data_bmse001115 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001115 _Entry.Title ; 2-[2,3-di(hexanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium ; _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/BMSE001115 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. . . bmse001115 2 Lawrence Clos L. J. II bmse001115 3 Christopher Stancic C. . . bmse001115 4 Mark Anderson M. E. . bmse001115 5 John Markley J. L. . bmse001115 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 bmse001115 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001115 spectral_peak_list 5 bmse001115 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 20 bmse001115 '1H chemical shifts' 40 bmse001115 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2016-02-17 . original BMRB . bmse001115 2 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001115 3 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001115 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001115 _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. bmse001115 1 2 Tanya Barrett T. . bmse001115 1 3 Dennis Benson D. A. bmse001115 1 4 Stephen Bryant S. H. bmse001115 1 5 Kathi Canese K. . bmse001115 1 6 Vyacheslav Chetvenin V. . bmse001115 1 7 Deanna Church D. M. bmse001115 1 8 Michael DiCuccio M. . bmse001115 1 9 Ron Edgar R. . bmse001115 1 10 Scott Federhen S. . bmse001115 1 11 Lewis Geer L. Y. bmse001115 1 13 Yuri Kapustin Y. . bmse001115 1 14 Oleg Khovayko O. . bmse001115 1 15 David Landsman D. . bmse001115 1 16 David Lipman D. J. bmse001115 1 17 Thomas Madden T. L. bmse001115 1 18 Donna Maglott D. R. bmse001115 1 19 James Ostell J. . bmse001115 1 20 Vadim Miller V. . bmse001115 1 21 Kim Pruitt K. D. bmse001115 1 22 Gregory Schuler G. D. bmse001115 1 23 Edwin Sequeira E. . bmse001115 1 24 Steven Sherry S. T. bmse001115 1 25 Karl Sirotkin K. . bmse001115 1 26 Alexandre Souvorov A. . bmse001115 1 27 Grigory Starchenko G. . bmse001115 1 28 Roman Tatusov R. L. bmse001115 1 29 Tatiana Tatusova T. A. bmse001115 1 30 Lukas Wagner L. . bmse001115 1 31 Eugene Yaschenko E. . bmse001115 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001115 _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 bmse001115 2 2 M Jofre M. F. . bmse001115 2 3 James Ellinger J. J. . bmse001115 2 4 William Westler W. M. . bmse001115 2 5 John Markley J. L. . bmse001115 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001115 _Assembly.ID 1 _Assembly.Name 2-[2,3-di(hexanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium _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 2-[2,3-di(hexanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium 1 $entity_1 yes native no no bmse001115 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 BMET001115 P30 P bmse001115 1 2 1 1 1 1 BMET001115 O27 O bmse001115 1 3 1 1 1 1 BMET001115 O28 O bmse001115 1 4 1 1 1 1 BMET001115 O29 O bmse001115 1 5 1 1 1 1 BMET001115 O26 O bmse001115 1 6 1 1 1 1 BMET001115 O24 O bmse001115 1 7 1 1 1 1 BMET001115 O25 O bmse001115 1 8 1 1 1 1 BMET001115 O23 O bmse001115 1 9 1 1 1 1 BMET001115 O22 O bmse001115 1 10 1 1 1 1 BMET001115 N21 N bmse001115 1 11 1 1 1 1 BMET001115 C14 C bmse001115 1 12 1 1 1 1 BMET001115 C3 C bmse001115 1 13 1 1 1 1 BMET001115 C4 C bmse001115 1 14 1 1 1 1 BMET001115 C5 C bmse001115 1 15 1 1 1 1 BMET001115 C15 C bmse001115 1 16 1 1 1 1 BMET001115 C18 C bmse001115 1 17 1 1 1 1 BMET001115 C17 C bmse001115 1 18 1 1 1 1 BMET001115 C16 C bmse001115 1 19 1 1 1 1 BMET001115 C11 C bmse001115 1 20 1 1 1 1 BMET001115 C9 C bmse001115 1 21 1 1 1 1 BMET001115 C13 C bmse001115 1 22 1 1 1 1 BMET001115 C10 C bmse001115 1 23 1 1 1 1 BMET001115 C8 C bmse001115 1 24 1 1 1 1 BMET001115 C12 C bmse001115 1 25 1 1 1 1 BMET001115 C7 C bmse001115 1 26 1 1 1 1 BMET001115 C20 C bmse001115 1 27 1 1 1 1 BMET001115 C6 C bmse001115 1 28 1 1 1 1 BMET001115 C19 C bmse001115 1 29 1 1 1 1 BMET001115 C2 C bmse001115 1 30 1 1 1 1 BMET001115 C1 C bmse001115 1 31 1 1 1 1 BMET001115 H71 H bmse001115 1 32 1 1 1 1 BMET001115 H62 H bmse001115 1 33 1 1 1 1 BMET001115 H63 H bmse001115 1 34 1 1 1 1 BMET001115 H39 H bmse001115 1 35 1 1 1 1 BMET001115 H38 H bmse001115 1 36 1 1 1 1 BMET001115 H37 H bmse001115 1 37 1 1 1 1 BMET001115 H42 H bmse001115 1 38 1 1 1 1 BMET001115 H40 H bmse001115 1 39 1 1 1 1 BMET001115 H41 H bmse001115 1 40 1 1 1 1 BMET001115 H44 H bmse001115 1 41 1 1 1 1 BMET001115 H45 H bmse001115 1 42 1 1 1 1 BMET001115 H43 H bmse001115 1 43 1 1 1 1 BMET001115 H64 H bmse001115 1 44 1 1 1 1 BMET001115 H65 H bmse001115 1 45 1 1 