data_bmse001109 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001109 _Entry.Title ; Sphingomyelin ; _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/BMSE001109 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. . . bmse001109 2 Lawrence Clos L. J. II bmse001109 3 Christopher Stancic C. . . bmse001109 4 Mark Anderson M. E. . bmse001109 5 John Markley J. L. . bmse001109 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 bmse001109 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001109 spectral_peak_list 5 bmse001109 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 39 bmse001109 '1H chemical shifts' 77 bmse001109 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2016-02-17 . original BMRB . bmse001109 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001109 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001109 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001109 _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. bmse001109 1 2 Tanya Barrett T. . bmse001109 1 3 Dennis Benson D. A. bmse001109 1 4 Stephen Bryant S. H. bmse001109 1 5 Kathi Canese K. . bmse001109 1 6 Vyacheslav Chetvenin V. . bmse001109 1 7 Deanna Church D. M. bmse001109 1 8 Michael DiCuccio M. . bmse001109 1 9 Ron Edgar R. . bmse001109 1 10 Scott Federhen S. . bmse001109 1 11 Lewis Geer L. Y. bmse001109 1 13 Yuri Kapustin Y. . bmse001109 1 14 Oleg Khovayko O. . bmse001109 1 15 David Landsman D. . bmse001109 1 16 David Lipman D. J. bmse001109 1 17 Thomas Madden T. L. bmse001109 1 18 Donna Maglott D. R. bmse001109 1 19 James Ostell J. . bmse001109 1 20 Vadim Miller V. . bmse001109 1 21 Kim Pruitt K. D. bmse001109 1 22 Gregory Schuler G. D. bmse001109 1 23 Edwin Sequeira E. . bmse001109 1 24 Steven Sherry S. T. bmse001109 1 25 Karl Sirotkin K. . bmse001109 1 26 Alexandre Souvorov A. . bmse001109 1 27 Grigory Starchenko G. . bmse001109 1 28 Roman Tatusov R. L. bmse001109 1 29 Tatiana Tatusova T. A. bmse001109 1 30 Lukas Wagner L. . bmse001109 1 31 Eugene Yaschenko E. . bmse001109 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001109 _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 bmse001109 2 2 M Jofre M. F. . bmse001109 2 3 James Ellinger J. J. . bmse001109 2 4 William Westler W. M. . bmse001109 2 5 John Markley J. L. . bmse001109 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001109 _Assembly.ID 1 _Assembly.Name Sphingomyelin _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 Sphingomyelin 1 $entity_1 yes native no no bmse001109 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 BMET001109 P48 P bmse001109 1 2 1 1 1 1 BMET001109 O46 O bmse001109 1 3 1 1 1 1 BMET001109 O47 O bmse001109 1 4 1 1 1 1 BMET001109 O42 O bmse001109 1 5 1 1 1 1 BMET001109 O43 O bmse001109 1 6 1 1 1 1 BMET001109 O44 O bmse001109 1 7 1 1 1 1 BMET001109 O45 O bmse001109 1 8 1 1 1 1 BMET001109 N41 N bmse001109 1 9 1 1 1 1 BMET001109 N40 N bmse001109 1 10 1 1 1 1 BMET001109 C21 C bmse001109 1 11 1 1 1 1 BMET001109 C23 C bmse001109 1 12 1 1 1 1 BMET001109 C19 C bmse001109 1 13 1 1 1 1 BMET001109 C25 C bmse001109 1 14 1 1 1 1 BMET001109 C17 C bmse001109 1 15 1 1 1 1 BMET001109 C27 C bmse001109 1 16 1 1 1 1 BMET001109 C15 C bmse001109 1 17 1 1 1 1 BMET001109 C18 C bmse001109 1 18 1 1 1 1 BMET001109 C29 C bmse001109 1 19 1 1 1 1 BMET001109 C20 C bmse001109 1 20 1 1 1 1 BMET001109 C16 C bmse001109 1 21 1 1 1 1 BMET001109 C13 C bmse001109 1 22 1 1 1 1 BMET001109 C22 C bmse001109 1 23 1 1 1 1 BMET001109 C14 C bmse001109 1 24 1 1 1 1 BMET001109 C31 C bmse001109 1 25 1 1 1 1 BMET001109 C24 C bmse001109 1 26 1 1 1 1 BMET001109 C12 C bmse001109 1 27 1 1 1 1 BMET001109 C11 C bmse001109 1 28 1 1 1 1 BMET001109 C34 C bmse001109 1 29 1 1 1 1 BMET001109 C26 C bmse001109 1 30 1 1 1 1 BMET001109 C10 C bmse001109 1 31 1 1 1 1 BMET001109 C37 C bmse001109 1 32 1 1 1 1 BMET001109 C33 C bmse001109 1 33 1 1 1 1 BMET001109 C9 C bmse001109 1 34 1 1 1 1 BMET001109 C38 C bmse001109 1 35 1 1 1 1 BMET001109 C3 C bmse001109 1 36 1 1 1 1 BMET001109 C4 C bmse001109 1 37 1 1 1 1 BMET001109 C5 C bmse001109 1 38 1 1 1 1 BMET001109 C28 C bmse001109 1 39 1 1 1 1 BMET001109 C8 C bmse001109 1 40 1 1 1 1 BMET001109 C35 C bmse001109 1 41 1 1 1 1 BMET001109 C36 C bmse001109 1 42 1 1 1 1 BMET001109 C39 C bmse001109 1 43 1 1 1 1 BMET001109 C7 C bmse001109 1 44 1 1 1 1 BMET001109 C32 C bmse001109 1 45 1 1 1 1 BMET001109 C30 C bmse001109 1 46 1 1 1 1 BMET001109 C6 C bmse001109 1 47 1 1 1 1 BMET001109 C2 C bmse001109 1 48 1 1 1 1 BMET001109 C1 C bmse001109 1 49 1 1 1 1 BMET001109 H127 H bmse001109 1 50 1 1 1 1 BMET001109 H126 H bmse001109 1 51 1 1 1 1 BMET001109 H94 H bmse001109 1 52 1 1 1 1 BMET001109 H95 H bmse001109 1 53 1 1 1 1 BMET001109 H98 H bmse001109 1 54 1 1 1 1 BMET001109 H99 H bmse001109 1 55 1 1 1 1 BMET001109 H90 H bmse001109 1 56 1 1 1 1 BMET001109 H91 H bmse001109 1 57 1 1 1 1 BMET001109 H102 H bmse001109 1 58 1 1 1 1 BMET001109 H103 H bmse001109 1 59 1 1 1 1 BMET001109 H86 H bmse001109 1 60 1 1 1 1 BMET001109 H87 H bmse001109 1 61 1 1 1 1 BMET001109 H106 H bmse001109 1 62 1 1 1 1 BMET001109 H107 H bmse001109 1 63 1 1 1 1 BMET001109 H82 H bmse001109 1 64 1 1 1 1 BMET001109 H83 H bmse001109 1 65 1 1 1 1 BMET001109 H88 H bmse001109 1 66 1 1 1 1 BMET001109 H89 H bmse001109 1 67 1 1 1 1 BMET001109 H110 H bmse001109 1 68 1 1 1 1 BMET001109 H111 H bmse001109 1 69 1 1 1 1 BMET001109 H92 H bmse001109 1 70 1 1 1 1 BMET001109 H93 H bmse001109 1 71 1 1 1 1 BMET001109 H84 H bmse001109 1 72 1 1 1 1 BMET001109 H85 H bmse001109 1 73 1 1 1 1 BMET001109 H78 H bmse001109 1 74 1 1 1 1 BMET001109 H79 H bmse001109 1 75 1 1 1 1 BMET001109 H96 H bmse001109 1 76 1 1 1 1 BMET001109 H97 H bmse001109 1 77 1 1 1 1 BMET001109 H80 H bmse001109 1 78 1 1 1 1 BMET001109 H81 H bmse001109 1 79 1 1 1 1 BMET001109 H113 H bmse001109 1 80 1 1 1 1 BMET001109 H114 H bmse001109 1 81 1 1 1 1 BMET001109 H100 H bmse001109 1 82 1 1 1 1 BMET001109 H101 H bmse001109 1 83 1 1 1 1 BMET001109 H76 H bmse001109 1 84 1 1 1 1 BMET001109 H77 H bmse001109 1 85 1 1 1 1 BMET001109 H74 H bmse001109 1 86 1 1 1 1 BMET001109 H75 H bmse001109 1 87 1 1 1 1 BMET001109 H118 H bmse001109 1 88 1 1 1 1 BMET001109 H119 H bmse001109 1 89 1 1 1 1 BMET001109 H104 H bmse001109 1 90 1 1 1 1 BMET001109 H105 H bmse001109 1 91 1 1 1 1 BMET001109 H72 H bmse001109 1 92 1 1 1 1 BMET001109 H73 H bmse001109 1 93 1 1 1 1 BMET001109 H124 H bmse001109 1 94 1 1 1 1 BMET001109 H116 H bmse001109 1 95 1 1 1 1 BMET001109 H117 H bmse001109 1 96 1 1 1 1 BMET001109 H70 H bmse001109 1 97 1 1 1 1 BMET001109 H71 H bmse001109 1 98 1 1 1 1 BMET001109 H125 H bmse001109 1 99 1 1 1 1 BMET001109 H55 H bmse001109 1 100 1 1 1 1 BMET001109 H57 H bmse001109 1 