data_bmse001117 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001117 _Entry.Title ; 16:0 Succinyl PE 1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(succinyl) (sodium salt) ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2016-02-17 _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 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. . . bmse001117 2 Lawrence Clos L. J. II bmse001117 3 Christopher Stancic C. . . bmse001117 4 Mark Anderson M. E. . bmse001117 5 John Markley J. L. . bmse001117 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 bmse001117 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001117 spectral_peak_list 5 bmse001117 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 41 bmse001117 '1H chemical shifts' 75 bmse001117 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 . bmse001117 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001117 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001117 _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. bmse001117 1 2 Tanya Barrett T. . bmse001117 1 3 Dennis Benson D. A. bmse001117 1 4 Stephen Bryant S. H. bmse001117 1 5 Kathi Canese K. . bmse001117 1 6 Vyacheslav Chetvenin V. . bmse001117 1 7 Deanna Church D. M. bmse001117 1 8 Michael DiCuccio M. . bmse001117 1 9 Ron Edgar R. . bmse001117 1 10 Scott Federhen S. . bmse001117 1 11 Lewis Geer L. Y. bmse001117 1 13 Yuri Kapustin Y. . bmse001117 1 14 Oleg Khovayko O. . bmse001117 1 15 David Landsman D. . bmse001117 1 16 David Lipman D. J. bmse001117 1 17 Thomas Madden T. L. bmse001117 1 18 Donna Maglott D. R. bmse001117 1 19 James Ostell J. . bmse001117 1 20 Vadim Miller V. . bmse001117 1 21 Kim Pruitt K. D. bmse001117 1 22 Gregory Schuler G. D. bmse001117 1 23 Edwin Sequeira E. . bmse001117 1 24 Steven Sherry S. T. bmse001117 1 25 Karl Sirotkin K. . bmse001117 1 26 Alexandre Souvorov A. . bmse001117 1 27 Grigory Starchenko G. . bmse001117 1 28 Roman Tatusov R. L. bmse001117 1 29 Tatiana Tatusova T. A. bmse001117 1 30 Lukas Wagner L. . bmse001117 1 31 Eugene Yaschenko E. . bmse001117 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001117 _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 bmse001117 2 2 M Jofre M. F. . bmse001117 2 3 James Ellinger J. J. . bmse001117 2 4 William Westler W. M. . bmse001117 2 5 John Markley J. L. . bmse001117 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001117 _Assembly.ID 1 _Assembly.Name '16:0 Succinyl PE 1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(succinyl) (sodium salt)' _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 '16:0 Succinyl PE 1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(succinyl) (sodium salt)' 1 $entity_1 yes native no no bmse001117 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 BMET001117 C1 C bmse001117 1 2 1 1 1 1 BMET001117 C2 C bmse001117 1 3 1 1 1 1 BMET001117 C3 C bmse001117 1 4 1 1 1 1 BMET001117 C4 C bmse001117 1 5 1 1 1 1 BMET001117 C5 C bmse001117 1 6 1 1 1 1 BMET001117 C6 C bmse001117 1 7 1 1 1 1 BMET001117 C7 C bmse001117 1 8 1 1 1 1 BMET001117 C8 C bmse001117 1 9 1 1 1 1 BMET001117 C9 C bmse001117 1 10 1 1 1 1 BMET001117 C10 C bmse001117 1 11 1 1 1 1 BMET001117 C11 C bmse001117 1 12 1 1 1 1 BMET001117 C12 C bmse001117 1 13 1 1 1 1 BMET001117 C13 C bmse001117 1 14 1 1 1 1 BMET001117 C14 C bmse001117 1 15 1 1 1 1 BMET001117 C15 C bmse001117 1 16 1 1 1 1 BMET001117 C16 C bmse001117 1 17 1 1 1 1 BMET001117 O17 O bmse001117 1 18 1 1 1 1 BMET001117 O18 O bmse001117 1 19 1 1 1 1 BMET001117 C19 C bmse001117 1 20 1 1 1 1 BMET001117 C20 C bmse001117 1 21 1 1 1 1 BMET001117 H21 H bmse001117 1 22 1 1 1 1 BMET001117 C22 C bmse001117 1 23 1 1 1 1 BMET001117 O23 O bmse001117 1 24 1 1 1 1 BMET001117 P24 P bmse001117 1 25 1 1 1 1 BMET001117 O25 O bmse001117 1 26 1 1 1 1 BMET001117 O26 O bmse001117 1 27 1 1 1 1 BMET001117 O27 O bmse001117 1 28 1 1 1 1 BMET001117 C28 C bmse001117 1 29 1 1 1 1 BMET001117 C29 C bmse001117 1 30 1 1 1 1 BMET001117 N30 N bmse001117 1 31 1 1 1 1 BMET001117 C31 C bmse001117 1 32 1 1 1 1 BMET001117 O32 O bmse001117 1 33 1 1 1 1 BMET001117 C33 C bmse001117 1 34 1 1 1 1 BMET001117 C34 C bmse001117 1 35 1 1 1 1 BMET001117 C35 C bmse001117 1 36 1 1 1 1 BMET001117 O36 O bmse001117 1 37 1 1 1 1 BMET001117 O37 O bmse001117 1 38 1 1 1 1 BMET001117 O38 O bmse001117 1 39 1 1 1 1 BMET001117 C39 C bmse001117 1 40 1 1 1 1 BMET001117 O40 O bmse001117 1 41 1 1 1 1 BMET001117 C41 C bmse001117 1 42 1 1 1 1 BMET001117 C42 C bmse001117 1 43 1 1 1 1 BMET001117 C43 C bmse001117 1 44 1 1 1 1 BMET001117 C44 C bmse001117 1 45 1 1 1 1 BMET001117 C45 C bmse001117 1 46 1 1 1 1 BMET001117 C46 C bmse001117 1 47 1 1 1 1 BMET001117 C47 C bmse001117 1 48 1 1 1 1 BMET001117 C48 C bmse001117 1 49 1 1 1 1 BMET001117 C49 C bmse001117 1 50 1 1 1 1 BMET001117 C50 C bmse001117 1 51 1 1 1 1 BMET001117 C51 C bmse001117 1 52 1 1 1 1 BMET001117 C52 C bmse001117 1 53 1 1 1 1 BMET001117 C53 C bmse001117 1 54 1 1 1 1 BMET001117 C54 C bmse001117 1 55 1 1 1 1 BMET001117 C55 C bmse001117 1 56 1 1 1 1 BMET001117 Na56 Na bmse001117 1 57 1 1 1 1 BMET001117 H57 H bmse001117 1 58 1 1 1 1 BMET001117 H58 H bmse001117 1 59 1 1 1 1 BMET001117 H59 H bmse001117 1 60 1 1 1 1 BMET001117 H60 H bmse001117 1 61 1 1 1 1 BMET001117 H61 H bmse001117 1 62 1 1 1 1 BMET001117 H62 H bmse001117 1 63 1 1 1 1 BMET001117 H63 H bmse001117 1 64 1 1 1 1 BMET001117 H64 H bmse001117 1 65 1 1 1 1 BMET001117 H65 H bmse001117 1 66 1 1 1 1 BMET001117 H66 H bmse001117 1 67 1 1 1 1 BMET001117 H67 H bmse001117 1 68 1 1 1 1 BMET001117 H68 H bmse001117 1 69 1 1 1 1 BMET001117 H69 H bmse001117 1 70 1 1 1 1 BMET001117 H70 H bmse001117 1 71 1 1 1 1 BMET001117 H71 H bmse001117 1 72 1 1 1 1 BMET001117 H72 H bmse001117 1 73 1 1 1 1 BMET001117 H73 H bmse001117 1 74 1 1 1 1 BMET001117 H74 H bmse001117 1 75 1 1 1 1 BMET001117 H75 H bmse001117 1 76 1 1 1 1 BMET001117 H76 H bmse001117 1 77 1 1 1 1 BMET001117 H77 H bmse001117 1 78 1 1 1 1 BMET001117 H78 H bmse001117 1 79 1 1 1 1 BMET001117 H79 H bmse001117 1 80 1 1 1 1 BMET001117 H80 H bmse001117 1 81 1 1 1 1 BMET001117 H81 H bmse001117 1 82 1 1 1 1 BMET001117 H82 H bmse001117 1 83 1 1 1 1 BMET001117 H83 H bmse001117 1 84 1 1 1 1 BMET001117 H84 H bmse001117 1 85 1 1 1 1 BMET001117 H85 H bmse001117 1 86 1 1 1 1 