data_bmse001175 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001175 _Entry.Title ; Tuftsin acetate salt hydrate ; _Entry.Type 'metabolite/natural product' _Entry.Version_type original _Entry.Submission_date 2016-02-16 _Entry.Accession_date 2016-02-17 _Entry.Last_release_date 2016-02-17 _Entry.Original_release_date 2016-02-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.92 _Entry.Original_NMR_STAR_version 3.1.1.92 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE001175 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. . . bmse001175 2 Lawrence Clos L. J. II bmse001175 3 Christopher Stancic C. . . bmse001175 4 Mark Anderson M. E. . bmse001175 5 John Markley J. L. . bmse001175 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 bmse001175 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001175 spectral_peak_list 5 bmse001175 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 21 bmse001175 '1H chemical shifts' 28 bmse001175 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 . bmse001175 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001175 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001175 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001175 _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. bmse001175 1 2 Tanya Barrett T. . bmse001175 1 3 Dennis Benson D. A. bmse001175 1 4 Stephen Bryant S. H. bmse001175 1 5 Kathi Canese K. . bmse001175 1 6 Vyacheslav Chetvenin V. . bmse001175 1 7 Deanna Church D. M. bmse001175 1 8 Michael DiCuccio M. . bmse001175 1 9 Ron Edgar R. . bmse001175 1 10 Scott Federhen S. . bmse001175 1 11 Lewis Geer L. Y. bmse001175 1 13 Yuri Kapustin Y. . bmse001175 1 14 Oleg Khovayko O. . bmse001175 1 15 David Landsman D. . bmse001175 1 16 David Lipman D. J. bmse001175 1 17 Thomas Madden T. L. bmse001175 1 18 Donna Maglott D. R. bmse001175 1 19 James Ostell J. . bmse001175 1 20 Vadim Miller V. . bmse001175 1 21 Kim Pruitt K. D. bmse001175 1 22 Gregory Schuler G. D. bmse001175 1 23 Edwin Sequeira E. . bmse001175 1 24 Steven Sherry S. T. bmse001175 1 25 Karl Sirotkin K. . bmse001175 1 26 Alexandre Souvorov A. . bmse001175 1 27 Grigory Starchenko G. . bmse001175 1 28 Roman Tatusov R. L. bmse001175 1 29 Tatiana Tatusova T. A. bmse001175 1 30 Lukas Wagner L. . bmse001175 1 31 Eugene Yaschenko E. . bmse001175 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001175 _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 bmse001175 2 2 M Jofre M. F. . bmse001175 2 3 James Ellinger J. J. . bmse001175 2 4 William Westler W. M. . bmse001175 2 5 John Markley J. L. . bmse001175 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001175 _Assembly.ID 1 _Assembly.Name 'Tuftsin acetate salt hydrate' _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 'Tuftsin acetate salt hydrate' 1 $entity_1 yes native no no bmse001175 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 BMET001175 O33 O bmse001175 1 2 1 1 1 1 BMET001175 O31 O bmse001175 1 3 1 1 1 1 BMET001175 O32 O bmse001175 1 4 1 1 1 1 BMET001175 O34 O bmse001175 1 5 1 1 1 1 BMET001175 O30 O bmse001175 1 6 1 1 1 1 BMET001175 O35 O bmse001175 1 7 1 1 1 1 BMET001175 N29 N bmse001175 1 8 1 1 1 1 BMET001175 N28 N bmse001175 1 9 1 1 1 1 BMET001175 N27 N bmse001175 1 10 1 1 1 1 BMET001175 N23 N bmse001175 1 11 1 1 1 1 BMET001175 N22 N bmse001175 1 12 1 1 1 1 BMET001175 N26 N bmse001175 1 13 1 1 1 1 BMET001175 N24 N bmse001175 1 14 1 1 1 1 BMET001175 N25 N bmse001175 1 15 1 1 1 1 BMET001175 C15 C bmse001175 1 16 1 1 1 1 BMET001175 C8 C bmse001175 1 17 1 1 1 1 BMET001175 C5 C bmse001175 1 18 1 1 1 1 BMET001175 C11 C bmse001175 1 19 1 1 1 1 BMET001175 C19 C bmse001175 1 20 1 1 1 1 BMET001175 C13 C bmse001175 1 21 1 1 1 1 BMET001175 C17 C bmse001175 1 22 1 1 1 1 BMET001175 C6 C bmse001175 1 23 1 1 1 1 BMET001175 C2 C bmse001175 1 24 1 1 1 1 BMET001175 C14 C bmse001175 1 25 1 1 1 1 BMET001175 C3 C bmse001175 1 26 1 1 1 1 BMET001175 C7 C bmse001175 1 27 1 1 1 1 BMET001175 C18 C bmse001175 1 28 1 1 1 1 BMET001175 C16 C bmse001175 1 29 1 1 1 1 BMET001175 C4 C bmse001175 1 30 1 1 1 1 BMET001175 C9 C bmse001175 1 31 1 1 1 1 BMET001175 C20 C bmse001175 1 32 1 1 1 1 BMET001175 C12 C bmse001175 1 33 1 1 1 1 BMET001175 C10 C bmse001175 1 34 1 1 1 1 BMET001175 C1 C bmse001175 1 35 1 1 1 1 BMET001175 C21 C bmse001175 1 36 1 1 1 1 BMET001175 H75 H bmse001175 1 37 1 1 1 1 BMET001175 H74 H bmse001175 1 38 1 1 1 1 BMET001175 H73 H bmse001175 1 39 1 1 1 1 BMET001175 H72 H bmse001175 1 40 1 1 