1 1 BMET001115 H70 H bmse001115 1 46 1 1 1 1 BMET001115 H68 H bmse001115 1 47 1 1 1 1 BMET001115 H69 H bmse001115 1 48 1 1 1 1 BMET001115 H66 H bmse001115 1 49 1 1 1 1 BMET001115 H67 H bmse001115 1 50 1 1 1 1 BMET001115 H56 H bmse001115 1 51 1 1 1 1 BMET001115 H57 H bmse001115 1 52 1 1 1 1 BMET001115 H52 H bmse001115 1 53 1 1 1 1 BMET001115 H53 H bmse001115 1 54 1 1 1 1 BMET001115 H60 H bmse001115 1 55 1 1 1 1 BMET001115 H61 H bmse001115 1 56 1 1 1 1 BMET001115 H54 H bmse001115 1 57 1 1 1 1 BMET001115 H55 H bmse001115 1 58 1 1 1 1 BMET001115 H50 H bmse001115 1 59 1 1 1 1 BMET001115 H51 H bmse001115 1 60 1 1 1 1 BMET001115 H58 H bmse001115 1 61 1 1 1 1 BMET001115 H59 H bmse001115 1 62 1 1 1 1 BMET001115 H48 H bmse001115 1 63 1 1 1 1 BMET001115 H49 H bmse001115 1 64 1 1 1 1 BMET001115 H46 H bmse001115 1 65 1 1 1 1 BMET001115 H47 H bmse001115 1 66 1 1 1 1 BMET001115 H34 H bmse001115 1 67 1 1 1 1 BMET001115 H36 H bmse001115 1 68 1 1 1 1 BMET001115 H35 H bmse001115 1 69 1 1 1 1 BMET001115 H33 H bmse001115 1 70 1 1 1 1 BMET001115 H31 H bmse001115 1 71 1 1 1 1 BMET001115 H32 H bmse001115 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001115 _Entity.ID 1 _Entity.Name 2-[2,3-di(hexanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium _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 BMET001115 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 454.515201000001 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 BMET001115 $chem_comp_1 bmse001115 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 bmse001115 _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 bmse001115 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 bmse001115 _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' bmse001115 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 bmse001115 _Chem_comp.ID BMET001115 _Chem_comp.Provenance BMRB _Chem_comp.Name 2-[2,3-di(hexanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001115 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 71 _Chem_comp.Number_atoms_nh 30 _Chem_comp.InChI_code InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/p+1/t18-/m0/s1 _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C20H41NO8P+ _Chem_comp.Formula_weight 454.515201000001 _Chem_comp.Formula_mono_iso_wt_nat 454.256978907001 _Chem_comp.Formula_mono_iso_wt_13C 474.324075667001 _Chem_comp.Formula_mono_iso_wt_15N 455.254013800001 _Chem_comp.Formula_mono_iso_wt_13C_15N 475.321110560001 _Chem_comp.Image_file_name bmse001115.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001115.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 1,2-Dihexanoyl-sn-glycero-3-phosphocholine name bmse001115 BMET001115 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 CCCCCC(=O)OC(COP(=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCC SMILES OpenBabel 2.3.2 bmse001115 BMET001115 CCCCCC(=O)OC(COP(=O)(OCC[N+](C)(C)C)O)COC(=O)CCCCC SMILES_CANONICAL OpenBabel 2.3.2 bmse001115 BMET001115 CCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001115 BMET001115 CCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC SMILES_CANONICAL RDKit 2015.09.2 bmse001115 BMET001115 CCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001115 BMET001115 CCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC SMILES_ISOMERIC RDKit 2015.09.2 bmse001115 BMET001115 DVZARZBAWHITHR-UHFFFAOYSA-O INCHI_KEY OpenBabel 2.3.2 bmse001115 BMET001115 DVZARZBAWHITHR-UHFFFAOYSA-O INCHI_KEY PUBCHEM_IUPAC na bmse001115 BMET001115 DVZARZBAWHITHR-UHFFFAOYSA-O INCHI_KEY RDKit 2015.09.2 bmse001115 BMET001115 InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/p+1 INCHI OpenBabel 2.3.2 bmse001115 BMET001115 InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/p+1 INCHI PUBCHEM_IUPAC na bmse001115 BMET001115 InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/p+1 INCHI RDKit 2015.09.2 bmse001115 BMET001115 P(OCC[N+](C)(C)C)(OCC(OC(=O)CCCCC)COC(=O)CCCCC)(O)=O SMILES RDKit 2015.09.2 bmse001115 BMET001115 InChI=1S/C20H40NO8P/c1-6-8-10-12-19(22)26-16-18(29-20(23)13-11-9-7-2)17-28-30(24,25)27-15-14-21(3,4)5/h18H,6-17H2,1-5H3/p+1/t18-/m0/s1 INCHI ALATIS 1.0 bmse001115 BMET001115 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 2-[2,3-bis(1-oxohexoxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylammonium PUBCHEM_IUPAC_CAS_NAME na na bmse001115 BMET001115 2-[2,3-di(hexanoyloxy)propoxy-hydroxy-phosphoryl]oxyethyl-trimethyl-ammonium PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001115 BMET001115 2-[2,3-di(hexanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium PUBCHEM_IUPAC_NAME na na bmse001115 BMET001115 2-[2,3-di(hexanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001115 BMET001115 2-[2,3-di(hexanoyloxy)propoxy-oxidanyl-phosphoryl]oxyethyl-trimethyl-azanium PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001115 BMET001115 2-[2,3-dicaproyloxypropoxy(hydroxy)phosphoryl]oxyethyl-trimethyl-ammonium PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001115 BMET001115 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 P30 P N 0 no 6.3301 -2.817 1 bmse001115 BMET001115 O27 O N 0 no 5.4641 -3.317 2 bmse001115 BMET001115 O28 O N 0 no 7.1962 -2.317 3 bmse001115 BMET001115 O29 O N 0 no 9.7942 -2.817 4 bmse001115 BMET001115 O26 O N 0 no 9.7942 -0.817 5 bmse001115 BMET001115 O24 O N 0 no 5.8301 -1.951 6 bmse001115 BMET001115 O25 O N 0 no 6.8301 -3.683 7 bmse001115 BMET001115 O23 O N 0 no 10.6603 -1.317 8 bmse001115 BMET001115 O22 O N 0 no 8.9282 0.683 9 bmse001115 BMET001115 N21 N N 1 no 2.866 -2.817 10 bmse001115 BMET001115 C14 C N 0 no 3.732 -3.317 11 bmse001115 BMET001115 C3 C N 0 no 2.0 -2.317 12 bmse001115 BMET001115 C4 C N 0 no 2.366 -3.683 13 bmse001115 BMET001115 C5 C N 0 no 3.366 -1.951 14 bmse001115 BMET001115 C15 C N 0 no 4.5981 -2.817 15 bmse001115 BMET001115 C18 C N 0 no 8.9282 -2.317 16 bmse001115 BMET001115 C17 C N 0 no 8.0622 -2.817 17 bmse001115 BMET001115 C16 C N 0 no 8.9282 -1.317 18 bmse001115 BMET001115 C11 C N 0 no 12.3923 -2.317 19 bmse001115 BMET001115 C9 C N 0 no 13.2583 -2.817 20 bmse001115 BMET001115 C13 C N 0 no 11.5263 -2.817 21 bmse001115 BMET001115 C10 C N 0 no 10.6603 1.683 22 bmse001115 BMET001115 C8 C N 0 no 11.5263 2.183 23 bmse001115 BMET001115 C12 C N 0 no 10.6603 0.683 24 bmse001115 BMET001115 C7 C N 0 no 14.1244 -2.317 25 bmse001115 BMET001115 C20 C N 0 no 10.6603 -2.317 26 bmse001115 BMET001115 C6 C N 0 no 11.5263 3.183 27 bmse001115 BMET001115 C19 C N 0 no 9.7942 0.183 28 bmse001115 BMET001115 C2 C N 0 no 14.9904 -2.817 29 bmse001115 BMET001115 C1 C N 0 no 12.3923 3.683 30 bmse001115 BMET001115 H71 H N 0 no 3.3335 -3.7919 31 bmse001115 BMET001115 H62 H N 0 no 4.1306 -3.7919 32 bmse001115 BMET001115 H63 H N 0 no 2.31 -1.78 33 bmse001115 BMET001115 H39 H N 0 no 1.4631 -2.007 34 bmse001115 BMET001115 H38 H N 0 no 1.69 -2.8539 35 bmse001115 BMET001115 H37 H N 0 no 1.8291 -3.373 36 bmse001115 BMET001115 H42 H N 0 no 2.056 -4.22 37 bmse001115 BMET001115 H40 H N 0 no 2.903 -3.993 38 bmse001115 BMET001115 H41 H N 0 no 3.903 -2.261 39 bmse001115 BMET001115 H44 H N 0 no 3.676 -1.414 40 bmse001115 BMET001115 H45 H N 0 no 2.8291 -1.641 41 bmse001115 BMET001115 H43 H N 0 no 4.9966 -2.342 42 bmse001115 BMET001115 H64 H N 0 no 4.1996 -2.342 43 bmse001115 BMET001115 H65 H N 0 no 9.4651 -2.007 44 bmse001115 BMET001115 H70 H N 0 no 7.6636 -3.2919 45 bmse001115 BMET001115 H68 H N 0 no 8.4607 -3.2919 46 bmse001115 BMET001115 H69 H N 0 no 8.7162 -0.7344 47 bmse001115 BMET001115 H66 H N 0 no 8.3176 -1.4246 48 bmse001115 BMET001115 H67 H N 0 no 12.7908 -1.842 49 bmse001115 BMET001115 H56 H N 0 no 11.9938 -1.842 50 bmse001115 BMET001115 H57 H N 0 no 12.8598 -3.2919 51 bmse001115 BMET001115 H52 H N 0 no 13.6569 -3.2919 52 bmse001115 BMET001115 H53 H N 0 no 11.1278 -3.2919 53 bmse001115 BMET001115 H60 H N 0 no 11.9248 -3.2919 54 bmse001115 BMET001115 H61 H N 0 no 10.4482 2.2656 55 bmse001115 BMET001115 H54 H N 0 no 10.0497 1.5754 56 bmse001115 BMET001115 H55 H N 0 no 11.7383 1.6004 57 bmse001115 BMET001115 H50 H N 0 no 12.1369 2.2907 58 bmse001115 BMET001115 H51 H N 0 no 10.8723 0.1004 59 bmse001115 BMET001115 H58 H N 0 no 11.2708 0.7907 60 bmse001115 BMET001115 H59 H N 0 no 14.5229 -1.842 61 bmse001115 BMET001115 H48 H N 0 no 13.7258 -1.842 62 bmse001115 BMET001115 H49 H N 0 no 11.3142 3.7656 63 bmse001115 BMET001115 H46 H N 0 no 10.9157 3.0753 64 bmse001115 BMET001115 H47 H N 0 no 6.1401 -1.414 65 bmse001115 BMET001115 H34 H N 0 no 14.6804 -3.3539 66 bmse001115 BMET001115 H36 H N 0 no 15.5273 -3.127 67 bmse001115 BMET001115 H35 H N 0 no 15.3004 -2.28 68 bmse001115 BMET001115 H33 H N 0 no 12.7023 3.1461 69 bmse001115 BMET001115 H31 H N 0 no 12.9292 3.993 70 bmse001115 BMET001115 H32 H N 0 no 12.0823 4.22 71 bmse001115 BMET001115 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 P30 O27 no N 1 bmse001115 BMET001115 2 covalent SING P30 O28 no N 2 bmse001115 BMET001115 3 covalent SING P30 O24 no N 3 bmse001115 BMET001115 4 covalent DOUB P30 O25 no N 4 bmse001115 BMET001115 5 covalent SING O27 C15 no N 5 bmse001115 BMET001115 6 covalent SING