data_bmse001131 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001131 _Entry.Title ; 1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene ; _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/BMSE001131 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. . . bmse001131 2 Lawrence Clos L. J. II bmse001131 3 Christopher Stancic C. . . bmse001131 4 Mark Anderson M. E. . bmse001131 5 John Markley J. L. . bmse001131 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 bmse001131 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001131 spectral_peak_list 5 bmse001131 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 40 bmse001131 '1H chemical shifts' 56 bmse001131 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 . bmse001131 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001131 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001131 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001131 _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. bmse001131 1 2 Tanya Barrett T. . bmse001131 1 3 Dennis Benson D. A. bmse001131 1 4 Stephen Bryant S. H. bmse001131 1 5 Kathi Canese K. . bmse001131 1 6 Vyacheslav Chetvenin V. . bmse001131 1 7 Deanna Church D. M. bmse001131 1 8 Michael DiCuccio M. . bmse001131 1 9 Ron Edgar R. . bmse001131 1 10 Scott Federhen S. . bmse001131 1 11 Lewis Geer L. Y. bmse001131 1 13 Yuri Kapustin Y. . bmse001131 1 14 Oleg Khovayko O. . bmse001131 1 15 David Landsman D. . bmse001131 1 16 David Lipman D. J. bmse001131 1 17 Thomas Madden T. L. bmse001131 1 18 Donna Maglott D. R. bmse001131 1 19 James Ostell J. . bmse001131 1 20 Vadim Miller V. . bmse001131 1 21 Kim Pruitt K. D. bmse001131 1 22 Gregory Schuler G. D. bmse001131 1 23 Edwin Sequeira E. . bmse001131 1 24 Steven Sherry S. T. bmse001131 1 25 Karl Sirotkin K. . bmse001131 1 26 Alexandre Souvorov A. . bmse001131 1 27 Grigory Starchenko G. . bmse001131 1 28 Roman Tatusov R. L. bmse001131 1 29 Tatiana Tatusova T. A. bmse001131 1 30 Lukas Wagner L. . bmse001131 1 31 Eugene Yaschenko E. . bmse001131 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001131 _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 bmse001131 2 2 M Jofre M. F. . bmse001131 2 3 James Ellinger J. J. . bmse001131 2 4 William Westler W. M. . bmse001131 2 5 John Markley J. L. . bmse001131 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001131 _Assembly.ID 1 _Assembly.Name 1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene _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 1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene 1 $entity_1 yes native no no bmse001131 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 BMET001131 C39 C bmse001131 1 2 1 1 1 1 BMET001131 C40 C bmse001131 1 3 1 1 1 1 BMET001131 C30 C bmse001131 1 4 1 1 1 1 BMET001131 C29 C bmse001131 1 5 1 1 1 1 BMET001131 C15 C bmse001131 1 6 1 1 1 1 BMET001131 C16 C bmse001131 1 7 1 1 1 1 BMET001131 C37 C bmse001131 1 8 1 1 1 1 BMET001131 C38 C bmse001131 1 9 1 1 1 1 BMET001131 C23 C bmse001131 1 10 1 1 1 1 BMET001131 C24 C bmse001131 1 11 1 1 1 1 BMET001131 C36 C bmse001131 1 12 1 1 1 1 BMET001131 C35 C bmse001131 1 13 1 1 1 1 BMET001131 C9 C bmse001131 1 14 1 1 1 1 BMET001131 C10 C bmse001131 1 15 1 1 1 1 BMET001131 C7 C bmse001131 1 16 1 1 1 1 BMET001131 C8 C bmse001131 1 17 1 1 1 1 BMET001131 C28 C bmse001131 1 18 1 1 1 1 BMET001131 C27 C bmse001131 1 19 1 1 1 1 BMET001131 C6 C bmse001131 1 20 1 1 1 1 BMET001131 C5 C bmse001131 1 21 1 1 1 1 BMET001131 C26 C bmse001131 1 22 1 1 1 1 BMET001131 C25 C bmse001131 1 23 1 1 1 1 BMET001131 C33 C bmse001131 1 24 1 1 1 1 BMET001131 C34 C bmse001131 1 25 1 1 1 1 BMET001131 C4 C bmse001131 1 26 1 1 1 1 BMET001131 C3 C bmse001131 1 27 1 1 1 1 BMET001131 C21 C bmse001131 1 28 1 1 1 1 BMET001131 C22 C bmse001131 1 29 1 1 1 1 BMET001131 C14 C bmse001131 1 30 1 1 1 1 BMET001131 C13 C bmse001131 1 31 1 1 1 1 BMET001131 C19 C bmse001131 1 32 1 1 1 1 BMET001131 C20 C bmse001131 1 33 1 1 1 1 BMET001131 C32 C bmse001131 1 34 1 1 1 1 BMET001131 C31 C bmse001131 1 35 1 1 1 1 BMET001131 C1 C bmse001131 1 36 1 1 1 1 BMET001131 C2 C bmse001131 1 37 1 1 1 1 BMET001131 C18 C bmse001131 1 38 1 1 1 1 BMET001131 C17 C bmse001131 1 39 1 1 1 1 BMET001131 C12 C bmse001131 1 40 1 1 1 1 BMET001131 C11 C bmse001131 1 41 1 1 1 1 BMET001131 H95 H bmse001131 1 42 1 1 1 1 BMET001131 H96 H bmse001131 1 43 1 1 1 1 BMET001131 H93 H bmse001131 1 44 1 1 1 1 BMET001131 H94 H bmse001131 1 45 1 1 1 1 BMET001131 H75 H bmse001131 1 46 1 1 1 1 BMET001131 H76 H bmse001131 1 47 1 1 1 1 BMET001131 H77 H bmse001131 1 48 1 1 1 1 BMET001131 H78 H bmse001131 1 49 1 1 1 1 BMET001131 H85 H bmse001131 1 50 1 1 1 1 BMET001131 H86 H bmse001131 1 51 1 1 1 1 BMET001131 H87 H bmse001131 1 52 1 1 1 1 BMET001131 H88 H bmse001131 1 53 1 1 1 1 BMET001131 H66 H bmse001131 1 54 1 1 1 1 BMET001131 H67 H bmse001131 1 55 1 1 1 1 BMET001131 H65 H bmse001131 1 56 1 1 1 1 BMET001131 H68 H bmse001131 1 57 1 1 1 1 BMET001131 H70 H bmse001131 1 58 1 1 1 1 BMET001131 H69 H bmse001131 1 59 1 1 1 1 BMET001131 H59 H bmse001131 1 60 1 