1 1 BMET001175 H66 H bmse001175 1 41 1 1 1 1 BMET001175 H67 H bmse001175 1 42 1 1 1 1 BMET001175 H64 H bmse001175 1 43 1 1 1 1 BMET001175 H65 H bmse001175 1 44 1 1 1 1 BMET001175 H68 H bmse001175 1 45 1 1 1 1 BMET001175 H69 H bmse001175 1 46 1 1 1 1 BMET001175 H70 H bmse001175 1 47 1 1 1 1 BMET001175 H71 H bmse001175 1 48 1 1 1 1 BMET001175 H62 H bmse001175 1 49 1 1 1 1 BMET001175 H51 H bmse001175 1 50 1 1 1 1 BMET001175 H52 H bmse001175 1 51 1 1 1 1 BMET001175 H45 H bmse001175 1 52 1 1 1 1 BMET001175 H46 H bmse001175 1 53 1 1 1 1 BMET001175 H57 H bmse001175 1 54 1 1 1 1 BMET001175 H58 H bmse001175 1 55 1 1 1 1 BMET001175 H60 H bmse001175 1 56 1 1 1 1 BMET001175 H47 H bmse001175 1 57 1 1 1 1 BMET001175 H48 H bmse001175 1 58 1 1 1 1 BMET001175 H39 H bmse001175 1 59 1 1 1 1 BMET001175 H40 H bmse001175 1 60 1 1 1 1 BMET001175 H61 H bmse001175 1 61 1 1 1 1 BMET001175 H41 H bmse001175 1 62 1 1 1 1 BMET001175 H42 H bmse001175 1 63 1 1 1 1 BMET001175 H49 H bmse001175 1 64 1 1 1 1 BMET001175 H50 H bmse001175 1 65 1 1 1 1 BMET001175 H63 H bmse001175 1 66 1 1 1 1 BMET001175 H43 H bmse001175 1 67 1 1 1 1 BMET001175 H44 H bmse001175 1 68 1 1 1 1 BMET001175 H53 H bmse001175 1 69 1 1 1 1 BMET001175 H54 H bmse001175 1 70 1 1 1 1 BMET001175 H59 H bmse001175 1 71 1 1 1 1 BMET001175 H55 H bmse001175 1 72 1 1 1 1 BMET001175 H56 H bmse001175 1 73 1 1 1 1 BMET001175 H37 H bmse001175 1 74 1 1 1 1 BMET001175 H38 H bmse001175 1 75 1 1 1 1 BMET001175 H36 H bmse001175 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001175 _Entity.ID 1 _Entity.Name 'Tuftsin acetate salt hydrate' _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 BMET001175 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 500.5923 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 BMET001175 $chem_comp_1 bmse001175 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 bmse001175 _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 bmse001175 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 bmse001175 _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' bmse001175 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 bmse001175 _Chem_comp.ID BMET001175 _Chem_comp.Provenance BMRB _Chem_comp.Name 'Tuftsin acetate salt hydrate' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001175 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 75 _Chem_comp.Number_atoms_nh 35 _Chem_comp.InChI_code InChI=1S/C21H40N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13+,14+,15+,16+/m1/s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C21H40N8O6 _Chem_comp.Formula_weight 500.5923 _Chem_comp.Formula_mono_iso_wt_nat 500.307081040001 _Chem_comp.Formula_mono_iso_wt_13C 521.377532638001 _Chem_comp.Formula_mono_iso_wt_15N 508.283360184001 _Chem_comp.Formula_mono_iso_wt_13C_15N 529.353811782001 _Chem_comp.Image_file_name bmse001175.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001175.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 'Tuftsin acetate salt hydrate' name bmse001175 BMET001175 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 CC(C(C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O)N)O SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001175 BMET001175 CC(O)C(N)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O SMILES_CANONICAL RDKit 2015.09.2 bmse001175 BMET001175 C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O SMILES_ISOMERIC RDKit 2015.09.2 bmse001175 BMET001175 C[C@H]([C@@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)O SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001175 BMET001175 IESDGNYHXIOKRW-YXMSTPNBSA-N INCHI_KEY OpenBabel 2.3.2 bmse001175 BMET001175 IESDGNYHXIOKRW-YXMSTPNBSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001175 BMET001175 IESDGNYHXIOKRW-YXMSTPNBSA-N INCHI_KEY RDKit 2015.09.2 bmse001175 BMET001175 ; InChI=1S/C21H40N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13+,14+,15+,16+/m1/s1 ; INCHI OpenBabel 2.3.2 bmse001175 BMET001175 ; InChI=1S/C21H40N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13+,14+,15+,16+/m1/s1 ; INCHI PUBCHEM_IUPAC na bmse001175 BMET001175 ; InChI=1S/C21H40N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13+,14+,15+,16+/m1/s1 ; INCHI RDKit 2015.09.2 bmse001175 BMET001175 NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCCN=C(N)N)NC(=O)[C@H]([C@H](O)C)N SMILES OpenBabel 2.3.2 bmse001175 BMET001175 NCCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CCCN=C(N)N)NC(=O)[C@H]([C@H](O)C)N SMILES_CANONICAL