data_bmse001199 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001199 _Entry.Title ; benzyl-dimethyl-tetradecylazanium chloride ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2016-06-24 _Entry.Accession_date 2016-06-24 _Entry.Last_release_date 2016-06-24 _Entry.Original_release_date 2016-06-24 _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/BMSE001199 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. . . bmse001199 2 Lawrence Clos L. J. II bmse001199 3 Christopher Stancic C. . . bmse001199 4 Mark Anderson M. E. . bmse001199 5 John Markley J. L. . bmse001199 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 bmse001199 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001199 spectral_peak_list 5 bmse001199 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 23 bmse001199 '1H chemical shifts' 42 bmse001199 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 . . 2016-06-24 . original BMRB . bmse001199 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001199 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001199 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001199 _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. bmse001199 1 2 Tanya Barrett T. . bmse001199 1 3 Dennis Benson D. A. bmse001199 1 4 Stephen Bryant S. H. bmse001199 1 5 Kathi Canese K. . bmse001199 1 6 Vyacheslav Chetvenin V. . bmse001199 1 7 Deanna Church D. M. bmse001199 1 8 Michael DiCuccio M. . bmse001199 1 9 Ron Edgar R. . bmse001199 1 10 Scott Federhen S. . bmse001199 1 11 Lewis Geer L. Y. bmse001199 1 13 Yuri Kapustin Y. . bmse001199 1 14 Oleg Khovayko O. . bmse001199 1 15 David Landsman D. . bmse001199 1 16 David Lipman D. J. bmse001199 1 17 Thomas Madden T. L. bmse001199 1 18 Donna Maglott D. R. bmse001199 1 19 James Ostell J. . bmse001199 1 20 Vadim Miller V. . bmse001199 1 21 Kim Pruitt K. D. bmse001199 1 22 Gregory Schuler G. D. bmse001199 1 23 Edwin Sequeira E. . bmse001199 1 24 Steven Sherry S. T. bmse001199 1 25 Karl Sirotkin K. . bmse001199 1 26 Alexandre Souvorov A. . bmse001199 1 27 Grigory Starchenko G. . bmse001199 1 28 Roman Tatusov R. L. bmse001199 1 29 Tatiana Tatusova T. A. bmse001199 1 30 Lukas Wagner L. . bmse001199 1 31 Eugene Yaschenko E. . bmse001199 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001199 _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 bmse001199 2 2 M Jofre M. F. . bmse001199 2 3 James Ellinger J. J. . bmse001199 2 4 William Westler W. M. . bmse001199 2 5 John Markley J. L. . bmse001199 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001199 _Assembly.ID 1 _Assembly.Name 'benzyl-dimethyl-tetradecylazanium chloride' _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 'benzyl-dimethyl-tetradecylazanium chloride' 1 $entity_1 yes native no no bmse001199 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 BMET001199 Cl67 Cl bmse001199 1 2 1 1 1 1 BMET001199 N24 N bmse001199 1 3 1 1 1 1 BMET001199 C21 C bmse001199 1 4 1 1 1 1 BMET001199 C18 C bmse001199 1 5 1 1 1 1 BMET001199 C22 C bmse001199 1 6 1 1 1 1 BMET001199 C14 C bmse001199 1 7 1 1 1 1 BMET001199 C2 C bmse001199 1 8 1 1 1 1 BMET001199 C3 C bmse001199 1 9 1 1 1 1 BMET001199 C13 C bmse001199 1 10 1 1 1 1 BMET001199 C12 C bmse001199 1 11 1 1 1 1 BMET001199 C11 C bmse001199 1 12 1 1 1 1 BMET001199 C23 C bmse001199 1 13 1 1 1 1 BMET001199 C10 C bmse001199 1 14 1 1 1 1 BMET001199 C9 C bmse001199 1 15 1 1 1 1 BMET001199 C8 C bmse001199 1 16 1 1 1 1 BMET001199 C7 C bmse001199 1 17 1 1 1 1 BMET001199 C6 C bmse001199 1 18 1 1 1 1 BMET001199 C19 C bmse001199 1 19 1 1 1 1 BMET001199 C20 C bmse001199 1 20 1 1 1 1 BMET001199 C5 C bmse001199 1 21 1 1 1 1 BMET001199 C16 C bmse001199 1 22 1 1 1 1 BMET001199 C17 C bmse001199 1 23 1 1 1 1 BMET001199 C4 C bmse001199 1 24 1 1 1 1 BMET001199 C15 C bmse001199 1 25 1 1 1 1 BMET001199 C1 C bmse001199 1 26 1 1 1 1 BMET001199 H63 H bmse001199 1 27 1 1 1 1 BMET001199 H64 H bmse001199 1 28 1 1 1 1 BMET001199 H59 H bmse001199 1 29 1 1 1 1 BMET001199 H60 H bmse001199 1 30 1 1 1 1 BMET001199 H65 H bmse001199 1 31 1 1 1 1 BMET001199 H66 H bmse001199 1 32 1 1 1 1 BMET001199 H54 H bmse001199 1 33 1 1 1 1 BMET001199 H55 H bmse001199 1 34 1 1 1 1 BMET001199 H28 H bmse001199 1 35 1 1 1 1 BMET001199 H29 H bmse001199 1 36 1 1 1 1 BMET001199 H30 H bmse001199 1 37 1 1 1 1 BMET001199 H31 H bmse001199 1 38 1 1 1 1 BMET001199 H32 H bmse001199 1 39 1 1 1 1 BMET001199 H33 H bmse001199 1 40 1 1 1 1 BMET001199 H52 H bmse001199 1 41 1 1 1 1 BMET001199 H53 H bmse001199 1 42 1 1 1 1 BMET001199 H50 H bmse001199 1 43 1 1 1 1 BMET001199 H51 H bmse001199 1 44 1 1 1 1 BMET001199 H48 H bmse001199 1 45 1 1 1 1 BMET001199 H49 H bmse001199 1 46 1 1 1 1 BMET001199 H46 