMET001101 H19 H N 0 no 1.6356 -0.1151 33 bmse001101 BMET001101 H21 H N 0 no 1.6356 -0.2875 34 bmse001101 BMET001101 H23 H N 0 no 1.4984 -1.1535 35 bmse001101 BMET001101 H22 H N 0 no 2.3644 -1.2906 36 bmse001101 BMET001101 H32 H N 0 no 6.2609 1.7017 37 bmse001101 BMET001101 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 O17 C9 no N 1 bmse001101 BMET001101 2 carbonyl DOUB O16 C7 no N 2 bmse001101 BMET001101 3 covalent SING C14 C15 no N 3 bmse001101 BMET001101 4 covalent SING C14 C12 no N 4 bmse001101 BMET001101 5 covalent SING C14 C8 no N 5 bmse001101 BMET001101 6 covalent SING C14 C3 no N 6 bmse001101 BMET001101 7 covalent SING C15 C8 no N 7 bmse001101 BMET001101 8 covalent SING C15 C11 no N 8 bmse001101 BMET001101 9 covalent SING C15 C9 no N 9 bmse001101 BMET001101 10 covalent SING C12 C10 no N 10 bmse001101 BMET001101 11 covalent SING C12 C6 no N 11 bmse001101 BMET001101 12 covalent SING C12 H37 no N 12 bmse001101 BMET001101 13 covalent SING C8 H33 no N 13 bmse001101 BMET001101 14 covalent SING C8 H34 no N 14 bmse001101 BMET001101 15 covalent SING C10 C5 no N 15 bmse001101 BMET001101 16 covalent SING C10 C4 no N 16 bmse001101 BMET001101 17 covalent SING C10 H36 no N 17 bmse001101 BMET001101 18 covalent SING C6 C13 no N 18 bmse001101 BMET001101 19 covalent SING C6 H30 no N 19 bmse001101 BMET001101 20 covalent SING C6 H31 no N 20 bmse001101 BMET001101 21 covalent SING C13 C5 no N 21 bmse001101 BMET001101 22 covalent SING C13 C1 no N 22 bmse001101 BMET001101 23 covalent SING C13 C2 no N 23 bmse001101 BMET001101 24 covalent SING C5 H28 no N 24 bmse001101 BMET001101 25 covalent SING C5 H29 no N 25 bmse001101 BMET001101 26 covalent DOUB C11 C4 no N 26 bmse001101 BMET001101 27 covalent SING C11 C7 no N 27 bmse001101 BMET001101 28 covalent SING C3 H25 no N 28 bmse001101 BMET001101 29 covalent SING C3 H24 no N 29 bmse001101 BMET001101 30 covalent SING C3 H26 no N 30 bmse001101 BMET001101 31 covalent SING C4 H27 no N 31 bmse001101 BMET001101 32 covalent SING C9 H35 no N 32 bmse001101 BMET001101 33 covalent SING C1 H18 no N 33 bmse001101 BMET001101 34 covalent SING C1 H20 no N 34 bmse001101 BMET001101 35 covalent SING C1 H19 no N 35 bmse001101 BMET001101 36 covalent SING C2 H21 no N 36 bmse001101 BMET001101 37 covalent SING C2 H23 no N 37 bmse001101 BMET001101 38 covalent SING C2 H22 no N 38 bmse001101 BMET001101 39 covalent SING C7 H32 no N 39 bmse001101 BMET001101 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_19343 . bmse001101 BMET001101 yes PubChem 37839 cid bmse001101 BMET001101 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 bmse001101 BMET001101 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001101 _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 Isovelleral 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich Isovelleral I1279 bmse001101 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001101 1 3 TMS . . . . . reference 0.05 % . . . bmse001101 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 bmse001101 _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 bmse001101 1 temperature 298 0.1 K bmse001101 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001101 _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 bmse001101 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001101 1 'data analysis' bmse001101 1 'peak picking' bmse001101 1 processing bmse001101 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001101 _Software.ID 2 _Software.Name NMRbot loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001101 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001101 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001101 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 bmse001101 _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 