101 1 1 1 1 BMET001109 H56 H bmse001109 1 102 1 1 1 1 BMET001109 H60 H bmse001109 1 103 1 1 1 1 BMET001109 H59 H bmse001109 1 104 1 1 1 1 BMET001109 H58 H bmse001109 1 105 1 1 1 1 BMET001109 H62 H bmse001109 1 106 1 1 1 1 BMET001109 H63 H bmse001109 1 107 1 1 1 1 BMET001109 H61 H bmse001109 1 108 1 1 1 1 BMET001109 H108 H bmse001109 1 109 1 1 1 1 BMET001109 H109 H bmse001109 1 110 1 1 1 1 BMET001109 H68 H bmse001109 1 111 1 1 1 1 BMET001109 H69 H bmse001109 1 112 1 1 1 1 BMET001109 H120 H bmse001109 1 113 1 1 1 1 BMET001109 H121 H bmse001109 1 114 1 1 1 1 BMET001109 H122 H bmse001109 1 115 1 1 1 1 BMET001109 H123 H bmse001109 1 116 1 1 1 1 BMET001109 H66 H bmse001109 1 117 1 1 1 1 BMET001109 H67 H bmse001109 1 118 1 1 1 1 BMET001109 H115 H bmse001109 1 119 1 1 1 1 BMET001109 H112 H bmse001109 1 120 1 1 1 1 BMET001109 H64 H bmse001109 1 121 1 1 1 1 BMET001109 H65 H bmse001109 1 122 1 1 1 1 BMET001109 H54 H bmse001109 1 123 1 1 1 1 BMET001109 H53 H bmse001109 1 124 1 1 1 1 BMET001109 H52 H bmse001109 1 125 1 1 1 1 BMET001109 H50 H bmse001109 1 126 1 1 1 1 BMET001109 H49 H bmse001109 1 127 1 1 1 1 BMET001109 H51 H bmse001109 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001109 _Entity.ID 1 _Entity.Name Sphingomyelin _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 BMET001109 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 703.028120999997 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 BMET001109 $chem_comp_1 bmse001109 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 bmse001109 _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 bmse001109 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 bmse001109 _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' bmse001109 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 bmse001109 _Chem_comp.ID BMET001109 _Chem_comp.Provenance BMRB _Chem_comp.Name Sphingomyelin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001109 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 127 _Chem_comp.Number_atoms_nh 48 _Chem_comp.InChI_code InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m1/s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C39H79N2O6P _Chem_comp.Formula_weight 703.028120999997 _Chem_comp.Formula_mono_iso_wt_nat 702.567574888002 _Chem_comp.Formula_mono_iso_wt_13C 741.698413570002 _Chem_comp.Formula_mono_iso_wt_15N 704.561644674002 _Chem_comp.Formula_mono_iso_wt_13C_15N 743.692483356002 _Chem_comp.Image_file_name bmse001109.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001109.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 Sphingomyelin name bmse001109 BMET001109 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 CCCCCCCCCCCCC/C=C/C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC SMILES_ISOMERIC RDKit 2015.09.2 bmse001109 BMET001109 CCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC SMILES_CANONICAL RDKit 2015.09.2 bmse001109 BMET001109 CCCCCCCCCCCCCCCC(=O)NC(C(/C=C/CCCCCCCCCCCCC)O)COP(=O)(OCC[N+](C)(C)C)[O-] SMILES OpenBabel 2.3.2 bmse001109 BMET001109 CCCCCCCCCCCCCCCC(=O)NC(C(/C=C/CCCCCCCCCCCCC)O)COP(=O)(OCC[N+](C)(C)C)[O-] SMILES_CANONICAL OpenBabel 2.3.2 bmse001109 BMET001109 CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C/CCCCCCCCCCCCC)O SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001109 BMET001109 CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(C=CCCCCCCCCCCCCC)O SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001109 BMET001109 ; InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+ ; INCHI OpenBabel 2.3.2 bmse001109 BMET001109 ; InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+ ; INCHI PUBCHEM_IUPAC na bmse001109 BMET001109 ; InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+ ; INCHI RDKit 2015.09.2 bmse001109 BMET001109 P(OCC[N+](C)(C)C)(OCC(NC(=O)CCCCCCCCCCCCCCC)C(O)C=CCCCCCCCCCCCCC)([O-])=O SMILES RDKit 2015.09.2 bmse001109 BMET001109 RWKUXQNLWDTSLO-NHQGMKOOSA-N INCHI_KEY OpenBabel 2.3.2 bmse001109 BMET001109 RWKUXQNLWDTSLO-NHQGMKOOSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001109 BMET001109 RWKUXQNLWDTSLO-NHQGMKOOSA-N INCHI_KEY RDKit 2015.09.2 bmse001109 BMET001109 InChI=1S/C39H79N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-38(42)37(36-47-48(44,45)46-35-34-41(3,4)5)40-39(43)33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+/t37-,38+/m1/s1 INCHI ALATIS 1.0 bmse001109 BMET001109 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 '[(E)-2-(hexadecanoylamino)-3-hydroxy-octadec-4-enyl] 2-(trimethylammonio)ethyl phosphate' PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001109 BMET001109 '[(E)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate' PUBCHEM_IUPAC_NAME na na bmse001109 BMET001109 '[(E)-2-(hexadecanoylamino)-3-oxidanyl-octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate' PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001109 BMET001109 '[(E)-3-hydroxy-2-(1-oxohexadecylamino)octadec-4-enyl] 2-(trimethylammonio)ethyl phosphate' PUBCHEM_IUPAC_CAS_NAME na na bmse001109 BMET001109 '[(E)-3-hydroxy-2-palmitamido-octadec-4-enyl] 2-(trimethylammonio)ethyl phosphate' PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001109 BMET001109 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 P48 P N 0 no 15.8564 -0.222 1 bmse001109 BMET001109 O46 O N 0 no 15.8564 -1.222 2 bmse001109 BMET001109 O47 O N 0 no 15.8564 0.778 3 bmse001109 BMET001109 O42 O N 0 no 17.5885 3.778 4 bmse001109 BMET001109 O43 O N 0 no 14.9904 1.278 5 bmse001109 BMET001109 O44 O N -1 no 14.8564 -0.222 6 bmse001109 BMET001109 O45 O N 0 no 16.8564 -0.222 7 bmse001109 BMET001109 N41 N N 1 no 14.1244 -3.222 8 bmse001109 BMET001109 N40 N N 0 no 15.8564 2.778 9 bmse001109 BMET001109 C21 C N 0 no 8.9282 2.778 10 bmse001109 BMET001109 C23 C N 0 no 9.7942 2.278 11 bmse001109 BMET001109 C19 C N 0 no 8.0622 2.278 12 bmse001109 BMET001109 C25 C N 0 no 10.6603 2.778 13 bmse001109 BMET001109 C17 C N 0 no 7.1962 2.778 14 bmse001109 BMET001109 C27 C N 0 no 11.5263 2.278 15 bmse001109 BMET001109 C15 C N 0 no 6.3301 2.278 16 bmse001109 BMET001109 C18 C N 0 no 24.5167 2.778 17 bmse001109 BMET001109 C29 C N 0 no 12.3923 2.778 18 bmse001109 BMET001109 C20 C N 0 no 23.6506 2.278 19 bmse001109 BMET001109 C16 C N 0 no 25.3827 2.278 20 bmse001109 BMET001109 C13 C N 0 no 5.4641 2.778 21 bmse001109 BMET001109 C22 C N 0 no 22.7846 2.778 22 bmse001109 BMET001109 C14 C N 0 no 26.2487 2.778 23 bmse001109 BMET001109 C31 C N 0 no 13.2583 2.278 24 bmse001109 BMET001109 C24 C N 0 no 21.9186 2.278 25 bmse001109 BMET001109 C12 C N 0 no 27.1147 2.278 26 bmse001109 BMET001109 C11 C N 0 no 4.5981 2.278 27 bmse001109 BMET001109 C34 C N 0 no 14.9904 -2.722 28 bmse001109 BMET001109 