H bmse001199 1 47 1 1 1 1 BMET001199 H47 H bmse001199 1 48 1 1 1 1 BMET001199 H44 H bmse001199 1 49 1 1 1 1 BMET001199 H45 H bmse001199 1 50 1 1 1 1 BMET001199 H42 H bmse001199 1 51 1 1 1 1 BMET001199 H43 H bmse001199 1 52 1 1 1 1 BMET001199 H40 H bmse001199 1 53 1 1 1 1 BMET001199 H41 H bmse001199 1 54 1 1 1 1 BMET001199 H38 H bmse001199 1 55 1 1 1 1 BMET001199 H39 H bmse001199 1 56 1 1 1 1 BMET001199 H61 H bmse001199 1 57 1 1 1 1 BMET001199 H62 H bmse001199 1 58 1 1 1 1 BMET001199 H36 H bmse001199 1 59 1 1 1 1 BMET001199 H37 H bmse001199 1 60 1 1 1 1 BMET001199 H57 H bmse001199 1 61 1 1 1 1 BMET001199 H58 H bmse001199 1 62 1 1 1 1 BMET001199 H34 H bmse001199 1 63 1 1 1 1 BMET001199 H35 H bmse001199 1 64 1 1 1 1 BMET001199 H56 H bmse001199 1 65 1 1 1 1 BMET001199 H26 H bmse001199 1 66 1 1 1 1 BMET001199 H27 H bmse001199 1 67 1 1 1 1 BMET001199 H25 H bmse001199 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001199 _Entity.ID 1 _Entity.Name 'benzyl-dimethyl-tetradecylazanium chloride' _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 BMET001199 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 368.039280000001 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 BMET001199 $chem_comp_1 bmse001199 1 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 BMET001199 Cl67 bmse001199 1 2 1 BMET001199 N24 bmse001199 1 3 1 BMET001199 C21 bmse001199 1 4 1 BMET001199 C18 bmse001199 1 5 1 BMET001199 C22 bmse001199 1 6 1 BMET001199 C14 bmse001199 1 7 1 BMET001199 C2 bmse001199 1 8 1 BMET001199 C3 bmse001199 1 9 1 BMET001199 C13 bmse001199 1 10 1 BMET001199 C12 bmse001199 1 11 1 BMET001199 C11 bmse001199 1 12 1 BMET001199 C23 bmse001199 1 13 1 BMET001199 C10 bmse001199 1 14 1 BMET001199 C9 bmse001199 1 15 1 BMET001199 C8 bmse001199 1 16 1 BMET001199 C7 bmse001199 1 17 1 BMET001199 C6 bmse001199 1 18 1 BMET001199 C19 bmse001199 1 19 1 BMET001199 C20 bmse001199 1 20 1 BMET001199 C5 bmse001199 1 21 1 BMET001199 C16 bmse001199 1 22 1 BMET001199 C17 bmse001199 1 23 1 BMET001199 C4 bmse001199 1 24 1 BMET001199 C15 bmse001199 1 25 1 BMET001199 C1 bmse001199 1 26 1 BMET001199 H63 bmse001199 1 27 1 BMET001199 H64 bmse001199 1 28 1 BMET001199 H59 bmse001199 1 29 1 BMET001199 H60 bmse001199 1 30 1 BMET001199 H65 bmse001199 1 31 1 BMET001199 H66 bmse001199 1 32 1 BMET001199 H54 bmse001199 1 33 1 BMET001199 H55 bmse001199 1 34 1 BMET001199 H28 bmse001199 1 35 1 BMET001199 H29 bmse001199 1 36 1 BMET001199 H30 bmse001199 1 37 1 BMET001199 H31 bmse001199 1 38 1 BMET001199 H32 bmse001199 1 39 1 BMET001199 H33 bmse001199 1 40 1 BMET001199 H52 bmse001199 1 41 1 BMET001199 H53 bmse001199 1 42 1 BMET001199 H50 bmse001199 1 43 1 BMET001199 H51 bmse001199 1 44 1 BMET001199 H48 bmse001199 1 45 1 BMET001199 H49 bmse001199 1 46 1 BMET001199 H46 bmse001199 1 47 1 BMET001199 H47 bmse001199 1 48 1 BMET001199 H44 bmse001199 1 49 1 BMET001199 H45 bmse001199 1 50 1 BMET001199 H42 bmse001199 1 51 1 BMET001199 H43 bmse001199 1 52 1 BMET001199 H40 bmse001199 1 53 1 BMET001199 H41 bmse001199 1 54 1 BMET001199 H38 bmse001199 1 55 1 BMET001199 H39 bmse001199 1 56 1 BMET001199 H61 bmse001199 1 57 1 BMET001199 H62 bmse001199 1 58 1 BMET001199 H36 bmse001199 1 59 1 BMET001199 H37 bmse001199 1 60 1 BMET001199 H57 bmse001199 1 61 1 BMET001199 H58 bmse001199 1 62 1 BMET001199 H34 bmse001199 1 63 1 BMET001199 H35 bmse001199 1 64 1 BMET001199 H56 bmse001199 1 65 1 BMET001199 H26 bmse001199 1 66 1 BMET001199 H27 bmse001199 1 67 1 BMET001199 H25 bmse001199 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 bmse001199 _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 bmse001199 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 bmse001199 _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' bmse001199 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 bmse001199 _Chem_comp.ID BMET001199 _Chem_comp.Provenance BMRB _Chem_comp.Name 'benzyl-dimethyl-tetradecylazanium chloride' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001199 _Chem_comp.Initial_date 2016-06-24 _Chem_comp.Number_atoms_all 67 _Chem_comp.Number_atoms_nh 25 _Chem_comp.InChI_code InChI=1S/C23H42N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;/h15-17,19-20H,4-14,18,21-22H2,1-3H3;1H/q+1;/p-1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula C23H42ClN _Chem_comp.Formula_weight 368.039280000001 _Chem_comp.Formula_mono_iso_wt_nat 367.300578029001 _Chem_comp.Formula_mono_iso_wt_13C 390.377739303001 _Chem_comp.Formula_mono_iso_wt_15N 368.297612922001 _Chem_comp.Formula_mono_iso_wt_13C_15N 391.374774196001 _Chem_comp.Image_file_name bmse001199.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001199.