BMET001117 H86 H bmse001117 1 87 1 1 1 1 BMET001117 H87 H bmse001117 1 88 1 1 1 1 BMET001117 H88 H bmse001117 1 89 1 1 1 1 BMET001117 H89 H bmse001117 1 90 1 1 1 1 BMET001117 H90 H bmse001117 1 91 1 1 1 1 BMET001117 H91 H bmse001117 1 92 1 1 1 1 BMET001117 H92 H bmse001117 1 93 1 1 1 1 BMET001117 H93 H bmse001117 1 94 1 1 1 1 BMET001117 H94 H bmse001117 1 95 1 1 1 1 BMET001117 H95 H bmse001117 1 96 1 1 1 1 BMET001117 H96 H bmse001117 1 97 1 1 1 1 BMET001117 H97 H bmse001117 1 98 1 1 1 1 BMET001117 H98 H bmse001117 1 99 1 1 1 1 BMET001117 H99 H bmse001117 1 100 1 1 1 1 BMET001117 H100 H bmse001117 1 101 1 1 1 1 BMET001117 H101 H bmse001117 1 102 1 1 1 1 BMET001117 H102 H bmse001117 1 103 1 1 1 1 BMET001117 H103 H bmse001117 1 104 1 1 1 1 BMET001117 H104 H bmse001117 1 105 1 1 1 1 BMET001117 H105 H bmse001117 1 106 1 1 1 1 BMET001117 H106 H bmse001117 1 107 1 1 1 1 BMET001117 H107 H bmse001117 1 108 1 1 1 1 BMET001117 H108 H bmse001117 1 109 1 1 1 1 BMET001117 H109 H bmse001117 1 110 1 1 1 1 BMET001117 H110 H bmse001117 1 111 1 1 1 1 BMET001117 H111 H bmse001117 1 112 1 1 1 1 BMET001117 H112 H bmse001117 1 113 1 1 1 1 BMET001117 H113 H bmse001117 1 114 1 1 1 1 BMET001117 H114 H bmse001117 1 115 1 1 1 1 BMET001117 H115 H bmse001117 1 116 1 1 1 1 BMET001117 H116 H bmse001117 1 117 1 1 1 1 BMET001117 H117 H bmse001117 1 118 1 1 1 1 BMET001117 H118 H bmse001117 1 119 1 1 1 1 BMET001117 H119 H bmse001117 1 120 1 1 1 1 BMET001117 H120 H bmse001117 1 121 1 1 1 1 BMET001117 H121 H bmse001117 1 122 1 1 1 1 BMET001117 H122 H bmse001117 1 123 1 1 1 1 BMET001117 H123 H bmse001117 1 124 1 1 1 1 BMET001117 H124 H bmse001117 1 125 1 1 1 1 BMET001117 H125 H bmse001117 1 126 1 1 1 1 BMET001117 H126 H bmse001117 1 127 1 1 1 1 BMET001117 H127 H bmse001117 1 128 1 1 1 1 BMET001117 H128 H bmse001117 1 129 1 1 1 1 BMET001117 H129 H bmse001117 1 130 1 1 1 1 BMET001117 H130 H bmse001117 1 131 1 1 1 1 BMET001117 H131 H bmse001117 1 132 1 1 1 1 BMET001117 H132 H bmse001117 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001117 _Entity.ID 1 _Entity.Name '16:0 Succinyl PE 1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(succinyl) (sodium salt)' _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 BMET001117 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 814.013710999998 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 BMET001117 $chem_comp_1 bmse001117 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 bmse001117 _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 bmse001117 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 bmse001117 _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' bmse001117 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 bmse001117 _Chem_comp.ID BMET001117 _Chem_comp.Provenance BMRB _Chem_comp.Name '16:0 Succinyl PE 1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(succinyl) (sodium salt)' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001117 _Chem_comp.Initial_date 2016-02-17 _Chem_comp.Number_atoms_all 132 _Chem_comp.Number_atoms_nh 55 _Chem_comp.InChI_code ; InChI=1S/C41H78NO11P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(46)50-35-37(36-52-54(48,49)51-34-33-42-38(43)31-32-39(44)45)53-41(47)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h37H,3-36H2,1-2H3,(H,42,43)(H,44,45)(H,48,49);/q;+1/p-1/t37-;/m1./s1 ; _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C41H77NNaO11P _Chem_comp.Formula_weight 814.013710999998 _Chem_comp.Formula_mono_iso_wt_nat 813.513193200002 _Chem_comp.Formula_mono_iso_wt_13C 854.650741558001 _Chem_comp.Formula_mono_iso_wt_15N 814.510228093002 _Chem_comp.Formula_mono_iso_wt_13C_15N 855.647776451001 _Chem_comp.Image_file_name bmse001117.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001117.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 '16:0 Succinyl PE 1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(succinyl) (sodium salt)' name bmse001117 BMET001117 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 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCC(=O)O)OC(=O)CCCCCCCCCCCCCCC.[Na+] SMILES RDKit 2015.09.2 bmse001117 BMET001117 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)CCC(=O)O)OC(=O)CCCCCCCCCCCCCCC.[Na+] SMILES_CANONICAL RDKit 2015.09.2 bmse001117 BMET001117 CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCNC(=O)CCC(=O)O)[O-].[Na+] SMILES OpenBabel 2.3.2 bmse001117 BMET001117 CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCNC(=O)CCC(=O)O)[O-].[Na+] SMILES_CANONICAL OpenBabel 2.3.2 bmse001117 BMET001117 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCC(=O)O)OC(=O)CCCCCCCCCCCCCCC.[Na+] SMILES_ISOMERIC RDKit 2015.09.2 bmse001117 BMET001117 CSBBOJBLMMDIFP-GKEJWYBXSA-M INCHI_KEY OpenBabel 2.3.2 bmse001117 BMET001117 CSBBOJBLMMDIFP-GKEJWYBXSA-M INCHI_KEY RDKit 2015.09.2 bmse001117 BMET001117 ; InChI=1S/C41H78NO11P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(46)50-35-37(36-52-54(48,49)51-34-33-42-38(43)31-32-39(44)45)53-41(47)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h37H,3-36H2,1-2H3,(H,42,43)(H,44,45)(H,48,49);/q;+1/p-1/t37-;/m1./s1 ; INCHI OpenBabel 2.3.2 bmse001117 BMET001117 ; InChI=1S/C41H78NO11P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(46)50-35-37(36-52-54(48,49)51-34-33-42-38(43)31-32-39(44)45)53-41(47)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h37H,3-36H2,1-2H3,(H,42,43)(H,44,45)(H,48,49);/q;+1/p-1/t37-;/m1./s1 ; INCHI RDKit 2015.09.2 bmse001117 BMET001117 ; InChI=1S/C41H78NO11P.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(46)50-35-37(36-52-54(48,49)51-34-33-42-38(43)31-32-39(44)45)53-41(47)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h37H,3-36H2,1-2H3,(H,42,43)(H,44,45)(H,48,49);/q;+1/p-1/t37-;/m1./s1 ; INCHI ALATIS 1 bmse001117 BMET001117 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 C1 C N 0 no 20.7235 7.75 1 bmse001117 BMET001117 C2 C N 0 no 19.8574 7.25 2 bmse001117 BMET001117 C3 C N 0 no 19.8574 6.25 3 bmse001117 BMET001117 C4 C N 0 no 18.9914 5.75 4 bmse001117 BMET001117 C5 C N 0 no 18.9914 4.75 5 bmse001117 BMET001117 C6 C N 0 no 18.1254 4.25 6 bmse001117 BMET001117 C7 C N 0 no 18.1254 3.25 7 bmse001117 BMET001117 C8 C N 0 no 17.2594 2.75 8 bmse001117 BMET001117 C9 C N 0 no 17.2594 1.75 9 bmse001117 BMET001117 C10 C N 0 no 16.3933 1.25 10 bmse001117 BMET001117 C11 C N 0 no 16.3933 0.25 11 bmse001117 BMET001117 C12 C N 0 no 15.5273 -0.25 12 bmse001117 BMET001117 C13 C N 0 no 15.5273 -1.25 13 bmse001117 BMET001117 C14 C N 0 no 14.6613 -1.75 14 bmse001117 BMET001117 C15 C N 0 no 14.6613 -2.75 15 bmse001117 BMET001117 C16 C N 0 no 13.7953 -3.25 16 bmse001117 BMET001117 O17 O N 0 no 12.9292 -2.75 17 bmse001117 BMET001117 O18 O N 0 no 13.7953 -4.25 18 bmse001117 BMET001117 C19 C N 0 no 12.9292 -4.75 19 bmse001117 BMET001117 C20 C R 0 no 12.9292 -5.75 20 bmse001117 BMET001117 H21 H N 0 no 12.9292 -6.37 21 bmse001117 BMET001117 C22 C . 