1 1 1 BMET001131 H61 H bmse001131 1 61 1 1 1 1 BMET001131 H60 H bmse001131 1 62 1 1 1 1 BMET001131 H63 H bmse001131 1 63 1 1 1 1 BMET001131 H62 H bmse001131 1 64 1 1 1 1 BMET001131 H64 H bmse001131 1 65 1 1 1 1 BMET001131 H92 H bmse001131 1 66 1 1 1 1 BMET001131 H91 H bmse001131 1 67 1 1 1 1 BMET001131 H58 H bmse001131 1 68 1 1 1 1 BMET001131 H56 H bmse001131 1 69 1 1 1 1 BMET001131 H57 H bmse001131 1 70 1 1 1 1 BMET001131 H54 H bmse001131 1 71 1 1 1 1 BMET001131 H53 H bmse001131 1 72 1 1 1 1 BMET001131 H55 H bmse001131 1 73 1 1 1 1 BMET001131 H90 H bmse001131 1 74 1 1 1 1 BMET001131 H89 H bmse001131 1 75 1 1 1 1 BMET001131 H52 H bmse001131 1 76 1 1 1 1 BMET001131 H50 H bmse001131 1 77 1 1 1 1 BMET001131 H51 H bmse001131 1 78 1 1 1 1 BMET001131 H49 H bmse001131 1 79 1 1 1 1 BMET001131 H48 H bmse001131 1 80 1 1 1 1 BMET001131 H47 H bmse001131 1 81 1 1 1 1 BMET001131 H83 H bmse001131 1 82 1 1 1 1 BMET001131 H84 H bmse001131 1 83 1 1 1 1 BMET001131 H74 H bmse001131 1 84 1 1 1 1 BMET001131 H73 H bmse001131 1 85 1 1 1 1 BMET001131 H81 H bmse001131 1 86 1 1 1 1 BMET001131 H82 H bmse001131 1 87 1 1 1 1 BMET001131 H43 H bmse001131 1 88 1 1 1 1 BMET001131 H41 H bmse001131 1 89 1 1 1 1 BMET001131 H42 H bmse001131 1 90 1 1 1 1 BMET001131 H46 H bmse001131 1 91 1 1 1 1 BMET001131 H45 H bmse001131 1 92 1 1 1 1 BMET001131 H44 H bmse001131 1 93 1 1 1 1 BMET001131 H80 H bmse001131 1 94 1 1 1 1 BMET001131 H79 H bmse001131 1 95 1 1 1 1 BMET001131 H72 H bmse001131 1 96 1 1 1 1 BMET001131 H71 H bmse001131 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001131 _Entity.ID 1 _Entity.Name 1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene _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 BMET001131 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 536.872639999999 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 BMET001131 $chem_comp_1 bmse001131 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 bmse001131 _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 bmse001131 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 bmse001131 _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' bmse001131 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 bmse001131 _Chem_comp.ID BMET001131 _Chem_comp.Provenance BMRB _Chem_comp.Name 1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001131 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 96 _Chem_comp.Number_atoms_nh 40 _Chem_comp.InChI_code InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11-,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C40H56 _Chem_comp.Formula_weight 536.872639999999 _Chem_comp.Formula_mono_iso_wt_nat 536.438201792002 _Chem_comp.Formula_mono_iso_wt_13C 576.572395312002 _Chem_comp.Formula_mono_iso_wt_15N 536.438201792002 _Chem_comp.Formula_mono_iso_wt_13C_15N 576.572395312002 _Chem_comp.Image_file_name bmse001131.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001131.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 Beta-Carotene name bmse001131 BMET001131 stop_ loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C SMILES OpenBabel 2.3.2 bmse001131 BMET001131 C/C(=C\C=C\C=C(\C=C\C=C(\C=C\C1=C(C)CCCC1(C)C)/C)/C)/C=C/C=C(/C=C/C1=C(C)CCCC1(C)C)\C SMILES_CANONICAL OpenBabel 2.3.2 bmse001131 BMET001131 C1(C)(C)CCCC(C)=C1C=CC(C)=CC=CC(C)=CC=CC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C SMILES RDKit 2015.09.2 bmse001131 BMET001131 CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C SMILES_CANONICAL RDKit 2015.09.2 bmse001131 BMET001131 CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)C(C)(C)CCC1 SMILES_ISOMERIC RDKit 2015.09.2 bmse001131 BMET001131 CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001131 BMET001131 CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(CCCC2(C)C)C)C)C SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001131 BMET001131 ; InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ ; INCHI OpenBabel 2.3.2 bmse001131 BMET001131 ; InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ ; INCHI PUBCHEM_IUPAC na bmse001131 BMET001131 ; InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11-,19-13-,20-14-,27-25-,28-26-,31-17-,32-18+,33-21-,34-22+ ; INCHI RDKit 2015.09.2 bmse001131 BMET001131 OENHQHLEOONYIE-BKOINNTMSA-N INCHI_KEY RDKit 2015.09.2 bmse001131 BMET001131 OENHQHLEOONYIE-JLTXGRSLSA-N INCHI_KEY OpenBabel 2.3.2 bmse001131 BMET001131 OENHQHLEOONYIE-JLTXGRSLSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001131 BMET001131 InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11-,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ INCHI ALATIS 1.0 bmse001131 BMET001131 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 ; 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene ; PUBCHEM_IUPAC_CAS_NAME na na bmse001131 BMET001131 ; 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene ; PUBCHEM_IUPAC_NAME na na bmse001131 BMET001131 ; 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene ; PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001131 BMET001131 ; 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene ; PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001131 BMET001131 ; 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene ; PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001131 BMET001131 1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001131 BMET001131 BETA-CAROTENE 'SYSTEMATIC NAME' na na bmse001131 BMET001131 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 C39 C N 0 no 3.0 -7.75 1 bmse001131 BMET001131 C40 C N 0 no 12.5263 7.75 2 bmse001131 BMET001131 C30 C N 0 no 12.5263 8.75 3 bmse001131 BMET001131 C29 C N 0 no 3.0 -8.75 4 bmse001131 BMET001131 C15 C N 0 no 3.866 -9.25 5 bmse001131 BMET001131 C16 C N 0 no 11.6603 9.25 6 bmse001131 BMET001131 C37 C N 0 no 3.866 -7.25 7 bmse001131 BMET001131 C38 C N 0 no 11.6603 7.25 8 bmse001131 BMET001131 C23 C N 0 no 4.732 -8.75 9 bmse001131 BMET001131 C24 C N 0 no 10.7942 8.75 10 bmse001131 BMET001131 C36 C N 0 no 10.7942 7.75 11 bmse001131 BMET001131 C35 C N 0 no 4.732 -7.75 12 bmse001131 BMET001131 C9 C N 0 no 13.5263 7.75 13 bmse001131 BMET001131 C10 C N 0 no 13.0263 6.884 14 bmse001131 BMET001131 C7 C N 0 no 2.0 -7.75 15 bmse001131 BMET001131 C8 C N 0 no 2.5 -6.884 16 bmse001131 BMET001131 C28 C N 0 no 11.6603 6.25 17 bmse001131 BMET001131 C27 C N 0 no 3.866 -6.25 18 bmse001131 BMET001131 C6 C N 0 no 9.9282 7.25 19 bmse001131 BMET001131 C5 C N 0 no 5.5981 -7.25 20 bmse001131 BMET001131 C26 C N 0 no 10.7942 5.75 21 bmse001131 BMET001131 C25 C N 0 no 4.732 -5.75 22 bmse001131 BMET001131 C33 C N 0 no 4.732 -4.75 23 bmse001131 BMET001131 C34 C N 0 no 10.7942 4.75 24 bmse001131 BMET001131 C4 C N 0 no 11.6603 4.25 25 bmse001131 BMET001131 C3 C N 0 no 3.866 -4.25 26 bmse001131 BMET001131 C21 C N 0 no 5.5981 -4.25 27 bmse001131 BMET001131 C22 C N 0 no 9.9282 4.25 28 bmse001131 BMET001131 C14 C N 0 no 9.9282 3.25 29 bmse001131 BMET001131 C13 C N 0 no 5.5981 -3.25 30 bmse001131 BMET001131 C19 C N 0 no 6.4641 -2.75 31 bmse001131 BMET001131 C20 C N 0 no 9.0622 2.75 32 bmse001131 BMET001131 C32 C N 0 no 9.0622 1.75 33 bmse001131 BMET001131 C31 C N 0 no 6.4641 -1.75 34 bmse001131 BMET001131 C1 C N 0 no 5.5981 -1.25 35 bmse001131 BMET001131 C2 C N 0 no 9.9282 1.25 36 bmse001131 BMET001131 C18 C N 0 no 8.1962 1.25 37 bmse001131 BMET001131 C17 C N 0 no 7.3301 -1.25 38 bmse001131 BMET001131 C12 C N 0 no 8.1962 0.25 39 bmse001131 BMET001131 C11 C N 0 no 7.3301 -0.25 40 bmse001131 BMET001131 H95 H N 0 no 2.3894 -8.6423 41 bmse001131 BMET001131 H96 H N 0 no 2.788 -9.3326 42 bmse001131 BMET001131 H93 H N 0 no 13.1369 8.6423 43 bmse001131 BMET001131 H94 H N 0 no 12.7383 9.3326 44 bmse001131 BMET001131 H75 H N 0 no 12.0588 9.725 45 bmse001131 BMET001131 H76 H N 0 no 11.2617 9.725 46 bmse001131 BMET001131 H77 H N 0 no 3.4675 -9.725 47 bmse001131 BMET001131 H78 H N 0 no 4.2646 -9.725 48 bmse001131 BMET001131 H85 H N 0 no 4.9441 -9.3326 49 bmse001131 BMET001131 H86 H N 0 no 5.3426 -8.6423 50 bmse001131 BMET001131 H87 H N 0 no 10.5822 9.3326 51 bmse001131 BMET001131 H88 H N 0 no 10.1836 8.6423 52 bmse001131 BMET001131 H66 H N 0 no 2.0 -7.13 53 bmse001131 BMET001131 H67 H N 0 no 3.0369 -6.574 54 bmse001131 BMET001131 H65 H N 0 no 2.19 -6.347 55 bmse001131 BMET001131 H68 H N 0 no 1.9631 -7.194 56 bmse001131 BMET001131 H70 H N 0 no 1.38 -7.75 57 bmse001131 BMET001131 H69 H N 0 no 2.0 -8.37 58 bmse001131 BMET001131 H59 H N 0 no 12.4893 6.574 59 bmse001131 BMET001131 H61 H N 0 no 13.3363 6.347 60 bmse001131 BMET001131 H60 H N 0 no 13.5632 7.194 61 bmse001131 BMET001131 H63 H N 0 no 13.5263 7.13 62 bmse001131 BMET001131 H62 H N 0 no 14.1463 7.75 63 bmse001131 BMET001131 H64 H N 0 no 13.5263 8.37 64 bmse001131 BMET001131 H92 H N 0 no 12.1972 5.94 65 bmse001131 BMET001131 H91 H N 0 no 3.3291 -5.94 66 bmse001131 BMET001131 H58 H N 0 no 5.9081 -7.7869 67 bmse001131 BMET001131 H56 H N 0 no 6.135 -6.94 68 bmse001131 BMET001131 H57 H N 0 no 5.2881 -6.7131 69 bmse001131 BMET001131 H54 H N 0 no 9.6182 7.7869 70 bmse001131 BMET001131 H53 H N 0 no 9.3913 6.94 71 bmse001131 BMET001131 H55 H N 0 no 10.2382 6.7131 72 bmse001131 BMET001131 H90 H N 0 no 5.269 -6.06 73 bmse001131 BMET001131 H89 H N 0 no 10.2573 6.06 74 bmse001131 BMET001131 H52 H N 0 no 11.3503 3.7131 75 bmse001131 BMET001131 H50 H N 0 no 12.1972 3.94 76 bmse001131 BMET001131 H51 H N 0 no 11.9703 4.7869 77 bmse001131 BMET001131 H49 H N 0 no 4.176 -3.7131 78 bmse001131 BMET001131 H48 H N 0 no 3.3291 -3.94 79 bmse001131 BMET001131 H47 H N 0 no 3.556 -4.7869 80 bmse001131 BMET001131 H83 H N 0 no 9.3913 4.56 81 bmse001131 BMET001131 H84 H N 0 no 6.135 -4.56 82 bmse001131 BMET001131 H74 H N 0 no 5.0611 -2.94 83 bmse001131 BMET001131 H73 H N 0 no 10.4651 2.94 84 bmse001131 BMET001131 H81 H N 0 no 7.001 -3.06 85 bmse001131 BMET001131 H82 H N 0 no 8.5252 3.06 86 bmse001131 BMET001131 H43 H N 0 no 9.6182 0.7131 87 bmse001131 BMET001131 H41 H N 0 no 10.4651 0.94 88 bmse001131 BMET001131 H42 H N 0 no 10.2382 1.7869 89 bmse001131 BMET001131 H46 H N 0 no 5.9081 -0.7131 90 bmse001131 BMET001131 H45 H N 0 no 5.0611 -0.94 91 bmse001131 BMET001131 H44 H N 0 no 5.2881 -1.7869 92 bmse001131 BMET001131 H80 H N 0 no 7.6592 1.56 93 bmse001131 BMET001131 H79 H N 0 no 7.8671 -1.56 94 bmse001131 BMET001131 H72 H N 0 no 8.7331 -0.06 95 bmse001131 BMET001131 H71 H N 0 no 6.7932 0.06 96 bmse001131 BMET001131 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C39 C29 no N 1 bmse001131 BMET001131 2 covalent SING C39 C37 no N 2 bmse001131 BMET001131 3 covalent SING C39 C7 no N 3 bmse001131 BMET001131 4 covalent SING C39 C8 no N 4 bmse001131 BMET001131 5 covalent SING C40 C30 no N 5 bmse001131 BMET001131 6 covalent SING C40 C38 no N 6 bmse001131 BMET001131 7 covalent SING C40 C9 no N 7 bmse001131 BMET001131 8 covalent SING C40 C10 no N 8 bmse001131 BMET001131 9 covalent SING C30 C16 no N 9 bmse001131 BMET001131 10 covalent SING C30 H93 no N 10 bmse001131 BMET001131 11 covalent SING C30 H94 no N 11 bmse001131 BMET001131 12 covalent SING C29 C15 no N 12 bmse001131 BMET001131 13 covalent SING C29 H95 no N 13 bmse001131 BMET001131 14 covalent SING C29 H96 no N 14 bmse001131 BMET001131 15 covalent SING C15 C23 no N 15 bmse001131 BMET001131 16 covalent SING C15 H77 no N 16 bmse001131 BMET001131 17 covalent SING C15 H78 no N 17 bmse001131 BMET001131 18 covalent SING C16 C24 no N 18 bmse001131 BMET001131 19 covalent SING C16 H75 no N 19 bmse001131 BMET001131 20 covalent SING C16 H76 no N 20 bmse001131 BMET001131 21 covalent DOUB C37 C35 no N 21 bmse001131 BMET001131 22 covalent SING C37 C27 no N 22 bmse001131 BMET001131 23 covalent DOUB C38 C36 no N 23 bmse001131 BMET001131 24 covalent SING C38 C28 no N 24 bmse001131 BMET001131 25 covalent SING C23 C35 no N 25 bmse001131 BMET001131 26 covalent SING C23 H85 no N 26 bmse001131 BMET001131 27 covalent SING C23 H86 no N 27 bmse001131 BMET001131 28 covalent SING C24 C36 no N 28 bmse001131 BMET001131 29 covalent SING C24 H87 no N 29 bmse001131 BMET001131 30 covalent SING C24 H88 no N 30 bmse001131 BMET001131 31 covalent SING C36 C6 no N 31 bmse001131 BMET001131 32 covalent SING C35 C5 no N 32 bmse001131 BMET001131 33 covalent SING C9 H63 no N 33 bmse001131 BMET001131 34 covalent SING C9 H62 no N 34 bmse001131 BMET001131 35 covalent SING C9 H64 no N 35 bmse001131 BMET001131 36 covalent SING C10 H59 no N 36 bmse001131 BMET001131 37 covalent SING C10 H61 no N 37 bmse001131 BMET001131 38 covalent SING C10 H60 no N 38 bmse001131 BMET001131 39 covalent SING C7 H66 no N 39 bmse001131 BMET001131 40 covalent SING C7 H70 no N 40 bmse001131 BMET001131 41 covalent SING C7 H69 no N 41 bmse001131 BMET001131 42 covalent SING C8 H67 no N 42 bmse001131 BMET001131 43 covalent SING C8 H65 no N 43 bmse001131 BMET001131 44 covalent SING C8 H68 no N 44 bmse001131 BMET001131 45 covalent DOUB C28 C26 no E 45 bmse001131 BMET001131 46 covalent SING C28 H92 no N 46 bmse001131 BMET001131 47 covalent DOUB C27 C25 no E 47 bmse001131 BMET001131 48 covalent SING C27 H91 no N 48 bmse001131 BMET001131 49 covalent SING C6 H54 no N 49 bmse001131 BMET001131 50 covalent SING C6 H53 no N 50 bmse001131 BMET001131 51 covalent SING C6 H55 no N 51 bmse001131 BMET001131 52 covalent SING C5 H58 no N 52 bmse001131 BMET001131 53 covalent SING C5 H56 no N 53 bmse001131 BMET001131 54 covalent SING C5 H57 no N 54 bmse001131 BMET001131 55 covalent SING C26 C34 no N 55 bmse001131 BMET001131 56 covalent SING C26 H89 no N 56 bmse001131 BMET001131 57 covalent SING C25 C33 no N 57 bmse001131 BMET001131 58 covalent SING C25 H90 no N 58 bmse001131 BMET001131 59 covalent SING C33 C3 no N 59 bmse001131 BMET001131 60 covalent DOUB C33 C21 no E 60 bmse001131 BMET001131 61 covalent SING C34 C4 no N 61 bmse001131 BMET001131 62 covalent DOUB C34 C22 no E 62 bmse001131 BMET001131 63 covalent SING C4 H52 no N 63 bmse001131 BMET001131 64 covalent SING C4 H50 no N 64 bmse001131 BMET001131 65 covalent SING C4 H51 no N 65 bmse001131 BMET001131 66 covalent SING C3 H49 no N 66 bmse001131 BMET001131 67 covalent SING C3 H48 no N 67 bmse001131 BMET001131 68 covalent SING C3 H47 no N 68 bmse001131 BMET001131 69 covalent SING C21 C13 no N 69 bmse001131 BMET001131 70 covalent SING C21 H84 no N 70 bmse001131 BMET001131 71 covalent SING C22 C14 no N 71 bmse001131 BMET001131 72 covalent SING C22 H83 no N 72 bmse001131 BMET001131 73 covalent DOUB C14 C20 no E 73 bmse001131 BMET001131 74 covalent SING C14 H73 no N 74 bmse001131 BMET001131 75 covalent DOUB C13 C19 no E 75 bmse001131 BMET001131 76 covalent SING C13 H74 no N 76 bmse001131 BMET001131 77 covalent SING C19 C31 no N 77 bmse001131 BMET001131 78 covalent SING C19 H81 no N 78 bmse001131 BMET001131 79 covalent SING C20 C32 no N 79 bmse001131 BMET001131 80 covalent SING C20 H82 no N 80 bmse001131 BMET001131 81 covalent SING C32 C2 no N 81 bmse001131 BMET001131 82 covalent DOUB C32 C18 no E 82 bmse001131 BMET001131 83 covalent SING C31 C1 no N 83 bmse001131 BMET001131 84 covalent DOUB C31 C17 no E 84 bmse001131 BMET001131 85 covalent SING C1 H46 no N 85 bmse001131 BMET001131 86 covalent SING C1 H45 no N 86 bmse001131 BMET001131 87 covalent SING C1 H44 no N 87 bmse001131 BMET001131 88 covalent SING C2 H43 no N 88 bmse001131 BMET001131 89 