data_bmse001137 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001137 _Entry.Title ; 2-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]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/BMSE001137 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. . . bmse001137 2 Lawrence Clos L. J. II bmse001137 3 Christopher Stancic C. . . bmse001137 4 Mark Anderson M. E. . bmse001137 5 John Markley J. L. . bmse001137 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 bmse001137 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001137 spectral_peak_list 5 bmse001137 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 26 bmse001137 '1H chemical shifts' 47 bmse001137 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 . bmse001137 2 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001137 3 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001137 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001137 _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. bmse001137 1 2 Tanya Barrett T. . bmse001137 1 3 Dennis Benson D. A. bmse001137 1 4 Stephen Bryant S. H. bmse001137 1 5 Kathi Canese K. . bmse001137 1 6 Vyacheslav Chetvenin V. . bmse001137 1 7 Deanna Church D. M. bmse001137 1 8 Michael DiCuccio M. . bmse001137 1 9 Ron Edgar R. . bmse001137 1 10 Scott Federhen S. . bmse001137 1 11 Lewis Geer L. Y. bmse001137 1 13 Yuri Kapustin Y. . bmse001137 1 14 Oleg Khovayko O. . bmse001137 1 15 David Landsman D. . bmse001137 1 16 David Lipman D. J. bmse001137 1 17 Thomas Madden T. L. bmse001137 1 18 Donna Maglott D. R. bmse001137 1 19 James Ostell J. . bmse001137 1 20 Vadim Miller V. . bmse001137 1 21 Kim Pruitt K. D. bmse001137 1 22 Gregory Schuler G. D. bmse001137 1 23 Edwin Sequeira E. . bmse001137 1 24 Steven Sherry S. T. bmse001137 1 25 Karl Sirotkin K. . bmse001137 1 26 Alexandre Souvorov A. . bmse001137 1 27 Grigory Starchenko G. . bmse001137 1 28 Roman Tatusov R. L. bmse001137 1 29 Tatiana Tatusova T. A. bmse001137 1 30 Lukas Wagner L. . bmse001137 1 31 Eugene Yaschenko E. . bmse001137 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001137 _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 bmse001137 2 2 M Jofre M. F. . bmse001137 2 3 James Ellinger J. J. . bmse001137 2 4 William Westler W. M. . bmse001137 2 5 John Markley J. L. . bmse001137 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001137 _Assembly.ID 1 _Assembly.Name 2-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]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-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium 1 $entity_1 yes native no no bmse001137 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 BMET001137 P35 P bmse001137 1 2 1 1 1 1 BMET001137 O33 O bmse001137 1 3 1 1 1 1 BMET001137 O34 O bmse001137 1 4 1 1 1 1 BMET001137 O32 O bmse001137 1 5 1 1 1 1 BMET001137 O30 O bmse001137 1 6 1 1 1 1 BMET001137 O31 O bmse001137 1 7 1 1 1 1 BMET001137 O28 O bmse001137 1 8 1 1 1 1 BMET001137 O29 O bmse001137 1 9 1 1 1 1 BMET001137 N27 N bmse001137 1 10 1 1 1 1 BMET001137 C21 C bmse001137 1 11 1 1 1 1 BMET001137 C2 C bmse001137 1 12 1 1 1 1 BMET001137 C3 C bmse001137 1 13 1 1 1 1 BMET001137 C4 C bmse001137 1 14 1 1 1 1 BMET001137 C22 C bmse001137 1 15 1 1 1 1 BMET001137 C17 C bmse001137 1 16 1 1 1 1 BMET001137 C16 C bmse001137 1 17 1 1 1 1 BMET001137 C8 C bmse001137 1 18 1 1 1 1 BMET001137 C9 C bmse001137 1 19 1 1 1 1 BMET001137 C18 C bmse001137 1 20 1 1 1 1 BMET001137 C15 C bmse001137 1 21 1 1 1 1 BMET001137 C7 C bmse001137 1 22 1 1 1 1 BMET001137 C10 C bmse001137 1 23 1 1 1 1 BMET001137 C19 C bmse001137 1 24 1 1 1 1 BMET001137 C6 C bmse001137 1 25 1 1 1 1 BMET001137 C14 C bmse001137 1 26 1 1 1 1 BMET001137 C11 C bmse001137 1 27 1 1 1 1 BMET001137 C5 C bmse001137 1 28 1 1 1 1 BMET001137 C20 C bmse001137 1 29 1 1 1 1 BMET001137 C13 C bmse001137 1 30 1 1 1 1 BMET001137 C12 C bmse001137 1 31 1 1 1 1 BMET001137 C1 C bmse001137 1 32 1 1 1 1 BMET001137 C26 C bmse001137 1 33 1 1 1 1 BMET001137 C25 C bmse001137 1 34 1 1 1 1 BMET001137 C24 C bmse001137 1 35 1 1 1 1 BMET001137 C23 C bmse001137 1 36 1 1 1 1 BMET001137 H88 H bmse001137 1 37 1 1 1 1 BMET001137 H87 H bmse001137 1 38 1 1 1 1 BMET001137 H78 H bmse001137 1 39 1 1 1 1 BMET001137 H79 H bmse001137 1 40 1 1 1 1 BMET001137 H39 H bmse001137 1 41 1 1 1 1 BMET001137 H40 H bmse001137 1 42 1 1 1 1 BMET001137 H41 H bmse001137 1 43 1 1 1 1 BMET001137 H43 H bmse001137 1 44 1 1 1 1 BMET001137 H42 H bmse001137 1 45 1 1 1 1 BMET001137 H44 H bmse001137 1 46 1 1 1 1 BMET001137 H47 H bmse001137 1 47 1 1 1 1 BMET001137 H46 H bmse001137 1 48 1 1 1 1 BMET001137 H45 H bmse001137 1 49 1 1 1 1 BMET001137 H80 H bmse001137 1 50 1 1 1 1 BMET001137 H81 H bmse001137 1 51 1 1 1 1 BMET001137 H70 H bmse001137 1 52 1 1 1 1 BMET001137 H71 H bmse001137 1 53 1 1 1 1 BMET001137 H68 H bmse001137 1 54 1 1 1 1 BMET001137 H69 H bmse001137 1 55 1 1 1 1 BMET001137 H54 H bmse001137 