C26 C N 0 no 21.0526 2.778 29 bmse001109 BMET001109 C10 C N 0 no 27.9808 2.778 30 bmse001109 BMET001109 C37 C N 0 no 16.7224 2.278 31 bmse001109 BMET001109 C33 C N 0 no 14.1244 2.778 32 bmse001109 BMET001109 C9 C N 0 no 3.732 2.778 33 bmse001109 BMET001109 C38 C N 0 no 17.5885 2.778 34 bmse001109 BMET001109 C3 C N 0 no 13.2583 -3.722 35 bmse001109 BMET001109 C4 C N 0 no 14.6244 -4.088 36 bmse001109 BMET001109 C5 C N 0 no 13.6244 -2.356 37 bmse001109 BMET001109 C28 C N 0 no 20.1865 2.278 38 bmse001109 BMET001109 C8 C N 0 no 28.8468 2.278 39 bmse001109 BMET001109 C35 C N 0 no 14.9904 -1.722 40 bmse001109 BMET001109 C36 C N 0 no 16.7224 1.278 41 bmse001109 BMET001109 C39 C N 0 no 14.9904 2.278 42 bmse001109 BMET001109 C7 C N 0 no 2.866 2.278 43 bmse001109 BMET001109 C32 C N 0 no 18.4545 2.278 44 bmse001109 BMET001109 C30 C N 0 no 19.3205 2.778 45 bmse001109 BMET001109 C6 C N 0 no 29.7128 2.778 46 bmse001109 BMET001109 C2 C N 0 no 2.0 2.778 47 bmse001109 BMET001109 C1 C N 0 no 30.5788 2.278 48 bmse001109 BMET001109 H127 H N 0 no 9.3267 3.253 49 bmse001109 BMET001109 H126 H N 0 no 8.5297 3.253 50 bmse001109 BMET001109 H94 H N 0 no 9.3957 1.8031 51 bmse001109 BMET001109 H95 H N 0 no 10.1928 1.8031 52 bmse001109 BMET001109 H98 H N 0 no 7.6636 1.8031 53 bmse001109 BMET001109 H99 H N 0 no 8.4607 1.8031 54 bmse001109 BMET001109 H90 H N 0 no 11.0588 3.253 55 bmse001109 BMET001109 H91 H N 0 no 10.2617 3.253 56 bmse001109 BMET001109 H102 H N 0 no 7.5947 3.253 57 bmse001109 BMET001109 H103 H N 0 no 6.7976 3.253 58 bmse001109 BMET001109 H86 H N 0 no 11.1278 1.8031 59 bmse001109 BMET001109 H87 H N 0 no 11.9248 1.8031 60 bmse001109 BMET001109 H106 H N 0 no 5.9316 1.8031 61 bmse001109 BMET001109 H107 H N 0 no 6.7287 1.8031 62 bmse001109 BMET001109 H82 H N 0 no 24.9152 3.253 63 bmse001109 BMET001109 H83 H N 0 no 24.1181 3.253 64 bmse001109 BMET001109 H88 H N 0 no 12.7908 3.253 65 bmse001109 BMET001109 H89 H N 0 no 11.9938 3.253 66 bmse001109 BMET001109 H110 H N 0 no 23.2521 1.8031 67 bmse001109 BMET001109 H111 H N 0 no 24.0492 1.8031 68 bmse001109 BMET001109 H92 H N 0 no 24.9842 1.8031 69 bmse001109 BMET001109 H93 H N 0 no 25.7812 1.8031 70 bmse001109 BMET001109 H84 H N 0 no 5.8626 3.253 71 bmse001109 BMET001109 H85 H N 0 no 5.0656 3.253 72 bmse001109 BMET001109 H78 H N 0 no 23.1831 3.253 73 bmse001109 BMET001109 H79 H N 0 no 22.3861 3.253 74 bmse001109 BMET001109 H96 H N 0 no 26.6472 3.253 75 bmse001109 BMET001109 H97 H N 0 no 25.8502 3.253 76 bmse001109 BMET001109 H80 H N 0 no 12.8598 1.8031 77 bmse001109 BMET001109 H81 H N 0 no 13.6569 1.8031 78 bmse001109 BMET001109 H113 H N 0 no 21.5201 1.8031 79 bmse001109 BMET001109 H114 H N 0 no 22.3171 1.8031 80 bmse001109 BMET001109 H100 H N 0 no 26.7162 1.8031 81 bmse001109 BMET001109 H101 H N 0 no 27.5133 1.8031 82 bmse001109 BMET001109 H76 H N 0 no 4.1996 1.8031 83 bmse001109 BMET001109 H77 H N 0 no 4.9966 1.8031 84 bmse001109 BMET001109 H74 H N 0 no 15.2024 -3.3046 85 bmse001109 BMET001109 H75 H N 0 no 15.601 -2.6143 86 bmse001109 BMET001109 H118 H N 0 no 21.4511 3.253 87 bmse001109 BMET001109 H119 H N 0 no 20.654 3.253 88 bmse001109 BMET001109 H104 H N 0 no 28.3793 3.253 89 bmse001109 BMET001109 H105 H N 0 no 27.5822 3.253 90 bmse001109 BMET001109 H72 H N 0 no 16.1855 1.968 91 bmse001109 BMET001109 H73 H N 0 no 14.5229 3.253 92 bmse001109 BMET001109 H124 H N 0 no 13.7258 3.253 93 bmse001109 BMET001109 H116 H N 0 no 4.1306 3.253 94 bmse001109 BMET001109 H117 H N 0 no 3.3335 3.253 95 bmse001109 BMET001109 H70 H N 0 no 18.1254 3.088 96 bmse001109 BMET001109 H71 H N 0 no 14.1613 -2.046 97 bmse001109 BMET001109 H125 H N 0 no 13.3144 -1.819 98 bmse001109 BMET001109 H55 H N 0 no 13.0874 -2.666 99 bmse001109 BMET001109 H57 H N 0 no 14.0874 -4.398 100 bmse001109 BMET001109 H56 H N 0 no 14.9344 -4.625 101 bmse001109 BMET001109 H60 H N 0 no 15.1613 -3.778 102 bmse001109 BMET001109 H59 H N 0 no 12.9483 -3.185 103 bmse001109 BMET001109 H58 H N 0 no 12.7214 -4.032 104 bmse001109 BMET001109 H62 H N 0 no 13.5683 -4.2589 105 bmse001109 BMET001109 H63 H N 0 no 19.788 1.8031 106 bmse001109 BMET001109 H61 H N 0 no 20.5851 1.8031 107 bmse001109 BMET001109 H108 H N 0 no 28.4483 1.8031 108 bmse001109 BMET001109 H109 H N 0 no 29.2453 1.8031 109 bmse001109 BMET001109 H68 H N 0 no 14.7783 -1.1394 110 bmse001109 BMET001109 H69 H N 0 no 14.3798 -1.8296 111 bmse001109 BMET001109 H120 H N 0 no 15.8564 3.398 112 bmse001109 BMET001109 H121 H N 0 no 16.9345 0.6954 113 bmse001109 BMET001109 H122 H N 0 no 17.333 1.3857 114 bmse001109 BMET001109 H123 H N 0 no 2.4675 1.8031 115 bmse001109 BMET001109 H66 H N 0 no 3.2646 1.8031 116 bmse001109 BMET001109 H67 H N 0 no 18.4545 1.658 117 bmse001109 BMET001109 H115 H N 0 no 19.3205 3.398 118 bmse001109 BMET001109 H112 H N 0 no 30.1113 3.253 119 bmse001109 BMET001109 H64 H N 0 no 29.3143 3.253 120 bmse001109 BMET001109 H65 H N 0 no 2.31 3.315 121 bmse001109 BMET001109 H54 H N 0 no 1.4631 3.088 122 bmse001109 BMET001109 H53 H N 0 no 1.69 2.2411 123 bmse001109 BMET001109 H52 H N 0 no 30.2688 1.7411 124 bmse001109 BMET001109 H50 H N 0 no 31.1158 1.968 125 bmse001109 BMET001109 H49 H N 0 no 30.8888 2.815 126 bmse001109 BMET001109 H51 H N 0 no 18.1254 4.088 127 bmse001109 BMET001109 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 P48 O46 no N 1 bmse001109 BMET001109 2 covalent SING P48 O47 no N 2 bmse001109 BMET001109 3 covalent SING P48 O44 no N 3 bmse001109 BMET001109 4 covalent DOUB P48 O45 no N 4 bmse001109 BMET001109 5 covalent SING O46 C35 no N 5 bmse001109 BMET001109 6 covalent SING O47 C36 no N 6 bmse001109 BMET001109 7 covalent SING O42 C38 no N 7 bmse001109 BMET001109 8 covalent SING O42 H51 no N 8 bmse001109 BMET001109 9 carbonyl DOUB O43 C39 no N 9 bmse001109 BMET001109 10 covalent SING N41 C34 no N 10 bmse001109 BMET001109 11 covalent SING N41 C3 no N 11 bmse001109 BMET001109 12 covalent SING N41 C4 no N 12 bmse001109 BMET001109 13 covalent SING N41 C5 no N 13 bmse001109 BMET001109 14 covalent SING N40 C37 no N 14 bmse001109 BMET001109 15 amide SING N40 C39 no N 15 bmse001109 BMET001109 16 covalent SING N40 H120 no N 16 bmse001109 BMET001109 17 covalent SING C21 C23 no N 17 bmse001109 BMET001109 18 covalent SING C21 C19 no N 18 bmse001109 BMET001109 19 covalent SING C21 H127 no N 19 bmse001109 BMET001109 20 covalent SING C21 H126 no N 20 bmse001109 BMET001109 21 covalent SING C23 C25 no N 21 bmse001109 BMET001109 22 covalent SING C23 H94 no N 22 bmse001109 BMET001109 23 covalent SING C23 H95 no N 23 bmse001109 BMET001109 24 covalent SING C19 C17 no N 24 bmse001109 BMET001109 25 covalent SING C19 H98 no N 25 bmse001109 BMET001109 26 covalent SING C19 H99 no N 26 bmse001109 