covalent SING C2 H41 no N 89 bmse001131 BMET001131 90 covalent SING C2 H42 no N 90 bmse001131 BMET001131 91 covalent SING C18 C12 no N 91 bmse001131 BMET001131 92 covalent SING C18 H80 no N 92 bmse001131 BMET001131 93 covalent SING C17 C11 no N 93 bmse001131 BMET001131 94 covalent SING C17 H79 no N 94 bmse001131 BMET001131 95 covalent DOUB C12 C11 no Z 95 bmse001131 BMET001131 96 covalent SING C12 H72 no N 96 bmse001131 BMET001131 97 covalent SING C11 H71 no N 97 bmse001131 BMET001131 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_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID yes MMCD cq_01326 . . bmse001131 BMET001131 yes PDB BCR comp_id 'Ligand/non-standard residue in PDB Ligand Expo' bmse001131 BMET001131 yes PubChem 5280489 cid . bmse001131 BMET001131 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 bmse001131 BMET001131 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001131 _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 1,3,3-trimethyl-2-[3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-1-cyclohexenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich Beta-Carotene 22040 bmse001131 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001131 1 3 TMS . . . . . reference 0.05 % . . . bmse001131 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 bmse001131 _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 bmse001131 1 temperature 298 0.1 K bmse001131 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001131 _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 bmse001131 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001131 1 'data analysis' bmse001131 1 'peak picking' bmse001131 1 processing bmse001131 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001131 _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/ bmse001131 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001131 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001131 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 bmse001131 _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 bmse001131 _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 bmse001131 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001131 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001131 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001131 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001131 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001131 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001131 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001131 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001131 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001131 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' bmse001131 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001131 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001131 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001131 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001131 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001131 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001131 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001131 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001131 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001131 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001131 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001131 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001131 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001131 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001131 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001131 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001131 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001131 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001131 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001131 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001131 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001131 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001131 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001131 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 bmse001131 _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 bmse001131 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001131 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 bmse001131 _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 bmse001131 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001131 1 3 '1D 13C' 1 $sample_1 bmse001131 1 4 '1D DEPT90' 1 $sample_1 bmse001131 1 5 '1D DEPT135' 1 $sample_1 bmse001131 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001131 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001131 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001131 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001131 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 bmse001131 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 1 BMET001131 C39 C 13 34.2685 1 bmse001131 1 2 2 1 1 1 BMET001131 C40 C 13 34.2685 