O28 C17 no N 6 bmse001115 BMET001115 7 covalent SING O29 C18 no N 7 bmse001115 BMET001115 8 ester SING O29 C20 no N 8 bmse001115 BMET001115 9 covalent SING O26 C16 no N 9 bmse001115 BMET001115 10 ester SING O26 C19 no N 10 bmse001115 BMET001115 11 covalent SING O24 H47 no N 11 bmse001115 BMET001115 12 carbonyl DOUB O23 C20 no N 12 bmse001115 BMET001115 13 carbonyl DOUB O22 C19 no N 13 bmse001115 BMET001115 14 covalent SING N21 C14 no N 14 bmse001115 BMET001115 15 covalent SING N21 C3 no N 15 bmse001115 BMET001115 16 covalent SING N21 C4 no N 16 bmse001115 BMET001115 17 covalent SING N21 C5 no N 17 bmse001115 BMET001115 18 covalent SING C14 C15 no N 18 bmse001115 BMET001115 19 covalent SING C14 H71 no N 19 bmse001115 BMET001115 20 covalent SING C14 H62 no N 20 bmse001115 BMET001115 21 covalent SING C3 H63 no N 21 bmse001115 BMET001115 22 covalent SING C3 H39 no N 22 bmse001115 BMET001115 23 covalent SING C3 H38 no N 23 bmse001115 BMET001115 24 covalent SING C4 H37 no N 24 bmse001115 BMET001115 25 covalent SING C4 H42 no N 25 bmse001115 BMET001115 26 covalent SING C4 H40 no N 26 bmse001115 BMET001115 27 covalent SING C5 H41 no N 27 bmse001115 BMET001115 28 covalent SING C5 H44 no N 28 bmse001115 BMET001115 29 covalent SING C5 H45 no N 29 bmse001115 BMET001115 30 covalent SING C15 H43 no N 30 bmse001115 BMET001115 31 covalent SING C15 H64 no N 31 bmse001115 BMET001115 32 covalent SING C18 C17 no N 32 bmse001115 BMET001115 33 covalent SING C18 C16 no N 33 bmse001115 BMET001115 34 covalent SING C18 H65 no N 34 bmse001115 BMET001115 35 covalent SING C17 H70 no N 35 bmse001115 BMET001115 36 covalent SING C17 H68 no N 36 bmse001115 BMET001115 37 covalent SING C16 H69 no N 37 bmse001115 BMET001115 38 covalent SING C16 H66 no N 38 bmse001115 BMET001115 39 covalent SING C11 C9 no N 39 bmse001115 BMET001115 40 covalent SING C11 C13 no N 40 bmse001115 BMET001115 41 covalent SING C11 H67 no N 41 bmse001115 BMET001115 42 covalent SING C11 H56 no N 42 bmse001115 BMET001115 43 covalent SING C9 C7 no N 43 bmse001115 BMET001115 44 covalent SING C9 H57 no N 44 bmse001115 BMET001115 45 covalent SING C9 H52 no N 45 bmse001115 BMET001115 46 covalent SING C13 C20 no N 46 bmse001115 BMET001115 47 covalent SING C13 H53 no N 47 bmse001115 BMET001115 48 covalent SING C13 H60 no N 48 bmse001115 BMET001115 49 covalent SING C10 C8 no N 49 bmse001115 BMET001115 50 covalent SING C10 C12 no N 50 bmse001115 BMET001115 51 covalent SING C10 H61 no N 51 bmse001115 BMET001115 52 covalent SING C10 H54 no N 52 bmse001115 BMET001115 53 covalent SING C8 C6 no N 53 bmse001115 BMET001115 54 covalent SING C8 H55 no N 54 bmse001115 BMET001115 55 covalent SING C8 H50 no N 55 bmse001115 BMET001115 56 covalent SING C12 C19 no N 56 bmse001115 BMET001115 57 covalent SING C12 H51 no N 57 bmse001115 BMET001115 58 covalent SING C12 H58 no N 58 bmse001115 BMET001115 59 covalent SING C7 C2 no N 59 bmse001115 BMET001115 60 covalent SING C7 H59 no N 60 bmse001115 BMET001115 61 covalent SING C7 H48 no N 61 bmse001115 BMET001115 62 covalent SING C6 C1 no N 62 bmse001115 BMET001115 63 covalent SING C6 H49 no N 63 bmse001115 BMET001115 64 covalent SING C6 H46 no N 64 bmse001115 BMET001115 65 covalent SING C2 H34 no N 65 bmse001115 BMET001115 66 covalent SING C2 H36 no N 66 bmse001115 BMET001115 67 covalent SING C2 H35 no N 67 bmse001115 BMET001115 68 covalent SING C1 H33 no N 68 bmse001115 BMET001115 69 covalent SING C1 H31 no N 69 bmse001115 BMET001115 70 covalent SING C1 H32 no N 70 bmse001115 BMET001115 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID yes PubChem 124161 cid bmse001115 BMET001115 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 bmse001115 BMET001115 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001115 _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 2-[2,3-di(hexanoyloxy)propoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 1,2-Dihexanoyl-sn-glycero-3-phosphocholine 'P4148 Sigma' bmse001115 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001115 1 3 TMS . . . . . reference 0.05 % . . . bmse001115 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 bmse001115 _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 bmse001115 1 temperature 298 0.1 K bmse001115 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001115 _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 bmse001115 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001115 1 'data analysis' bmse001115 1 'peak picking' bmse001115 1 processing bmse001115 