BMET001109 27 covalent SING C25 C27 no N 27 bmse001109 BMET001109 28 covalent SING C25 H90 no N 28 bmse001109 BMET001109 29 covalent SING C25 H91 no N 29 bmse001109 BMET001109 30 covalent SING C17 C15 no N 30 bmse001109 BMET001109 31 covalent SING C17 H102 no N 31 bmse001109 BMET001109 32 covalent SING C17 H103 no N 32 bmse001109 BMET001109 33 covalent SING C27 C29 no N 33 bmse001109 BMET001109 34 covalent SING C27 H86 no N 34 bmse001109 BMET001109 35 covalent SING C27 H87 no N 35 bmse001109 BMET001109 36 covalent SING C15 C13 no N 36 bmse001109 BMET001109 37 covalent SING C15 H106 no N 37 bmse001109 BMET001109 38 covalent SING C15 H107 no N 38 bmse001109 BMET001109 39 covalent SING C18 C20 no N 39 bmse001109 BMET001109 40 covalent SING C18 C16 no N 40 bmse001109 BMET001109 41 covalent SING C18 H82 no N 41 bmse001109 BMET001109 42 covalent SING C18 H83 no N 42 bmse001109 BMET001109 43 covalent SING C29 C31 no N 43 bmse001109 BMET001109 44 covalent SING C29 H88 no N 44 bmse001109 BMET001109 45 covalent SING C29 H89 no N 45 bmse001109 BMET001109 46 covalent SING C20 C22 no N 46 bmse001109 BMET001109 47 covalent SING C20 H110 no N 47 bmse001109 BMET001109 48 covalent SING C20 H111 no N 48 bmse001109 BMET001109 49 covalent SING C16 C14 no N 49 bmse001109 BMET001109 50 covalent SING C16 H92 no N 50 bmse001109 BMET001109 51 covalent SING C16 H93 no N 51 bmse001109 BMET001109 52 covalent SING C13 C11 no N 52 bmse001109 BMET001109 53 covalent SING C13 H84 no N 53 bmse001109 BMET001109 54 covalent SING C13 H85 no N 54 bmse001109 BMET001109 55 covalent SING C22 C24 no N 55 bmse001109 BMET001109 56 covalent SING C22 H78 no N 56 bmse001109 BMET001109 57 covalent SING C22 H79 no N 57 bmse001109 BMET001109 58 covalent SING C14 C12 no N 58 bmse001109 BMET001109 59 covalent SING C14 H96 no N 59 bmse001109 BMET001109 60 covalent SING C14 H97 no N 60 bmse001109 BMET001109 61 covalent SING C31 C33 no N 61 bmse001109 BMET001109 62 covalent SING C31 H80 no N 62 bmse001109 BMET001109 63 covalent SING C31 H81 no N 63 bmse001109 BMET001109 64 covalent SING C24 C26 no N 64 bmse001109 BMET001109 65 covalent SING C24 H113 no N 65 bmse001109 BMET001109 66 covalent SING C24 H114 no N 66 bmse001109 BMET001109 67 covalent SING C12 C10 no N 67 bmse001109 BMET001109 68 covalent SING C12 H100 no N 68 bmse001109 BMET001109 69 covalent SING C12 H101 no N 69 bmse001109 BMET001109 70 covalent SING C11 C9 no N 70 bmse001109 BMET001109 71 covalent SING C11 H76 no N 71 bmse001109 BMET001109 72 covalent SING C11 H77 no N 72 bmse001109 BMET001109 73 covalent SING C34 C35 no N 73 bmse001109 BMET001109 74 covalent SING C34 H74 no N 74 bmse001109 BMET001109 75 covalent SING C34 H75 no N 75 bmse001109 BMET001109 76 covalent SING C26 C28 no N 76 bmse001109 BMET001109 77 covalent SING C26 H118 no N 77 bmse001109 BMET001109 78 covalent SING C26 H119 no N 78 bmse001109 BMET001109 79 covalent SING C10 C8 no N 79 bmse001109 BMET001109 80 covalent SING C10 H104 no N 80 bmse001109 BMET001109 81 covalent SING C10 H105 no N 81 bmse001109 BMET001109 82 covalent SING C37 C38 no N 82 bmse001109 BMET001109 83 covalent SING C37 C36 no N 83 bmse001109 BMET001109 84 covalent SING C37 H72 no N 84 bmse001109 BMET001109 85 covalent SING C33 C39 no N 85 bmse001109 BMET001109 86 covalent SING C33 H73 no N 86 bmse001109 BMET001109 87 covalent SING C33 H124 no N 87 bmse001109 BMET001109 88 covalent SING C9 C7 no N 88 bmse001109 BMET001109 89 covalent SING C9 H116 no N 89 bmse001109 BMET001109 90 covalent SING C9 H117 no N 90 bmse001109 BMET001109 91 covalent SING C38 C32 no N 91 bmse001109 BMET001109 92 covalent SING C38 H70 no N 92 bmse001109 BMET001109 93 covalent SING C3 H59 no N 93 bmse001109 BMET001109 94 covalent SING C3 H58 no N 94 bmse001109 BMET001109 95 covalent SING C3 H62 no N 95 bmse001109 BMET001109 96 covalent SING C4 H57 no N 96 bmse001109 BMET001109 97 covalent SING C4 H56 no N 97 bmse001109 BMET001109 98 covalent SING C4 H60 no N 98 bmse001109 BMET001109 99 covalent SING C5 H71 no N 99 bmse001109 BMET001109 100 covalent SING C5 H125 no N 100 bmse001109 BMET001109 101 covalent SING C5 H55 no N 101 bmse001109 BMET001109 102 covalent SING C28 C30 no N 102 bmse001109 BMET001109 103 covalent SING C28 H63 no N 103 bmse001109 BMET001109 104 covalent SING C28 H61 no N 104 bmse001109 BMET001109 105 covalent SING C8 C6 no N 105 bmse001109 BMET001109 106 covalent SING C8 H108 no N 106 bmse001109 BMET001109 107 covalent SING C8 H109 no N 107 bmse001109 BMET001109 108 covalent SING C35 H68 no N 108 bmse001109 BMET001109 109 covalent SING C35 H69 no N 109 bmse001109 BMET001109 110 covalent SING C36 H121 no N 110 bmse001109 BMET001109 111 covalent SING C36 H122 no N 111 bmse001109 BMET001109 112 covalent SING C7 C2 no N 112 bmse001109 BMET001109 113 covalent SING C7 H123 no N 113 bmse001109 BMET001109 114 covalent SING C7 H66 no N 114 bmse001109 BMET001109 115 covalent DOUB C32 C30 no E 115 bmse001109 BMET001109 116 covalent SING C32 H67 no N 116 bmse001109 BMET001109 117 covalent SING C30 H115 no N 117 bmse001109 BMET001109 118 covalent SING C6 C1 no N 118 bmse001109 BMET001109 119 covalent SING C6 H112 no N 119 bmse001109 BMET001109 120 covalent SING C6 H64 no N 120 bmse001109 BMET001109 121 covalent SING C2 H65 no N 121 bmse001109 BMET001109 122 covalent SING C2 H54 no N 122 bmse001109 BMET001109 123 covalent SING C2 H53 no N 123 bmse001109 BMET001109 124 covalent SING C1 H52 no N 124 bmse001109 BMET001109 125 covalent SING C1 H50 no N 125 bmse001109 BMET001109 126 covalent SING C1 H49 no N 126 bmse001109 BMET001109 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 12049462 cid bmse001109 BMET001109 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 bmse001109 BMET001109 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001109 _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 Sphingomyelin 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM 'Avanti Polar Lipids, Inc.' Sphingomyelin 860061 bmse001109 1 2 Chloroform-d . . . . . solvent 65.0 % . . . bmse001109 1 3 Methanol-d4 . . . . . solvent 35.0 % . . . bmse001109 1 4 TMS . . . . . reference 0.05 % . . . bmse001109 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 bmse001109 _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 bmse001109 1 temperature 298 0.1 K bmse001109 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001109 _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 bmse001109 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001109 1 'data analysis' bmse001109 1 'peak picking' bmse001109 1 processing bmse001109 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001109 _Software.ID 2 _Software.Name