1 56 1 1 1 1 BMET001137 H55 H bmse001137 1 57 1 1 1 1 BMET001137 H56 H bmse001137 1 58 1 1 1 1 BMET001137 H57 H bmse001137 1 59 1 1 1 1 BMET001137 H72 H bmse001137 1 60 1 1 1 1 BMET001137 H73 H bmse001137 1 61 1 1 1 1 BMET001137 H66 H bmse001137 1 62 1 1 1 1 BMET001137 H67 H bmse001137 1 63 1 1 1 1 BMET001137 H52 H bmse001137 1 64 1 1 1 1 BMET001137 H53 H bmse001137 1 65 1 1 1 1 BMET001137 H58 H bmse001137 1 66 1 1 1 1 BMET001137 H59 H bmse001137 1 67 1 1 1 1 BMET001137 H74 H bmse001137 1 68 1 1 1 1 BMET001137 H75 H bmse001137 1 69 1 1 1 1 BMET001137 H50 H bmse001137 1 70 1 1 1 1 BMET001137 H51 H bmse001137 1 71 1 1 1 1 BMET001137 H64 H bmse001137 1 72 1 1 1 1 BMET001137 H65 H bmse001137 1 73 1 1 1 1 BMET001137 H60 H bmse001137 1 74 1 1 1 1 BMET001137 H61 H bmse001137 1 75 1 1 1 1 BMET001137 H48 H bmse001137 1 76 1 1 1 1 BMET001137 H49 H bmse001137 1 77 1 1 1 1 BMET001137 H76 H bmse001137 1 78 1 1 1 1 BMET001137 H77 H bmse001137 1 79 1 1 1 1 BMET001137 H63 H bmse001137 1 80 1 1 1 1 BMET001137 H62 H bmse001137 1 81 1 1 1 1 BMET001137 H38 H bmse001137 1 82 1 1 1 1 BMET001137 H36 H bmse001137 1 83 1 1 1 1 BMET001137 H37 H bmse001137 1 84 1 1 1 1 BMET001137 H86 H bmse001137 1 85 1 1 1 1 BMET001137 H84 H bmse001137 1 86 1 1 1 1 BMET001137 H85 H bmse001137 1 87 1 1 1 1 BMET001137 H82 H bmse001137 1 88 1 1 1 1 BMET001137 H83 H bmse001137 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001137 _Entity.ID 1 _Entity.Name 2-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]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 BMET001137 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 522.675281 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 BMET001137 $chem_comp_1 bmse001137 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 bmse001137 _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 bmse001137 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 bmse001137 _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' bmse001137 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 bmse001137 _Chem_comp.ID BMET001137 _Chem_comp.Provenance BMRB _Chem_comp.Name 2-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001137 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 88 _Chem_comp.Number_atoms_nh 35 _Chem_comp.InChI_code InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12-/t25-/m1/s1 _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C26H53NO7P+ _Chem_comp.Formula_weight 522.675281 _Chem_comp.Formula_mono_iso_wt_nat 522.355964671002 _Chem_comp.Formula_mono_iso_wt_13C 548.443190459002 _Chem_comp.Formula_mono_iso_wt_15N 523.352999564001 _Chem_comp.Formula_mono_iso_wt_13C_15N 549.440225352002 _Chem_comp.Image_file_name bmse001137.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001137.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-oleoyl-2-hydroxy-sn-glycero-3-phosphocholine name bmse001137 BMET001137 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 CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001137 BMET001137 CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(OCC[N+](C)(C)C)O)O SMILES OpenBabel 2.3.2 bmse001137 BMET001137 CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COP(=O)(OCC[N+](C)(C)C)O)O SMILES_CANONICAL OpenBabel 2.3.2 bmse001137 BMET001137 CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C SMILES_ISOMERIC RDKit 2015.09.2 bmse001137 BMET001137 CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)O SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001137 BMET001137 CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C SMILES_CANONICAL RDKit 2015.09.2 bmse001137 BMET001137 ; InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12+ ; INCHI RDKit 2015.09.2 bmse001137 BMET001137 ; InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12- ; INCHI OpenBabel 2.3.2 bmse001137 BMET001137 ; InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12- ; INCHI PUBCHEM_IUPAC na bmse001137 BMET001137 P(OCC[N+](C)(C)C)(OCC(O)COC(=O)CCCCCCCC=CCCCCCCCC)(O)=O SMILES RDKit 2015.09.2 bmse001137 BMET001137 YAMUFBLWGFFICM-OUKQBFOZSA-O INCHI_KEY RDKit 2015.09.2 bmse001137 BMET001137 YAMUFBLWGFFICM-SEYXRHQNSA-O INCHI_KEY OpenBabel 2.3.2 bmse001137 BMET001137 YAMUFBLWGFFICM-SEYXRHQNSA-O INCHI_KEY PUBCHEM_IUPAC na bmse001137 BMET001137 InChI=1S/C26H52NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h12-13,25,28H,5-11,14-24H2,1-4H3/p+1/b13-12-/t25-/m1/s1 INCHI ALATIS 1.0 bmse001137 BMET001137 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-[hydroxy-[2-hydroxy-3-[(Z)-1-oxooctadec-9-enoxy]propoxy]phosphoryl]oxyethyl-trimethylammonium PUBCHEM_IUPAC_CAS_NAME na na bmse001137 BMET001137 2-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxy-propoxy]phosphoryl]oxyethyl-trimethyl-ammonium PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001137 BMET001137 2-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxy-propoxy]phosphoryl]oxyethyl-trimethyl-ammonium PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001137 BMET001137 2-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium PUBCHEM_IUPAC_NAME na na bmse001137 BMET001137 2-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001137 BMET001137 trimethyl-[2-[[3-[(Z)-octadec-9-enoyl]oxy-2-oxidanyl-propoxy]-oxidanyl-phosphoryl]oxyethyl]azanium PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001137 BMET001137 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 P35 P N 0 no 6.3301 -2.75 1 bmse001137 BMET001137 O33 O N 0 no 5.4641 -3.25 2 bmse001137 BMET001137 O34 O N 0 no 7.1962 -2.25 3 bmse001137 BMET001137 O32 O N 0 no 10.6603 -2.25 4 bmse001137 BMET001137 O30 O N 0 no 5.8301 -1.884 5 bmse001137 BMET001137 O31 O N 0 no 6.8301 -3.616 6 bmse001137 BMET001137 O28 O N 0 no 8.9282 -1.25 7 bmse001137 BMET001137 O29 O N 0 no 11.5263 -3.75 8 bmse001137 BMET001137 N27 N N 1 no 2.866 -2.75 9 bmse001137 BMET001137 C21 C N 0 no 3.732 -3.25 10 bmse001137 BMET001137 C2 C N 0 no 2.0 -2.25 11 bmse001137 BMET001137 C3 C N 0 no 2.366 -3.616 12 bmse001137 BMET001137 C4 C N 0 no 3.366 -1.884 13 bmse001137 BMET001137 C22 C N 0 no 4.5981 -2.75 14 bmse001137 BMET001137 C17 C N 0 no 14.9904 -2.75 15 bmse001137 BMET001137 C16 C N 0 no 15.8564 -2.25 16 bmse001137 BMET001137 C8 C N 0 no 21.0526 0.75 17 bmse001137 BMET001137 C9 C N 0 no 20.1865 0.25 18 bmse001137 BMET001137 C18 C N 0 no 14.1244 -2.25 19 bmse001137 BMET001137 C15 C N 0 no 16.7224 -2.75 20 bmse001137 BMET001137 C7 C N 0 no 21.0526 1.75 21 bmse001137 BMET001137 C10 C N 0 no 20.1865 -0.75 22 bmse001137 BMET001137 C19 C N 0 no 13.2583 -2.75 23 bmse001137 BMET001137 C6 C N 0 no 21.9186 2.25 24 bmse001137 BMET001137 C14 C N 0 no 17.5885 -2.25 25 bmse001137 BMET001137 C11 C N 0 no 19.3205 -1.25 26 bmse001137 BMET001137 C5 C N 0 no 21.9186 3.25 27 bmse001137 BMET001137 C20 C N 0 no 12.3923 -2.25 28 bmse001137 BMET001137 C13 C N 0 no 18.4545 -2.75 29 bmse001137 BMET001137 C12 C N 0 no 19.3205 -2.25 30 bmse001137 BMET001137 C1 C N 0 no 22.7846 3.75 31 bmse001137 BMET001137 C26 C N 0 no 11.5263 -2.75 32 bmse001137 BMET001137 C25 C N 0 no 8.9282 -2.25 33 bmse001137 BMET001137 C24 C N 0 no 8.0622 -2.75 34 bmse001137 BMET001137 C23 C N 0 no 9.7942 -2.75 35 bmse001137 BMET001137 H88 H N 0 no 3.3335 -3.725 36 bmse001137 BMET001137 H87 H N 0 no 4.1306 -3.725 37 bmse001137 BMET001137 H78 H N 0 no 1.8291 -3.306 38 bmse001137 BMET001137 H79 H N 0 no 2.056 -4.153 39 bmse001137 BMET001137 H39 H N 0 no 2.31 -1.7131 40 bmse001137 BMET001137 H40 H N 0 no 1.4631 -1.94 41 bmse001137 BMET001137 H41 H N 0 no 1.69 -2.7869 42 bmse001137 BMET001137 H43 H N 0 no 3.903 -2.194 43 bmse001137 BMET001137 H42 H N 0 no 3.676 -1.347 44 bmse001137 BMET001137 H44 H N 0 no 2.8291 -1.574 45 bmse001137 BMET001137 H47 H N 0 no 2.903 -3.926 46 bmse001137 BMET001137 H46 H N 0 no 4.9966 -2.275 47 bmse001137 BMET001137 H45 H N 0 no 4.1996 -2.275 48 bmse001137 BMET001137 H80 H N 0 no 14.5919 -3.225 49 bmse001137 BMET001137 H81 H N 0 no 15.3889 -3.225 50 bmse001137 BMET001137 H70 H N 0 no 16.2549 -1.775 51 bmse001137 BMET001137 H71 H N 0 no 15.4579 -1.775 52 bmse001137 BMET001137 H68 H N 0 no 21.2646 0.1674 53 bmse001137 BMET001137 H69 H N 0 no 21.6631 0.8577 54 bmse001137 BMET001137 H54 H N 0 no 19.9745 0.8326 55 bmse001137 BMET001137 H55 H N 0 no 19.576 0.1423 56 bmse001137 BMET001137 H56 H N 0 no 14.5229 -1.775 57 bmse001137 BMET001137 H57 H N 0 no 13.7258 -1.775 58 bmse001137 BMET001137 H72 H N 0 no 16.3239 -3.225 59 bmse001137 BMET001137 H73 H N 0 no 17.121 -3.225 60 bmse001137 BMET001137 H66 H N 0 no 20.8405 2.3326 61 bmse001137 BMET001137 H67 H N 0 no 20.442 1.6423 62 bmse001137 BMET001137 H52 H N 0 no 20.3986 -1.3326 63 bmse001137 BMET001137 H53 H N 0 no 20.7971 -0.6423 64 bmse001137 BMET001137 H58 H N 0 no 12.8598 -3.225 65 bmse001137 BMET001137 H59 H N 0 no 13.6569 -3.225 66 bmse001137 BMET001137 H74 H N 0 no 22.1306 1.6674 67 bmse001137 BMET001137 H75 H N 0 no 22.5292 2.3577 68 bmse001137 BMET001137 H50 H N 0 no 17.987 -1.775 69 bmse001137 BMET001137 H51 H N 0 no 17.1899 -1.775 70 bmse001137 BMET001137 H64 H N 0 no 19.1085 -0.6674 71 bmse001137 BMET001137 H65 H N 0 no 18.7099 -1.3577 72 bmse001137 BMET001137 H60 H N 0 no 21.7065 3.8326 73 bmse001137 BMET001137 H61 H N 0 no 21.308 3.1423 74 bmse001137 BMET001137 H48 H N 0 no 12.7908 -1.775 75 bmse001137 BMET001137 H49 H N 0 no 11.9938 -1.775 76 bmse001137 BMET001137 H76 H N 0 no 18.4545 -3.37 77 bmse001137 BMET001137 H77 H N 0 no 19.8574 -2.56 78 bmse001137 BMET001137 H63 H N 0 no 23.0946 3.2131 79 bmse001137 BMET001137 H62 H N 0 no 23.3215 4.06 80 bmse001137 BMET001137 H38 H N 0 no 22.4746 4.2869 81 bmse001137 BMET001137 H36 H N 0 no 9.4651 -1.94 82 bmse001137 BMET001137 H37 H N 0 no 7.6636 -3.225 83 bmse001137 BMET001137 H86 H N 0 no 8.4607 -3.225 84 bmse001137 BMET001137 H84 H N 0 no 9.3957 -3.225 