OpenBabel 2.3.2 bmse001175 BMET001175 O=C(N1C(C(=O)NC(CCCN=C(N)N)C(O)=O)CCC1)C(NC(=O)C(N)C(O)C)CCCCN SMILES RDKit 2015.09.2 bmse001175 BMET001175 InChI=1S/C21H40N8O6/c1-12(30)16(23)18(32)27-13(6-2-3-9-22)19(33)29-11-5-8-15(29)17(31)28-14(20(34)35)7-4-10-26-21(24)25/h12-16,30H,2-11,22-23H2,1H3,(H,27,32)(H,28,31)(H,34,35)(H4,24,25,26)/t12-,13+,14+,15+,16+/m1/s1 INCHI ALATIS 1.0 bmse001175 BMET001175 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 '(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]hexanoyl]prolyl]amino]-5-guanidino-valeric acid' PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001175 BMET001175 ; (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxy-butanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-guanidino-pentanoic acid ; PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001175 BMET001175 ; (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid ; PUBCHEM_IUPAC_NAME na na bmse001175 BMET001175 ; (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid ; 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001175 BMET001175 ; (2S)-2-[[(2S)-1-[(2S)-6-azanyl-2-[[(2S,3R)-2-azanyl-3-oxidanyl-butanoyl]amino]hexanoyl]pyrrolidin-2-yl]carbonylamino]-5-[bis(azanyl)methylideneamino]pentanoic acid ; PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001175 BMET001175 ; (2S)-2-[[[(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxy-1-oxobutyl]amino]-1-oxohexyl]-2-pyrrolidinyl]-oxomethyl]amino]-5-(diaminomethylideneamino)pentanoic acid ; PUBCHEM_IUPAC_CAS_NAME na na bmse001175 BMET001175 ; 2-[[1-[6-amino-2-[(2-amino-3-hydroxybutanoyl)amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid ; 'SYSTEMATIC NAME' cactus.nci.nih.gov na bmse001175 BMET001175 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 O33 O N 0 no 8.5991 0.2619 1 bmse001175 BMET001175 O31 O N 0 no 9.7011 1.0625 2 bmse001175 BMET001175 O32 O N 0 no 5.135 -0.7381 3 bmse001175 BMET001175 O34 O N 0 no 12.8816 2.7609 4 bmse001175 BMET001175 O30 O N 0 no 5.135 -3.7381 5 bmse001175 BMET001175 O35 O N 0 no 11.7226 4.0481 6 bmse001175 BMET001175 N29 N N 0 no 7.7331 1.7619 7 bmse001175 BMET001175 N28 N N 0 no 10.2363 2.7098 8 bmse001175 BMET001175 N27 N N 0 no 6.8671 -0.7381 9 bmse001175 BMET001175 N23 N N 0 no 6.8671 -2.7381 10 bmse001175 BMET001175 N22 N N 0 no 2.5369 0.7619 11 bmse001175 BMET001175 N26 N N 0 no 13.5053 -0.1735 12 bmse001175 BMET001175 N24 N N 0 no 14.6643 -1.4607 13 bmse001175 BMET001175 N25 N N 0 no 12.9701 -1.8208 14 bmse001175 BMET001175 C15 C S 0 no 8.5421 2.3497 15 bmse001175 BMET001175 C8 C N 0 no 8.2331 3.3008 16 bmse001175 BMET001175 C5 C N 0 no 7.2331 3.3008 17 bmse001175 BMET001175 C11 C N 0 no 6.9241 2.3497 18 bmse001175 BMET001175 C19 C N 0 no 7.7331 0.7619 19 bmse001175 BMET001175 C13 C S 0 no 6.8671 0.2619 20 bmse001175 BMET001175 C17 C N 0 no 9.4932 2.0407 21 bmse001175 BMET001175 C6 C N 0 no 6.001 0.7619 22 bmse001175 BMET001175 C2 C N 0 no 5.135 0.2619 23 bmse001175 BMET001175 C14 C S 0 no 11.1874 2.4008 24 bmse001175 BMET001175 C3 C N 0 no 4.269 0.7619 25 bmse001175 BMET001175 C7 C N 0 no 11.3953 1.4226 26 bmse001175 BMET001175 C18 C N 0 no 6.001 -1.2381 27 bmse001175 BMET001175 C16 C S 0 no 6.001 -2.2381 28 bmse001175 BMET001175 C4 C N 0 no 12.3463 1.1136 29 bmse001175 BMET001175 C9 C N 0 no 3.403 0.2619 30 bmse001175 BMET001175 C20 C N 0 no 11.9305 3.0699 31 bmse001175 BMET001175 C12 C R 0 no 5.135 -2.7381 32 bmse001175 BMET001175 C10 C N 0 no 12.5542 0.1355 33 bmse001175 BMET001175 C1 C N 0 no 4.269 -2.2381 34 bmse001175 BMET001175 C21 C N 0 no 13.7132 -1.1517 35 bmse001175 BMET001175 H75 H N 0 no 8.6391 1.7373 36 bmse001175 BMET001175 H74 H N 0 no 8.8395 3.4297 37 bmse001175 BMET001175 H73 H N 0 no 8.1683 3.9174 38 bmse001175 BMET001175 H72 H N 0 no 7.2979 3.9174 39 bmse001175 BMET001175 H66 H N 0 no 6.6266 3.4297 40 bmse001175 BMET001175 H67 H N 0 no 6.3577 2.6019 41 bmse001175 BMET001175 H64 H N 0 no 6.6141 1.8128 42 bmse001175 BMET001175 H65 H N 0 no 6.3301 -0.0481 43 bmse001175 BMET001175 H68 H N 0 no 6.3996 1.2369 44 bmse001175 BMET001175 H69 H N 0 no 5.6025 1.2369 45 bmse001175 BMET001175 H70 H N 0 no 10.1074 3.3163 46 bmse001175 BMET001175 H71 H N 0 no 4.7365 -0.213 47 bmse001175 BMET001175 H62 H N 0 no 5.5335 -0.213 48 bmse001175 BMET001175 H51 H N 0 no 7.404 -1.0481 49 bmse001175 BMET001175 H52 H N 0 no 10.7266 1.9859 50 bmse001175 BMET001175 H45 H N 0 no 4.6675 1.2369 51 bmse001175 BMET001175 H46 H N 0 no 3.8705 1.2369 52 