NMRbot _Software.Version 20140226 loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001109 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001109 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001109 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 bmse001109 _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 bmse001109 _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 bmse001109 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001109 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001109 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001109 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001109 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001109 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001109 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001109 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001109 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001109 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' bmse001109 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001109 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001109 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001109 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001109 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001109 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001109 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001109 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001109 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001109 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001109 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001109 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001109 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001109 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001109 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001109 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001109 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001109 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001109 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001109 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001109 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001109 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001109 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001109 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 bmse001109 _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 bmse001109 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001109 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 bmse001109 _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 bmse001109 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001109 1 3 '1D 13C' 1 $sample_1 bmse001109 1 4 '1D DEPT90' 1 $sample_1 bmse001109 1 5 '1D DEPT135' 1 $sample_1 bmse001109 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001109 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001109 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001109 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001109 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 bmse001109 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 BMET001109 C21 C 13 29.68 4 bmse001109 1 2 11 1 1 1 BMET001109 C23 C 13 32.3727 4 bmse001109 1 3 12 1 1 1 BMET001109 C19 C 13 29.68 4 bmse001109 1 4 13 1 1 1 BMET001109 C25 C 13 29.68 4 bmse001109 1 5 14 1 1 1 BMET001109 C17 C 13 29.68 4 bmse001109 1 6 15 1 1 1 BMET001109 C27 C 13 29.68 4 bmse001109 1 7 16 1 1 1 BMET001109 C15 C 13 29.68 4 bmse001109 1 8 17 1 1 1 BMET001109 C18 C 13 29.68 4 bmse001109 1 9 18 1 1 1 BMET001109 C29 C 13 29.68 4 bmse001109 1 10 19 1 1 1 BMET001109 C20 C 13 29.68 4 bmse001109 1 11 20 1 1 1 BMET001109 C16 C 13 29.68 4 bmse001109 1 12 21 1 1 1 BMET001109 C13 C 13 29.68 4 bmse001109 1 13 22 1 1 1 BMET001109 C22 C 13 29.68 4 bmse001109 1 14 23 1 1 1 BMET001109 C14 C 13 29.68 4 bmse001109 1 15 24 1 1 1 BMET001109 C31 C 13 26.4017 1 bmse001109 1 16 25 1 1 1 BMET001109 C24 C 13 29.68 4 bmse001109 1 17 26 1 1 1 BMET001109 C12 C 13 29.68 4 bmse001109 1 18 27 1 1 1 BMET001109 C11 C 13 29.68 4 bmse001109 1 19 28 1 1 1 BMET001109 C34 C 13 66.6254 1 bmse001109 1 20 29 1 1 1 BMET001109 C26 C 13 29.68 4 bmse001109 1 21 30 1 1 1 BMET001109 C10 C 13 29.68 4 bmse001109 1 22 31 1 1 1 BMET001109 C37 C 13 54.2209 1 bmse001109 1 23 32 1 1 1 BMET001109 C33 C 13 36.9049 1 bmse001109 1 24 33 1 1 1 BMET001109 C9 C 13 29.68 4 bmse001109 1 25 34 1 1 1 BMET001109 C38 C 13 71.2386 1 bmse001109 1 26 35 1 1 1 BMET001109 C3 C 13 54.3307 1 bmse001109 1 27 36 1 1 1 BMET001109 C4 C 13 54.3307 1 bmse001109 1 28 37 1 1 1 BMET001109 C5 C 13 54.3307 1 bmse001109 1 29 38 1 1 1 BMET001109 C28 C 13 32.6605 1 bmse001109 1 30 39 1 1 1 BMET001109 C8 C 13 29.68 4 bmse001109 1 31 40 1 1 1 BMET001109 C35 C 13 59.2698 1 bmse001109 1 32 41 1 1 1 BMET001109 C36 C 13 64.9015 1 bmse001109 1 33 42 1 1 1 BMET001109 C39 C 13 174.8025 1 bmse001109 1 34 43 1 1 1 BMET001109 C7 C 13 23.0925 1 bmse001109 1 35 44 1 1 1 BMET001109 C32 C 13 129.5992 1 bmse001109 1 36 45 1 1 1 BMET001109 C30 C 13 134.7495 1 bmse001109 1 37 46 1 1 1 BMET001109 C6 C 13 23.0925 1 bmse001109 1 38 47 1 1 1 BMET001109 C2 C 13 14.4598 1 bmse001109 1 39 48 1 1 1 BMET001109 C1 C 13 14.4598 1 bmse001109 1 40 49 1 1 1 BMET001109 H127 H 1 1.2652 4 bmse001109 1 41 50 1 1 1 BMET001109 H126 H 1 1.2652 4 bmse001109 1 42 51 1 1 1 BMET001109 H94 H 1 1.2652 4 bmse001109 1 43 52 1 1 1 BMET001109 H95 H 1 1.2652 4 bmse001109 1 44 53 1 1 1 BMET001109 H98 H 1 1.2652 4 bmse001109 1 45 54 1 1 1 BMET001109 H99 H 1 1.2652 4 bmse001109 1 46 55 1 1 1 BMET001109 H90 H 1 1.2652 4 bmse001109 1 47 56 1 1 1 BMET001109 H91 H 1 1.2652 4 bmse001109 1 48 57 1 1 1 BMET001109 H102 H 1 1.2652 4 bmse001109 1 49 58 1 1 1 BMET001109 H103 H 1 1.2652 4 bmse001109 1 50 59 1 1 1 BMET001109 H86 H 1 1.2652 4 bmse001109 1 51 60 1 1 1 BMET001109 H87 H 1 1.2652 4 bmse001109 1 52 61 1 1 1 BMET001109 H106 H 1 1.2652 4 bmse001109 1 53 62 1 1 1 BMET001109 H107 H 1 1.2652 4 bmse001109 1 54 63 1 1 1 BMET001109 H82 H 1 1.2652 4 bmse001109 1 55 64 1 1 1 BMET001109 H83 H 1 1.2652 4 bmse001109 1 56 65 1 1 1 BMET001109 H88 H 1 1.2652 4 bmse001109 1 57 66 1 1 1 BMET001109 H89 H 1 1.2652 4 bmse001109 1 58 67 1 1 1 BMET001109 H110 H 1 1.2652 4 bmse001109 1 59 68 1 1 1 BMET001109 H111 H 1 1.2767 4 bmse001109 1 60 69 1 1 1 BMET001109 H92 H 1 1.2767 4 bmse001109 1 61 70 1 1 1 BMET001109 H93 H 1 1.2767 4 bmse001109 1 62 71 1 1 1 BMET001109 H84 H 1 1.2767 4 bmse001109 1 63 72 1 1 1 BMET001109 H85 H 1 1.2767 4 bmse001109 1 64 73 1 1 1 BMET001109 H78 H 1 1.2767 4 