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001115 _Software.ID 2 _Software.Name NMRbot _Software.Version 20131115 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001115 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001115 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001115 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 bmse001115 _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 bmse001115 _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 bmse001115 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001115 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001115 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001115 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001115 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001115 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001115 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001115 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001115 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001115 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' bmse001115 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001115 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001115 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001115 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001115 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001115 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001115 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001115 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001115 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001115 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001115 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001115 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001115 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001115 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001115 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001115 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001115 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001115 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001115 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001115 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001115 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001115 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001115 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001115 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 bmse001115 _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 bmse001115 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001115 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 bmse001115 _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 bmse001115 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001115 1 3 '1D 13C' 1 $sample_1 bmse001115 1 4 '1D DEPT90' 1 $sample_1 bmse001115 1 5 '1D DEPT135' 1 $sample_1 bmse001115 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001115 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001115 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001115 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001115 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 bmse001115 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 11 1 1 1 BMET001115 C14 C 13 59.3548 4 bmse001115 1 2 12 1 1 1 BMET001115 C3 C 13 54.2311 1 bmse001115 1 3 13 1 1 1 BMET001115 C4 C 13 54.2311 1 bmse001115 1 4 14 1 1 1 BMET001115 C5 C 13 54.2311 1 bmse001115 1 5 15 1 1 1 BMET001115 C15 C 13 66.2168 4 bmse001115 1 6 16 1 1 1 BMET001115 C18 C 13 70.5192 1 bmse001115 1 7 17 1 1 1 BMET001115 C17 C 13 62.9673 4 bmse001115 1 8 18 1 1 1 BMET001115 C16 C 13 63.3441 4 bmse001115 1 9 19 1 1 1 BMET001115 C11 C 13 31.2072 4 bmse001115 1 10 20 1 1 1 BMET001115 C9 C 13 24.53 4 bmse001115 1 11 21 1 1 1 BMET001115 C13 C 13 34.0604 4 bmse001115 1 12 22 1 1 1 BMET001115 C10 C 13 31.2505 4 bmse001115 1 13 23 1 1 1 BMET001115 C8 C 13 24.5986 4 bmse001115 1 14 24 1 1 1 BMET001115 C12 C 13 34.2435 4 bmse001115 1 15 25 1 1 1 BMET001115 C7 C 13 22.319 4 bmse001115 1 16 26 1 1 1 BMET001115 C20 C 13 173.2302 4 bmse001115 1 17 27 1 1 1 BMET001115 C6 C 13 22.319 4 bmse001115 1 18 28 1 1 1 BMET001115 C19 C 13 173.5989 4 bmse001115 1 19 29 1 1 1 BMET001115 C2 C 13 13.934 1 bmse001115 1 20 30 1 1 1 BMET001115 C1 C 13 13.934 1 bmse001115 1 21 31 1 1 1 BMET001115 H71 H 1 3.7524 4 bmse001115 1 22 32 1 1 1 BMET001115 H62 H 1 4.2734 4 bmse001115 1 23 33 1 1 1 BMET001115 