0 no 12.0632 -6.25 22 bmse001117 BMET001117 O23 O . 0 no 11.1972 -5.75 23 bmse001117 BMET001117 P24 P . 0 no 10.3312 -6.25 24 bmse001117 BMET001117 O25 O N 0 no 10.8312 -7.116 25 bmse001117 BMET001117 O26 O N -1 no 9.8312 -5.384 26 bmse001117 BMET001117 O27 O . 0 no 9.4651 -6.75 27 bmse001117 BMET001117 C28 C N 0 no 8.5991 -6.25 28 bmse001117 BMET001117 C29 C . 0 no 7.7331 -6.75 29 bmse001117 BMET001117 N30 N . 0 no 6.8671 -6.25 30 bmse001117 BMET001117 C31 C . 0 no 6.001 -6.75 31 bmse001117 BMET001117 O32 O . 0 no 6.001 -7.75 32 bmse001117 BMET001117 C33 C N 0 no 5.135 -6.25 33 bmse001117 BMET001117 C34 C N 0 no 4.269 -6.75 34 bmse001117 BMET001117 C35 C . 0 no 3.403 -6.25 35 bmse001117 BMET001117 O36 O N 0 no 3.403 -5.25 36 bmse001117 BMET001117 O37 O N 0 no 2.5369 -6.75 37 bmse001117 BMET001117 O38 O . 0 no 13.7953 -6.25 38 bmse001117 BMET001117 C39 C . 0 no 14.6613 -5.75 39 bmse001117 BMET001117 O40 O . 0 no 14.6613 -4.75 40 bmse001117 BMET001117 C41 C N 0 no 15.5273 -6.25 41 bmse001117 BMET001117 C42 C N 0 no 16.3933 -5.75 42 bmse001117 BMET001117 C43 C N 0 no 17.2594 -6.25 43 bmse001117 BMET001117 C44 C N 0 no 18.1254 -5.75 44 bmse001117 BMET001117 C45 C N 0 no 18.9914 -6.25 45 bmse001117 BMET001117 C46 C N 0 no 19.8574 -5.75 46 bmse001117 BMET001117 C47 C N 0 no 20.7235 -6.25 47 bmse001117 BMET001117 C48 C N 0 no 21.5895 -5.75 48 bmse001117 BMET001117 C49 C N 0 no 22.4555 -6.25 49 bmse001117 BMET001117 C50 C N 0 no 23.3215 -5.75 50 bmse001117 BMET001117 C51 C N 0 no 24.1876 -6.25 51 bmse001117 BMET001117 C52 C N 0 no 25.0536 -5.75 52 bmse001117 BMET001117 C53 C N 0 no 25.9196 -6.25 53 bmse001117 BMET001117 C54 C N 0 no 26.7856 -5.75 54 bmse001117 BMET001117 C55 C . 0 no 27.6517 -6.25 55 bmse001117 BMET001117 Na56 Na . 1 no 10.3312 -4.5179 56 bmse001117 BMET001117 H57 H N 0 no 21.0335 7.2131 57 bmse001117 BMET001117 H58 H N 0 no 21.2604 8.06 58 bmse001117 BMET001117 H59 H N 0 no 20.4135 8.2869 59 bmse001117 BMET001117 H60 H N 0 no 19.6454 7.8326 60 bmse001117 BMET001117 H61 H N 0 no 19.2469 7.1423 61 bmse001117 BMET001117 H62 H N 0 no 20.0695 5.6674 62 bmse001117 BMET001117 H63 H N 0 no 20.468 6.3577 63 bmse001117 BMET001117 H64 H N 0 no 18.7794 6.3326 64 bmse001117 BMET001117 H65 H N 0 no 18.3808 5.6423 65 bmse001117 BMET001117 H66 H N 0 no 19.2035 4.1674 66 bmse001117 BMET001117 H67 H N 0 no 19.602 4.8577 67 bmse001117 BMET001117 H68 H N 0 no 17.9133 4.8326 68 bmse001117 BMET001117 H69 H N 0 no 17.5148 4.1423 69 bmse001117 BMET001117 H70 H N 0 no 18.3374 2.6674 70 bmse001117 BMET001117 H71 H N 0 no 18.736 3.3577 71 bmse001117 BMET001117 H72 H N 0 no 17.0473 3.3326 72 bmse001117 BMET001117 H73 H N 0 no 16.6488 2.6423 73 bmse001117 BMET001117 H74 H N 0 no 17.4714 1.1674 74 bmse001117 BMET001117 H75 H N 0 no 17.8699 1.8577 75 bmse001117 BMET001117 H76 H N 0 no 16.1813 1.8326 76 bmse001117 BMET001117 H77 H N 0 no 15.7828 1.1423 77 bmse001117 BMET001117 H78 H N 0 no 16.6054 -0.3326 78 bmse001117 BMET001117 H79 H N 0 no 17.0039 0.3577 79 bmse001117 BMET001117 H80 H N 0 no 15.3153 0.3326 80 bmse001117 BMET001117 H81 H N 0 no 14.9167 -0.3577 81 bmse001117 BMET001117 H82 H N 0 no 15.7394 -1.8326 82 bmse001117 BMET001117 H83 H N 0 no 16.1379 -1.1423 83 bmse001117 BMET001117 H84 H N 0 no 14.4492 -1.1674 84 bmse001117 BMET001117 H85 H N 0 no 14.0507 -1.8577 85 bmse001117 BMET001117 H86 H N 0 no 14.8733 -3.3326 86 bmse001117 BMET001117 H87 H N 0 no 15.2719 -2.6423 87 bmse001117 BMET001117 H88 H N 0 no 12.7172 -4.1674 88 bmse001117 BMET001117 H89 H N 0 no 12.3187 -4.8577 89 bmse001117 BMET001117 H90 H N 0 no 11.6647 -6.7249 90 bmse001117 BMET001117 H91 H N 0 no 12.4617 -6.7249 91 bmse001117 BMET001117 H92 H N 0 no 8.9976 -5.7751 92 bmse001117 BMET001117 H93 H N 0 no 8.2006 -5.7751 93 bmse001117 BMET001117 H94 H N 0 no 7.3346 -7.2249 94 bmse001117 BMET001117 H95 H N 0 no 8.1316 -7.2249 95 bmse001117 BMET001117 H96 H N 0 no 6.8671 -5.63 96 bmse001117 BMET001117 H97 H N 0 no 5.5335 -5.7751 97 bmse001117 BMET001117 H98 H N 0 no 4.7365 -5.7751 98 bmse001117 BMET001117 H99 H N 0 no 3.8705 -7.2249 99 bmse001117 BMET001117 H100 H N 0 no 4.6675 -7.2249 100 bmse001117 BMET001117 H101 H N 0 no 2.0 -6.44 101 bmse001117 BMET001117 H102 H N 0 no 15.1288 -6.7249 102 bmse001117 BMET001117 H103 H N 0 no 15.9258 -6.7249 103 bmse001117 BMET001117 H104 H N 0 no 16.7919 -5.2751 104 bmse001117 BMET001117 H105 H N 0 no 15.9948 -5.2751 105 bmse001117 BMET001117 H106 H N 0 no 16.8608 -6.7249 106 bmse001117 BMET001117 H107 H N 0 no 17.6579 -6.7249 107 bmse001117 BMET001117 H108 H N 0 no 18.5239 -5.2751 108 bmse001117 BMET001117 H109 H N 0 no 17.7269 -5.2751 109 bmse001117 BMET001117 H110 H N 0 no 18.5929 -6.7249 110 bmse001117 BMET001117 H111 H N 0 no 19.3899 -6.7249 111 bmse001117 BMET001117 H112 H N 0 no 20.256 -5.2751 112 bmse001117 BMET001117 H113 H N 0 no 19.4589 -5.2751 113 bmse001117 BMET001117 H114 H N 0 no 20.3249 -6.7249 114 bmse001117 BMET001117 H115 H N 0 no 21.122 -6.7249 115 bmse001117 BMET001117 H116 H N 0 no 21.988 -5.2751 116 bmse001117 BMET001117 H117 H N 0 no 21.191 -5.2751 117 bmse001117 BMET001117 H118 H N 0 no 22.057 -6.7249 118 bmse001117 BMET001117 H119 H N 0 no 22.854 -6.7249 119 bmse001117 BMET001117 H120 H N 0 no 23.7201 -5.2751 120 bmse001117 BMET001117 H121 H N 0 no 22.923 -5.2751 121 bmse001117 BMET001117 H122 H N 0 no 23.789 -6.7249 122 bmse001117 BMET001117 H123 H N 0 no 24.5861 -6.7249 123 bmse001117 BMET001117 H124 H N 0 no 25.4521 -5.2751 124 bmse001117 BMET001117 H125 H N 0 no 24.6551 -5.2751 125 bmse001117 BMET001117 H126 H N 0 no 25.5211 -6.7249 126 bmse001117 BMET001117 H127 H N 0 no 26.3182 -6.7249 127 