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 'Benzalkonium chloride' name bmse001199 BMET001199 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 CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-] SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001199 BMET001199 CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1.[Cl-] SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001199 BMET001199 CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-] SMILES_CANONICAL RDKit 2016.03.1 bmse001199 BMET001199 CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-] SMILES_ISOMERIC RDKit 2016.03.1 bmse001199 BMET001199 CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.[Cl-] SMILES OpenBabel 2.3.2 bmse001199 BMET001199 CCCCCCCCCCCCCC[N+](Cc1ccccc1)(C)C.[Cl-] SMILES_CANONICAL OpenBabel 2.3.2 bmse001199 BMET001199 ; InChI=1S/C23H42N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;/h15-17,19-20H,4-14,18,21-22H2,1-3H3;1H/q+1;/p-1 ; INCHI OpenBabel 2.3.2 bmse001199 BMET001199 ; InChI=1S/C23H42N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;/h15-17,19-20H,4-14,18,21-22H2,1-3H3;1H/q+1;/p-1 ; INCHI PUBCHEM_IUPAC na bmse001199 BMET001199 ; InChI=1S/C23H42N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;/h15-17,19-20H,4-14,18,21-22H2,1-3H3;1H/q+1;/p-1 ; INCHI RDKit 2016.03.1 bmse001199 BMET001199 OCBHHZMJRVXXQK-UHFFFAOYSA-M INCHI_KEY OpenBabel 2.3.2 bmse001199 BMET001199 OCBHHZMJRVXXQK-UHFFFAOYSA-M INCHI_KEY PUBCHEM_IUPAC na bmse001199 BMET001199 OCBHHZMJRVXXQK-UHFFFAOYSA-M INCHI_KEY RDKit 2016.03.1 bmse001199 BMET001199 [Cl-].[N+](CCCCCCCCCCCCCC)(Cc1ccccc1)(C)C SMILES RDKit 2016.03.1 bmse001199 BMET001199 InChI=1S/C23H42N.ClH/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23;/h15-17,19-20H,4-14,18,21-22H2,1-3H3;1H/q+1;/p-1 INCHI ALATIS 1.0 bmse001199 BMET001199 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 benzyl-dimethyl-myristyl-ammonium;chloride PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001199 BMET001199 benzyl-dimethyl-tetradecyl-ammonium;chloride PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001199 BMET001199 'benzyl-dimethyl-tetradecylazanium chloride' 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001199 BMET001199 benzyl-dimethyl-tetradecylazanium;chloride PUBCHEM_IUPAC_NAME na na bmse001199 BMET001199 dimethyl-(phenylmethyl)-tetradecyl-azanium;chloride PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001199 BMET001199 dimethyl-(phenylmethyl)-tetradecylammonium;chloride PUBCHEM_IUPAC_CAS_NAME na na bmse001199 BMET001199 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 Cl67 Cl N -1 no 10.9512 7.37 1 bmse001199 BMET001199 N24 N N 1 no 2.269 4.12 2 bmse001199 BMET001199 C21 C N 0 no 3.135 4.62 3 bmse001199 BMET001199 C18 C N 0 no 3.135 5.62 4 bmse001199 BMET001199 C22 C N 0 no 1.403 3.62 5 bmse001199 BMET001199 C14 C N 0 no 4.001 6.12 6 bmse001199 BMET001199 C2 C N 0 no 1.769 4.986 7 bmse001199 BMET001199 C3 C N 0 no 2.769 3.254 8 bmse001199 BMET001199 C13 C N 0 no 4.001 7.12 9 bmse001199 BMET001199 C12 C N 0 no 4.8671 7.62 10 bmse001199 BMET001199 C11 C N 0 no 4.8671 8.62 11 bmse001199 BMET001199 C23 C N 0 yes 1.403 2.62 12 bmse001199 BMET001199 C10 C N 0 no 5.7331 9.12 13 bmse001199 BMET001199 C9 C N 0 no 5.7331 10.12 14 bmse001199 BMET001199 C8 C N 0 no 6.5991 10.62 15 bmse001199 BMET001199 C7 C N 0 no 6.5991 11.62 16 bmse001199 BMET001199 C6 C N 0 no 7.4651 12.12 17 bmse001199 BMET001199 C19 C N 0 yes 0.5369 2.12 18 bmse001199 BMET001199 C20 C N 0 yes 2.269 2.12 19 bmse001199 BMET001199 C5 C N 0 no 7.4651 13.12 20 bmse001199 BMET001199 C16 C N 0 yes 0.5369 1.12 21 bmse001199 BMET001199 C17 C N 0 yes 2.269 1.12 22 bmse001199 BMET001199 C4 C N 0 no 8.3312 13.62 23 bmse001199 BMET001199 C15 C N 0 yes 1.403 0.62 24 bmse001199 BMET001199 C1 C N 0 no 8.3312 14.62 25 bmse001199 BMET001199 H63 H N 0 no 3.3471 4.0374 26 bmse001199 BMET001199 H64 H N 0 no 3.7456 4.7277 27 bmse001199 BMET001199 H59 H N 0 no 2.923 6.2026 28 bmse001199 BMET001199 H60 H N 0 no 2.5244 5.5123 29 bmse001199 BMET001199 H65 H N 0 no 1.1909 4.2026 30 bmse001199 BMET001199 H66 H N 0 no 0.7924 3.5123 31 bmse001199 BMET001199 H54 H N 0 no 4.2131 5.5374 32 bmse001199 BMET001199 H55 H N 0 no 4.6116 6.2277 33 bmse001199 BMET001199 H28 H N 0 no 2.3059 5.296 34 bmse001199 BMET001199 H29 H N 0 no 1.459 5.523 35 bmse001199 BMET001199 H30 H N 0 no 1.232 4.676 36 bmse001199 BMET001199 H31 H N 0 no 2.232 2.944 37 bmse001199 BMET001199 H32 H N 0 no 3.079 2.717 38 bmse001199 BMET001199 H33 H N 0 no 3.3059 3.564 39 bmse001199 BMET001199 H52 H N 0 no 3.789 7.7026 40 bmse001199 BMET001199 H53 H N 0 no 3.3905 7.0123 41 bmse001199 BMET001199 H50 H N 0 no 5.0791 7.0374 42 bmse001199 BMET001199 