bmse001175 BMET001175 H57 H N 0 no 10.7757 1.401 53 bmse001175 BMET001175 H58 H N 0 no 11.309 0.8087 54 bmse001175 BMET001175 H60 H N 0 no 6.538 -1.9281 55 bmse001175 BMET001175 H47 H N 0 no 12.966 1.1353 56 bmse001175 BMET001175 H48 H N 0 no 12.4326 1.7276 57 bmse001175 BMET001175 H39 H N 0 no 3.0044 -0.213 58 bmse001175 BMET001175 H40 H N 0 no 3.8015 -0.213 59 bmse001175 BMET001175 H61 H N 0 no 5.672 -3.0481 60 bmse001175 BMET001175 H41 H N 0 no 11.9346 0.1139 61 bmse001175 BMET001175 H42 H N 0 no 12.468 -0.4785 62 bmse001175 BMET001175 H49 H N 0 no 6.8671 -3.3581 63 bmse001175 BMET001175 H50 H N 0 no 7.404 -2.4281 64 bmse001175 BMET001175 H63 H N 0 no 4.579 -1.7011 65 bmse001175 BMET001175 H43 H N 0 no 3.732 -1.9281 66 bmse001175 BMET001175 H44 H N 0 no 3.959 -2.775 67 bmse001175 BMET001175 H53 H N 0 no 2.0 0.4519 68 bmse001175 BMET001175 H54 H N 0 no 2.5369 1.3819 69 bmse001175 BMET001175 H59 H N 0 no 13.3423 3.1758 70 bmse001175 BMET001175 H55 H N 0 no 4.5981 -4.0481 71 bmse001175 BMET001175 H56 H N 0 no 14.7932 -2.0671 72 bmse001175 BMET001175 H37 H N 0 no 13.099 -2.4273 73 bmse001175 BMET001175 H38 H N 0 no 15.125 -1.0458 74 bmse001175 BMET001175 H36 H N 0 no 12.3804 -1.6292 75 bmse001175 BMET001175 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 carbonyl DOUB O33 C19 no N 1 bmse001175 BMET001175 2 carbonyl DOUB O31 C17 no N 2 bmse001175 BMET001175 3 carbonyl DOUB O32 C18 no N 3 bmse001175 BMET001175 4 ester SING O34 C20 no N 4 bmse001175 BMET001175 5 covalent SING O34 H59 no N 5 bmse001175 BMET001175 6 covalent SING C12 O30 no N 6 bmse001175 BMET001175 7 covalent SING O30 H55 no N 7 bmse001175 BMET001175 8 carbonyl DOUB O35 C20 no N 8 bmse001175 BMET001175 9 covalent SING N29 C15 no N 9 bmse001175 BMET001175 10 covalent SING N29 C11 no N 10 bmse001175 BMET001175 11 amide SING N29 C19 no N 11 bmse001175 BMET001175 12 amide SING N28 C17 no N 12 bmse001175 BMET001175 13 covalent SING C14 N28 no N 13 bmse001175 BMET001175 14 covalent SING N28 H70 no N 14 bmse001175 BMET001175 15 covalent SING C13 N27 no N 15 bmse001175 BMET001175 16 amide SING N27 C18 no N 16 bmse001175 BMET001175 17 covalent SING N27 H51 no N 17 bmse001175 BMET001175 18 covalent SING C16 N23 no N 18 bmse001175 BMET001175 19 covalent SING N23 H49 no N 19 bmse001175 BMET001175 20 covalent SING N23 H50 no N 20 bmse001175 BMET001175 21 covalent SING N22 C9 no N 21 bmse001175 BMET001175 22 covalent SING N22 H53 no N 22 bmse001175 BMET001175 23 covalent SING N22 H54 no N 23 bmse001175 BMET001175 24 covalent SING N26 C10 no N 24 bmse001175 BMET001175 25 covalent DOUB N26 C21 no N 25 bmse001175 BMET001175 26 covalent SING N24 C21 no N 26 bmse001175 BMET001175 27 covalent SING N24 H56 no N 27 bmse001175 BMET001175 28 covalent SING N24 H38 no N 28 bmse001175 BMET001175 29 covalent SING N25 C21 no N 29 bmse001175 BMET001175 30 covalent SING N25 H37 no N 30 bmse001175 BMET001175 31 covalent SING N25 H36 no N 31 bmse001175 BMET001175 32 covalent SING C15 C8 no N 32 bmse001175 BMET001175 33 covalent SING C15 C17 no N 33 bmse001175 BMET001175 34 covalent SING C15 H75 no N 34 bmse001175 BMET001175 35 covalent SING C8 C5 no N 35 bmse001175 BMET001175 36 covalent SING C8 H74 no N 36 bmse001175 BMET001175 37 covalent SING C8 H73 no N 37 bmse001175 BMET001175 38 covalent SING C5 C11 no N 38 bmse001175 BMET001175 39 covalent SING C5 H72 no N 39 bmse001175 BMET001175 40 covalent SING C5 H66 no N 40 bmse001175 BMET001175 41 covalent SING C11 H67 no N 41 bmse001175 BMET001175 42 covalent SING C11 H64 no N 42 bmse001175 BMET001175 43 covalent SING C19 C13 no N 43 bmse001175 BMET001175 44 covalent SING C13 C6 no N 44 bmse001175 BMET001175 45 covalent SING C13 H65 no N 45 bmse001175 BMET001175 46 covalent SING C6 C2 no N 46 bmse001175 BMET001175 47 covalent SING C6 H68 no N 47 bmse001175 BMET001175 48 covalent SING C6 H69 no N 48 bmse001175 BMET001175 49 covalent SING C2 C3 no N 49 bmse001175 BMET001175 50 covalent SING C2 H71 no N 50 bmse001175 BMET001175 51 covalent SING C2 H62 no N 51 bmse001175 BMET001175 52 covalent SING C14 C7 no N 52 bmse001175 BMET001175 53 covalent SING C14 C20 no N 53 bmse001175 BMET001175 54 covalent SING C14 H52 no N 54 bmse001175 BMET001175 55 covalent SING C3 C9 no N 55 bmse001175 BMET001175 56 covalent SING C3 H45 no N 56 bmse001175 BMET001175 57 covalent SING C3 H46 no N 57 bmse001175 BMET001175 58 covalent SING C7 C4 no N 58 bmse001175 BMET001175 59 covalent SING C7 H57 no N 59 bmse001175 BMET001175 