bmse001117 BMET001117 H128 H N 0 no 27.1842 -5.2751 128 bmse001117 BMET001117 H129 H N 0 no 26.3871 -5.2751 129 bmse001117 BMET001117 H130 H N 0 no 27.3417 -6.7869 130 bmse001117 BMET001117 H131 H N 0 no 28.1886 -6.56 131 bmse001117 BMET001117 H132 H N 0 no 27.9617 -5.7131 132 bmse001117 BMET001117 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 C1 C2 no N 1 bmse001117 BMET001117 2 covalent SING C2 C3 no N 2 bmse001117 BMET001117 3 covalent SING C3 C4 no N 3 bmse001117 BMET001117 4 covalent SING C4 C5 no N 4 bmse001117 BMET001117 5 covalent SING C5 C6 no N 5 bmse001117 BMET001117 6 covalent SING C6 C7 no N 6 bmse001117 BMET001117 7 covalent SING C7 C8 no N 7 bmse001117 BMET001117 8 covalent SING C8 C9 no N 8 bmse001117 BMET001117 9 covalent SING C9 C10 no N 9 bmse001117 BMET001117 10 covalent SING C10 C11 no N 10 bmse001117 BMET001117 11 covalent SING C11 C12 no N 11 bmse001117 BMET001117 12 covalent SING C12 C13 no N 12 bmse001117 BMET001117 13 covalent SING C13 C14 no N 13 bmse001117 BMET001117 14 covalent SING C14 C15 no N 14 bmse001117 BMET001117 15 covalent SING C15 C16 no N 15 bmse001117 BMET001117 16 carbonyl DOUB C16 O17 no N 16 bmse001117 BMET001117 17 ester SING C16 O18 no N 17 bmse001117 BMET001117 18 covalent SING O18 C19 no N 18 bmse001117 BMET001117 19 covalent SING C19 C20 no N 19 bmse001117 BMET001117 20 covalent SING C20 H21 no N 20 bmse001117 BMET001117 21 covalent SING C20 C22 no N 21 bmse001117 BMET001117 22 covalent SING C22 O23 no N 22 bmse001117 BMET001117 23 covalent SING O23 P24 no N 23 bmse001117 BMET001117 24 covalent DOUB P24 O25 no N 24 bmse001117 BMET001117 25 covalent SING P24 O26 no N 25 bmse001117 BMET001117 26 covalent SING P24 O27 no N 26 bmse001117 BMET001117 27 covalent SING O27 C28 no N 27 bmse001117 BMET001117 28 covalent SING C28 C29 no N 28 bmse001117 BMET001117 29 covalent SING C29 N30 no N 29 bmse001117 BMET001117 30 amide SING N30 C31 no N 30 bmse001117 BMET001117 31 carbonyl DOUB C31 O32 no N 31 bmse001117 BMET001117 32 covalent SING C31 C33 no N 32 bmse001117 BMET001117 33 covalent SING C33 C34 no N 33 bmse001117 BMET001117 34 covalent SING C34 C35 no N 34 bmse001117 BMET001117 35 carbonyl DOUB C35 O36 no N 35 bmse001117 BMET001117 36 ester SING C35 O37 no N 36 bmse001117 BMET001117 37 covalent SING C20 O38 no N 37 bmse001117 BMET001117 38 ester SING O38 C39 no N 38 bmse001117 BMET001117 39 carbonyl DOUB C39 O40 no N 39 bmse001117 BMET001117 40 covalent SING C39 C41 no N 40 bmse001117 BMET001117 41 covalent SING C41 C42 no N 41 bmse001117 BMET001117 42 covalent SING C42 C43 no N 42 bmse001117 BMET001117 43 covalent SING C43 C44 no N 43 bmse001117 BMET001117 44 covalent SING C44 C45 no N 44 bmse001117 BMET001117 45 covalent SING C45 C46 no N 45 bmse001117 BMET001117 46 covalent SING C46 C47 no N 46 bmse001117 BMET001117 47 covalent SING C47 C48 no N 47 bmse001117 BMET001117 48 covalent SING C48 C49 no N 48 bmse001117 BMET001117 49 covalent SING C49 C50 no N 49 bmse001117 BMET001117 50 covalent SING C50 C51 no N 50 bmse001117 BMET001117 51 covalent SING C51 C52 no N 51 bmse001117 BMET001117 52 covalent SING C52 C53 no N 52 bmse001117 BMET001117 53 covalent SING C53 C54 no N 53 bmse001117 BMET001117 54 covalent SING C54 C55 no N 54 bmse001117 BMET001117 55 covalent SING C1 H57 no N 55 bmse001117 BMET001117 56 covalent SING C1 H58 no N 56 bmse001117 BMET001117 57 covalent SING C1 H59 no N 57 bmse001117 BMET001117 58 covalent SING C2 H60 no N 58 bmse001117 BMET001117 59 covalent SING C2 H61 no N 59 bmse001117 BMET001117 60 covalent SING C3 H62 no N 60 bmse001117 BMET001117 61 covalent SING C3 H63 no N 61 bmse001117 BMET001117 62 covalent SING C4 H64 no N 62 bmse001117 BMET001117 63 covalent SING C4 H65 no N 63 bmse001117 BMET001117 64 covalent SING C5 H66 no N 64 bmse001117 BMET001117 65 covalent SING C5 H67 no N 65 bmse001117 BMET001117 66 covalent SING C6 H68 no N 66 bmse001117 BMET001117 67 covalent SING C6 H69 no N 67 bmse001117 BMET001117 68 covalent SING C7 H70 no N 68 bmse001117 BMET001117 69 covalent SING C7 H71 no N 69 bmse001117 BMET001117 70 covalent SING C8 H72 no N 70 bmse001117 BMET001117 71 covalent SING C8 H73 no N 71 bmse001117 BMET001117 72 covalent SING C9 H74 no N 72 bmse001117 BMET001117 73 covalent SING C9 H75 no N 73 bmse001117 BMET001117 74 covalent SING C10 H76 no N 74 bmse001117 BMET001117 75 covalent SING C10 H77 no N 75 bmse001117 BMET001117 76 covalent SING C11 H78 no N 76 bmse001117 BMET001117 77 covalent SING C11 H79 no N 77 bmse001117 BMET001117 78 covalent SING C12 H80 no N 78 bmse001117 BMET001117 79 covalent SING C12 H81 no N 79 bmse001117 BMET001117 80 covalent SING C13 H82 no N 80 bmse001117 BMET001117 81 covalent SING C13 H83 no N 81 bmse001117 BMET001117 82 covalent SING C14 H84 no N 82 bmse001117 BMET001117 83 covalent SING C14 H85 no N 83 bmse001117 BMET001117 84 covalent SING C15 H86 no N 84 bmse001117 BMET001117 85 covalent SING C15 H87 no N 85 bmse001117 BMET001117 86 covalent SING C19 H88 no N 86 bmse001117 BMET001117 87 covalent SING C19 H89 no N 87 bmse001117 BMET001117 88 covalent SING C22 H90 no N 88 bmse001117 BMET001117 89 covalent SING C22 H91 no N 89 bmse001117 BMET001117 90 covalent SING C28 H92 no N 90 bmse001117 BMET001117 91 covalent SING C28 H93 no N 91 bmse001117 BMET001117 92 covalent SING C29 H94 no N 92 bmse001117 BMET001117 93 covalent SING C29 H95 no N 93 bmse001117 BMET001117 94 covalent SING N30 H96 no N 94 bmse001117 BMET001117 95 covalent SING C33 H97 no N 95 bmse001117 BMET001117 96 covalent SING C33 H98 no N 96 bmse001117 BMET001117 97 covalent SING C34 H99 no N 97 bmse001117 BMET001117 98 covalent SING C34 H100 no N 98 bmse001117 BMET001117 99 covalent SING O37 H101 no N 99 bmse001117 BMET001117 100 covalent SING C41 H102 no N 100 bmse001117 BMET001117 101 covalent SING C41 H103 no N 101 bmse001117 BMET001117 102 covalent SING C42 H104 no N 102 bmse001117 BMET001117 103 covalent SING C42 H105 no N 103 bmse001117 BMET001117 104 covalent SING C43 H106 no N 104 bmse001117 BMET001117 105 covalent SING C43 H107 no N 105 bmse001117 BMET001117 106 covalent SING C44 H108 no N 106 bmse001117 BMET001117 107 covalent SING C44 H109 no N 107 bmse001117 BMET001117 108 covalent SING C45 H110 no N 108 bmse001117 BMET001117 109 