H51 H N 0 no 5.4776 7.7277 43 bmse001199 BMET001199 H48 H N 0 no 4.655 9.2026 44 bmse001199 BMET001199 H49 H N 0 no 4.2565 8.5123 45 bmse001199 BMET001199 H46 H N 0 no 5.9451 8.5374 46 bmse001199 BMET001199 H47 H N 0 no 6.3437 9.2277 47 bmse001199 BMET001199 H44 H N 0 no 5.521 10.7026 48 bmse001199 BMET001199 H45 H N 0 no 5.1225 10.0123 49 bmse001199 BMET001199 H42 H N 0 no 6.8112 10.0374 50 bmse001199 BMET001199 H43 H N 0 no 7.2097 10.7277 51 bmse001199 BMET001199 H40 H N 0 no 6.3871 12.2026 52 bmse001199 BMET001199 H41 H N 0 no 5.9885 11.5123 53 bmse001199 BMET001199 H38 H N 0 no 7.6772 11.5374 54 bmse001199 BMET001199 H39 H N 0 no 8.0757 12.2277 55 bmse001199 BMET001199 H61 H N 0 no 0.0 2.43 56 bmse001199 BMET001199 H62 H N 0 no 2.8059 2.43 57 bmse001199 BMET001199 H36 H N 0 no 7.2531 13.7026 58 bmse001199 BMET001199 H37 H N 0 no 6.8546 13.0123 59 bmse001199 BMET001199 H57 H N 0 no 8.5432 13.0374 60 bmse001199 BMET001199 H58 H N 0 no 8.9417 13.7277 61 bmse001199 BMET001199 H34 H N 0 no 0.0 0.81 62 bmse001199 BMET001199 H35 H N 0 no 2.8059 0.81 63 bmse001199 BMET001199 H56 H N 0 no 1.403 0.0 64 bmse001199 BMET001199 H26 H N 0 no 8.9512 14.62 65 bmse001199 BMET001199 H27 H N 0 no 8.3312 15.24 66 bmse001199 BMET001199 H25 H N 0 no 7.7112 14.62 67 bmse001199 BMET001199 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 N24 C21 no N 1 bmse001199 BMET001199 2 covalent SING N24 C22 no N 2 bmse001199 BMET001199 3 covalent SING N24 C2 no N 3 bmse001199 BMET001199 4 covalent SING N24 C3 no N 4 bmse001199 BMET001199 5 covalent SING C21 C18 no N 5 bmse001199 BMET001199 6 covalent SING C21 H63 no N 6 bmse001199 BMET001199 7 covalent SING C21 H64 no N 7 bmse001199 BMET001199 8 covalent SING C18 C14 no N 8 bmse001199 BMET001199 9 covalent SING C18 H59 no N 9 bmse001199 BMET001199 10 covalent SING C18 H60 no N 10 bmse001199 BMET001199 11 covalent SING C22 C23 no N 11 bmse001199 BMET001199 12 covalent SING C22 H65 no N 12 bmse001199 BMET001199 13 covalent SING C22 H66 no N 13 bmse001199 BMET001199 14 covalent SING C14 C13 no N 14 bmse001199 BMET001199 15 covalent SING C14 H54 no N 15 bmse001199 BMET001199 16 covalent SING C14 H55 no N 16 bmse001199 BMET001199 17 covalent SING C2 H28 no N 17 bmse001199 BMET001199 18 covalent SING C2 H29 no N 18 bmse001199 BMET001199 19 covalent SING C2 H30 no N 19 bmse001199 BMET001199 20 covalent SING C3 H31 no N 20 bmse001199 BMET001199 21 covalent SING C3 H32 no N 21 bmse001199 BMET001199 22 covalent SING C3 H33 no N 22 bmse001199 BMET001199 23 covalent SING C13 C12 no N 23 bmse001199 BMET001199 24 covalent SING C13 H52 no N 24 bmse001199 BMET001199 25 covalent SING C13 H53 no N 25 bmse001199 BMET001199 26 covalent SING C12 C11 no N 26 bmse001199 BMET001199 27 covalent SING C12 H50 no N 27 bmse001199 BMET001199 28 covalent SING C12 H51 no N 28 bmse001199 BMET001199 29 covalent SING C11 C10 no N 29 bmse001199 BMET001199 30 covalent SING C11 H48 no N 30 bmse001199 BMET001199 31 covalent SING C11 H49 no N 31 bmse001199 BMET001199 32 covalent AROM C23 C19 yes N 32 bmse001199 BMET001199 33 covalent AROM C23 C20 yes N 33 bmse001199 BMET001199 34 covalent SING C10 C9 no N 34 bmse001199 BMET001199 35 covalent SING C10 H46 no N 35 bmse001199 BMET001199 36 covalent SING C10 H47 no N 36 bmse001199 BMET001199 37 covalent SING C9 C8 no N 37 bmse001199 BMET001199 38 covalent SING C9 H44 no N 38 bmse001199 BMET001199 39 covalent SING C9 H45 no N 39 bmse001199 BMET001199 40 covalent SING C8 C7 no N 40 bmse001199 BMET001199 41 covalent SING C8 H42 no N 41 bmse001199 BMET001199 42 covalent SING C8 H43 no N 42 bmse001199 BMET001199 43 covalent SING C7 C6 no N 43 bmse001199 BMET001199 44 covalent SING C7 H40 no N 44 bmse001199 BMET001199 45 covalent SING C7 H41 no N 45 bmse001199 BMET001199 46 covalent SING C6 C5 no N 46 bmse001199 BMET001199 47 covalent SING C6 H38 no N 47 bmse001199 BMET001199 48 covalent SING C6 H39 no N 48 bmse001199 BMET001199 49 covalent AROM C19 C16 yes N 49 bmse001199 BMET001199 50 covalent SING C19 H61 no N 50 bmse001199 BMET001199 51 covalent AROM C20 C17 yes N 51 bmse001199 BMET001199 52 covalent SING C20 H62 no N 52 bmse001199 BMET001199 53 covalent SING C5 C4 no N 53 bmse001199 BMET001199 54 covalent SING C5 H36 no N 54 bmse001199 BMET001199 55 covalent SING C5 H37 no N 55 bmse001199 BMET001199 56 covalent AROM C16 C15 yes N 56 bmse001199 BMET001199 57 covalent SING C16 H34 no N 57 bmse001199 BMET001199 58 covalent AROM C17 C15 yes N 58 bmse001199 BMET001199 59 covalent SING C17 H35 no N 59 bmse001199 BMET001199 60 covalent SING C4 C1 no N 60 bmse001199 BMET001199 61 covalent SING C4 H57 no N 61 bmse001199 BMET001199 62 covalent SING C4 H58 no N 62 