85 bmse001137 BMET001137 H85 H N 0 no 10.1928 -3.225 86 bmse001137 BMET001137 H82 H N 0 no 6.1401 -1.347 87 bmse001137 BMET001137 H83 H N 0 no 9.4651 -0.94 88 bmse001137 BMET001137 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 P35 O33 no N 1 bmse001137 BMET001137 2 covalent SING P35 O34 no N 2 bmse001137 BMET001137 3 covalent SING P35 O30 no N 3 bmse001137 BMET001137 4 covalent DOUB P35 O31 no N 4 bmse001137 BMET001137 5 covalent SING O33 C22 no N 5 bmse001137 BMET001137 6 covalent SING O34 C24 no N 6 bmse001137 BMET001137 7 ester SING O32 C26 no N 7 bmse001137 BMET001137 8 covalent SING O32 C23 no N 8 bmse001137 BMET001137 9 covalent SING O30 H82 no N 9 bmse001137 BMET001137 10 covalent SING O28 C25 no N 10 bmse001137 BMET001137 11 covalent SING O28 H83 no N 11 bmse001137 BMET001137 12 carbonyl DOUB O29 C26 no N 12 bmse001137 BMET001137 13 covalent SING N27 C21 no N 13 bmse001137 BMET001137 14 covalent SING N27 C2 no N 14 bmse001137 BMET001137 15 covalent SING N27 C3 no N 15 bmse001137 BMET001137 16 covalent SING N27 C4 no N 16 bmse001137 BMET001137 17 covalent SING C21 C22 no N 17 bmse001137 BMET001137 18 covalent SING C21 H88 no N 18 bmse001137 BMET001137 19 covalent SING C21 H87 no N 19 bmse001137 BMET001137 20 covalent SING C2 H39 no N 20 bmse001137 BMET001137 21 covalent SING C2 H40 no N 21 bmse001137 BMET001137 22 covalent SING C2 H41 no N 22 bmse001137 BMET001137 23 covalent SING C3 H78 no N 23 bmse001137 BMET001137 24 covalent SING C3 H79 no N 24 bmse001137 BMET001137 25 covalent SING C3 H47 no N 25 bmse001137 BMET001137 26 covalent SING C4 H43 no N 26 bmse001137 BMET001137 27 covalent SING C4 H42 no N 27 bmse001137 BMET001137 28 covalent SING C4 H44 no N 28 bmse001137 BMET001137 29 covalent SING C22 H46 no N 29 bmse001137 BMET001137 30 covalent SING C22 H45 no N 30 bmse001137 BMET001137 31 covalent SING C17 C16 no N 31 bmse001137 BMET001137 32 covalent SING C17 C18 no N 32 bmse001137 BMET001137 33 covalent SING C17 H80 no N 33 bmse001137 BMET001137 34 covalent SING C17 H81 no N 34 bmse001137 BMET001137 35 covalent SING C16 C15 no N 35 bmse001137 BMET001137 36 covalent SING C16 H70 no N 36 bmse001137 BMET001137 37 covalent SING C16 H71 no N 37 bmse001137 BMET001137 38 covalent SING C8 C9 no N 38 bmse001137 BMET001137 39 covalent SING C8 C7 no N 39 bmse001137 BMET001137 40 covalent SING C8 H68 no N 40 bmse001137 BMET001137 41 covalent SING C8 H69 no N 41 bmse001137 BMET001137 42 covalent SING C9 C10 no N 42 bmse001137 BMET001137 43 covalent SING C9 H54 no N 43 bmse001137 BMET001137 44 covalent SING C9 H55 no N 44 bmse001137 BMET001137 45 covalent SING C18 C19 no N 45 bmse001137 BMET001137 46 covalent SING C18 H56 no N 46 bmse001137 BMET001137 47 covalent SING C18 H57 no N 47 bmse001137 BMET001137 48 covalent SING C15 C14 no N 48 bmse001137 BMET001137 49 covalent SING C15 H72 no N 49 bmse001137 BMET001137 50 covalent SING C15 H73 no N 50 bmse001137 BMET001137 51 covalent SING C7 C6 no N 51 bmse001137 BMET001137 52 covalent SING C7 H66 no N 52 bmse001137 BMET001137 53 covalent SING C7 H67 no N 53 bmse001137 BMET001137 54 covalent SING C10 C11 no N 54 bmse001137 BMET001137 55 covalent SING C10 H52 no N 55 bmse001137 BMET001137 56 covalent SING C10 H53 no N 56 bmse001137 BMET001137 57 covalent SING C19 C20 no N 57 bmse001137 BMET001137 58 covalent SING C19 H58 no N 58 bmse001137 BMET001137 59 covalent SING C19 H59 no N 59 bmse001137 BMET001137 60 covalent SING C6 C5 no N 60 bmse001137 BMET001137 61 covalent SING C6 H74 no N 61 bmse001137 BMET001137 62 covalent SING C6 H75 no N 62 bmse001137 BMET001137 63 covalent SING C14 C13 no N 63 bmse001137 BMET001137 64 covalent SING C14 H50 no N 64 bmse001137 BMET001137 65 covalent SING C14 H51 no N 65 bmse001137 BMET001137 66 covalent SING C11 C12 no N 66 bmse001137 BMET001137 67 covalent SING C11 H64 no N 67 bmse001137 BMET001137 68 covalent SING C11 H65 no N 68 bmse001137 BMET001137 69 covalent SING C5 C1 no N 69 bmse001137 BMET001137 70 covalent SING C5 H60 no N 70 bmse001137 BMET001137 71 covalent SING C5 H61 no N 71 bmse001137 BMET001137 72 covalent SING C20 C26 no N 72 bmse001137 BMET001137 73 covalent SING C20 H48 no N 73 bmse001137 BMET001137 74 covalent SING C20 H49 no N 74 bmse001137 BMET001137 75 covalent DOUB C13 C12 no Z 75 bmse001137 BMET001137 76 covalent SING C13 H76 no N 76 bmse001137 BMET001137 77 covalent SING C12 H77 no N 77 bmse001137 BMET001137 78 covalent SING C1 H63 no N 78 bmse001137 BMET001137 79 covalent SING C1 H62 no N 79 bmse001137 BMET001137 80 covalent SING C1 H38 no N 80 bmse001137 BMET001137 81 covalent SING C25 C24 no N 81 bmse001137 BMET001137 82 covalent SING C25 C23 no N 82 bmse001137 BMET001137 83 covalent SING C25 H36 no N 83 bmse001137 BMET001137 84 covalent SING C24 H37 no N 84 bmse001137 BMET001137 85 covalent SING C24 H86 no N 85 bmse001137 BMET001137 86 covalent SING C23 H84 no N 86 bmse001137 