covalent SING C45 H111 no N 109 bmse001117 BMET001117 110 covalent SING C46 H112 no N 110 bmse001117 BMET001117 111 covalent SING C46 H113 no N 111 bmse001117 BMET001117 112 covalent SING C47 H114 no N 112 bmse001117 BMET001117 113 covalent SING C47 H115 no N 113 bmse001117 BMET001117 114 covalent SING C48 H116 no N 114 bmse001117 BMET001117 115 covalent SING C48 H117 no N 115 bmse001117 BMET001117 116 covalent SING C49 H118 no N 116 bmse001117 BMET001117 117 covalent SING C49 H119 no N 117 bmse001117 BMET001117 118 covalent SING C50 H120 no N 118 bmse001117 BMET001117 119 covalent SING C50 H121 no N 119 bmse001117 BMET001117 120 covalent SING C51 H122 no N 120 bmse001117 BMET001117 121 covalent SING C51 H123 no N 121 bmse001117 BMET001117 122 covalent SING C52 H124 no N 122 bmse001117 BMET001117 123 covalent SING C52 H125 no N 123 bmse001117 BMET001117 124 covalent SING C53 H126 no N 124 bmse001117 BMET001117 125 covalent SING C53 H127 no N 125 bmse001117 BMET001117 126 covalent SING C54 H128 no N 126 bmse001117 BMET001117 127 covalent SING C54 H129 no N 127 bmse001117 BMET001117 128 covalent SING C55 H130 no N 128 bmse001117 BMET001117 129 covalent SING C55 H131 no N 129 bmse001117 BMET001117 130 covalent SING C55 H132 no N 130 bmse001117 BMET001117 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 46907844 cid bmse001117 BMET001117 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 bmse001117 BMET001117 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001117 _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 '16:0 Succinyl PE 1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(succinyl) (sodium salt)' 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM 'Avanti Polar Lipids' '16:0 Succinyl PE 1,2-dipalmitoyl-sn-glycero-3-phosphoethanolamine-N-(succinyl) (sodium salt)' 870225P bmse001117 1 2 Chloroform-d . . . . . solvent 65.0 % . . . bmse001117 1 3 Methanol-d4 . . . . . solvent 35.0 % . . . bmse001117 1 4 TMS . . . . . reference 0.05 % . . . bmse001117 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 bmse001117 _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 bmse001117 1 temperature 298 0.1 K bmse001117 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001117 _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 bmse001117 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001117 1 'data analysis' bmse001117 1 'peak picking' bmse001117 1 processing bmse001117 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001117 _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/ bmse001117 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001117 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001117 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 bmse001117 _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 bmse001117 _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 bmse001117 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001117 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001117 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001117 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001117 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001117 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001117 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001117 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001117 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001117 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' bmse001117 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001117 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001117 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001117 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001117 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001117 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001117 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001117 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001117 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001117 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001117 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001117 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001117 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001117 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001117 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001117 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001117 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001117 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001117 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001117 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001117 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001117 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001117 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001117 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 bmse001117 _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 bmse001117 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001117 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 bmse001117 _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 bmse001117 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001117 1 3 '1D 13C' 1 $sample_1 bmse001117 1 4 '1D DEPT90' 1 $sample_1 bmse001117 1 5 '1D DEPT135' 1 $sample_1 bmse001117 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001117 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001117 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001117 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001117 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 bmse001117 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 1 BMET001117 C1 C 13 13.7703 1 bmse001117 1 2 2 1 1 1 BMET001117 C2 C 13 22.4914 1 bmse001117 1 3 3 1 1 1 BMET001117 C3 C 13 29.3256 4 bmse001117 1 4 4 1 1 1 BMET001117 C4 C 13 29.3256 4 bmse001117 1 5 5 1 1 1 BMET001117 C5 C 13 29.3256 4 bmse001117 1 6 6 1 1 1 BMET001117 C6 C 13 29.3256 4 bmse001117 1 7 7 1 1 1 BMET001117 C7 C 13 29.3256 4 bmse001117 1 8 8 1 1 1 BMET001117 C8 C 13 29.3256 4 bmse001117 1 9 9 1 1 1 BMET001117 C9 C 13 29.3256 4 bmse001117 1 10 10 1 1 1 BMET001117 C10 C 13 29.3256 4 bmse001117 1 11 11 1 