bmse001199 BMET001199 63 covalent SING C15 H56 no N 63 bmse001199 BMET001199 64 covalent SING C1 H26 no N 64 bmse001199 BMET001199 65 covalent SING C1 H27 no N 65 bmse001199 BMET001199 66 covalent SING C1 H25 no N 66 bmse001199 BMET001199 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 8755 cid bmse001199 BMET001199 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 bmse001199 BMET001199 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001199 _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 'benzyl-dimethyl-tetradecylazanium chloride' 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 'Benzalkonium chloride' '12060 Sigma-Aldrich' bmse001199 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001199 1 3 TMS . . . . . reference 0.05 % . . . bmse001199 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 bmse001199 _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 bmse001199 1 temperature 298 0.1 K bmse001199 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001199 _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 bmse001199 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001199 1 'data analysis' bmse001199 1 'peak picking' bmse001199 1 processing bmse001199 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001199 _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/ bmse001199 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001199 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001199 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 bmse001199 _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 bmse001199 _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 bmse001199 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001199 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001199 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001199 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001199 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001199 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001199 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001199 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001199 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001199 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' bmse001199 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001199 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001199 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001199 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001199 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001199 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001199 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001199 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001199 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001199 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001199 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001199 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001199 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001199 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001199 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001199 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001199 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001199 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001199 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001199 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001199 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001199 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001199 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001199 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 bmse001199 _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 bmse001199 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001199 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 bmse001199 _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 bmse001199 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001199 1 3 '1D 13C' 1 $sample_1 bmse001199 1 4 '1D DEPT90' 1 $sample_1 bmse001199 1 5 '1D DEPT135' 1 $sample_1 bmse001199 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001199 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001199 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001199 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001199 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 bmse001199 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 3 1 1 1 BMET001199 C21 C 13 63.4997 1 bmse001199 1 2 4 1 1 1 BMET001199 C18 C 13 22.6695 4 bmse001199 1 3 5 1 1 1 BMET001199 C22 C 13 67.2114 1 bmse001199 1 4 6 1 1 1 