BMET001137 87 covalent SING C23 H85 no N 87 bmse001137 BMET001137 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID yes MMCD cq_02301 . bmse001137 BMET001137 yes PubChem 5280634 cid bmse001137 BMET001137 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 bmse001137 BMET001137 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001137 _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-[hydroxy-[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxyethyl-trimethylazanium 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM 'Avanti Polar Lipids' 1-oleoyl-2-hydroxy-sn-glycero-3-phosphocholine 845875P bmse001137 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001137 1 3 TMS . . . . . reference 0.05 % . . . bmse001137 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 bmse001137 _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 bmse001137 1 temperature 298 0.1 K bmse001137 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001137 _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 bmse001137 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001137 1 'data analysis' bmse001137 1 'peak picking' bmse001137 1 processing bmse001137 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001137 _Software.ID 2 _Software.Name NMRbot _Software.Version 20140114 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001137 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001137 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001137 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 bmse001137 _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 bmse001137 _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 bmse001137 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001137 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001137 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001137 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001137 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001137 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001137 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001137 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001137 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001137 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' bmse001137 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001137 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001137 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001137 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001137 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001137 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001137 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001137 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001137 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001137 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001137 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001137 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001137 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001137 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001137 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001137 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001137 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001137 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001137 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001137 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001137 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001137 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001137 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001137 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 bmse001137 _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 bmse001137 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001137 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 bmse001137 _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 bmse001137 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001137 1 3 '1D 13C' 1 $sample_1 bmse001137 1 4 '1D DEPT90' 1 $sample_1 bmse001137 1 5 '1D DEPT135' 1 $sample_1 bmse001137 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001137 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001137 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001137 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001137 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 bmse001137 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 10 1 1 1 BMET001137 C21 C 13 65.9925 1 bmse001137 1 2 11 1 1 1 BMET001137 C2 C 13 54.1477 1 bmse001137 1 3 12 1 1 1 BMET001137 C3 C 13 54.1477 1 bmse001137 1 4 13 1 1 1 BMET001137 C4 C 13 54.1477 1 bmse001137 1 5 14 1 1 1 BMET001137 C22 C 13 59.3034 1 bmse001137 1 6 15 1 1 1 BMET001137 C17 C 13 29.3184 4 bmse001137 1 7 16 1 1 1 BMET001137 C16 C 13 29.8 4 bmse001137 