1 1 BMET001117 C11 C 13 31.7226 4 bmse001117 1 12 12 1 1 1 BMET001117 C12 C 13 29.3256 4 bmse001117 1 13 13 1 1 1 BMET001117 C13 C 13 29.3256 4 bmse001117 1 14 14 1 1 1 BMET001117 C14 C 13 24.5825 1 bmse001117 1 15 15 1 1 1 BMET001117 C15 C 13 33.7627 1 bmse001117 1 16 16 1 1 1 BMET001117 C16 C 13 173.7648 1 bmse001117 1 17 19 1 1 1 BMET001117 C19 C 13 62.3178 1 bmse001117 1 18 20 1 1 1 BMET001117 C20 C 13 70.1436 1 bmse001117 1 19 21 1 1 1 BMET001117 H21 H 1 5.2081 1 bmse001117 1 20 22 1 1 1 BMET001117 C22 C 13 63.2915 1 bmse001117 1 21 28 1 1 1 BMET001117 C28 C 13 40.0404 1 bmse001117 1 22 29 1 1 1 BMET001117 C29 C 13 64.0128 1 bmse001117 1 23 31 1 1 1 BMET001117 C31 C 13 173.9775 1 bmse001117 1 24 33 1 1 1 BMET001117 C33 C 13 30.8046 4 bmse001117 1 25 34 1 1 1 BMET001117 C34 C 13 31.2636 4 bmse001117 1 26 35 1 1 1 BMET001117 C35 C 13 177.4061 1 bmse001117 1 27 39 1 1 1 BMET001117 C39 C 13 173.4248 1 bmse001117 1 28 41 1 1 1 BMET001117 C41 C 13 33.7627 1 bmse001117 1 29 42 1 1 1 BMET001117 C42 C 13 24.5825 1 bmse001117 1 30 43 1 1 1 BMET001117 C43 C 13 29.3256 4 bmse001117 1 31 44 1 1 1 BMET001117 C44 C 13 29.3256 4 bmse001117 1 32 45 1 1 1 BMET001117 C45 C 13 29.3256 4 bmse001117 1 33 46 1 1 1 BMET001117 C46 C 13 29.3256 4 bmse001117 1 34 47 1 1 1 BMET001117 C47 C 13 29.3256 4 bmse001117 1 35 48 1 1 1 BMET001117 C48 C 13 29.3256 4 bmse001117 1 36 49 1 1 1 BMET001117 C49 C 13 29.3256 4 bmse001117 1 37 50 1 1 1 BMET001117 C50 C 13 29.3256 4 bmse001117 1 38 51 1 1 1 BMET001117 C51 C 13 29.3256 4 bmse001117 1 39 52 1 1 1 BMET001117 C52 C 13 29.3256 4 bmse001117 1 40 53 1 1 1 BMET001117 C53 C 13 29.3256 4 bmse001117 1 41 54 1 1 1 BMET001117 C54 C 13 22.4914 1 bmse001117 1 42 55 1 1 1 BMET001117 C55 C 13 13.7703 1 bmse001117 1 43 57 1 1 1 BMET001117 H57 H 1 0.8591 1 bmse001117 1 44 58 1 1 1 BMET001117 H58 H 1 0.8591 1 bmse001117 1 45 59 1 1 1 BMET001117 H59 H 1 0.8591 1 bmse001117 1 46 60 1 1 1 BMET001117 H60 H 1 1.2583 1 bmse001117 1 47 61 1 1 1 BMET001117 H61 H 1 1.2583 1 bmse001117 1 48 62 1 1 1 BMET001117 H62 H 1 1.2366 4 bmse001117 1 49 63 1 1 1 BMET001117 H63 H 1 1.2366 4 bmse001117 1 50 64 1 1 1 BMET001117 H64 H 1 1.2366 4 bmse001117 1 51 65 1 1 1 BMET001117 H65 H 1 1.2366 4 bmse001117 1 52 66 1 1 1 BMET001117 H66 H 1 1.2366 4 bmse001117 1 53 67 1 1 1 BMET001117 H67 H 1 1.2366 4 bmse001117 1 54 68 1 1 1 BMET001117 H68 H 1 1.2366 4 bmse001117 1 55 69 1 1 1 BMET001117 H69 H 1 1.2366 4 bmse001117 1 56 70 1 1 1 BMET001117 H70 H 1 1.2366 4 bmse001117 1 57 71 1 1 1 BMET001117 H71 H 1 1.2366 4 bmse001117 1 58 72 1 1 1 BMET001117 H72 H 1 1.2366 4 bmse001117 1 59 73 1 1 1 BMET001117 H73 H 1 1.2366 4 bmse001117 1 60 74 1 1 1 BMET001117 H74 H 1 1.2366 4 bmse001117 1 61 75 1 1 1 BMET001117 H75 H 1 1.2366 4 bmse001117 1 62 76 1 1 1 BMET001117 H76 H 1 1.2366 4 bmse001117 1 63 77 1 1 1 BMET001117 H77 H 1 1.2366 4 bmse001117 1 64 78 1 1 1 BMET001117 H78 H 1 1.2366 4 bmse001117 1 65 79 1 1 1 BMET001117 H79 H 1 1.2366 4 bmse001117 1 66 80 1 1 1 BMET001117 H80 H 1 1.2366 4 bmse001117 1 67 81 1 1 1 BMET001117 H81 H 1 1.2366 4 bmse001117 1 68 82 1 1 1 BMET001117 H82 H 1 1.2366 4 bmse001117 1 69 83 1 1 1 BMET001117 H83 H 1 1.2366 4 bmse001117 1 70 84 1 1 1 BMET001117 H84 H 1 1.5794 1 bmse001117 1 71 85 1 1 1 BMET001117 H85 H 1 1.5794 1 bmse001117 1 72 86 1 1 1 BMET001117 H86 H 1 2.2997 1 bmse001117 1 73 87 1 1 1 BMET001117 H87 H 1 2.2997 1 bmse001117 1 74 88 1 1 1 BMET001117 H88 H 1 4.1534 2 bmse001117 1 75 89 1 1 1 BMET001117 H89 H 1 4.3882 2 bmse001117 1 76 90 1 1 1 BMET001117 H90 H 1 3.9417 1 bmse001117 1 77 91 1 1 1 BMET001117 H91 H 1 3.9417 1 bmse001117 1 78 92 1 1 1 BMET001117 H92 H 1 3.3851 1 bmse001117 1 79 93 1 1 1 BMET001117 H93 H 1 3.3851 1 bmse001117 1 80 94 1 1 1 BMET001117 H94 H 1 3.8647 1 bmse001117 1 81 95 1 1 1 BMET001117 H95 H 1 3.8647 1 bmse001117 1 82 97 1 1 1 BMET001117 H97 H 1 2.5297 4 bmse001117 1 83 98 1 1 1 BMET001117 H98 H 1 2.4472 4 bmse001117 1 84 99 1 1 1 BMET001117 H99 H 1 2.4472 4 bmse001117 1 85 100 1 1 1 BMET001117 H100 H 1 2.4472 4 bmse001117 1 86 102 1 1 1 BMET001117 H102 H 1 2.2997 1 bmse001117 1 87 103 1 1 1 BMET001117 H103 H 1 2.2997 1 bmse001117 1 88 104 1 1 1 BMET001117 H104 H 1 1.5794 1 bmse001117 1 89 105 1 1 1 BMET001117 H105 H 1 1.5794 1 bmse001117 1 90 106 1 1 1 BMET001117 H106 H 1 1.2366 4 bmse001117 1 91 107 1 1 1 BMET001117 H107 H 1 1.2453 4 bmse001117 1 92 108 1 1 1 BMET001117 H108 H 1 1.2366 4 bmse001117 1 93 109 1 1 1 BMET001117 H109 H 1 1.2366 4 bmse001117 1 94 110 1 1 1 BMET001117 H110 H 1 1.2366 4 bmse001117 1 95 111 1 1 1 BMET001117 H111 H 1 1.2366 4 bmse001117 1 96 112 1 1 1 BMET001117 H112 H 1 1.2366 4 bmse001117 1 97 113 1 1 1 BMET001117 H113 H 1 1.2366 4 bmse001117 1 98 114 1 1 1 BMET001117 H114 H 1 1.2366 4 bmse001117 1 99 115 1 1 1 BMET001117 H115 H 1 1.2366 4 bmse001117 1 100 116 1 1 1 BMET001117 H116 H 1 1.2366 4 bmse001117 1 101 117 1 1 1 BMET001117 H117 H 1 1.2366 4 bmse001117 1 102 118 1 1 1 BMET001117 H118 H 1 1.2366 4 bmse001117 1 103 119 1 1 1 BMET001117 H119 H 1 1.2366 4 bmse001117 1 104 120 1 1 1 BMET001117 H120 H 1 1.2366 4 bmse001117 1 105 121 1 1 1 BMET001117 H121 H 1 1.2366 4 bmse001117 1 106 122 1 1 1 BMET001117 H122 H 1 1.2366 4 bmse001117 1 107 123 1 1 1 BMET001117 H123 H 1 1.2366 4 bmse001117 1 108 124 1 1 1 BMET001117 H124 H 1 1.2366 4 bmse001117 1 109 125 1 1 1 BMET001117 H125 H 1 1.2366 4 bmse001117 1 110 126 1 1 1 BMET001117 H126 H 1 1.2366 4 bmse001117 1 111 127 1 1 1 BMET001117 H127 H 1 1.2366 4 bmse001117 1 112 128 1 1 1 BMET001117 H128 H 1 1.2583 1 bmse001117 1 113 129 1 1 1 BMET001117 H129 H 1 1.2583 1 bmse001117 1 114 130 1 1 1 BMET001117 H130 H 1 0.8591 1 bmse001117 1 115 131 1 1 1 BMET001117 H131 H 1 0.8591 1 bmse001117 1 116 132 1 1 1 BMET001117 H132 H 1 0.8591 1 bmse001117 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 3 bmse001117 1 1 4 bmse001117 1 1 5 bmse001117 1 1 6 bmse001117 1 1 7 bmse001117 1 1 8 bmse001117 1 1 9 bmse001117 1 1 10 bmse001117 1 1 11 bmse001117 1 1 12 bmse001117 1 1 13 bmse001117 1 1 30 bmse001117 1 1 31 bmse001117 1 1 32 bmse001117 1 1 33 bmse001117 1 1 34 bmse001117 1 1 35 bmse001117 1 1 36 bmse001117 1 1 37 bmse001117 1 1 38 bmse001117 1 1 39 bmse001117 1 1 40 bmse001117 1 2 48 bmse001117 1 2 49 bmse001117 1 2 50 bmse001117 