60 covalent SING C7 H58 no N 60 bmse001175 BMET001175 61 covalent SING C18 C16 no N 61 bmse001175 BMET001175 62 covalent SING C16 C12 no N 62 bmse001175 BMET001175 63 covalent SING C16 H60 no N 63 bmse001175 BMET001175 64 covalent SING C4 C10 no N 64 bmse001175 BMET001175 65 covalent SING C4 H47 no N 65 bmse001175 BMET001175 66 covalent SING C4 H48 no N 66 bmse001175 BMET001175 67 covalent SING C9 H39 no N 67 bmse001175 BMET001175 68 covalent SING C9 H40 no N 68 bmse001175 BMET001175 69 covalent SING C12 C1 no N 69 bmse001175 BMET001175 70 covalent SING C12 H61 no N 70 bmse001175 BMET001175 71 covalent SING C10 H41 no N 71 bmse001175 BMET001175 72 covalent SING C10 H42 no N 72 bmse001175 BMET001175 73 covalent SING C1 H63 no N 73 bmse001175 BMET001175 74 covalent SING C1 H43 no N 74 bmse001175 BMET001175 75 covalent SING C1 H44 no N 75 bmse001175 BMET001175 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID yes MMCD cq_17682 . bmse001175 BMET001175 yes PubChem 156080 cid bmse001175 BMET001175 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 bmse001175 BMET001175 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001175 _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 'Tuftsin acetate salt hydrate' 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 'Tuftsin acetate salt hydrate' T5897 bmse001175 1 2 D2O . . . . . solvent 100.0 % . . . bmse001175 1 3 DSS . . . . . reference 0.01 mg/mL . . . bmse001175 1 4 'sodium phosphate' . . . . . buffer 50 mM . . . bmse001175 1 5 'sodium azide' . . . . . cytocide 500 uM . . . bmse001175 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 bmse001175 _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 pH 7.4 0.37 pH bmse001175 1 pressure 1 . atm bmse001175 1 temperature 298 0.1 K bmse001175 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001175 _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 bmse001175 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001175 1 'data analysis' bmse001175 1 'peak picking' bmse001175 1 processing bmse001175 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001175 _Software.ID 2 _Software.Name NMRbot loop_ _Vendor.Name _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM http://www.nmrfam.wisc.edu/software/nmrbot/ bmse001175 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001175 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001175 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 bmse001175 _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 bmse001175 _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 bmse001175 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001175 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001175 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001175 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001175 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001175 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001175 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001175 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001175 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001175 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' bmse001175 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001175 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001175 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001175 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001175 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001175 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001175 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001175 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001175 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001175 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001175 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001175 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001175 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001175 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001175 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001175 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001175 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001175 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001175 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001175 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001175 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001175 