BMET001199 C14 C 13 22.6695 4 bmse001199 1 5 7 1 1 1 BMET001199 C2 C 13 49.5663 1 bmse001199 1 6 8 1 1 1 BMET001199 C3 C 13 49.5663 1 bmse001199 1 7 9 1 1 1 BMET001199 C13 C 13 22.6695 4 bmse001199 1 8 10 1 1 1 BMET001199 C12 C 13 22.6695 4 bmse001199 1 9 11 1 1 1 BMET001199 C11 C 13 26.2178 4 bmse001199 1 10 12 1 1 1 BMET001199 C23 C 13 127.427 1 bmse001199 1 11 13 1 1 1 BMET001199 C10 C 13 29.0761 4 bmse001199 1 12 14 1 1 1 BMET001199 C9 C 13 29.224 4 bmse001199 1 13 15 1 1 1 BMET001199 C8 C 13 22.6695 4 bmse001199 1 14 16 1 1 1 BMET001199 C7 C 13 22.6695 4 bmse001199 1 15 17 1 1 1 BMET001199 C6 C 13 22.6695 4 bmse001199 1 16 18 1 1 1 BMET001199 C19 C 13 129.2009 1 bmse001199 1 17 19 1 1 1 BMET001199 C20 C 13 129.2009 1 bmse001199 1 18 20 1 1 1 BMET001199 C5 C 13 31.7373 1 bmse001199 1 19 21 1 1 1 BMET001199 C16 C 13 133.2461 1 bmse001199 1 20 22 1 1 1 BMET001199 C17 C 13 133.2461 1 bmse001199 1 21 23 1 1 1 BMET001199 C4 C 13 22.9159 1 bmse001199 1 22 24 1 1 1 BMET001199 C15 C 13 130.6893 1 bmse001199 1 23 25 1 1 1 BMET001199 C1 C 13 14.1438 1 bmse001199 1 24 26 1 1 1 BMET001199 H63 H 1 3.514 1 bmse001199 1 25 27 1 1 1 BMET001199 H64 H 1 3.514 1 bmse001199 1 26 28 1 1 1 BMET001199 H59 H 1 1.2522 4 bmse001199 1 27 29 1 1 1 BMET001199 H60 H 1 1.2832 4 bmse001199 1 28 30 1 1 1 BMET001199 H65 H 1 5.0825 1 bmse001199 1 29 31 1 1 1 BMET001199 H66 H 1 5.0825 1 bmse001199 1 30 32 1 1 1 BMET001199 H54 H 1 1.3339 4 bmse001199 1 31 33 1 1 1 BMET001199 H55 H 1 1.3396 4 bmse001199 1 32 34 1 1 1 BMET001199 H28 H 1 3.328 1 bmse001199 1 33 35 1 1 1 BMET001199 H29 H 1 3.328 1 bmse001199 1 34 36 1 1 1 BMET001199 H30 H 1 3.328 1 bmse001199 1 35 37 1 1 1 BMET001199 H31 H 1 3.328 1 bmse001199 1 36 38 1 1 1 BMET001199 H32 H 1 3.328 1 bmse001199 1 37 39 1 1 1 BMET001199 H33 H 1 3.328 1 bmse001199 1 38 40 1 1 1 BMET001199 H52 H 1 1.2522 4 bmse001199 1 39 41 1 1 1 BMET001199 H53 H 1 1.2522 4 bmse001199 1 40 42 1 1 1 BMET001199 H50 H 1 1.2522 4 bmse001199 1 41 43 1 1 1 BMET001199 H51 H 1 1.2522 4 bmse001199 1 42 44 1 1 1 BMET001199 H48 H 1 1.2522 4 bmse001199 1 43 45 1 1 1 BMET001199 H49 H 1 1.2522 4 bmse001199 1 44 46 1 1 1 BMET001199 H46 H 1 1.2522 4 bmse001199 1 45 47 1 1 1 BMET001199 H47 H 1 1.2522 4 bmse001199 1 46 48 1 1 1 BMET001199 H44 H 1 1.2522 4 bmse001199 1 47 49 1 1 1 BMET001199 H45 H 1 1.2522 4 bmse001199 1 48 50 1 1 1 BMET001199 H42 H 1 1.2522 4 bmse001199 1 49 51 1 1 1 BMET001199 H43 H 1 1.2522 4 bmse001199 1 50 52 1 1 1 BMET001199 H40 H 1 1.2522 4 bmse001199 1 51 53 1 1 1 BMET001199 H41 H 1 1.2522 4 bmse001199 1 52 54 1 1 1 BMET001199 H38 H 1 1.2522 4 bmse001199 1 53 55 1 1 1 BMET001199 H39 H 1 1.2522 4 bmse001199 1 54 56 1 1 1 BMET001199 H61 H 1 7.4719 1 bmse001199 1 55 57 1 1 1 BMET001199 H62 H 1 7.4719 1 bmse001199 1 56 58 1 1 1 BMET001199 H36 H 1 1.2719 1 bmse001199 1 57 59 1 1 1 BMET001199 H37 H 1 1.2719 1 bmse001199 1 58 60 1 1 1 BMET001199 H57 H 1 1.8021 1 bmse001199 1 59 61 1 1 1 BMET001199 H58 H 1 1.8021 1 bmse001199 1 60 62 1 1 1 BMET001199 H34 H 1 7.6673 1 bmse001199 1 61 63 1 1 1 BMET001199 H35 H 1 7.6673 1 bmse001199 1 62 64 1 1 1 BMET001199 H56 H 1 7.4489 1 bmse001199 1 63 65 1 1 1 BMET001199 H26 H 1 0.894 1 bmse001199 1 64 66 1 1 1 BMET001199 H27 H 1 0.894 1 bmse001199 1 65 67 1 1 1 BMET001199 H25 H 1 0.894 1 bmse001199 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 2 bmse001199 1 1 4 bmse001199 1 1 7 bmse001199 1 1 8 bmse001199 1 1 9 bmse001199 1 1 11 bmse001199 1 1 12 bmse001199 1 1 13 bmse001199 1 1 14 bmse001199 1 1 15 bmse001199 1 2 26 bmse001199 1 2 27 bmse001199 1 2 30 bmse001199 1 2 31 bmse001199 1 2 38 bmse001199 1 2 39 bmse001199 1 2 40 bmse001199 1 2 41 bmse001199 1 2 42 bmse001199 1 2 43 bmse001199 1 2 44 bmse001199 1 2 45 bmse001199 1 2 46 bmse001199 1 2 47 bmse001199 1 2 48 bmse001199 1 2 49 bmse001199 1 2 50 bmse001199 1 2 51 bmse001199 1 2 52 bmse001199 1 2 53 bmse001199 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 bmse001199 _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 bmse001199 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 bmse001199 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001199 1 2 bmse001199 1 3 bmse001199 1 4 bmse001199 1 5 bmse001199 1 6 bmse001199 1 7 bmse001199 1 8 bmse001199 1 9 bmse001199 1 10 bmse001199 1 11 bmse001199 1 12 bmse001199 1 13 bmse001199 1 14 bmse001199 1 15 bmse001199 1 16 bmse001199 1 17 bmse001199 1 18 bmse001199 1 19 bmse001199 1 20 bmse001199 1 21 bmse001199 1 22 bmse001199 1 23 bmse001199 1 24 bmse001199 1 25 bmse001199 1 26 bmse001199 1 27 bmse001199 1 28 bmse001199 1 29 bmse001199 1 30 bmse001199 1 31 bmse001199 1 32 bmse001199 1 33 bmse001199 1 34 bmse001199 1 35 bmse001199 