bmse001101 _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 bmse001101 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001101 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001101 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001101 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001101 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001101 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001101 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001101 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001101 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001101 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' bmse001101 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001101 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001101 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001101 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001101 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001101 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001101 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001101 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001101 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001101 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001101 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001101 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001101 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001101 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001101 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001101 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001101 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001101 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001101 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001101 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001101 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001101 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001101 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001101 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 bmse001101 _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 bmse001101 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001101 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 bmse001101 _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 bmse001101 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001101 1 3 '1D 13C' 1 $sample_1 bmse001101 1 4 '1D DEPT90' 1 $sample_1 bmse001101 1 5 '1D DEPT135' 1 $sample_1 bmse001101 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001101 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001101 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001101 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001101 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 bmse001101 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 3 1 1 1 BMET001101 C14 C 13 34.2686 1 bmse001101 1 2 4 1 1 1 BMET001101 C15 C 13 34.5916 1 bmse001101 1 3 5 1 1 1 BMET001101 C12 C 13 41.788 1 bmse001101 1 4 6 1 1 1 BMET001101 C8 C 13 26.97 1 bmse001101 1 5 7 1 1 1 BMET001101 C10 C 13 39.621 1 bmse001101 1 6 8 1 1 1 BMET001101 C6 C 13 45.623 1 bmse001101 1 7 9 1 1 1 BMET001101 C13 C 13 37.548 1 bmse001101 1 8 10 1 1 1 BMET001101 C5 C 13 46.956 1 bmse001101 1 9 11 1 1 1 BMET001101 C11 C 13 140.3735 1 bmse001101 1 10 12 1 1 1 BMET001101 C3 C 13 18.702 1 bmse001101 1 11 13 1 1 1 BMET001101 C4 C 13 153.678 1 bmse001101 1 12 14 1 1 1 BMET001101 C9 C 13 197.9964 1 bmse001101 1 13 15 1 1 1 BMET001101 C1 C 13 31.1116 2 bmse001101 1 14 16 1 1 1 BMET001101 C2 C 13 31.6523 2 bmse001101 1 15 17 1 1 1 BMET001101 C7 C 13 192.4026 1 bmse001101 1 16 18 1 