1 bmse001131 1 3 3 1 1 1 BMET001131 C30 C 13 39.6168 1 bmse001131 1 4 4 1 1 1 BMET001131 C29 C 13 39.6168 1 bmse001131 1 5 5 1 1 1 BMET001131 C15 C 13 19.2539 1 bmse001131 1 6 6 1 1 1 BMET001131 C16 C 13 19.2539 1 bmse001131 1 7 7 1 1 1 BMET001131 C37 C 13 137.8952 1 bmse001131 1 8 8 1 1 1 BMET001131 C38 C 13 137.8952 1 bmse001131 1 9 9 1 1 1 BMET001131 C23 C 13 33.1072 1 bmse001131 1 10 10 1 1 1 BMET001131 C24 C 13 33.1072 1 bmse001131 1 11 11 1 1 1 BMET001131 C36 C 13 129.3812 1 bmse001131 1 12 12 1 1 1 BMET001131 C35 C 13 129.3812 1 bmse001131 1 13 13 1 1 1 BMET001131 C9 C 13 28.8136 1 bmse001131 1 14 14 1 1 1 BMET001131 C10 C 13 28.8136 1 bmse001131 1 15 15 1 1 1 BMET001131 C7 C 13 28.8136 1 bmse001131 1 16 16 1 1 1 BMET001131 C8 C 13 28.8136 1 bmse001131 1 17 17 1 1 1 BMET001131 C28 C 13 125.0193 4 bmse001131 1 18 18 1 1 1 BMET001131 C27 C 13 126.6273 4 bmse001131 1 19 19 1 1 1 BMET001131 C6 C 13 21.7799 1 bmse001131 1 20 20 1 1 1 BMET001131 C5 C 13 21.7799 1 bmse001131 1 21 21 1 1 1 BMET001131 C26 C 13 129.9804 4 bmse001131 1 22 22 1 1 1 BMET001131 C25 C 13 130.8463 4 bmse001131 1 23 23 1 1 1 BMET001131 C33 C 13 136.0129 4 bmse001131 1 24 24 1 1 1 BMET001131 C34 C 13 136.4686 4 bmse001131 1 25 25 1 1 1 BMET001131 C4 C 13 12.7708 4 bmse001131 1 26 26 1 1 1 BMET001131 C3 C 13 12.8253 4 bmse001131 1 27 27 1 1 1 BMET001131 C21 C 13 132.4314 4 bmse001131 1 28 28 1 1 1 BMET001131 C22 C 13 137.2279 4 bmse001131 1 29 29 1 1 1 BMET001131 C14 C 13 137.7734 4 bmse001131 1 30 30 1 1 1 BMET001131 C13 C 13 125.0193 4 bmse001131 1 31 31 1 1 1 BMET001131 C19 C 13 125.0193 4 bmse001131 1 32 32 1 1 1 BMET001131 C20 C 13 125.0193 4 bmse001131 1 33 33 1 1 1 BMET001131 C32 C 13 136.0129 4 bmse001131 1 34 34 1 1 1 BMET001131 C31 C 13 136.0129 4 bmse001131 1 35 35 1 1 1 BMET001131 C1 C 13 12.7708 4 bmse001131 1 36 36 1 1 1 BMET001131 C2 C 13 12.7708 4 bmse001131 1 37 37 1 1 1 BMET001131 C18 C 13 125.0193 4 bmse001131 1 38 38 1 1 1 BMET001131 C17 C 13 125.0193 4 bmse001131 1 39 39 1 1 1 BMET001131 C12 C 13 125.0193 4 bmse001131 1 40 40 1 1 1 BMET001131 C11 C 13 125.0193 4 bmse001131 1 41 41 1 1 1 BMET001131 H95 H 1 1.4703 1 bmse001131 1 42 42 1 1 1 BMET001131 H96 H 1 1.4703 1 bmse001131 1 43 43 1 1 1 BMET001131 H93 H 1 1.4703 1 bmse001131 1 44 44 1 1 1 BMET001131 H94 H 1 1.4703 1 bmse001131 1 45 45 1 1 1 BMET001131 H75 H 1 1.6103 1 bmse001131 1 46 46 1 1 1 BMET001131 H76 H 1 1.6103 1 bmse001131 1 47 47 1 1 1 BMET001131 H77 H 1 1.6103 1 bmse001131 1 48 48 1 1 1 BMET001131 H78 H 1 1.6103 1 bmse001131 1 49 49 1 1 1 BMET001131 H85 H 1 2.0175 1 bmse001131 1 50 50 1 1 1 BMET001131 H86 H 1 2.0175 1 bmse001131 1 51 51 1 1 1 BMET001131 H87 H 1 2.0175 1 bmse001131 1 52 52 1 1 1 BMET001131 H88 H 1 2.0175 1 bmse001131 1 53 53 1 1 1 BMET001131 H66 H 1 1.0275 1 bmse001131 1 54 54 1 1 1 BMET001131 H67 H 1 1.0275 1 bmse001131 1 55 55 1 1 1 BMET001131 H65 H 1 1.0275 1 bmse001131 1 56 56 1 1 1 BMET001131 H68 H 1 1.0275 1 bmse001131 1 57 57 1 1 1 BMET001131 H70 H 1 1.0275 1 bmse001131 1 58 58 1 1 1 BMET001131 H69 H 1 1.0275 1 bmse001131 1 59 59 1 1 1 BMET001131 H59 H 1 1.0275 1 bmse001131 1 60 60 1 1 1 BMET001131 H61 H 1 1.0275 1 bmse001131 1 61 61 1 1 1 BMET001131 H60 H 1 1.0275 1 bmse001131 1 62 62 1 1 1 BMET001131 H63 H 1 1.0275 1 bmse001131 1 63 63 1 1 1 BMET001131 H62 H 1 1.0275 1 bmse001131 1 64 64 1 1 1 BMET001131 H64 H 1 1.0275 1 bmse001131 1 65 65 1 1 1 BMET001131 H92 H 1 6.1509 4 bmse001131 1 66 66 1 1 1 BMET001131 H91 H 1 6.1539 4 bmse001131 1 67 67 1 1 1 BMET001131 H58 H 1 1.6103 1 bmse001131 1 68 68 1 1 1 BMET001131 H56 H 1 1.6103 1 bmse001131 1 69 69 1 1 1 BMET001131 H57 H 1 1.6103 1 bmse001131 1 70 70 1 1 1 BMET001131 H54 H 1 1.6103 1 bmse001131 1 71 71 1 1 1 BMET001131 H53 H 1 1.6103 1 bmse001131 1 72 72 1 1 1 BMET001131 H55 H 1 1.6103 1 bmse001131 1 73 73 1 1 1 BMET001131 H90 H 1 6.1586 4 bmse001131 1 74 74 1 1 1 BMET001131 H89 H 1 6.2478 4 bmse001131 1 75 75 1 1 1 BMET001131 H52 H 1 1.973 1 bmse001131 1 76 76 1 1 1 BMET001131 H50 H 1 1.973 1 bmse001131 1 77 77 1 1 1 BMET001131 H51 H 1 1.973 1 bmse001131 1 78 78 1 1 1 BMET001131 H49 H 1 1.973 1 bmse001131 1 79 79 1 1 1 BMET001131 H48 H 1 1.973 1 bmse001131 1 80 80 1 1 1 BMET001131 H47 H 1 1.973 1 bmse001131 1 81 81 1 1 1 BMET001131 H83 H 1 6.3555 4 bmse001131 1 82 82 1 1 1 BMET001131 H84 H 1 6.6264 4 bmse001131 1 83 83 1 1 1 BMET001131 H74 H 1 6.6506 4 bmse001131 1 84 84 1 1 1 BMET001131 H73 H 1 6.1509 4 bmse001131 1 85 85 1 1 1 BMET001131 H81 H 1 6.1509 4 bmse001131 1 86 86 1 1 1 BMET001131 H82 H 1 6.1509 4 bmse001131 1 87 87 1 1 1 BMET001131 H43 H 1 1.973 1 bmse001131 1 88 88 1 1 1 BMET001131 H41 H 1 1.973 1 bmse001131 1 89 89 1 1 1 BMET001131 H42 H 1 1.973 1 bmse001131 1 90 90 1 1 1 BMET001131 H46 H 1 1.973 1 bmse001131 1 91 91 1 1 1 BMET001131 H45 H 1 1.973 1 bmse001131 1 92 92 1 1 1 BMET001131 H44 H 1 1.973 1 bmse001131 1 93 93 1 1 1 BMET001131 H80 H 1 6.1509 4 bmse001131 1 94 94 1 1 1 BMET001131 H79 H 1 6.1509 4 bmse001131 1 95 95 1 1 1 BMET001131 H72 H 1 6.1509 4 bmse001131 1 96 96 1 1 1 BMET001131 H71 H 1 6.1509 4 bmse001131 