1 2 51 bmse001117 1 2 52 bmse001117 1 2 53 bmse001117 1 2 54 bmse001117 1 2 55 bmse001117 1 2 56 bmse001117 1 2 57 bmse001117 1 2 58 bmse001117 1 2 59 bmse001117 1 2 60 bmse001117 1 2 61 bmse001117 1 2 62 bmse001117 1 2 63 bmse001117 1 2 64 bmse001117 1 2 65 bmse001117 1 2 66 bmse001117 1 2 67 bmse001117 1 2 68 bmse001117 1 2 69 bmse001117 1 2 90 bmse001117 1 2 91 bmse001117 1 2 92 bmse001117 1 2 93 bmse001117 1 2 94 bmse001117 1 2 95 bmse001117 1 2 96 bmse001117 1 2 97 bmse001117 1 2 98 bmse001117 1 2 99 bmse001117 1 2 100 bmse001117 1 2 101 bmse001117 1 2 102 bmse001117 1 2 103 bmse001117 1 2 104 bmse001117 1 2 105 bmse001117 1 2 106 bmse001117 1 2 107 bmse001117 1 2 108 bmse001117 1 2 109 bmse001117 1 2 110 bmse001117 1 2 111 bmse001117 1 3 82 bmse001117 1 3 83 bmse001117 1 3 84 bmse001117 1 3 85 bmse001117 1 4 24 bmse001117 1 4 25 bmse001117 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 bmse001117 _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 bmse001117 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 bmse001117 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001117 1 2 bmse001117 1 3 bmse001117 1 4 bmse001117 1 5 bmse001117 1 6 bmse001117 1 7 bmse001117 1 8 bmse001117 1 9 bmse001117 1 10 bmse001117 1 11 bmse001117 1 12 bmse001117 1 13 bmse001117 1 14 bmse001117 1 15 bmse001117 1 16 bmse001117 1 17 bmse001117 1 18 bmse001117 1 19 bmse001117 1 20 bmse001117 1 21 bmse001117 1 22 bmse001117 1 23 bmse001117 1 24 bmse001117 1 25 bmse001117 1 26 bmse001117 1 27 bmse001117 1 28 bmse001117 1 29 bmse001117 1 30 bmse001117 1 31 bmse001117 1 32 bmse001117 1 33 bmse001117 1 34 bmse001117 1 35 bmse001117 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 1 154.26 'relative height' bmse001117 1 2 613.98 'relative height' bmse001117 1 3 170.53 'relative height' bmse001117 1 4 172.21 'relative height' bmse001117 1 5 212.03 'relative height' bmse001117 1 6 183.50 'relative height' bmse001117 1 7 206.33 'relative height' bmse001117 1 8 213.10 'relative height' bmse001117 1 9 185.57 'relative height' bmse001117 1 10 162.47 'relative height' bmse001117 1 11 316.63 'relative height' bmse001117 1 12 315.10 'relative height' bmse001117 1 13 349.72 'relative height' bmse001117 1 14 472.00 'relative height' bmse001117 1 15 263.80 'relative height' bmse001117 1 16 319.46 'relative height' bmse001117 1 17 564.52 'relative height' bmse001117 1 18 762.54 'relative height' bmse001117 1 19 509.40 'relative height' bmse001117 1 20 266.29 'relative height' bmse001117 1 21 392.34 'relative height' bmse001117 1 22 319.51 'relative height' bmse001117 1 23 393.73 'relative height' bmse001117 1 24 411.12 'relative height' bmse001117 1 25 185.96 'relative height' bmse001117 1 26 356.38 'relative height' bmse001117 1 27 890.60 'relative height' bmse001117 1 28 909.31 'relative height' bmse001117 1 29 420.98 'relative height' bmse001117 1 30 494.14 'relative height' bmse001117 1 31 16388.08 'relative height' bmse001117 1 32 1069.75 'relative height' bmse001117 1 33 2600.66 'relative height' bmse001117 1 34 1172.10 'relative height' bmse001117 1 35 298.78 'relative height' bmse001117 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 5.2007 bmse001117 1 2 1 4.4571 bmse001117 1 3 1 4.3882 bmse001117 1 4 1 4.3818 bmse001117 1 5 1 4.3641 bmse001117 1 6 1 4.3578 bmse001117 1 7 1 4.1580 bmse001117 1 8 1 4.1444 bmse001117 1 9 1 4.1339 bmse001117 1 10 1 4.1204 bmse001117 1 11 1 3.9281 bmse001117 1 12 1 3.8607 bmse001117 1 13 1 3.3866 bmse001117 1 14 1 3.3770 bmse001117 1 15 1 3.3673 bmse001117 1 16 1 3.3179 bmse001117 1 17 1 3.3146 bmse001117 1 18 1 3.3113 bmse001117 1 19 1 3.3080 bmse001117 1 20 1 3.3048 bmse001117 1 21 1 2.5203 bmse001117 1 22 1 2.5066 bmse001117 1 23 1 2.4410 bmse001117 1 24 1 2.4274 bmse001117 1 25 1 2.4155 bmse001117 1 26 1 2.3050 bmse001117 1 27 1 2.2916 bmse001117 1 28 1 2.2759 bmse001117 1 29 1 2.2614 bmse001117 1 30 1 1.5629 bmse001117 1 31 1 1.2224 bmse001117 1 32 1 0.8552 bmse001117 1 33 1 0.8416 bmse001117 1 34 1 0.8273 bmse001117 1 35 1 0.7901 bmse001117 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 bmse001117 _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 bmse001117 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 bmse001117 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001117 3 2 bmse001117 3 3 bmse001117 3 4 bmse001117 3 5 bmse001117 3 6 bmse001117 3 7 bmse001117 3 8 bmse001117 3 9 bmse001117 3 10 bmse001117 3 11 bmse001117 3 12 bmse001117 3 13 bmse001117 3 14 bmse001117 3 15 bmse001117 3 16 bmse001117 3 17 bmse001117 3 18 bmse001117 3 19 bmse001117 3 20 bmse001117 3 21 bmse001117 3 22 bmse001117 3 23 bmse001117 3 24 bmse001117 3 25 bmse001117 3 26 bmse001117 3 27 bmse001117 3 28 bmse001117 3 29 bmse001117 3 30 bmse001117 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 0.06 'relative height' bmse001117 3 2 0.12 'relative height' bmse001117 3 3 0.20 'relative height' bmse001117 3 4 0.29 'relative height' bmse001117 3 5 0.11 'relative height' bmse001117 3 6 0.12 'relative height' bmse001117 3 7 0.09 'relative height' bmse001117 3 8 0.09 'relative height' bmse001117 3 9 0.09 'relative height' bmse001117 3 10 0.08 'relative height' bmse001117 3 11 0.19 'relative height' bmse001117 3 12 0.09 'relative height' bmse001117 3 13 0.09 'relative height' bmse001117 3 14 0.39 'relative height' bmse001117 3 15 0.33 'relative height' bmse001117 3 16 0.73 'relative height' bmse001117 3 17 0.19 'relative height' bmse001117 3 18 0.12 'relative height' bmse001117 3 19 2.12 'relative height' bmse001117 3 20 0.79 'relative height' bmse001117 3 21 1.36 'relative height' bmse001117 3 22 0.42 'relative height' bmse001117 3 23 0.58 'relative height' bmse001117 3 24 1.40 'relative height' bmse001117 3 25 0.41 'relative height' bmse001117 3 26 0.33 'relative height' bmse001117 3 27 0.44 'relative height' bmse001117 3 28 0.52 'relative height' bmse001117 3 29 1.46 'relative height' bmse001117 3 30 0.68 'relative height' bmse001117 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 1 177.4061 bmse001117 3 2 1 173.9775 bmse001117 3 3 1 173.7648 bmse001117 3 4 1 173.4248 bmse001117 3 5 1 70.2006 bmse001117 3 6 1 70.1369 bmse001117 3 7 1 63.9214 bmse001117 3 8 1 63.8770 bmse001117 3 9 1 63.1920 bmse001117 