1 1 BMET001101 H37 H 1 2.6889 1 bmse001101 1 17 19 1 1 1 BMET001101 H33 H 1 0.9645 2 bmse001101 1 18 20 1 1 1 BMET001101 H34 H 1 1.9164 2 bmse001101 1 19 21 1 1 1 BMET001101 H36 H 1 2.7342 1 bmse001101 1 20 22 1 1 1 BMET001101 H30 H 1 1.2106 2 bmse001101 1 21 23 1 1 1 BMET001101 H31 H 1 1.7665 2 bmse001101 1 22 24 1 1 1 BMET001101 H28 H 1 1.5936 2 bmse001101 1 23 25 1 1 1 BMET001101 H29 H 1 2.0012 2 bmse001101 1 24 26 1 1 1 BMET001101 H25 H 1 1.1404 1 bmse001101 1 25 27 1 1 1 BMET001101 H24 H 1 1.1404 1 bmse001101 1 26 28 1 1 1 BMET001101 H26 H 1 1.1404 1 bmse001101 1 27 29 1 1 1 BMET001101 H27 H 1 6.4771 1 bmse001101 1 28 30 1 1 1 BMET001101 H35 H 1 9.7235 1 bmse001101 1 29 31 1 1 1 BMET001101 H18 H 1 1.0713 2 bmse001101 1 30 32 1 1 1 BMET001101 H20 H 1 1.0713 2 bmse001101 1 31 33 1 1 1 BMET001101 H19 H 1 1.0713 2 bmse001101 1 32 34 1 1 1 BMET001101 H21 H 1 1.0839 2 bmse001101 1 33 35 1 1 1 BMET001101 H23 H 1 1.0839 2 bmse001101 1 34 36 1 1 1 BMET001101 H22 H 1 1.0839 2 bmse001101 1 35 37 1 1 1 BMET001101 H32 H 1 9.5244 1 bmse001101 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 bmse001101 _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 bmse001101 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 bmse001101 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001101 1 2 bmse001101 1 3 bmse001101 1 4 bmse001101 1 5 bmse001101 1 6 bmse001101 1 7 bmse001101 1 8 bmse001101 1 9 bmse001101 1 10 bmse001101 1 11 bmse001101 1 12 bmse001101 1 13 bmse001101 1 14 bmse001101 1 15 bmse001101 1 16 bmse001101 1 17 bmse001101 1 18 bmse001101 1 19 bmse001101 1 20 bmse001101 1 21 bmse001101 1 22 bmse001101 1 23 bmse001101 1 24 bmse001101 1 25 bmse001101 1 26 bmse001101 1 27 bmse001101 1 28 bmse001101 1 29 bmse001101 1 30 bmse001101 1 31 bmse001101 1 32 bmse001101 1 33 bmse001101 1 34 bmse001101 1 35 bmse001101 1 36 bmse001101 1 37 bmse001101 1 38 bmse001101 1 39 bmse001101 1 40 bmse001101 1 41 bmse001101 1 42 bmse001101 1 43 bmse001101 1 44 bmse001101 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 2.62 'relative height' bmse001101 1 2 3.74 'relative height' bmse001101 1 3 2.25 'relative height' bmse001101 1 4 2.29 'relative height' bmse001101 1 5 0.47 'relative height' bmse001101 1 6 0.99 'relative height' bmse001101 1 7 1.10 'relative height' bmse001101 1 8 0.81 'relative height' bmse001101 1 9 0.75 'relative height' bmse001101 1 10 0.47 'relative height' bmse001101 1 11 0.78 'relative height' bmse001101 1 12 0.41 'relative height' bmse001101 1 13 1.17 'relative height' bmse001101 1 14 1.19 'relative height' bmse001101 1 15 1.37 'relative height' bmse001101 1 16 1.28 'relative height' bmse001101 1 17 2.53 'relative height' bmse001101 1 18 2.52 'relative height' bmse001101 1 19 1.16 'relative height' bmse001101 1 20 1.16 'relative height' bmse001101 1 21 1.15 'relative height' bmse001101 1 22 1.10 'relative height' bmse001101 1 23 1.54 'relative height' bmse001101 1 24 1.58 'relative height' bmse001101 1 25 1.32 'relative height' bmse001101 1 26 1.38 'relative height' bmse001101 1 27 0.38 'relative height' bmse001101 1 28 0.36 'relative height' bmse001101 1 29 0.42 'relative height' bmse001101 1 30 0.42 'relative height' bmse001101 1 31 0.58 'relative height' bmse001101 1 32 1.40 'relative height' bmse001101 1 33 2.30 'relative height' bmse001101 1 34 0.58 'relative height' bmse001101 1 35 0.49 'relative height' bmse001101 1 36 1.37 'relative height' bmse001101 1 37 0.79 'relative height' bmse001101 1 38 0.93 'relative height' bmse001101 1 39 15.00 'relative height' bmse001101 1 40 0.65 'relative height' bmse001101 1 41 14.24 'relative height' bmse001101 1 42 14.40 'relative height' bmse001101 1 43 2.38 'relative height' bmse001101 1 44 2.31 'relative height' bmse001101 