bmse001109 1 65 74 1 1 1 BMET001109 H79 H 1 1.2767 4 bmse001109 1 66 75 1 1 1 BMET001109 H96 H 1 1.2767 4 bmse001109 1 67 76 1 1 1 BMET001109 H97 H 1 1.2767 4 bmse001109 1 68 77 1 1 1 BMET001109 H80 H 1 1.5796 1 bmse001109 1 69 78 1 1 1 BMET001109 H81 H 1 1.5796 1 bmse001109 1 70 79 1 1 1 BMET001109 H113 H 1 1.2767 4 bmse001109 1 71 80 1 1 1 BMET001109 H114 H 1 1.2767 4 bmse001109 1 72 81 1 1 1 BMET001109 H100 H 1 1.2767 4 bmse001109 1 73 82 1 1 1 BMET001109 H101 H 1 1.2767 4 bmse001109 1 74 83 1 1 1 BMET001109 H76 H 1 1.2767 4 bmse001109 1 75 84 1 1 1 BMET001109 H77 H 1 1.2767 4 bmse001109 1 76 85 1 1 1 BMET001109 H74 H 1 3.5884 1 bmse001109 1 77 86 1 1 1 BMET001109 H75 H 1 3.5884 1 bmse001109 1 78 87 1 1 1 BMET001109 H118 H 1 1.2767 4 bmse001109 1 79 88 1 1 1 BMET001109 H119 H 1 1.2767 4 bmse001109 1 80 89 1 1 1 BMET001109 H104 H 1 1.2767 4 bmse001109 1 81 90 1 1 1 BMET001109 H105 H 1 1.2767 4 bmse001109 1 82 91 1 1 1 BMET001109 H72 H 1 3.9169 1 bmse001109 1 83 92 1 1 1 BMET001109 H73 H 1 2.17 1 bmse001109 1 84 93 1 1 1 BMET001109 H124 H 1 2.17 1 bmse001109 1 85 94 1 1 1 BMET001109 H116 H 1 1.2767 4 bmse001109 1 86 95 1 1 1 BMET001109 H117 H 1 1.2767 4 bmse001109 1 87 96 1 1 1 BMET001109 H70 H 1 4.063 1 bmse001109 1 88 97 1 1 1 BMET001109 H71 H 1 3.2086 1 bmse001109 1 89 98 1 1 1 BMET001109 H125 H 1 3.2086 1 bmse001109 1 90 99 1 1 1 BMET001109 H55 H 1 3.2086 1 bmse001109 1 91 100 1 1 1 BMET001109 H57 H 1 3.2086 1 bmse001109 1 92 101 1 1 1 BMET001109 H56 H 1 3.2086 1 bmse001109 1 93 102 1 1 1 BMET001109 H60 H 1 3.2086 1 bmse001109 1 94 103 1 1 1 BMET001109 H59 H 1 3.2086 1 bmse001109 1 95 104 1 1 1 BMET001109 H58 H 1 3.2086 1 bmse001109 1 96 105 1 1 1 BMET001109 H62 H 1 3.2086 1 bmse001109 1 97 106 1 1 1 BMET001109 H63 H 1 2.0205 1 bmse001109 1 98 107 1 1 1 BMET001109 H61 H 1 2.0205 1 bmse001109 1 99 108 1 1 1 BMET001109 H108 H 1 1.2652 4 bmse001109 1 100 109 1 1 1 BMET001109 H109 H 1 1.2652 4 bmse001109 1 101 110 1 1 1 BMET001109 H68 H 1 4.2409 1 bmse001109 1 102 111 1 1 1 BMET001109 H69 H 1 4.2409 1 bmse001109 1 103 113 1 1 1 BMET001109 H121 H 1 3.8792 2 bmse001109 1 104 114 1 1 1 BMET001109 H122 H 1 4.17 2 bmse001109 1 105 115 1 1 1 BMET001109 H123 H 1 1.2882 1 bmse001109 1 106 116 1 1 1 BMET001109 H66 H 1 1.2882 1 bmse001109 1 107 117 1 1 1 BMET001109 H67 H 1 5.4434 1 bmse001109 1 108 118 1 1 1 BMET001109 H115 H 1 5.7083 1 bmse001109 1 109 119 1 1 1 BMET001109 H112 H 1 1.2882 1 bmse001109 1 110 120 1 1 1 BMET001109 H64 H 1 1.2882 1 bmse001109 1 111 121 1 1 1 BMET001109 H65 H 1 0.8856 1 bmse001109 1 112 122 1 1 1 BMET001109 H54 H 1 0.8856 1 bmse001109 1 113 123 1 1 1 BMET001109 H53 H 1 0.8856 1 bmse001109 1 114 124 1 1 1 BMET001109 H52 H 1 0.8856 1 bmse001109 1 115 125 1 1 1 BMET001109 H50 H 1 0.8856 1 bmse001109 1 116 126 1 1 1 BMET001109 H49 H 1 0.8856 1 bmse001109 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 bmse001109 1 1 2 bmse001109 1 1 3 bmse001109 1 1 4 bmse001109 1 1 5 bmse001109 1 1 6 bmse001109 1 1 7 bmse001109 1 1 8 bmse001109 1 1 9 bmse001109 1 1 10 bmse001109 1 1 11 bmse001109 1 1 12 bmse001109 1 1 13 bmse001109 1 1 14 bmse001109 1 1 16 bmse001109 1 1 17 bmse001109 1 1 18 bmse001109 1 1 20 bmse001109 1 1 21 bmse001109 1 1 24 bmse001109 1 1 30 bmse001109 1 2 40 bmse001109 1 2 41 bmse001109 1 2 42 bmse001109 1 2 43 bmse001109 1 2 44 bmse001109 1 2 45 bmse001109 1 2 46 bmse001109 1 2 47 bmse001109 1 2 48 bmse001109 1 2 49 bmse001109 1 2 50 bmse001109 1 2 51 bmse001109 1 2 52 bmse001109 1 2 53 bmse001109 1 2 54 bmse001109 1 2 55 bmse001109 1 2 56 bmse001109 1 2 57 bmse001109 1 2 58 bmse001109 1 2 59 bmse001109 1 2 60 bmse001109 1 2 61 bmse001109 1 2 62 bmse001109 1 2 63 bmse001109 1 2 64 bmse001109 1 2 65 bmse001109 1 2 66 bmse001109 1 2 67 bmse001109 1 2 70 bmse001109 1 2 71 bmse001109 1 2 72 bmse001109 1 2 73 bmse001109 1 2 74 bmse001109 1 2 75 bmse001109 1 2 78 bmse001109 1 2 79 bmse001109 1 2 80 bmse001109 1 2 81 bmse001109 1 2 85 bmse001109 1 2 86 bmse001109 1 2 99 bmse001109 1 2 100 bmse001109 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 bmse001109 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 16.03 ppm bmse001109 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 bmse001109 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001109 1 2 bmse001109 1 3 bmse001109 1 4 bmse001109 1 5 bmse001109 1 6 bmse001109 1 7 bmse001109 1 8 bmse001109 1 9 bmse001109 1 10 bmse001109 1 11 bmse001109 1 12 bmse001109 1 13 bmse001109 1 14 bmse001109 1 15 bmse001109 1 16 bmse001109 1 17 bmse001109 1 18 bmse001109 1 19 bmse001109 1 20 bmse001109 1 21 bmse001109 1 22 bmse001109 1 23 bmse001109 1 24 bmse001109 1 25 bmse001109 1 26 bmse001109 1 27 bmse001109 1 28 bmse001109 1 29 bmse001109 1 30 bmse001109 1 31 bmse001109 1 32 bmse001109 1 33 bmse001109 1 34 bmse001109 1 35 bmse001109 1 36 bmse001109 1 37 bmse001109 1 38 bmse001109 1 39 bmse001109 1 40 bmse001109 1 41 bmse001109 1 42 bmse001109 1 43 bmse001109 1 44 bmse001109 1 45 bmse001109 1 46 bmse001109 1 47 bmse001109 1 48 bmse001109 1 49 bmse001109 1 50 bmse001109 1 51 bmse001109 1 52 bmse001109 1 53 bmse001109 1 54 bmse001109 1 55 bmse001109 1 56 bmse001109 1 57 bmse001109 1 58 bmse001109 1 59 bmse001109 1 60 bmse001109 1 61 bmse001109 1 62 bmse001109 1 63 bmse001109 1 64 bmse001109 1 65 bmse001109 1 66 bmse001109 1 67 bmse001109 1 68 bmse001109 1 69 bmse001109 1 70 bmse001109 1 71 bmse001109 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 0.07 'relative height' bmse001109 1 2 0.14 'relative height' bmse001109 1 3 0.11 'relative height' bmse001109 1 4 0.18 'relative height' bmse001109 1 5 0.08 'relative height' bmse001109 1 6 0.15 'relative height' bmse001109 1 7 0.15 'relative height' bmse001109 1 8 0.12 'relative height' bmse001109 1 9 0.12 'relative height' bmse001109 1 10 2.78 'relative height' bmse001109 1 11 0.13 'relative height' bmse001109 1 12 0.13 'relative height' bmse001109 1 13 0.13 'relative height' bmse001109 1 14 0.13 'relative height' bmse001109 1 15 0.12 'relative height' bmse001109 1 16 0.12 'relative height' bmse001109 1 17 0.12 'relative height' bmse001109 1 18 0.17 'relative height' bmse001109 1 19 0.10 'relative height' bmse001109 1 20 0.10 'relative height' bmse001109 1 21 0.09 'relative height' bmse001109 1 22 0.13 'relative height' bmse001109 1 23 0.27 'relative height' bmse001109 1 24 0.17 'relative height' bmse001109 1 25 0.15 'relative height' bmse001109 1 26 0.16 'relative height' bmse001109 1 27 0.13 'relative height' bmse001109 1 28 0.13 'relative height' bmse001109 1 29 0.20 'relative height' bmse001109 1 30 0.09 'relative height' bmse001109 1 31 0.13 'relative height' bmse001109 1 32 0.15 'relative height' bmse001109 