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 17 bmse001131 1 1 18 bmse001131 1 1 21 bmse001131 1 1 22 bmse001131 1 1 27 bmse001131 1 1 28 bmse001131 1 1 29 bmse001131 1 1 30 bmse001131 1 1 31 bmse001131 1 1 32 bmse001131 1 1 37 bmse001131 1 1 38 bmse001131 1 1 39 bmse001131 1 1 40 bmse001131 1 2 23 bmse001131 1 2 24 bmse001131 1 2 33 bmse001131 1 2 34 bmse001131 1 3 25 bmse001131 1 3 26 bmse001131 1 3 35 bmse001131 1 3 36 bmse001131 1 4 65 bmse001131 1 4 66 bmse001131 1 4 73 bmse001131 1 4 74 bmse001131 1 4 81 bmse001131 1 4 82 bmse001131 1 4 83 bmse001131 1 4 84 bmse001131 1 4 85 bmse001131 1 4 86 bmse001131 1 4 93 bmse001131 1 4 94 bmse001131 1 4 95 bmse001131 1 4 96 bmse001131 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 bmse001131 _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 bmse001131 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 bmse001131 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001131 1 2 bmse001131 1 3 bmse001131 1 4 bmse001131 1 5 bmse001131 1 6 bmse001131 1 7 bmse001131 1 8 bmse001131 1 9 bmse001131 1 10 bmse001131 1 11 bmse001131 1 12 bmse001131 1 13 bmse001131 1 14 bmse001131 1 15 bmse001131 1 16 bmse001131 1 17 bmse001131 1 18 bmse001131 1 19 bmse001131 1 20 bmse001131 1 21 bmse001131 1 22 bmse001131 1 23 bmse001131 1 24 bmse001131 1 25 bmse001131 1 26 bmse001131 1 27 bmse001131 1 28 bmse001131 1 29 bmse001131 1 30 bmse001131 1 31 bmse001131 1 32 bmse001131 1 33 bmse001131 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.39 'relative height' bmse001131 1 2 0.48 'relative height' bmse001131 1 3 0.58 'relative height' bmse001131 1 4 0.73 'relative height' bmse001131 1 5 0.52 'relative height' bmse001131 1 6 0.95 'relative height' bmse001131 1 7 0.86 'relative height' bmse001131 1 8 0.71 'relative height' bmse001131 1 9 0.38 'relative height' bmse001131 1 10 0.35 'relative height' bmse001131 1 11 0.36 'relative height' bmse001131 1 12 1.49 'relative height' bmse001131 1 13 2.03 'relative height' bmse001131 1 14 0.39 'relative height' bmse001131 1 15 0.65 'relative height' bmse001131 1 16 1.31 'relative height' bmse001131 1 17 0.72 'relative height' bmse001131 1 18 10.01 'relative height' bmse001131 1 19 5.07 'relative height' bmse001131 1 20 0.71 'relative height' bmse001131 1 21 0.65 'relative height' bmse001131 1 22 0.94 'relative height' bmse001131 1 23 0.66 'relative height' bmse001131 1 24 0.86 'relative height' bmse001131 1 25 0.33 'relative height' bmse001131 1 26 0.36 'relative height' bmse001131 1 27 1.29 'relative height' bmse001131 1 28 0.93 'relative height' bmse001131 1 29 0.98 'relative height' bmse001131 1 30 0.83 'relative height' bmse001131 1 31 0.90 'relative height' bmse001131 1 32 0.39 'relative height' bmse001131 1 33 15.00 'relative height' bmse001131 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 6.6727 bmse001131 1 2 1 6.6498 bmse001131 1 3 1 6.6426 bmse001131 1 4 1 6.6394 bmse001131 1 5 1 6.6333 bmse001131 1 6 1 6.6177 bmse001131 1 7 1 6.3679 bmse001131 1 8 1 6.3380 bmse001131 1 9 1 6.2580 bmse001131 1 10 1 6.2423 bmse001131 1 11 1 6.2382 bmse001131 1 12 1 6.1587 bmse001131 1 13 1 6.1439 bmse001131 1 14 1 6.1119 bmse001131 1 15 1 2.0304 bmse001131 1 16 1 2.0181 bmse001131 1 17 1 2.0056 bmse001131 1 18 1 1.9706 bmse001131 1 19 1 1.7178 bmse001131 1 20 1 1.6246 bmse001131 1 21 1 1.6181 bmse001131 1 22 1 1.6127 bmse001131 1 23 1 1.6059 bmse001131 1 24 1 1.6005 bmse001131 1 25 1 1.5933 bmse001131 1 26 1 1.5880 bmse001131 1 27 1 1.4767 bmse001131 1 28 1 1.4713 bmse001131 1 29 1 1.4645 bmse001131 1 30 1 1.4595 bmse001131 1 31 1 1.4530 bmse001131 1 32 1 1.0410 bmse001131 1 33 1 1.0279 bmse001131 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 bmse001131 _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' 248.61 ppm bmse001131 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 bmse001131 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001131 3 2 bmse001131 3 3 bmse001131 3 4 bmse001131 3 5 bmse001131 3 6 bmse001131 3 7 bmse001131 3 8 bmse001131 3 9 bmse001131 3 10 bmse001131 3 11 bmse001131 3 12 bmse001131 3 13 bmse001131 3 14 bmse001131 3 15 bmse001131 3 16 bmse001131 3 17 bmse001131 3 18 bmse001131 3 19 bmse001131 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 3.49 'relative height' bmse001131 3 2 4.14 'relative height' bmse001131 3 3 3.36 'relative height' bmse001131 3 4 4.42 'relative height' bmse001131 3 5 2.38 'relative height' bmse001131 3 6 3.88 'relative height' bmse001131 3 7 3.63 'relative height' bmse001131 3 8 3.63 'relative height' bmse001131 3 9 4.13 'relative height' bmse001131 3 10 3.91 'relative height' bmse001131 3 11 3.08 'relative height' bmse001131 3 12 4.53 'relative height' bmse001131 3 13 5.13 'relative height' bmse001131 3 14 5.60 'relative height' bmse001131 3 15 7.51 'relative height' bmse001131 3 16 3.09 'relative height' bmse001131 3 17 3.14 'relative height' bmse001131 3 18 3.13 'relative height' bmse001131 3 19 7.37 'relative height' bmse001131 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 1 137.8952 bmse001131 3 2 1 137.7734 