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001175 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001175 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 bmse001175 _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 DSS 'methyl carbons' ppm 0.0 internal direct 1.0 bmse001175 1 H 1 DSS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001175 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 bmse001175 _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 bmse001175 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001175 1 3 '1D 13C' 1 $sample_1 bmse001175 1 4 '1D DEPT90' 1 $sample_1 bmse001175 1 5 '1D DEPT135' 1 $sample_1 bmse001175 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001175 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001175 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001175 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001175 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 bmse001175 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 15 1 1 1 BMET001175 C15 C 13 63.3755 1 bmse001175 1 2 16 1 1 1 BMET001175 C8 C 13 32.0722 1 bmse001175 1 3 17 1 1 1 BMET001175 C5 C 13 27.3944 1 bmse001175 1 4 18 1 1 1 BMET001175 C11 C 13 50.823 1 bmse001175 1 5 19 1 1 1 BMET001175 C19 C 13 174.5496 1 bmse001175 1 6 20 1 1 1 BMET001175 C13 C 13 54.3337 1 bmse001175 1 7 21 1 1 1 BMET001175 C17 C 13 175.9727 1 bmse001175 1 8 22 1 1 1 BMET001175 C6 C 13 32.6885 1 bmse001175 1 9 23 1 1 1 BMET001175 C2 C 13 24.6767 1 bmse001175 1 10 24 1 1 1 BMET001175 C14 C 13 57.5092 1 bmse001175 1 11 25 1 1 1 BMET001175 C3 C 13 29.2712 1 bmse001175 1 12 26 1 1 1 BMET001175 C7 C 13 31.4286 1 bmse001175 1 13 27 1 1 1 BMET001175 C18 C 13 174.5344 1 bmse001175 1 14 28 1 1 1 BMET001175 C16 C 13 61.9649 1 bmse001175 1 15 29 1 1 1 BMET001175 C4 C 13 27.2264 1 bmse001175 1 16 30 1 1 1 BMET001175 C9 C 13 41.8267 1 bmse001175 1 17 31 1 1 1 BMET001175 C20 C 13 181.1832 1 bmse001175 1 18 32 1 1 1 BMET001175 C12 C 13 70.4424 1 bmse001175 1 19 33 1 1 1 BMET001175 C10 C 13 43.5598 1 bmse001175 1 20 34 1 1 1 BMET001175 C1 C 13 21.4047 1 bmse001175 1 21 35 1 1 1 BMET001175 C21 C 13 159.4238 1 bmse001175 1 22 36 1 1 1 BMET001175 H75 H 1 4.4237 1 bmse001175 1 23 37 1 1 1 BMET001175 H74 H 1 1.9556 2 bmse001175 1 24 38 1 1 1 BMET001175 H73 H 1 2.3115 2 bmse001175 1 25 39 1 1 1 BMET001175 H72 H 1 2.0439 1 bmse001175 1 26 40 1 1 1 BMET001175 H66 H 1 2.0439 1 bmse001175 1 27 41 1 1 1 BMET001175 H67 H 1 3.6802 2 bmse001175 1 28 42 1 1 1 BMET001175 H64 H 1 3.8867 2 bmse001175 1 29 43 1 1 1 BMET001175 H65 H 1 4.661 1 bmse001175 1 30 44 1 1 1 BMET001175 H68 H 1 1.7791 2 bmse001175 1 31 45 1 1 1 BMET001175 H69 H 1 1.8513 2 bmse001175 1 32 47 1 1 1 BMET001175 H71 H 1 1.5039 1 bmse001175 1 33 48 1 1 1 BMET001175 H62 H 1 1.5039 1 bmse001175 1 34 50 1 1 1 BMET001175 H52 H 1 4.1345 1 bmse001175 1 35 51 1 1 1 BMET001175 H45 H 1 1.7068 1 bmse001175 1 36 52 1 1 1 BMET001175 H46 H 1 1.7068 1 bmse001175 1 37 53 1 1 1 BMET001175 H57 H 1 1.7256 2 bmse001175 1 38 54 1 1 1 BMET001175 H58 H 1 1.8433 2 bmse001175 1 39 55 1 1 1 BMET001175 H60 H 1 3.5731 1 bmse001175 1 40 56 1 1 1 BMET001175 H47 H 1 1.6346 1 bmse001175 1 41 57 1 1 1 BMET001175 H48 H 1 1.6346 1 bmse001175 1 42 58 1 1 1 BMET001175 H39 H 1 3.004 1 bmse001175 1 43 59 1 1 1 BMET001175 H40 H 1 3.004 1 bmse001175 1 44 60 1 1 1 BMET001175 H61 H 1 4.0068 1 bmse001175 1 45 61 1 1 1 BMET001175 H41 H 1 3.2033 1 bmse001175 1 46 62 1 1 1 BMET001175 H42 H 1 3.2033 1 bmse001175 1 47 65 1 1 1 BMET001175 H63 H 1 1.2413 1 bmse001175 1 48 66 1 1 1 BMET001175 H43 H 1 1.2413 1 bmse001175 1 49 67 1 1 1 BMET001175 H44 H 1 1.2413 1 bmse001175 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 bmse001175 _Spectral_peak_list.ID 1 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 16.0307 ppm bmse001175 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 bmse001175 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001175 1 2 bmse001175 1 3 bmse001175 1 4 bmse001175 1 5 bmse001175 1 6 bmse001175 1 7 bmse001175 1 8 bmse001175 1 9 bmse001175 1 10 bmse001175 1 11 bmse001175 1 12 bmse001175 1 13 bmse001175 1 14 bmse001175 1 15 bmse001175 1 16 bmse001175 1 17 bmse001175 1 18 bmse001175 1 19 bmse001175 1 20 bmse001175 1 21 bmse001175 1 22 bmse001175 1 23 bmse001175 1 24 bmse001175 1 25 bmse001175 1 26 bmse001175 1 27 bmse001175 1 28 bmse001175 1 29 bmse001175 1 30 bmse001175 1 31 bmse001175 1 32 bmse001175 1 33 bmse001175 1 34 bmse001175 1 35 bmse001175 