H63 H 1 3.3356 1 bmse001115 1 24 34 1 1 1 BMET001115 H39 H 1 3.3356 1 bmse001115 1 25 35 1 1 1 BMET001115 H38 H 1 3.3356 1 bmse001115 1 26 36 1 1 1 BMET001115 H37 H 1 3.3356 1 bmse001115 1 27 37 1 1 1 BMET001115 H42 H 1 3.3356 1 bmse001115 1 28 38 1 1 1 BMET001115 H40 H 1 3.3356 1 bmse001115 1 29 39 1 1 1 BMET001115 H41 H 1 3.3356 1 bmse001115 1 30 40 1 1 1 BMET001115 H44 H 1 3.3356 1 bmse001115 1 31 41 1 1 1 BMET001115 H45 H 1 3.3356 1 bmse001115 1 32 42 1 1 1 BMET001115 H43 H 1 3.7524 4 bmse001115 1 33 43 1 1 1 BMET001115 H64 H 1 3.7524 4 bmse001115 1 34 44 1 1 1 BMET001115 H65 H 1 5.1851 1 bmse001115 1 35 45 1 1 1 BMET001115 H70 H 1 3.9087 4 bmse001115 1 36 46 1 1 1 BMET001115 H68 H 1 4.1171 4 bmse001115 1 37 47 1 1 1 BMET001115 H69 H 1 4.3776 4 bmse001115 1 38 48 1 1 1 BMET001115 H66 H 1 3.9087 4 bmse001115 1 39 49 1 1 1 BMET001115 H67 H 1 1.2776 1 bmse001115 1 40 50 1 1 1 BMET001115 H56 H 1 1.2776 1 bmse001115 1 41 51 1 1 1 BMET001115 H57 H 1 1.5642 1 bmse001115 1 42 52 1 1 1 BMET001115 H52 H 1 1.5642 1 bmse001115 1 43 53 1 1 1 BMET001115 H53 H 1 2.2805 1 bmse001115 1 44 54 1 1 1 BMET001115 H60 H 1 2.2805 1 bmse001115 1 45 55 1 1 1 BMET001115 H61 H 1 1.2776 1 bmse001115 1 46 56 1 1 1 BMET001115 H54 H 1 1.2776 1 bmse001115 1 47 57 1 1 1 BMET001115 H55 H 1 1.5642 1 bmse001115 1 48 58 1 1 1 BMET001115 H50 H 1 1.5642 1 bmse001115 1 49 59 1 1 1 BMET001115 H51 H 1 2.2805 1 bmse001115 1 50 60 1 1 1 BMET001115 H58 H 1 2.2805 1 bmse001115 1 51 61 1 1 1 BMET001115 H59 H 1 1.2895 1 bmse001115 1 52 62 1 1 1 BMET001115 H48 H 1 1.2895 1 bmse001115 1 53 63 1 1 1 BMET001115 H49 H 1 1.2895 1 bmse001115 1 54 64 1 1 1 BMET001115 H46 H 1 1.2895 1 bmse001115 1 55 66 1 1 1 BMET001115 H34 H 1 0.8738 1 bmse001115 1 56 67 1 1 1 BMET001115 H36 H 1 0.8738 1 bmse001115 1 57 68 1 1 1 BMET001115 H35 H 1 0.8738 1 bmse001115 1 58 69 1 1 1 BMET001115 H33 H 1 0.8738 1 bmse001115 1 59 70 1 1 1 BMET001115 H31 H 1 0.8738 1 bmse001115 1 60 71 1 1 1 BMET001115 H32 H 1 0.8738 1 bmse001115 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 1 bmse001115 1 1 5 bmse001115 1 2 7 bmse001115 1 2 8 bmse001115 1 3 9 bmse001115 1 3 12 bmse001115 1 4 10 bmse001115 1 4 13 bmse001115 1 5 11 bmse001115 1 5 14 bmse001115 1 6 15 bmse001115 1 6 17 bmse001115 1 7 16 bmse001115 1 7 18 bmse001115 1 8 21 bmse001115 1 8 22 bmse001115 1 8 32 bmse001115 1 8 33 bmse001115 1 9 35 bmse001115 1 9 36 bmse001115 1 9 37 bmse001115 1 9 38 bmse001115 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 bmse001115 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 16.0307 ppm bmse001115 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 bmse001115 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001115 1 2 bmse001115 1 3 bmse001115 1 4 bmse001115 1 5 bmse001115 1 6 bmse001115 1 7 bmse001115 1 8 bmse001115 1 9 bmse001115 1 10 bmse001115 1 11 bmse001115 1 12 bmse001115 1 13 bmse001115 1 14 bmse001115 1 15 bmse001115 1 16 bmse001115 1 17 bmse001115 1 18 bmse001115 1 19 bmse001115 1 20 bmse001115 1 21 bmse001115 1 22 bmse001115 1 23 bmse001115 1 24 bmse001115 1 25 bmse001115 1 26 bmse001115 1 27 bmse001115 1 28 bmse001115 1 29 bmse001115 1 30 bmse001115 1 31 bmse001115 1 32 bmse001115 1 33 bmse001115 1 34 bmse001115 1 35 bmse001115 1 36 bmse001115 1 37 bmse001115 1 38 bmse001115 1 39 bmse001115 1 40 bmse001115 1 41 bmse001115 1 42 bmse001115 1 43 bmse001115 1 44 bmse001115 1 45 bmse001115 1 46 bmse001115 1 47 bmse001115 1 48 bmse001115 1 49 bmse001115 1 50 bmse001115 1 51 bmse001115 1 52 bmse001115 1 53 bmse001115 1 54 bmse001115 1 55 bmse001115 1 56 bmse001115 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 0.16 'relative height' bmse001115 1 2 0.19 'relative height' bmse001115 1 3 0.45 'relative height' bmse001115 1 4 0.47 'relative height' bmse001115 1 5 0.20 'relative height' bmse001115 1 6 0.17 'relative height' bmse001115 1 7 0.55 'relative height' bmse001115 1 8 0.60 'relative height' bmse001115 1 9 0.73 'relative height' bmse001115 1 10 0.66 'relative height' bmse001115 1 11 2.69 'relative height' bmse001115 1 12 0.64 'relative height' bmse001115 1 13 0.67 'relative height' bmse001115 1 14 0.62 'relative height' bmse001115 1 15 0.56 'relative height' bmse001115 1 16 0.16 'relative height' bmse001115 1 17 0.23 'relative height' bmse001115 1 18 0.45 'relative height' bmse001115 1 19 0.50 'relative height' bmse001115 1 20 0.55 'relative height' bmse001115 1 21 0.60 'relative height' bmse001115 1 22 0.40 'relative height' bmse001115 1 23 0.29 'relative height' bmse001115 1 24 0.16 