1 8 17 1 1 1 BMET001137 C8 C 13 22.6779 4 bmse001137 1 9 18 1 1 1 BMET001137 C9 C 13 22.6779 4 bmse001137 1 10 19 1 1 1 BMET001137 C18 C 13 29.3184 4 bmse001137 1 11 20 1 1 1 BMET001137 C15 C 13 29.3184 4 bmse001137 1 12 21 1 1 1 BMET001137 C7 C 13 22.6779 4 bmse001137 1 13 22 1 1 1 BMET001137 C10 C 13 31.9 4 bmse001137 1 14 23 1 1 1 BMET001137 C19 C 13 24.7661 1 bmse001137 1 15 24 1 1 1 BMET001137 C6 C 13 31.9 4 bmse001137 1 16 25 1 1 1 BMET001137 C14 C 13 27.2739 1 bmse001137 1 17 26 1 1 1 BMET001137 C11 C 13 27.2739 1 bmse001137 1 18 27 1 1 1 BMET001137 C5 C 13 31.9 4 bmse001137 1 19 28 1 1 1 BMET001137 C20 C 13 34.0214 1 bmse001137 1 20 29 1 1 1 BMET001137 C13 C 13 129.6834 4 bmse001137 1 21 30 1 1 1 BMET001137 C12 C 13 130.0005 4 bmse001137 1 22 31 1 1 1 BMET001137 C1 C 13 14.0745 1 bmse001137 1 23 32 1 1 1 BMET001137 C26 C 13 173.9563 1 bmse001137 1 24 33 1 1 1 BMET001137 C25 C 13 68.5836 1 bmse001137 1 25 34 1 1 1 BMET001137 C24 C 13 66.9972 1 bmse001137 1 26 35 1 1 1 BMET001137 C23 C 13 65.0936 1 bmse001137 1 27 36 1 1 1 BMET001137 H88 H 1 3.7373 1 bmse001137 1 28 37 1 1 1 BMET001137 H87 H 1 3.7373 1 bmse001137 1 29 38 1 1 1 BMET001137 H78 H 1 3.2882 1 bmse001137 1 30 39 1 1 1 BMET001137 H79 H 1 3.2882 1 bmse001137 1 31 40 1 1 1 BMET001137 H39 H 1 3.2882 1 bmse001137 1 32 41 1 1 1 BMET001137 H40 H 1 3.2882 1 bmse001137 1 33 42 1 1 1 BMET001137 H41 H 1 3.2882 1 bmse001137 1 34 43 1 1 1 BMET001137 H43 H 1 3.2882 1 bmse001137 1 35 44 1 1 1 BMET001137 H42 H 1 3.2882 1 bmse001137 1 36 45 1 1 1 BMET001137 H44 H 1 3.2882 1 bmse001137 1 37 46 1 1 1 BMET001137 H47 H 1 3.2882 1 bmse001137 1 38 47 1 1 1 BMET001137 H46 H 1 4.2934 1 bmse001137 1 39 48 1 1 1 BMET001137 H45 H 1 4.2934 1 bmse001137 1 40 49 1 1 1 BMET001137 H80 H 1 1.283 4 bmse001137 1 41 50 1 1 1 BMET001137 H81 H 1 1.327 4 bmse001137 1 42 51 1 1 1 BMET001137 H70 H 1 1.283 4 bmse001137 1 43 52 1 1 1 BMET001137 H71 H 1 1.283 4 bmse001137 1 44 53 1 1 1 BMET001137 H68 H 1 1.2563 4 bmse001137 1 45 54 1 1 1 BMET001137 H69 H 1 1.2563 4 bmse001137 1 46 55 1 1 1 BMET001137 H54 H 1 1.2563 4 bmse001137 1 47 56 1 1 1 BMET001137 H55 H 1 1.2563 4 bmse001137 1 48 57 1 1 1 BMET001137 H56 H 1 1.283 4 bmse001137 1 49 58 1 1 1 BMET001137 H57 H 1 1.283 4 bmse001137 1 50 59 1 1 1 BMET001137 H72 H 1 1.283 4 bmse001137 1 51 60 1 1 1 BMET001137 H73 H 1 1.283 4 bmse001137 1 52 61 1 1 1 BMET001137 H66 H 1 1.283 4 bmse001137 1 53 62 1 1 1 BMET001137 H67 H 1 1.283 4 bmse001137 1 54 63 1 1 1 BMET001137 H52 H 1 1.283 4 bmse001137 1 55 64 1 1 1 BMET001137 H53 H 1 1.283 4 bmse001137 1 56 65 1 1 1 BMET001137 H58 H 1 1.5674 1 bmse001137 1 57 66 1 1 1 BMET001137 H59 H 1 1.5674 1 bmse001137 1 58 67 1 1 1 BMET001137 H74 H 1 1.467 4 bmse001137 1 59 68 1 1 1 BMET001137 H75 H 1 1.467 4 bmse001137 1 60 73 1 1 1 BMET001137 H60 H 1 1.467 4 bmse001137 1 61 74 1 1 1 BMET001137 H61 H 1 1.467 4 bmse001137 1 62 75 1 1 1 BMET001137 H48 H 1 2.3053 1 bmse001137 1 63 76 1 1 1 BMET001137 H49 H 1 2.3053 1 bmse001137 1 64 77 1 1 1 BMET001137 H76 H 1 5.3358 1 bmse001137 1 65 78 1 1 1 BMET001137 H77 H 1 5.3358 1 bmse001137 1 66 79 1 1 1 BMET001137 H63 H 1 0.8766 1 bmse001137 1 67 80 1 1 1 BMET001137 H62 H 1 0.8766 1 bmse001137 1 68 81 1 1 1 BMET001137 H38 H 1 0.8766 1 bmse001137 1 69 82 1 1 1 BMET001137 H36 H 1 3.9341 1 bmse001137 1 70 83 1 1 1 BMET001137 H37 H 1 3.8167 2 bmse001137 1 71 84 1 1 1 BMET001137 H86 H 1 3.91 2 bmse001137 1 72 85 1 1 1 BMET001137 H84 H 1 4.0619 1 bmse001137 1 73 86 1 1 1 BMET001137 H85 H 1 4.0619 1 bmse001137 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 6 bmse001137 1 1 7 bmse001137 1 1 10 bmse001137 1 1 11 bmse001137 1 2 8 bmse001137 1 2 9 bmse001137 1 2 12 bmse001137 1 2 13 bmse001137 1 2 15 bmse001137 1 2 18 bmse001137 1 3 20 bmse001137 1 3 21 bmse001137 1 4 40 bmse001137 1 4 41 bmse001137 1 4 42 bmse001137 1 4 43 bmse001137 1 4 48 bmse001137 1 4 49 bmse001137 1 4 50 bmse001137 1 4 51 bmse001137 1 5 44 bmse001137 1 5 45 bmse001137 1 5 46 bmse001137 1 5 47 bmse001137 1 5 52 bmse001137 1 5 53 bmse001137 1 5 54 bmse001137 1 5 55 bmse001137 1 5 58 bmse001137 1 5 59 bmse001137 1 5 60 bmse001137 1 5 61 bmse001137 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 bmse001137 _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 bmse001137 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 bmse001137 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001137 1 2 bmse001137 1 3 bmse001137 1 4 bmse001137 1 5 bmse001137 1 6 bmse001137 1 7 bmse001137 1 8 bmse001137 1 9 bmse001137 1 10 bmse001137 1 11 bmse001137 1 12 bmse001137 1 13 bmse001137 1 14 bmse001137 1 15 bmse001137 1 16 bmse001137 1 17 bmse001137 1 18 bmse001137 1 19 bmse001137 1 20 bmse001137 1 21 bmse001137 1 22 bmse001137 1 23 bmse001137 1 24 bmse001137 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 0.90 'relative height' bmse001137 1 2 1.48 'relative height' bmse001137 1 3 2.15 'relative