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 2.20 'relative height' bmse001199 1 2 2.52 'relative height' bmse001199 1 3 1.91 'relative height' bmse001199 1 4 1.25 'relative height' bmse001199 1 5 1.09 'relative height' bmse001199 1 6 1.50 'relative height' bmse001199 1 7 0.94 'relative height' bmse001199 1 8 2.25 'relative height' bmse001199 1 9 2.41 'relative height' bmse001199 1 10 0.57 'relative height' bmse001199 1 11 0.88 'relative height' bmse001199 1 12 0.61 'relative height' bmse001199 1 13 4.58 'relative height' bmse001199 1 14 1.23 'relative height' bmse001199 1 15 0.91 'relative height' bmse001199 1 16 1.11 'relative height' bmse001199 1 17 0.97 'relative height' bmse001199 1 18 1.42 'relative height' bmse001199 1 19 0.60 'relative height' bmse001199 1 20 15.00 'relative height' bmse001199 1 21 1.72 'relative height' bmse001199 1 22 1.00 'relative height' bmse001199 1 23 0.95 'relative height' bmse001199 1 24 2.87 'relative height' bmse001199 1 25 2.71 'relative height' bmse001199 1 26 1.67 'relative height' bmse001199 1 27 1.74 'relative height' bmse001199 1 28 1.78 'relative height' bmse001199 1 29 8.81 'relative height' bmse001199 1 30 12.54 'relative height' bmse001199 1 31 10.38 'relative height' bmse001199 1 32 3.42 'relative height' bmse001199 1 33 1.85 'relative height' bmse001199 1 34 4.93 'relative height' bmse001199 1 35 2.52 'relative height' bmse001199 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 7.6724 bmse001199 1 2 1 7.6591 bmse001199 1 3 1 7.6560 bmse001199 1 4 1 7.4762 bmse001199 1 5 1 7.4649 bmse001199 1 6 1 7.4621 bmse001199 1 7 1 7.4590 bmse001199 1 8 1 7.4515 bmse001199 1 9 1 7.4370 bmse001199 1 10 1 7.4265 bmse001199 1 11 1 7.4234 bmse001199 1 12 1 7.4196 bmse001199 1 13 1 5.0786 bmse001199 1 14 1 3.5232 bmse001199 1 15 1 3.5130 bmse001199 1 16 1 3.5061 bmse001199 1 17 1 3.4987 bmse001199 1 18 1 3.4889 bmse001199 1 19 1 3.4581 bmse001199 1 20 1 3.3193 bmse001199 1 21 1 2.1758 bmse001199 1 22 1 1.7935 bmse001199 1 23 1 1.7868 bmse001199 1 24 1 1.3262 bmse001199 1 25 1 1.3185 bmse001199 1 26 1 1.2997 bmse001199 1 27 1 1.2853 bmse001199 1 28 1 1.2725 bmse001199 1 29 1 1.2523 bmse001199 1 30 1 1.2426 bmse001199 1 31 1 1.2388 bmse001199 1 32 1 1.2245 bmse001199 1 33 1 0.8959 bmse001199 1 34 1 0.8823 bmse001199 1 35 1 0.8681 bmse001199 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 bmse001199 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 248.61 ppm bmse001199 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 bmse001199 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001199 3 2 bmse001199 3 3 bmse001199 3 4 bmse001199 3 5 bmse001199 3 6 bmse001199 3 7 bmse001199 3 8 bmse001199 3 9 bmse001199 3 10 bmse001199 3 11 bmse001199 3 12 bmse001199 3 13 bmse001199 3 14 bmse001199 3 15 bmse001199 3 16 bmse001199 3 17 bmse001199 3 18 bmse001199 3 19 bmse001199 3 20 bmse001199 3 21 bmse001199 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 2.88 'relative height' bmse001199 3 2 1.57 'relative height' bmse001199 3 3 2.24 'relative height' bmse001199 3 4 1.05 'relative height' bmse001199 3 5 0.76 'relative height' bmse001199 3 6 0.75 'relative height' bmse001199 3 7 1.06 'relative height' bmse001199 3 8 0.48 'relative height' bmse001199 3 9 1.69 'relative height' bmse001199 3 10 0.40 'relative height' bmse001199 3 11 0.80 'relative height' bmse001199 3 12 0.82 'relative height' bmse001199 3 13 2.50 'relative height' bmse001199 3 14 2.20 'relative height' bmse001199 3 15 2.19 'relative height' bmse001199 3 16 2.34 'relative height' bmse001199 3 17 1.52 'relative height' bmse001199 3 18 1.26 'relative height' bmse001199 3 19 1.49 'relative height' bmse001199 3 20 2.98 'relative height' bmse001199 3 21 2.26 'relative height' bmse001199 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 1 133.2459 bmse001199 3 2 1 130.6893 bmse001199 3 3 1 129.1983 bmse001199 3 4 1 127.4270 bmse001199 3 5 1 67.3812 bmse001199 3 6 1 63.5908 bmse001199 3 7 1 49.6376 bmse001199 3 8 1 31.9170 bmse001199 3 9 1 31.8956 bmse001199 3 10 1 29.6663 bmse001199 3 11 1 29.6421 bmse001199 3 12 1 29.6276 bmse001199 3 13 1 29.5703 bmse001199 3 14 1 29.4303 bmse001199 3 15 1 29.3612 bmse001199 3 16 1 29.3236 bmse001199 3 17 1 29.2582 bmse001199 3 18 1 26.2977 bmse001199 3 19 1 22.9262 bmse001199 3 20 1 22.6849 bmse001199 3 21 1 14.1398 bmse001199 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 21 133.2459 1 19 1 1 1 BMET001199 C16 bmse001199 3 2 1 24 130.6893 1 22 1 1 1 BMET001199 C15 bmse001199 3 20 1 23 22.6849 1 21 1 1 1 BMET001199 C4 bmse001199 3 21 1 25 14.1398 1 23 1 1 1 BMET001199 C1 bmse001199 3 3 1 18 129.1983 1 16 1 1 1 BMET001199 C19 bmse001199 3 4 1 