'relative height' bmse001115 1 25 1.02 'relative height' bmse001115 1 26 0.06 'relative height' bmse001115 1 27 15.00 'relative height' bmse001115 1 28 1.38 'relative height' bmse001115 1 29 2.25 'relative height' bmse001115 1 30 1.66 'relative height' bmse001115 1 31 1.88 'relative height' bmse001115 1 32 2.30 'relative height' bmse001115 1 33 1.56 'relative height' bmse001115 1 34 0.28 'relative height' bmse001115 1 35 0.45 'relative height' bmse001115 1 36 0.81 'relative height' bmse001115 1 37 1.19 'relative height' bmse001115 1 38 1.21 'relative height' bmse001115 1 39 1.50 'relative height' bmse001115 1 40 1.01 'relative height' bmse001115 1 41 0.97 'relative height' bmse001115 1 42 0.32 'relative height' bmse001115 1 43 0.45 'relative height' bmse001115 1 44 1.09 'relative height' bmse001115 1 45 2.82 'relative height' bmse001115 1 46 2.70 'relative height' bmse001115 1 47 2.63 'relative height' bmse001115 1 48 2.47 'relative height' bmse001115 1 49 1.84 'relative height' bmse001115 1 50 1.20 'relative height' bmse001115 1 51 0.61 'relative height' bmse001115 1 52 0.40 'relative height' bmse001115 1 53 0.10 'relative height' bmse001115 1 54 3.12 'relative height' bmse001115 1 55 6.85 'relative height' bmse001115 1 56 3.14 'relative height' bmse001115 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.2118 bmse001115 1 2 1 5.2061 bmse001115 1 3 1 5.1948 bmse001115 1 4 1 5.1857 bmse001115 1 5 1 5.1747 bmse001115 1 6 1 5.1689 bmse001115 1 7 1 4.4021 bmse001115 1 8 1 4.3965 bmse001115 1 9 1 4.3779 bmse001115 1 10 1 4.3725 bmse001115 1 11 1 4.2830 bmse001115 1 12 1 4.1452 bmse001115 1 13 1 4.1304 bmse001115 1 14 1 4.1210 bmse001115 1 15 1 4.1064 bmse001115 1 16 1 3.9646 bmse001115 1 17 1 3.9507 bmse001115 1 18 1 3.9423 bmse001115 1 19 1 3.9290 bmse001115 1 20 1 3.9166 bmse001115 1 21 1 3.9023 bmse001115 1 22 1 3.8894 bmse001115 1 23 1 3.8804 bmse001115 1 24 1 3.8673 bmse001115 1 25 1 3.7663 bmse001115 1 26 1 3.4855 bmse001115 1 27 1 3.3435 bmse001115 1 28 1 2.3166 bmse001115 1 29 1 2.3016 bmse001115 1 30 1 2.2969 bmse001115 1 31 1 2.2863 bmse001115 1 32 1 2.2818 bmse001115 1 33 1 2.2662 bmse001115 1 34 1 1.6218 bmse001115 1 35 1 1.6157 bmse001115 1 36 1 1.6060 bmse001115 1 37 1 1.6005 bmse001115 1 38 1 1.5914 bmse001115 1 39 1 1.5859 bmse001115 1 40 1 1.5794 bmse001115 1 41 1 1.5714 bmse001115 1 42 1 1.5559 bmse001115 1 43 1 1.3345 bmse001115 1 44 1 1.3220 bmse001115 1 45 1 1.3061 bmse001115 1 46 1 1.2997 bmse001115 1 47 1 1.2977 bmse001115 1 48 1 1.2920 bmse001115 1 49 1 1.2853 bmse001115 1 50 1 1.2760 bmse001115 1 51 1 1.2672 bmse001115 1 52 1 1.2603 bmse001115 1 53 1 1.2445 bmse001115 1 54 1 0.9060 bmse001115 1 55 1 0.8926 bmse001115 1 56 1 0.8784 bmse001115 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 bmse001115 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.7742 ppm bmse001115 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 bmse001115 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001115 3 2 bmse001115 3 3 bmse001115 3 4 bmse001115 3 5 bmse001115 3 6 bmse001115 3 7 bmse001115 3 8 bmse001115 3 9 bmse001115 3 10 bmse001115 3 11 bmse001115 3 12 bmse001115 3 13 bmse001115 3 14 bmse001115 3 15 bmse001115 3 16 bmse001115 3 17 bmse001115 3 18 bmse001115 3 19 bmse001115 3 20 bmse001115 3 21 bmse001115 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 3.07 'relative height' bmse001115 3 2 2.28 'relative height' bmse001115 3 3 0.58 'relative height' bmse001115 3 4 0.57 'relative height' bmse001115 3 5 0.37 'relative height' bmse001115 3 6 0.37 'relative height' bmse001115 3 7 0.46 'relative height' bmse001115 3 8 0.48 'relative height' bmse001115 3 9 0.92 'relative height' bmse001115 3 10 0.49 'relative height' bmse001115 3 11 0.49 'relative height' bmse001115 3 12 3.26 'relative height' bmse001115 3 13 2.67 'relative height' bmse001115 3 14 2.33 'relative height' bmse001115 3 15 4.14 'relative height' bmse001115 3 16 4.25 'relative height' bmse001115 3 17 3.02 'relative height' bmse001115 3 18 4.28 'relative height' bmse001115 3 19 5.84 'relative height' bmse001115 3 20 3.65 'relative height' bmse001115 3 21 6.76 'relative height' bmse001115 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 1 173.5989 bmse001115 3 2 1 173.2302 bmse001115 3 3 1 70.5192 bmse001115 3 4 1 70.4586 bmse001115 3 5 1 66.2168 bmse001115 3 6 1 66.1656 bmse001115 3 7 1 63.3834 bmse001115 3 8 1 63.3441 bmse001115 3 9 1 62.9673 bmse001115 3 10 1 59.3548 bmse001115 3 11 1 59.3182 bmse001115 3 12 1 54.2311 bmse001115 3 13 1 34.2435 