height' bmse001137 1 4 1.40 'relative height' bmse001137 1 5 0.84 'relative height' bmse001137 1 6 0.82 'relative height' bmse001137 1 7 1.09 'relative height' bmse001137 1 8 2.97 'relative height' bmse001137 1 9 0.44 'relative height' bmse001137 1 10 1.24 'relative height' bmse001137 1 11 15.00 'relative height' bmse001137 1 12 1.11 'relative height' bmse001137 1 13 1.92 'relative height' bmse001137 1 14 1.22 'relative height' bmse001137 1 15 1.16 'relative height' bmse001137 1 16 3.04 'relative height' bmse001137 1 17 2.83 'relative height' bmse001137 1 18 1.21 'relative height' bmse001137 1 19 1.07 'relative height' bmse001137 1 20 8.88 'relative height' bmse001137 1 21 9.16 'relative height' bmse001137 1 22 2.20 'relative height' bmse001137 1 23 5.59 'relative height' bmse001137 1 24 2.50 'relative height' bmse001137 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 5.3500 bmse001137 1 2 1 5.3426 bmse001137 1 3 1 5.3383 bmse001137 1 4 1 5.3321 bmse001137 1 5 1 5.3249 bmse001137 1 6 1 4.2964 bmse001137 1 7 1 4.0655 bmse001137 1 8 1 3.9449 bmse001137 1 9 1 3.8188 bmse001137 1 10 1 3.7397 bmse001137 1 11 1 3.2928 bmse001137 1 12 1 2.3207 bmse001137 1 13 1 2.3055 bmse001137 1 14 1 2.2900 bmse001137 1 15 1 2.0245 bmse001137 1 16 1 2.0121 bmse001137 1 17 1 2.0002 bmse001137 1 18 1 1.9870 bmse001137 1 19 1 1.5729 bmse001137 1 20 1 1.2886 bmse001137 1 21 1 1.2659 bmse001137 1 22 1 0.8923 bmse001137 1 23 1 0.8787 bmse001137 1 24 1 0.8646 bmse001137 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 bmse001137 _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 bmse001137 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 bmse001137 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001137 3 2 bmse001137 3 3 bmse001137 3 4 bmse001137 3 5 bmse001137 3 6 bmse001137 3 7 bmse001137 3 8 bmse001137 3 9 bmse001137 3 10 bmse001137 3 11 bmse001137 3 12 bmse001137 3 13 bmse001137 3 14 bmse001137 3 15 bmse001137 3 16 bmse001137 3 17 bmse001137 3 18 bmse001137 3 19 bmse001137 3 20 bmse001137 3 21 bmse001137 3 22 bmse001137 3 23 bmse001137 3 24 bmse001137 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.39 'relative height' bmse001137 3 2 0.71 'relative height' bmse001137 3 3 1.12 'relative height' bmse001137 3 4 0.09 'relative height' bmse001137 3 5 0.09 'relative height' bmse001137 3 6 0.06 'relative height' bmse001137 3 7 0.07 'relative height' bmse001137 3 8 0.07 'relative height' bmse001137 3 9 0.13 'relative height' bmse001137 3 10 0.09 'relative height' bmse001137 3 11 0.74 'relative height' bmse001137 3 12 0.38 'relative height' bmse001137 3 13 1.20 'relative height' bmse001137 3 14 1.02 'relative height' bmse001137 3 15 0.98 'relative height' bmse001137 3 16 1.55 'relative height' bmse001137 3 17 0.66 'relative height' bmse001137 3 18 2.17 'relative height' bmse001137 3 19 0.88 'relative height' bmse001137 3 20 0.66 'relative height' bmse001137 3 21 1.79 'relative height' bmse001137 3 22 0.65 'relative height' bmse001137 3 23 1.27 'relative height' bmse001137 3 24 1.76 'relative height' bmse001137 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 1 173.9563 bmse001137 3 2 1 129.9810 bmse001137 3 3 1 129.6652 bmse001137 3 4 1 68.6824 bmse001137 3 5 1 68.6329 bmse001137 3 6 1 67.0854 bmse001137 3 7 1 66.1356 bmse001137 3 8 1 66.0784 bmse001137 3 9 1 65.2175 bmse001137 3 10 1 59.4091 bmse001137 3 11 1 54.2330 bmse001137 3 12 1 34.1152 bmse001137 3 13 1 31.9192 bmse001137 3 14 1 29.8092 bmse001137 3 15 1 29.7795 bmse001137 3 16 1 29.5564 bmse001137 3 17 1 29.3915 bmse001137 3 18 1 29.3389 bmse001137 3 19 1 29.2748 bmse001137 3 20 1 29.2593 bmse001137 3 21 1 27.2355 bmse001137 3 22 1 24.9242 bmse001137 3 23 1 22.6982 bmse001137 3 24 1 14.1494 bmse001137 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 32 173.9563 1 23 1 1 1 BMET001137 C26 bmse001137 3 10 1 14 59.4091 1 5 1 1 1 BMET001137 C22 bmse001137 3 11 1 11 54.2330 1 2 1 1 1 BMET001137 C2 bmse001137 3 12 1 28 34.1152 1 19 1 1 1 BMET001137 C20 bmse001137 3 2 1 29 129.9810 1 20 1 1 1 BMET001137 C13 bmse001137 3 21 1 25 27.2355 1 16 1 1 1 BMET001137 C14 bmse001137 3 22 1 23 24.9242 1 14 1 1 1 BMET001137 C19 bmse001137 3 24 1 31 14.1494 1 22 1 1 1 BMET001137 C1 bmse001137 3 3 1 30 129.6652 1 21 1 1 1 BMET001137 C12 bmse001137 3 4 1 33 68.6824 1 24 1 1 1 BMET001137 C25 bmse001137 3 6 1 34 67.0854 1 25 1 1 1 BMET001137 C24 bmse001137 3 8 1 10 66.0784 1 1 1 1 1 BMET001137 C21 bmse001137 3 9 1 35 65.2175 1 26 1 1 1 BMET001137 C23 bmse001137 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 bmse001137 _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 bmse001137 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 bmse001137 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001137 4 2 bmse001137 4 3 bmse001137 4 4 bmse001137 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 15.00 'relative height' bmse001137 4 2 