1 36 bmse001175 1 37 bmse001175 1 38 bmse001175 1 39 bmse001175 1 40 bmse001175 1 41 bmse001175 1 42 bmse001175 1 43 bmse001175 1 44 bmse001175 1 45 bmse001175 1 46 bmse001175 1 47 bmse001175 1 48 bmse001175 1 49 bmse001175 1 50 bmse001175 1 51 bmse001175 1 52 bmse001175 1 53 bmse001175 1 54 bmse001175 1 55 bmse001175 1 56 bmse001175 1 57 bmse001175 1 58 bmse001175 1 59 bmse001175 1 60 bmse001175 1 61 bmse001175 1 62 bmse001175 1 63 bmse001175 1 64 bmse001175 1 65 bmse001175 1 66 bmse001175 1 67 bmse001175 1 68 bmse001175 1 69 bmse001175 1 70 bmse001175 1 71 bmse001175 1 72 bmse001175 1 73 bmse001175 1 74 bmse001175 1 75 bmse001175 1 76 bmse001175 1 77 bmse001175 1 78 bmse001175 1 79 bmse001175 1 80 bmse001175 1 81 bmse001175 1 82 bmse001175 1 83 bmse001175 1 84 bmse001175 1 85 bmse001175 1 86 bmse001175 1 87 bmse001175 1 88 bmse001175 1 89 bmse001175 1 90 bmse001175 1 91 bmse001175 1 92 bmse001175 1 93 bmse001175 1 94 bmse001175 1 95 bmse001175 1 96 bmse001175 1 97 bmse001175 1 98 bmse001175 1 99 bmse001175 1 100 bmse001175 1 101 bmse001175 1 102 bmse001175 1 103 bmse001175 1 104 bmse001175 1 105 bmse001175 1 106 bmse001175 1 107 bmse001175 1 108 bmse001175 1 109 bmse001175 1 110 bmse001175 1 111 bmse001175 1 112 bmse001175 1 113 bmse001175 1 114 bmse001175 1 115 bmse001175 1 116 bmse001175 1 117 bmse001175 1 118 bmse001175 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.48 'relative height' bmse001175 1 2 0.56 'relative height' bmse001175 1 3 0.60 'relative height' bmse001175 1 4 0.47 'relative height' bmse001175 1 5 0.75 'relative height' bmse001175 1 6 0.90 'relative height' bmse001175 1 7 0.81 'relative height' bmse001175 1 8 0.68 'relative height' bmse001175 1 9 0.84 'relative height' bmse001175 1 10 0.97 'relative height' bmse001175 1 11 0.96 'relative height' bmse001175 1 12 0.78 'relative height' bmse001175 1 13 0.29 'relative height' bmse001175 1 14 0.92 'relative height' bmse001175 1 15 1.31 'relative height' bmse001175 1 16 0.89 'relative height' bmse001175 1 17 0.20 'relative height' bmse001175 1 18 0.29 'relative height' bmse001175 1 19 0.56 'relative height' bmse001175 1 20 0.43 'relative height' bmse001175 1 21 0.44 'relative height' bmse001175 1 22 0.61 'relative height' bmse001175 1 23 0.33 'relative height' bmse001175 1 24 0.31 'relative height' bmse001175 1 25 0.70 'relative height' bmse001175 1 26 0.42 'relative height' bmse001175 1 27 0.46 'relative height' bmse001175 1 28 0.65 'relative height' bmse001175 1 29 0.31 'relative height' bmse001175 1 30 2.21 'relative height' bmse001175 1 31 2.14 'relative height' bmse001175 1 32 0.14 'relative height' bmse001175 1 33 1.50 'relative height' bmse001175 1 34 2.89 'relative height' bmse001175 1 35 1.41 'relative height' bmse001175 1 36 1.58 'relative height' bmse001175 1 37 3.04 'relative height' bmse001175 1 38 1.67 'relative height' bmse001175 1 39 0.27 'relative height' bmse001175 1 40 0.13 'relative height' bmse001175 1 41 0.13 'relative height' bmse001175 1 42 0.40 'relative height' bmse001175 1 43 0.51 'relative height' bmse001175 1 44 0.48 'relative height' bmse001175 1 45 0.42 'relative height' bmse001175 1 46 0.46 'relative height' bmse001175 1 47 0.22 'relative height' bmse001175 1 48 0.16 'relative height' bmse001175 1 49 0.35 'relative height' bmse001175 1 50 0.58 'relative height' bmse001175 1 51 0.76 'relative height' bmse001175 1 52 0.85 'relative height' bmse001175 1 53 0.79 'relative height' bmse001175 1 54 0.62 'relative height' bmse001175 1 55 0.38 'relative height' bmse001175 1 56 0.37 'relative height' bmse001175 1 57 0.59 'relative height' bmse001175 1 58 0.68 'relative height' bmse001175 1 59 0.63 'relative height' bmse001175 1 60 0.46 'relative height' bmse001175 1 61 0.19 'relative height' bmse001175 1 62 0.13 'relative height' bmse001175 1 63 0.19 'relative height' bmse001175 1 64 0.21 'relative height' bmse001175 1 65 0.47 'relative height' bmse001175 1 66 15.00 'relative height' bmse001175 1 67 0.44 'relative height' bmse001175 1 68 0.34 'relative height' bmse001175 1 69 0.26 'relative height' bmse001175 1 70 0.18 'relative height' bmse001175 1 71 0.14 'relative height' bmse001175 1 72 0.13 'relative height' bmse001175 1 73 0.13 'relative height' bmse001175 1 74 0.13 'relative height' bmse001175 1 75 0.13 'relative height' bmse001175 1 76 0.14 'relative height' bmse001175 1 77 0.16 'relative height' bmse001175 1 78 0.18 'relative height' bmse001175 1 79 0.18 'relative height' bmse001175 