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 9.7495 bmse001101 1 2 1 9.4900 bmse001101 1 3 1 6.4700 bmse001101 1 4 1 6.4656 bmse001101 1 5 1 2.7521 bmse001101 1 6 1 2.7356 bmse001101 1 7 1 2.7128 bmse001101 1 8 1 2.6994 bmse001101 1 9 1 2.6886 bmse001101 1 10 1 2.6837 bmse001101 1 11 1 2.6747 bmse001101 1 12 1 2.6588 bmse001101 1 13 1 2.0172 bmse001101 1 14 1 1.9998 bmse001101 1 15 1 1.9904 bmse001101 1 16 1 1.9728 bmse001101 1 17 1 1.9160 bmse001101 1 18 1 1.9070 bmse001101 1 19 1 1.7745 bmse001101 1 20 1 1.7612 bmse001101 1 21 1 1.7497 bmse001101 1 22 1 1.7364 bmse001101 1 23 1 1.6057 bmse001101 1 24 1 1.6012 bmse001101 1 25 1 1.5788 bmse001101 1 26 1 1.5740 bmse001101 1 27 1 1.3331 bmse001101 1 28 1 1.2858 bmse001101 1 29 1 1.2535 bmse001101 1 30 1 1.2494 bmse001101 1 31 1 1.2391 bmse001101 1 32 1 1.2280 bmse001101 1 33 1 1.2031 bmse001101 1 34 1 1.1916 bmse001101 1 35 1 1.1863 bmse001101 1 36 1 1.1787 bmse001101 1 37 1 1.1685 bmse001101 1 38 1 1.1450 bmse001101 1 39 1 1.1282 bmse001101 1 40 1 1.1047 bmse001101 1 41 1 1.0762 bmse001101 1 42 1 1.0563 bmse001101 1 43 1 0.9542 bmse001101 1 44 1 0.9453 bmse001101 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 bmse001101 _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 bmse001101 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 bmse001101 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001101 3 2 bmse001101 3 3 bmse001101 3 4 bmse001101 3 5 bmse001101 3 6 bmse001101 3 7 bmse001101 3 8 bmse001101 3 9 bmse001101 3 10 bmse001101 3 11 bmse001101 3 12 bmse001101 3 13 bmse001101 3 14 bmse001101 3 15 bmse001101 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 0.93 'relative height' bmse001101 3 2 0.92 'relative height' bmse001101 3 3 0.90 'relative height' bmse001101 3 4 0.47 'relative height' bmse001101 3 5 1.10 'relative height' bmse001101 3 6 0.94 'relative height' bmse001101 3 7 0.98 'relative height' bmse001101 3 8 1.09 'relative height' bmse001101 3 9 0.77 'relative height' bmse001101 3 10 0.51 'relative height' bmse001101 3 11 0.58 'relative height' bmse001101 3 12 1.08 'relative height' bmse001101 3 13 1.09 'relative height' bmse001101 3 14 0.95 'relative height' bmse001101 3 15 1.07 'relative height' bmse001101 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 1 197.9964 bmse001101 3 2 1 192.4026 bmse001101 3 3 1 153.6777 bmse001101 3 4 1 140.3735 bmse001101 3 5 1 46.9555 bmse001101 3 6 1 45.6228 bmse001101 3 7 1 41.7876 bmse001101 3 8 1 39.6209 bmse001101 3 9 1 37.5475 bmse001101 3 10 1 34.5916 bmse001101 3 11 1 34.2686 bmse001101 3 12 1 31.6940 bmse001101 3 13 1 31.1728 bmse001101 3 14 1 26.9699 bmse001101 3 15 1 18.7082 bmse001101 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 14 197.9964 1 12 1 1 1 BMET001101 C9 bmse001101 3 10 1 4 34.5916 1 2 1 1 1 BMET001101 C15 bmse001101 3 11 1 3 34.2686 1 1 1 1 1 BMET001101 C14 bmse001101 3 14 1 6 26.9699 1 4 1 1 1 BMET001101 C8 bmse001101 3 15 1 12 18.7082 1 10 1 1 1 BMET001101 C3 bmse001101 3 2 1 17 192.4026 1 15 1 1 1 BMET001101 C7 bmse001101 3 3 1 13 153.6777 1 11 1 1 1 BMET001101 C4 bmse001101 3 4 1 11 140.3735 1 9 1 1 1 BMET001101 C11 bmse001101 3 5 1 10 46.9555 1 8 1 1 1 BMET001101 C5 bmse001101 3 6 1 8 45.6228 1 6 1 1 1 BMET001101 C6 bmse001101 3 7 1 5 41.7876 1 3 1 1 1 BMET001101 C12 bmse001101 3 8 1 7 39.6209 1 5 1 1 1 BMET001101 C10 bmse001101 3 9 1 9 37.5475 1 7 1 1 1 BMET001101 C13 bmse001101 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 bmse001101 _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 bmse001101 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 bmse001101 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001101 4 2 bmse001101 4 3 bmse001101 4 4 bmse001101 4 5 bmse001101 