9.64 'relative height' bmse001137 4 3 1.89 'relative height' bmse001137 4 4 1.87 'relative height' bmse001137 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 1 129.9828 bmse001137 4 2 1 129.6659 bmse001137 4 3 1 68.6846 bmse001137 4 4 1 68.6355 bmse001137 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 bmse001137 _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 bmse001137 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 bmse001137 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001137 5 2 bmse001137 5 3 bmse001137 5 4 bmse001137 5 5 bmse001137 5 6 bmse001137 5 7 bmse001137 5 8 bmse001137 5 9 bmse001137 5 10 bmse001137 5 11 bmse001137 5 12 bmse001137 5 13 bmse001137 5 14 bmse001137 5 15 bmse001137 5 16 bmse001137 5 17 bmse001137 5 18 bmse001137 5 19 bmse001137 5 20 bmse001137 5 21 bmse001137 5 22 bmse001137 5 23 bmse001137 5 24 bmse001137 5 25 bmse001137 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 -771.38 'relative height' bmse001137 5 2 -571.13 'relative height' bmse001137 5 3 -108.62 'relative height' bmse001137 5 4 -99.78 'relative height' bmse001137 5 5 85.37 'relative height' bmse001137 5 6 85.01 'relative height' bmse001137 5 7 90.55 'relative height' bmse001137 5 8 90.72 'relative height' bmse001137 5 9 163.28 'relative height' bmse001137 5 10 99.53 'relative height' bmse001137 5 11 92.80 'relative height' bmse001137 5 12 -686.12 'relative height' bmse001137 5 13 358.93 'relative height' bmse001137 5 14 802.02 'relative height' bmse001137 5 15 609.16 'relative height' bmse001137 5 16 926.27 'relative height' bmse001137 5 17 771.75 'relative height' bmse001137 5 18 355.22 'relative height' bmse001137 5 19 1073.33 'relative height' bmse001137 5 20 347.62 'relative height' bmse001137 5 21 467.85 'relative height' bmse001137 5 22 1696.33 'relative height' bmse001137 5 23 494.22 'relative height' bmse001137 5 24 936.24 'relative height' bmse001137 5 25 -770.73 'relative height' bmse001137 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 1 130.0005 bmse001137 5 2 1 129.6834 bmse001137 5 3 1 68.7028 bmse001137 5 4 1 68.6532 bmse001137 5 5 1 67.1013 bmse001137 5 6 1 67.0606 bmse001137 5 7 1 66.1527 bmse001137 5 8 1 66.0955 bmse001137 5 9 1 65.2365 bmse001137 5 10 1 59.4299 bmse001137 5 11 1 59.3942 bmse001137 5 12 1 54.2519 bmse001137 5 13 1 34.1339 bmse001137 5 14 1 31.9370 bmse001137 5 15 1 29.8273 bmse001137 5 16 1 29.7980 bmse001137 5 17 1 29.5739 bmse001137 5 18 1 29.4133 bmse001137 5 19 1 29.3575 bmse001137 5 20 1 29.2955 bmse001137 5 21 1 29.2776 bmse001137 5 22 1 27.2543 bmse001137 5 23 1 24.9426 bmse001137 5 24 1 22.7160 bmse001137 5 25 1 14.1669 bmse001137 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 bmse001137 _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 bmse001137 6 2 H 1 'Full H' 13.3375 ppm bmse001137 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 bmse001137 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001137 6 2 bmse001137 6 3 bmse001137 6 4 bmse001137 6 5 bmse001137 6 6 bmse001137 6 7 bmse001137 6 8 bmse001137 6 9 bmse001137 6 10 bmse001137 6 11 bmse001137 6 12 bmse001137 6 13 bmse001137 6 14 bmse001137 6 15 bmse001137 6 16 bmse001137 6 17 bmse001137 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 106975.24 'absolute height' bmse001137 6 2 35936.83 'absolute height' bmse001137 6 3 36419.31 'absolute height' bmse001137 6 4 38541.08 'absolute height' bmse001137 6 5 94096.38 'absolute height' bmse001137 6 6 84085.88 'absolute height' bmse001137 6 7 82960.58 'absolute height' bmse001137 6 8 537375.81 'absolute height' bmse001137 6 9 84187.44 'absolute height' bmse001137 6 10 179845.93 'absolute height' bmse001137 6 11 61681.91 'absolute height' bmse001137 6 12 365752.81 'absolute height' bmse001137 6 13 59683.08 'absolute height' bmse001137 6 14 44040.54 'absolute height' bmse001137 6 15 83185.91 'absolute height' bmse001137 6 16 5469.40 'absolute height' bmse001137 6 17 86332.26 'absolute height' bmse001137 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 1 129.7258 bmse001137 6 1 2 5.3358 bmse001137 6 2 1 68.5836 bmse001137 6 2 2 3.9341 bmse001137 6 3 1 66.9972 bmse001137 6 3 2 3.8167 bmse001137 6 4 1 66.9708 bmse001137 6 4 2 3.9100 bmse001137 6 5 1 65.9925 bmse001137 6 5 2 3.7373 bmse001137 6 6 1 65.0936 bmse001137 6 6 2 4.0619 bmse001137 6 7 1 59.3034 bmse001137 6 7 2 4.2934 bmse001137 6 8 1 54.1477 bmse001137 6 8 2 3.2882 bmse001137 6 9 1 34.0214 bmse001137 6 9 2 2.3053 bmse001137 6 10 1 27.2739 bmse001137 6 10 2 2.0041 bmse001137 6 11 1 31.9261 bmse001137 6 11 2 1.2563 bmse001137 6 12 1 29.3184 bmse001137 6 12 2 1.2801 bmse001137 6 13 1 24.7661 bmse001137 6 13 2 1.5674 bmse001137 6 14 1 22.6779 bmse001137 6 14 2 1.2801 bmse001137 6 15 1 14.0745 bmse001137 6 15 2 0.8766 bmse001137 6 16 1 31.8923 bmse001137 6 16 2 1.4659 bmse001137 6 17 1 29.7871 bmse001137 6 17 2 1.3270 bmse001137 6 stop_ save_