1 33 0.09 'relative height' bmse001109 1 34 0.11 'relative height' bmse001109 1 35 0.08 'relative height' bmse001109 1 36 0.32 'relative height' bmse001109 1 37 0.48 'relative height' bmse001109 1 38 0.27 'relative height' bmse001109 1 39 0.08 'relative height' bmse001109 1 40 0.10 'relative height' bmse001109 1 41 0.09 'relative height' bmse001109 1 42 6.80 'relative height' bmse001109 1 43 0.23 'relative height' bmse001109 1 44 0.23 'relative height' bmse001109 1 45 0.43 'relative height' bmse001109 1 46 0.31 'relative height' bmse001109 1 47 0.13 'relative height' bmse001109 1 48 0.29 'relative height' bmse001109 1 49 0.28 'relative height' bmse001109 1 50 0.13 'relative height' bmse001109 1 51 0.08 'relative height' bmse001109 1 52 0.23 'relative height' bmse001109 1 53 0.26 'relative height' bmse001109 1 54 0.06 'relative height' bmse001109 1 55 0.12 'relative height' bmse001109 1 56 0.26 'relative height' bmse001109 1 57 0.31 'relative height' bmse001109 1 58 1.52 'relative height' bmse001109 1 59 15.00 'relative height' bmse001109 1 60 0.07 'relative height' bmse001109 1 61 0.05 'relative height' bmse001109 1 62 0.05 'relative height' bmse001109 1 63 0.06 'relative height' bmse001109 1 64 0.05 'relative height' bmse001109 1 65 0.87 'relative height' bmse001109 1 66 1.98 'relative height' bmse001109 1 67 0.96 'relative height' bmse001109 1 68 0.28 'relative height' bmse001109 1 69 0.35 'relative height' bmse001109 1 70 0.36 'relative height' bmse001109 1 71 0.21 'relative height' bmse001109 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 5.7385 bmse001109 1 2 1 5.7251 bmse001109 1 3 1 5.7095 bmse001109 1 4 1 5.6946 bmse001109 1 5 1 5.6811 bmse001109 1 6 1 5.4678 bmse001109 1 7 1 5.4525 bmse001109 1 8 1 5.4372 bmse001109 1 9 1 5.4218 bmse001109 1 10 1 4.4490 bmse001109 1 11 1 4.2503 bmse001109 1 12 1 4.2437 bmse001109 1 13 1 4.2373 bmse001109 1 14 1 4.2312 bmse001109 1 15 1 4.1989 bmse001109 1 16 1 4.1920 bmse001109 1 17 1 4.1835 bmse001109 1 18 1 4.1773 bmse001109 1 19 1 4.1712 bmse001109 1 20 1 4.1625 bmse001109 1 21 1 4.1554 bmse001109 1 22 1 4.0845 bmse001109 1 23 1 4.0686 bmse001109 1 24 1 4.0525 bmse001109 1 25 1 4.0312 bmse001109 1 26 1 3.9256 bmse001109 1 27 1 3.9209 bmse001109 1 28 1 3.9176 bmse001109 1 29 1 3.9012 bmse001109 1 30 1 3.8952 bmse001109 1 31 1 3.8880 bmse001109 1 32 1 3.8808 bmse001109 1 33 1 3.8743 bmse001109 1 34 1 3.8669 bmse001109 1 35 1 3.8613 bmse001109 1 36 1 3.5981 bmse001109 1 37 1 3.5898 bmse001109 1 38 1 3.5824 bmse001109 1 39 1 3.3582 bmse001109 1 40 1 3.3552 bmse001109 1 41 1 3.3521 bmse001109 1 42 1 3.2087 bmse001109 1 43 1 2.1859 bmse001109 1 44 1 2.1842 bmse001109 1 45 1 2.1702 bmse001109 1 46 1 2.1541 bmse001109 1 47 1 2.0384 bmse001109 1 48 1 2.0246 bmse001109 1 49 1 2.0100 bmse001109 1 50 1 1.9953 bmse001109 1 51 1 1.6909 bmse001109 1 52 1 1.5886 bmse001109 1 53 1 1.5800 bmse001109 1 54 1 1.3953 bmse001109 1 55 1 1.3803 bmse001109 1 56 1 1.3570 bmse001109 1 57 1 1.3433 bmse001109 1 58 1 1.2886 bmse001109 1 59 1 1.2634 bmse001109 1 60 1 1.2138 bmse001109 1 61 1 1.2001 bmse001109 1 62 1 1.0358 bmse001109 1 63 1 1.0210 bmse001109 1 64 1 1.0073 bmse001109 1 65 1 0.8980 bmse001109 1 66 1 0.8845 bmse001109 1 67 1 0.8703 bmse001109 1 68 1 0.8429 bmse001109 1 69 1 0.8334 bmse001109 1 70 1 0.8216 bmse001109 1 71 1 0.8116 bmse001109 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 bmse001109 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001109 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 bmse001109 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001109 3 2 bmse001109 3 3 bmse001109 3 4 bmse001109 3 5 bmse001109 3 6 bmse001109 3 7 bmse001109 3 8 bmse001109 3 9 bmse001109 3 10 bmse001109 3 11 bmse001109 3 12 bmse001109 3 13 bmse001109 3 14 bmse001109 3 15 bmse001109 3 16 bmse001109 3 17 bmse001109 3 18 bmse001109 3 19 bmse001109 3 20 bmse001109 3 21 bmse001109 3 22 bmse001109 3 23 bmse001109 3 24 bmse001109 3 25 bmse001109 3 26 bmse001109 3 27 bmse001109 3 28 bmse001109 3 29 bmse001109 3 30 bmse001109 3 31 bmse001109 3 32 bmse001109 3 33 bmse001109 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 0.66 'relative height' bmse001109 3 2 0.77 'relative height' bmse001109 3 3 0.93 'relative height' bmse001109 3 4 0.78 'relative height' bmse001109 3 5 0.18 'relative height' bmse001109 3 6 0.20 'relative height' bmse001109 3 7 0.18 'relative height' bmse001109 3 8 0.28 'relative height' bmse001109 3 9 0.26 'relative height' bmse001109 3 10 0.51 'relative height' bmse001109 3 11 0.46 'relative height' bmse001109 3 12 0.82 'relative height' bmse001109 3 13 1.04 'relative height' bmse001109 3 14 0.83 'relative height' bmse001109 3 15 0.33 'relative height' bmse001109 3 16 0.32 'relative height' bmse001109 3 17 1.00 'relative height' bmse001109 3 18 0.89 'relative height' bmse001109 3 19 2.75 'relative height' bmse001109 3 20 1.93 'relative height' bmse001109 3 21 7.73 'relative height' bmse001109 3 22 1.88 'relative height' bmse001109 3 23 2.56 'relative height' bmse001109 3 24 1.66 'relative height' bmse001109 3 25 1.26 'relative height' bmse001109 3 26 1.20 'relative height' bmse001109 3 27 1.34 'relative height' bmse001109 3 28 1.41 'relative height' bmse001109 3 29 2.61 'relative height' bmse001109 3 30 1.22 'relative height' bmse001109 3 31 0.91 'relative height' bmse001109 3 32 3.39 'relative height' bmse001109 3 33 3.84 'relative height' bmse001109 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 1 174.8025 bmse001109 3 2 1 134.7688 bmse001109 3 3 1 129.3837 bmse001109 3 4 1 71.3472 bmse001109 3 5 1 66.7175 bmse001109 3 6 1 66.6893 bmse001109 3 7 1 66.6620 bmse001109 3 8 1 64.8651 bmse001109 3 9 1 64.8201 bmse001109 3 10 1 59.2642 bmse001109 3 11 1 59.2232 bmse001109 3 12 1 54.3557 bmse001109 3 13 1 54.3259 bmse001109 3 14 1 54.2953 bmse001109 3 15 1 54.2048 bmse001109 3 16 1 54.1544 bmse001109 3 17 1 36.7541 bmse001109 3 18 1 32.6952 bmse001109 3 19 1 32.1919 bmse001109 3 20 1 30.0034 bmse001109 3 21 1 29.9778 bmse001109 3 22 1 29.9472 bmse001109 3 23 1 29.9286 bmse001109 3 24 1 29.8748 bmse001109 3 25 1 29.8541 bmse001109 3 26 1 29.7724 bmse001109 3 27 1 29.7086 bmse001109 3 28 1 29.6579 bmse001109 3 29 1 29.6341 bmse001109 3 30 1 29.5625 bmse001109 3 31 1 26.2934 bmse001109 3 32 1 22.9306 bmse001109 3 33 1 14.2150 bmse001109 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 42 174.8025 1 33 1 1 1 BMET001109 C39 bmse001109 3 10 1 40 59.2642 1 31 1 1 1 BMET001109 C35 bmse001109 3 12 1 35 54.3557 1 26 1 1 1 BMET001109 C3 bmse001109 3 13 1 36 54.3259 1 27 1 1 1 BMET001109 C4 bmse001109 3 14 1 37 54.2953 1 28 1 1 1 BMET001109 C5 bmse001109 3 17 1 32 36.7541 