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 8.66 'relative height' bmse001101 4 2 9.40 'relative height' bmse001101 4 3 10.67 'relative height' bmse001101 4 4 15.00 'relative height' bmse001101 4 5 10.00 'relative height' bmse001101 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 1 197.9950 bmse001101 4 2 1 192.4016 bmse001101 4 3 1 153.6759 bmse001101 4 4 1 41.7867 bmse001101 4 5 1 39.6193 bmse001101 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 bmse001101 _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 bmse001101 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 bmse001101 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001101 5 2 bmse001101 5 3 bmse001101 5 4 bmse001101 5 5 bmse001101 5 6 bmse001101 5 7 bmse001101 5 8 bmse001101 5 9 bmse001101 5 10 bmse001101 5 11 bmse001101 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 5.82 'relative height' bmse001101 5 2 7.07 'relative height' bmse001101 5 3 8.97 'relative height' bmse001101 5 4 -13.80 'relative height' bmse001101 5 5 -13.18 'relative height' bmse001101 5 6 9.15 'relative height' bmse001101 5 7 9.76 'relative height' bmse001101 5 8 14.36 'relative height' bmse001101 5 9 15.00 'relative height' bmse001101 5 10 -12.03 'relative height' bmse001101 5 11 14.88 'relative height' bmse001101 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 1 197.9947 bmse001101 5 2 1 192.4011 bmse001101 5 3 1 153.6760 bmse001101 5 4 1 46.9533 bmse001101 5 5 1 45.6220 bmse001101 5 6 1 41.7857 bmse001101 5 7 1 39.6188 bmse001101 5 8 1 31.6921 bmse001101 5 9 1 31.1707 bmse001101 5 10 1 26.9695 bmse001101 5 11 1 18.7063 bmse001101 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 bmse001101 _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 bmse001101 6 2 H 1 'Full H' 12.99 ppm bmse001101 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 bmse001101 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001101 6 2 bmse001101 6 3 bmse001101 6 4 bmse001101 6 5 bmse001101 6 6 bmse001101 6 7 bmse001101 6 8 bmse001101 6 9 bmse001101 6 10 bmse001101 6 11 bmse001101 6 12 bmse001101 6 13 bmse001101 6 14 bmse001101 6 15 bmse001101 6 16 bmse001101 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 12277.59 'absolute height' bmse001101 6 2 13422.77 'absolute height' bmse001101 6 3 29015.73 'absolute height' bmse001101 6 4 29718.34 'absolute height' bmse001101 6 5 142195.26 'absolute height' bmse001101 6 6 71501.70 'absolute height' bmse001101 6 7 74072.88 'absolute height' bmse001101 6 8 57391.60 'absolute height' bmse001101 6 9 71859.13 'absolute height' bmse001101 6 10 46750.55 'absolute height' bmse001101 6 11 60122.58 'absolute height' bmse001101 6 12 234164.13 'absolute height' bmse001101 6 13 345323.08 'absolute height' bmse001101 6 14 18093.71 'absolute height' bmse001101 6 15 16135.63 'absolute height' bmse001101 6 16 270411.26 'absolute height' bmse001101 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 1 197.8422 bmse001101 6 1 2 9.7235 bmse001101 6 2 1 197.8422 bmse001101 6 2 2 9.7923 bmse001101 6 3 1 192.3529 bmse001101 6 3 2 9.4723 bmse001101 6 4 1 192.3301 bmse001101 6 4 2 9.5244 bmse001101 6 5 1 153.6610 bmse001101 6 5 2 6.4771 bmse001101 6 6 1 46.6674 bmse001101 6 6 2 1.5936 bmse001101 6 7 1 46.7387 bmse001101 6 7 2 2.0012 bmse001101 6 8 1 45.4552 bmse001101 6 8 2 1.2106 bmse001101 6 9 1 45.4552 bmse001101 6 9 2 1.7665 bmse001101 6 10 1 41.6406 bmse001101 6 10 2 2.6889 bmse001101 6 11 1 39.4658 bmse001101 6 11 2 2.7342 bmse001101 6 12 1 31.6523 bmse001101 6 12 2 1.0713 bmse001101 6 13 1 31.1116 bmse001101 6 13 2 1.0839 bmse001101 6 14 1 26.7859 bmse001101 6 14 2 0.9645 bmse001101 6 15 1 26.7027 bmse001101 6 15 2 1.9164 bmse001101 6 16 1 18.5505 bmse001101 6 16 2 1.1404 bmse001101 6 stop_ save_