12 127.4270 1 10 1 1 1 BMET001199 C23 bmse001199 3 5 1 5 67.3812 1 3 1 1 1 BMET001199 C22 bmse001199 3 6 1 3 63.5908 1 1 1 1 1 BMET001199 C21 bmse001199 3 7 1 7 49.6376 1 5 1 1 1 BMET001199 C2 bmse001199 3 9 1 20 31.8956 1 18 1 1 1 BMET001199 C5 bmse001199 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 bmse001199 _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 bmse001199 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 bmse001199 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001199 4 2 bmse001199 4 3 bmse001199 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 14.67 'relative height' bmse001199 4 2 9.32 'relative height' bmse001199 4 3 15.00 'relative height' bmse001199 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 1 133.2487 bmse001199 4 2 1 130.6943 bmse001199 4 3 1 129.2039 bmse001199 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 bmse001199 _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 bmse001199 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 bmse001199 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001199 5 2 bmse001199 5 3 bmse001199 5 4 bmse001199 5 5 bmse001199 5 6 bmse001199 5 7 bmse001199 5 8 bmse001199 5 9 bmse001199 5 10 bmse001199 5 11 bmse001199 5 12 bmse001199 5 13 bmse001199 5 14 bmse001199 5 15 bmse001199 5 16 bmse001199 5 17 bmse001199 5 18 bmse001199 5 19 bmse001199 5 20 bmse001199 5 21 bmse001199 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 15.00 'relative height' bmse001199 5 2 8.42 'relative height' bmse001199 5 3 13.34 'relative height' bmse001199 5 4 -6.82 'relative height' bmse001199 5 5 -5.88 'relative height' bmse001199 5 6 8.98 'relative height' bmse001199 5 7 -2.10 'relative height' bmse001199 5 8 -4.63 'relative height' bmse001199 5 9 -2.52 'relative height' bmse001199 5 10 -3.49 'relative height' bmse001199 5 11 -3.68 'relative height' bmse001199 5 12 -11.37 'relative height' bmse001199 5 13 -10.63 'relative height' bmse001199 5 14 -5.72 'relative height' bmse001199 5 15 -7.95 'relative height' bmse001199 5 16 -9.52 'relative height' bmse001199 5 17 -10.73 'relative height' bmse001199 5 18 -7.15 'relative height' bmse001199 5 19 -9.39 'relative height' bmse001199 5 20 -11.16 'relative height' bmse001199 5 21 9.49 'relative height' bmse001199 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 1 133.2423 bmse001199 5 2 1 130.6893 bmse001199 5 3 1 129.1978 bmse001199 5 4 1 67.3796 bmse001199 5 5 1 63.5903 bmse001199 5 6 1 49.6367 bmse001199 5 7 1 31.9181 bmse001199 5 8 1 31.8955 bmse001199 5 9 1 29.6709 bmse001199 5 10 1 29.6420 bmse001199 5 11 1 29.6280 bmse001199 5 12 1 29.5764 bmse001199 5 13 1 29.5635 bmse001199 5 14 1 29.4296 bmse001199 5 15 1 29.3623 bmse001199 5 16 1 29.3242 bmse001199 5 17 1 29.2592 bmse001199 5 18 1 26.2982 bmse001199 5 19 1 22.9265 bmse001199 5 20 1 22.6831 bmse001199 5 21 1 14.1405 bmse001199 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 bmse001199 _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 bmse001199 6 2 H 1 'Full H' 12.99 ppm bmse001199 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 bmse001199 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001199 6 2 bmse001199 6 3 bmse001199 6 4 bmse001199 6 5 bmse001199 6 6 bmse001199 6 7 bmse001199 6 8 bmse001199 6 9 bmse001199 6 10 bmse001199 6 11 bmse001199 6 12 bmse001199 6 13 bmse001199 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 129580.17 'absolute height' bmse001199 6 2 57541.32 'absolute height' bmse001199 6 3 133353.20 'absolute height' bmse001199 6 4 167442.21 'absolute height' bmse001199 6 5 115453.35 'absolute height' bmse001199 6 6 519459.35 'absolute height' bmse001199 6 7 59431.51 'absolute height' bmse001199 6 8 506502.05 'absolute height' bmse001199 6 9 85444.82 'absolute height' bmse001199 6 10 94738.48 'absolute height' bmse001199 6 11 47209.94 'absolute height' bmse001199 6 12 60959.60 'absolute height' bmse001199 6 13 85981.04 'absolute height' bmse001199 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 1 133.2268 bmse001199 6 1 2 7.6673 bmse001199 6 2 1 130.5726 bmse001199 6 2 2 7.4719 bmse001199 6 3 1 129.1998 bmse001199 6 3 2 7.4489 bmse001199 6 4 1 67.2114 bmse001199 6 4 2 5.0825 bmse001199 6 5 1 63.4997 bmse001199 6 5 2 3.5140 bmse001199 6 6 1 49.5663 bmse001199 6 6 2 3.3280 bmse001199 6 7 1 31.7373 bmse001199 6 7 2 1.2719 bmse001199 6 8 1 29.2240 bmse001199 6 8 2 1.2522 bmse001199 6 9 1 29.0761 bmse001199 6 9 2 1.3339 bmse001199 6 10 1 26.2178 bmse001199 6 10 2 1.3396 bmse001199 6 11 1 22.6695 bmse001199 6 11 2 1.2832 bmse001199 6 12 1 22.9159 bmse001199 6 12 2 1.8021 bmse001199 6 13 1 14.1438 bmse001199 6 13 2 0.8940 bmse001199 6 stop_ save_