1 23 1 1 1 BMET001109 C33 bmse001109 3 18 1 38 32.6952 1 29 1 1 1 BMET001109 C28 bmse001109 3 2 1 45 134.7688 1 36 1 1 1 BMET001109 C30 bmse001109 3 3 1 44 129.3837 1 35 1 1 1 BMET001109 C32 bmse001109 3 31 1 24 26.2934 1 15 1 1 1 BMET001109 C31 bmse001109 3 32 1 46 22.9306 1 37 1 1 1 BMET001109 C6 bmse001109 3 33 1 47 14.2150 1 38 1 1 1 BMET001109 C2 bmse001109 3 4 1 34 71.3472 1 25 1 1 1 BMET001109 C38 bmse001109 3 6 1 28 66.6893 1 19 1 1 1 BMET001109 C34 bmse001109 3 8 1 41 64.8651 1 32 1 1 1 BMET001109 C36 bmse001109 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 bmse001109 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001109 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 bmse001109 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001109 4 2 bmse001109 4 3 bmse001109 4 4 bmse001109 4 5 bmse001109 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 10.80 'relative height' bmse001109 4 2 9.68 'relative height' bmse001109 4 3 9.31 'relative height' bmse001109 4 4 4.30 'relative height' bmse001109 4 5 4.33 'relative height' bmse001109 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 1 134.7681 bmse001109 4 2 1 129.3795 bmse001109 4 3 1 71.3425 bmse001109 4 4 1 54.2003 bmse001109 4 5 1 54.1499 bmse001109 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 bmse001109 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001109 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 bmse001109 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001109 5 2 bmse001109 5 3 bmse001109 5 4 bmse001109 5 5 bmse001109 5 6 bmse001109 5 7 bmse001109 5 8 bmse001109 5 9 bmse001109 5 10 bmse001109 5 11 bmse001109 5 12 bmse001109 5 13 bmse001109 5 14 bmse001109 5 15 bmse001109 5 16 bmse001109 5 17 bmse001109 5 18 bmse001109 5 19 bmse001109 5 20 bmse001109 5 21 bmse001109 5 22 bmse001109 5 23 bmse001109 5 24 bmse001109 5 25 bmse001109 5 26 bmse001109 5 27 bmse001109 5 28 bmse001109 5 29 bmse001109 5 30 bmse001109 5 31 bmse001109 5 32 bmse001109 5 33 bmse001109 5 34 bmse001109 5 35 bmse001109 5 36 bmse001109 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 2.91 'relative height' bmse001109 5 2 2.15 'relative height' bmse001109 5 3 2.36 'relative height' bmse001109 5 4 -0.53 'relative height' bmse001109 5 5 -0.73 'relative height' bmse001109 5 6 -0.73 'relative height' bmse001109 5 7 -0.66 'relative height' bmse001109 5 8 -0.40 'relative height' bmse001109 5 9 -1.17 'relative height' bmse001109 5 10 -1.16 'relative height' bmse001109 5 11 -1.91 'relative height' bmse001109 5 12 -1.84 'relative height' bmse001109 5 13 3.05 'relative height' bmse001109 5 14 3.91 'relative height' bmse001109 5 15 2.65 'relative height' bmse001109 5 16 1.14 'relative height' bmse001109 5 17 1.08 'relative height' bmse001109 5 18 -3.08 'relative height' bmse001109 5 19 -3.76 'relative height' bmse001109 5 20 -5.47 'relative height' bmse001109 5 21 -4.38 'relative height' bmse001109 5 22 -15.00 'relative height' bmse001109 5 23 -3.11 'relative height' bmse001109 5 24 -3.00 'relative height' bmse001109 5 25 -2.51 'relative height' bmse001109 5 26 -2.56 'relative height' bmse001109 5 27 -2.98 'relative height' bmse001109 5 28 -2.29 'relative height' bmse001109 5 29 -2.15 'relative height' bmse001109 5 30 -4.30 'relative height' bmse001109 5 31 -3.85 'relative height' bmse001109 5 32 0.25 'relative height' bmse001109 5 33 -0.11 'relative height' bmse001109 5 34 -3.69 'relative height' bmse001109 5 35 -5.58 'relative height' bmse001109 5 36 4.13 'relative height' bmse001109 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 1 134.7688 bmse001109 5 2 1 129.3817 bmse001109 5 3 1 71.3429 bmse001109 5 4 1 66.7370 bmse001109 5 5 1 66.7159 bmse001109 5 6 1 66.6855 bmse001109 5 7 1 66.6589 bmse001109 5 8 1 66.6375 bmse001109 5 9 1 64.8617 bmse001109 5 10 1 64.8167 bmse001109 5 11 1 59.2603 bmse001109 5 12 1 59.2221 bmse001109 5 13 1 54.3518 bmse001109 5 14 1 54.3228 bmse001109 5 15 1 54.2933 bmse001109 5 16 1 54.2001 bmse001109 5 17 1 54.1498 bmse001109 5 18 1 36.7497 bmse001109 5 19 1 32.6939 bmse001109 5 20 1 32.1884 bmse001109 5 21 1 29.9985 bmse001109 5 22 1 29.9755 bmse001109 5 23 1 29.9471 bmse001109 5 24 1 29.9250 bmse001109 5 25 1 29.8741 bmse001109 5 26 1 29.8540 bmse001109 5 27 1 29.7679 bmse001109 5 28 1 29.7063 bmse001109 5 29 1 29.6559 bmse001109 5 30 1 29.6309 bmse001109 5 31 1 29.5581 bmse001109 5 32 1 27.5056 bmse001109 5 33 1 27.4330 bmse001109 5 34 1 26.2917 bmse001109 5 35 1 22.9307 bmse001109 5 36 1 14.2147 bmse001109 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 bmse001109 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 165.64 ppm bmse001109 6 2 H 1 'Full H' 12.99 ppm bmse001109 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 bmse001109 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001109 6 2 bmse001109 6 3 bmse001109 6 4 bmse001109 6 5 bmse001109 6 6 bmse001109 6 7 bmse001109 6 8 bmse001109 6 9 bmse001109 6 10 bmse001109 6 11 bmse001109 6 12 bmse001109 6 13 bmse001109 6 14 bmse001109 6 15 bmse001109 6 16 bmse001109 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 55330.77 'absolute height' bmse001109 6 2 67280.20 'absolute height' bmse001109 6 3 111507.69 'absolute height' bmse001109 6 4 119203.90 'absolute height' bmse001109 6 5 301722.73 'absolute height' bmse001109 6 6 105806.90 'absolute height' bmse001109 6 7 163450.40 'absolute height' bmse001109 6 8 124661.88 'absolute height' bmse001109 6 9 1623739.94 'absolute height' bmse001109 6 10 177443.63 'absolute height' bmse001109 6 11 173644.23 'absolute height' bmse001109 6 12 171311.96 'absolute height' bmse001109 6 13 1502639.95 'absolute height' bmse001109 6 14 129800.77 'absolute height' bmse001109 6 15 133546.76 'absolute height' bmse001109 6 16 311907.28 'absolute height' bmse001109 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 1 134.7495 bmse001109 6 1 2 5.7083 bmse001109 6 2 1 129.5992 bmse001109 6 2 2 5.4434 bmse001109 6 3 1 71.2386 bmse001109 6 3 2 4.0630 bmse001109 6 4 1 64.9015 bmse001109 6 4 2 4.1700 bmse001109 6 5 1 66.6254 bmse001109 6 5 2 3.5884 bmse001109 6 6 1 64.8286 bmse001109 6 6 2 3.8792 bmse001109 6 7 1 59.2698 bmse001109 6 7 2 4.2409 bmse001109 6 8 1 54.2209 bmse001109 6 8 2 3.9169 bmse001109 6 9 1 54.3307 bmse001109 6 9 2 3.2086 bmse001109 6 10 1 36.9049 bmse001109 6 10 2 2.1700 bmse001109 6 11 1 32.6605 bmse001109 6 11 2 2.0205 bmse001109 6 12 1 32.3727 bmse001109 6 12 2 1.2652 bmse001109 6 13 1 29.6390 bmse001109 6 13 2 1.2767 bmse001109 6 14 1 26.4017 bmse001109 6 14 2 1.5796 bmse001109 6 15 1 23.0925 bmse001109 6 15 2 1.2882 bmse001109 6 16 1 14.4598 bmse001109 6 16 2 0.8856 bmse001109 6 stop_ save_