bmse001115 3 14 1 34.0604 bmse001115 3 15 1 31.2505 bmse001115 3 16 1 31.2072 bmse001115 3 17 1 24.5986 bmse001115 3 18 1 24.5300 bmse001115 3 19 1 22.3190 bmse001115 3 20 1 22.2993 bmse001115 3 21 1 13.9340 bmse001115 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 12 1 12 54.2311 1 2 1 1 1 BMET001115 C3 bmse001115 3 21 1 30 13.9340 1 20 1 1 1 BMET001115 C1 bmse001115 3 4 1 16 70.4586 1 6 1 1 1 BMET001115 C18 bmse001115 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 bmse001115 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.7742 ppm bmse001115 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 bmse001115 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001115 4 2 bmse001115 4 3 bmse001115 4 4 bmse001115 4 5 bmse001115 4 6 bmse001115 4 7 bmse001115 4 8 bmse001115 4 9 bmse001115 4 10 bmse001115 4 11 bmse001115 4 12 bmse001115 4 13 bmse001115 4 14 bmse001115 4 15 bmse001115 4 16 bmse001115 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 3.42 'relative height' bmse001115 4 2 3.80 'relative height' bmse001115 4 3 1.76 'relative height' bmse001115 4 4 2.11 'relative height' bmse001115 4 5 4.97 'relative height' bmse001115 4 6 2.30 'relative height' bmse001115 4 7 8.90 'relative height' bmse001115 4 8 6.78 'relative height' bmse001115 4 9 8.68 'relative height' bmse001115 4 10 11.24 'relative height' bmse001115 4 11 11.95 'relative height' bmse001115 4 12 11.81 'relative height' bmse001115 4 13 13.82 'relative height' bmse001115 4 14 10.91 'relative height' bmse001115 4 15 11.14 'relative height' bmse001115 4 16 15.00 'relative height' bmse001115 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 70.5143 bmse001115 4 2 1 70.4541 bmse001115 4 3 1 66.2023 bmse001115 4 4 1 63.3550 bmse001115 4 5 1 62.9598 bmse001115 4 6 1 59.3169 bmse001115 4 7 1 54.2244 bmse001115 4 8 1 34.2390 bmse001115 4 9 1 34.0537 bmse001115 4 10 1 31.2423 bmse001115 4 11 1 31.1991 bmse001115 4 12 1 24.5930 bmse001115 4 13 1 24.5219 bmse001115 4 14 1 22.3111 bmse001115 4 15 1 22.2961 bmse001115 4 16 1 13.9259 bmse001115 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 bmse001115 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.7742 ppm bmse001115 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 bmse001115 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001115 5 2 bmse001115 5 3 bmse001115 5 4 bmse001115 5 5 bmse001115 5 6 bmse001115 5 7 bmse001115 5 8 bmse001115 5 9 bmse001115 5 10 bmse001115 5 11 bmse001115 5 12 bmse001115 5 13 bmse001115 5 14 bmse001115 5 15 bmse001115 5 16 bmse001115 5 17 bmse001115 5 18 bmse001115 5 19 bmse001115 5 20 bmse001115 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 15.00 'relative height' bmse001115 5 2 13.62 'relative height' bmse001115 5 3 -2.77 'relative height' bmse001115 5 4 -2.88 'relative height' bmse001115 5 5 -4.07 'relative height' bmse001115 5 6 -4.05 'relative height' bmse001115 5 7 -5.06 'relative height' bmse001115 5 8 -2.68 'relative height' bmse001115 5 9 -2.85 'relative height' bmse001115 5 10 5.10 'relative height' bmse001115 5 11 0.24 'relative height' bmse001115 5 12 -8.60 'relative height' bmse001115 5 13 -10.49 'relative height' bmse001115 5 14 -12.42 'relative height' bmse001115 5 15 -12.56 'relative height' bmse001115 5 16 -8.56 'relative height' bmse001115 5 17 -8.96 'relative height' bmse001115 5 18 -8.62 'relative height' bmse001115 5 19 -8.56 'relative height' bmse001115 5 20 14.84 'relative height' bmse001115 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 70.5118 bmse001115 5 2 1 70.4504 bmse001115 5 3 1 66.2111 bmse001115 5 4 1 66.1591 bmse001115 5 5 1 63.3785 bmse001115 5 6 1 63.3366 bmse001115 5 7 1 62.9608 bmse001115 5 8 1 59.3482 bmse001115 5 9 1 59.3132 bmse001115 5 10 1 54.2185 bmse001115 5 11 1 52.1984 bmse001115 5 12 1 34.2403 bmse001115 5 13 1 34.0544 bmse001115 5 14 1 31.2435 bmse001115 5 15 1 31.2001 bmse001115 5 16 1 24.5940 bmse001115 5 17 1 24.5228 bmse001115 5 18 1 22.3121 bmse001115 5 19 1 22.2968 bmse001115 5 20 1 13.9269 bmse001115 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 bmse001115 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 165.6393 ppm bmse001115 6 2 H 1 'Full H' 13.3375 ppm bmse001115 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 bmse001115 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001115 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 260691.54 'absolute height' bmse001115 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 22.3142 bmse001115 6 1 2 1.2895 bmse001115 6 stop_ save_