bmse001131 3 3 1 137.2279 bmse001131 3 4 1 136.4686 bmse001131 3 5 1 136.0129 bmse001131 3 6 1 132.4314 bmse001131 3 7 1 130.8463 bmse001131 3 8 1 129.9804 bmse001131 3 9 1 129.3812 bmse001131 3 10 1 126.6273 bmse001131 3 11 1 125.0193 bmse001131 3 12 1 39.6168 bmse001131 3 13 1 34.2685 bmse001131 3 14 1 33.1072 bmse001131 3 15 1 28.9765 bmse001131 3 16 1 21.7913 bmse001131 3 17 1 19.2539 bmse001131 3 18 1 12.8253 bmse001131 3 19 1 12.7717 bmse001131 3 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 8 137.8952 1 8 1 1 1 BMET001131 C38 bmse001131 3 12 1 4 39.6168 1 4 1 1 1 BMET001131 C29 bmse001131 3 13 1 2 34.2685 1 2 1 1 1 BMET001131 C40 bmse001131 3 14 1 10 33.1072 1 10 1 1 1 BMET001131 C24 bmse001131 3 15 1 14 28.9765 1 14 1 1 1 BMET001131 C10 bmse001131 3 17 1 6 19.2539 1 6 1 1 1 BMET001131 C16 bmse001131 3 9 1 12 129.3812 1 12 1 1 1 BMET001131 C35 bmse001131 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 bmse001131 _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 bmse001131 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 bmse001131 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001131 4 2 bmse001131 4 3 bmse001131 4 4 bmse001131 4 5 bmse001131 4 6 bmse001131 4 7 bmse001131 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 9.69 'relative height' bmse001131 4 2 10.07 'relative height' bmse001131 4 3 12.22 'relative height' bmse001131 4 4 10.25 'relative height' bmse001131 4 5 13.24 'relative height' bmse001131 4 6 10.27 'relative height' bmse001131 4 7 15.00 'relative height' bmse001131 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 1 137.7730 bmse001131 4 2 1 137.2304 bmse001131 4 3 1 132.4276 bmse001131 4 4 1 130.8465 bmse001131 4 5 1 129.9772 bmse001131 4 6 1 126.6301 bmse001131 4 7 1 125.0197 bmse001131 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 bmse001131 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 160.40 ppm bmse001131 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 bmse001131 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001131 5 2 bmse001131 5 3 bmse001131 5 4 bmse001131 5 5 bmse001131 5 6 bmse001131 5 7 bmse001131 5 8 bmse001131 5 9 bmse001131 5 10 bmse001131 5 11 bmse001131 5 12 bmse001131 5 13 bmse001131 5 14 bmse001131 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 6.66 'relative height' bmse001131 5 2 8.26 'relative height' bmse001131 5 3 6.28 'relative height' bmse001131 5 4 7.14 'relative height' bmse001131 5 5 6.79 'relative height' bmse001131 5 6 5.74 'relative height' bmse001131 5 7 7.52 'relative height' bmse001131 5 8 -9.01 'relative height' bmse001131 5 9 -7.94 'relative height' bmse001131 5 10 15.00 'relative height' bmse001131 5 11 7.84 'relative height' bmse001131 5 12 -7.33 'relative height' bmse001131 5 13 12.48 'relative height' bmse001131 5 14 6.08 'relative height' bmse001131 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 1 137.7723 bmse001131 5 2 1 137.2295 bmse001131 5 3 1 132.4292 bmse001131 5 4 1 130.8468 bmse001131 5 5 1 129.9791 bmse001131 5 6 1 126.6280 bmse001131 5 7 1 125.0205 bmse001131 5 8 1 39.6155 bmse001131 5 9 1 33.1060 bmse001131 5 10 1 28.9748 bmse001131 5 11 1 21.7913 bmse001131 5 12 1 19.2554 bmse001131 5 13 1 12.8284 bmse001131 5 14 1 12.7708 bmse001131 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 bmse001131 _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 bmse001131 6 2 H 1 'Full H' 12.99 ppm bmse001131 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 bmse001131 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001131 6 2 bmse001131 6 3 bmse001131 6 4 bmse001131 6 5 bmse001131 6 6 bmse001131 6 7 bmse001131 6 8 bmse001131 6 9 bmse001131 6 10 bmse001131 6 11 bmse001131 6 12 bmse001131 6 13 bmse001131 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 146743.53 'absolute height' bmse001131 6 2 88860.74 'absolute height' bmse001131 6 3 190665.69 'absolute height' bmse001131 6 4 157353.98 'absolute height' bmse001131 6 5 171917.20 'absolute height' bmse001131 6 6 165909.25 'absolute height' bmse001131 6 7 113873.58 'absolute height' bmse001131 6 8 348322.95 'absolute height' bmse001131 6 9 424146.45 'absolute height' bmse001131 6 10 1422031.08 'absolute height' bmse001131 6 11 574949.13 'absolute height' bmse001131 6 12 304913.96 'absolute height' bmse001131 6 13 918096.94 'absolute height' bmse001131 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 1 137.8285 bmse001131 6 1 2 6.1586 bmse001131 6 2 1 137.0987 bmse001131 6 2 2 6.3555 bmse001131 6 3 1 132.2496 bmse001131 6 3 2 6.2478 bmse001131 6 4 1 130.7491 bmse001131 6 4 2 6.1539 bmse001131 6 5 1 129.9389 bmse001131 6 5 2 6.6264 bmse001131 6 6 1 126.4878 bmse001131 6 6 2 6.1509 bmse001131 6 7 1 125.0774 bmse001131 6 7 2 6.6506 bmse001131 6 8 1 39.5810 bmse001131 6 8 2 1.4703 bmse001131 6 9 1 33.0042 bmse001131 6 9 2 2.0175 bmse001131 6 10 1 28.8136 bmse001131 6 10 2 1.0275 bmse001131 6 11 1 21.7799 bmse001131 6 11 2 1.7183 bmse001131 6 12 1 19.1605 bmse001131 6 12 2 1.6103 bmse001131 6 13 1 12.8060 bmse001131 6 13 2 1.9730 bmse001131 6 stop_ save_