3 10 1 63.1506 bmse001117 3 11 1 62.3084 bmse001117 3 12 1 39.8264 bmse001117 3 13 1 39.7724 bmse001117 3 14 1 33.9318 bmse001117 3 15 1 33.7795 bmse001117 3 16 1 31.6202 bmse001117 3 17 1 31.1369 bmse001117 3 18 1 30.6795 bmse001117 3 19 1 29.3938 bmse001117 3 20 1 29.3723 bmse001117 3 21 1 29.3505 bmse001117 3 22 1 29.2277 bmse001117 3 23 1 29.2131 bmse001117 3 24 1 29.0611 bmse001117 3 25 1 29.0402 bmse001117 3 26 1 29.0163 bmse001117 3 27 1 24.5954 bmse001117 3 28 1 24.5591 bmse001117 3 29 1 22.3623 bmse001117 3 30 1 13.6196 bmse001117 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 35 177.4061 1 26 1 1 1 BMET001117 C35 bmse001117 3 11 1 19 62.3084 1 17 1 1 1 BMET001117 C19 bmse001117 3 12 1 28 39.8264 1 21 1 1 1 BMET001117 C28 bmse001117 3 14 1 15 33.9318 1 15 1 1 1 BMET001117 C15 bmse001117 3 15 1 41 33.7795 1 28 1 1 1 BMET001117 C41 bmse001117 3 2 1 31 173.9775 1 23 1 1 1 BMET001117 C31 bmse001117 3 27 1 14 24.5954 1 14 1 1 1 BMET001117 C14 bmse001117 3 28 1 42 24.5591 1 29 1 1 1 BMET001117 C42 bmse001117 3 29 1 2 22.3623 1 2 1 1 1 BMET001117 C2 bmse001117 3 3 1 16 173.7648 1 16 1 1 1 BMET001117 C16 bmse001117 3 30 1 1 13.6196 1 1 1 1 1 BMET001117 C1 bmse001117 3 4 1 39 173.4248 1 27 1 1 1 BMET001117 C39 bmse001117 3 6 1 20 70.1369 1 18 1 1 1 BMET001117 C20 bmse001117 3 7 1 29 63.9214 1 22 1 1 1 BMET001117 C29 bmse001117 3 9 1 22 63.1920 1 20 1 1 1 BMET001117 C22 bmse001117 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 bmse001117 _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 bmse001117 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 bmse001117 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001117 4 2 bmse001117 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 5.00 'relative height' bmse001117 4 2 4.45 'relative height' bmse001117 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 70.1997 bmse001117 4 2 1 70.1359 bmse001117 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 bmse001117 _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 bmse001117 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 bmse001117 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001117 5 2 bmse001117 5 3 bmse001117 5 4 bmse001117 5 5 bmse001117 5 6 bmse001117 5 7 bmse001117 5 8 bmse001117 5 9 bmse001117 5 10 bmse001117 5 11 bmse001117 5 12 bmse001117 5 13 bmse001117 5 14 bmse001117 5 15 bmse001117 5 16 bmse001117 5 17 bmse001117 5 18 bmse001117 5 19 bmse001117 5 20 bmse001117 5 21 bmse001117 5 22 bmse001117 5 23 bmse001117 5 24 bmse001117 5 25 bmse001117 5 26 bmse001117 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 1.57 'relative height' bmse001117 5 2 1.45 'relative height' bmse001117 5 3 -1.46 'relative height' bmse001117 5 4 -1.36 'relative height' bmse001117 5 5 -1.32 'relative height' bmse001117 5 6 -1.35 'relative height' bmse001117 5 7 -2.89 'relative height' bmse001117 5 8 -1.51 'relative height' bmse001117 5 9 -1.37 'relative height' bmse001117 5 10 -4.71 'relative height' bmse001117 5 11 -5.30 'relative height' bmse001117 5 12 -6.35 'relative height' bmse001117 5 13 -2.17 'relative height' bmse001117 5 14 -1.43 'relative height' bmse001117 5 15 -15.00 'relative height' bmse001117 5 16 -5.64 'relative height' bmse001117 5 17 -7.07 'relative height' bmse001117 5 18 -3.01 'relative height' bmse001117 5 19 -3.61 'relative height' bmse001117 5 20 -7.77 'relative height' bmse001117 5 21 -3.33 'relative height' bmse001117 5 22 -3.13 'relative height' bmse001117 5 23 -4.30 'relative height' bmse001117 5 24 0.21 'relative height' bmse001117 5 25 -9.67 'relative height' bmse001117 5 26 7.01 'relative height' bmse001117 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 70.1784 bmse001117 5 2 1 70.1144 bmse001117 5 3 1 63.8988 bmse001117 5 4 1 63.8547 bmse001117 5 5 1 63.1701 bmse001117 5 6 1 63.1301 bmse001117 5 7 1 62.2869 bmse001117 5 8 1 39.8051 bmse001117 5 9 1 39.7531 bmse001117 5 10 1 33.9089 bmse001117 5 11 1 33.7569 bmse001117 5 12 1 31.6035 bmse001117 5 13 1 31.1159 bmse001117 5 14 1 30.6578 bmse001117 5 15 1 29.3754 bmse001117 5 16 1 29.3457 bmse001117 5 17 1 29.3293 bmse001117 5 18 1 29.2108 bmse001117 5 19 1 29.1899 bmse001117 5 20 1 29.0378 bmse001117 5 21 1 29.0232 bmse001117 5 22 1 24.5764 bmse001117 5 23 1 24.5364 bmse001117 5 24 1 22.3628 bmse001117 5 25 1 22.3388 bmse001117 5 26 1 13.6022 bmse001117 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 bmse001117 _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 bmse001117 6 2 H 1 'Full H' 12.99 ppm bmse001117 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 bmse001117 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001117 6 2 bmse001117 6 3 bmse001117 6 4 bmse001117 6 5 bmse001117 6 6 bmse001117 6 7 bmse001117 6 8 bmse001117 6 9 bmse001117 6 10 bmse001117 6 11 bmse001117 6 12 bmse001117 6 13 bmse001117 6 14 bmse001117 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 65183.39 'absolute height' bmse001117 6 2 113569.32 'absolute height' bmse001117 6 3 106930.12 'absolute height' bmse001117 6 4 49261.42 'absolute height' bmse001117 6 5 49208.99 'absolute height' bmse001117 6 6 85540.13 'absolute height' bmse001117 6 7 162689.64 'absolute height' bmse001117 6 8 80127.86 'absolute height' bmse001117 6 9 78549.09 'absolute height' bmse001117 6 10 89586.99 'absolute height' bmse001117 6 11 1108816.29 'absolute height' bmse001117 6 12 129291.00 'absolute height' bmse001117 6 13 74844.04 'absolute height' bmse001117 6 14 139384.04 'absolute height' bmse001117 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 70.1436 bmse001117 6 1 2 5.2081 bmse001117 6 2 1 64.0128 bmse001117 6 2 2 3.8647 bmse001117 6 3 1 63.2915 bmse001117 6 3 2 3.9417 bmse001117 6 4 1 62.3178 bmse001117 6 4 2 4.1534 bmse001117 6 5 1 62.2817 bmse001117 6 5 2 4.3882 bmse001117 6 6 1 40.0404 bmse001117 6 6 2 3.3851 bmse001117 6 7 1 33.7627 bmse001117 6 7 2 2.2997 bmse001117 6 8 1 31.2636 bmse001117 6 8 2 2.4472 bmse001117 6 9 1 30.8046 bmse001117 6 9 2 2.5297 bmse001117 6 10 1 31.7226 bmse001117 6 10 2 1.2366 bmse001117 6 11 1 29.3256 bmse001117 6 11 2 1.2453 bmse001117 6 12 1 24.5825 bmse001117 6 12 2 1.5794 bmse001117 6 13 1 22.4914 bmse001117 6 13 2 1.2583 bmse001117 6 14 1 13.7703 bmse001117 6 14 2 0.8591 bmse001117 6 stop_ save_