1 80 0.18 'relative height' bmse001175 1 81 0.16 'relative height' bmse001175 1 82 0.15 'relative height' bmse001175 1 83 0.14 'relative height' bmse001175 1 84 0.14 'relative height' bmse001175 1 85 0.15 'relative height' bmse001175 1 86 0.32 'relative height' bmse001175 1 87 0.33 'relative height' bmse001175 1 88 0.33 'relative height' bmse001175 1 89 0.60 'relative height' bmse001175 1 90 0.75 'relative height' bmse001175 1 91 0.76 'relative height' bmse001175 1 92 0.96 'relative height' bmse001175 1 93 0.65 'relative height' bmse001175 1 94 0.48 'relative height' bmse001175 1 95 0.44 'relative height' bmse001175 1 96 0.42 'relative height' bmse001175 1 97 0.63 'relative height' bmse001175 1 98 0.67 'relative height' bmse001175 1 99 0.89 'relative height' bmse001175 1 100 1.22 'relative height' bmse001175 1 101 1.42 'relative height' bmse001175 1 102 1.06 'relative height' bmse001175 1 103 0.57 'relative height' bmse001175 1 104 0.50 'relative height' bmse001175 1 105 1.14 'relative height' bmse001175 1 106 1.37 'relative height' bmse001175 1 107 0.93 'relative height' bmse001175 1 108 0.30 'relative height' bmse001175 1 109 0.09 'relative height' bmse001175 1 110 0.25 'relative height' bmse001175 1 111 0.69 'relative height' bmse001175 1 112 0.74 'relative height' bmse001175 1 113 0.75 'relative height' bmse001175 1 114 0.22 'relative height' bmse001175 1 115 0.46 'relative height' bmse001175 1 116 5.28 'relative height' bmse001175 1 117 4.90 'relative height' bmse001175 1 118 0.12 'relative height' bmse001175 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 4.6734 bmse001175 1 2 1 4.6622 bmse001175 1 3 1 4.6571 bmse001175 1 4 1 4.6458 bmse001175 1 5 1 4.4394 bmse001175 1 6 1 4.4273 bmse001175 1 7 1 4.4228 bmse001175 1 8 1 4.4109 bmse001175 1 9 1 4.1479 bmse001175 1 10 1 4.1379 bmse001175 1 11 1 4.1322 bmse001175 1 12 1 4.1218 bmse001175 1 13 1 4.0331 bmse001175 1 14 1 4.0203 bmse001175 1 15 1 4.0079 bmse001175 1 16 1 3.9953 bmse001175 1 17 1 3.9825 bmse001175 1 18 1 3.9125 bmse001175 1 19 1 3.8998 bmse001175 1 20 1 3.8923 bmse001175 1 21 1 3.8864 bmse001175 1 22 1 3.8797 bmse001175 1 23 1 3.8662 bmse001175 1 24 1 3.7042 bmse001175 1 25 1 3.6904 bmse001175 1 26 1 3.6843 bmse001175 1 27 1 3.6763 bmse001175 1 28 1 3.6704 bmse001175 1 29 1 3.6560 bmse001175 1 30 1 3.5766 bmse001175 1 31 1 3.5648 bmse001175 1 32 1 3.2309 bmse001175 1 33 1 3.2161 bmse001175 1 34 1 3.2021 bmse001175 1 35 1 3.1883 bmse001175 1 36 1 3.0204 bmse001175 1 37 1 3.0054 bmse001175 1 38 1 2.9904 bmse001175 1 39 1 2.9699 bmse001175 1 40 1 2.9547 bmse001175 1 41 1 2.3491 bmse001175 1 42 1 2.3365 bmse001175 1 43 1 2.3201 bmse001175 1 44 1 2.3119 bmse001175 1 45 1 2.3073 bmse001175 1 46 1 2.2955 bmse001175 1 47 1 2.2815 bmse001175 1 48 1 2.0947 bmse001175 1 49 1 2.0820 bmse001175 1 50 1 2.0691 bmse001175 1 51 1 2.0564 bmse001175 1 52 1 2.0429 bmse001175 1 53 1 2.0287 bmse001175 1 54 1 2.0149 bmse001175 1 55 1 2.0031 bmse001175 1 56 1 1.9856 bmse001175 1 57 1 1.9728 bmse001175 1 58 1 1.9603 bmse001175 1 59 1 1.9473 bmse001175 1 60 1 1.9348 bmse001175 1 61 1 1.9207 bmse001175 1 62 1 1.9167 bmse001175 1 63 1 1.9147 bmse001175 1 64 1 1.9137 bmse001175 1 65 1 1.9107 bmse001175 1 66 1 1.9058 bmse001175 1 67 1 1.9007 bmse001175 1 68 1 1.8997 bmse001175 1 69 1 1.8987 bmse001175 1 70 1 1.8977 bmse001175 1 71 1 1.8967 bmse001175 1 72 1 1.8957 bmse001175 1 73 1 1.8947 bmse001175 1 74 1 1.8937 bmse001175 1 75 1 1.8927 bmse001175 1 76 1 1.8917 bmse001175 1 77 1 1.8907 bmse001175 1 78 1 1.8898 bmse001175 1 79 1 1.8888 bmse001175 1 80 1 1.8879 bmse001175 1 81 1 1.8869 bmse001175 1 82 1 1.8859 bmse001175 1 83 1 1.8849 bmse001175 1 84 1 1.8839 bmse001175 1 85 1 1.8829 bmse001175 1 86 1 1.8780 bmse001175 1 87 1 1.8771 bmse001175 1 88 1 1.8761 bmse001175 1 89 1 1.8624 bmse001175 1 90 1 1.8508 bmse001175 1 91 1 1.8458 bmse001175 1 92 1 1.8352 bmse001175 1 93 1 1.8257 bmse001175 1 94 1 1.8188 bmse001175 1 95 1 1.8089 bmse001175 1 96 1 1.7897 bmse001175 1 97 1 1.7770 bmse001175 1 98 1 1.7593 bmse001175 1 99 1 1.7433 bmse001175 1 100 1 1.7281 bmse001175 1 101 1 1.7131 bmse001175 1 102 1 1.6995 bmse001175 1 103 1 1.6849 bmse001175 1 104 1 1.6596 bmse001175 1 105 1 1.6452 bmse001175 1 106 1 1.6297 bmse001175 1 107 1 1.6152 bmse001175 1 108 1 1.6004 bmse001175 1 109 1 1.5537 bmse001175 1 110 1 1.5383 bmse001175 1 111 1 1.5125 bmse001175 1 112 1 1.5036 bmse001175 1 113 1 1.4979 bmse001175 1 114 1 1.4678 bmse001175 1 115 1 1.2580 bmse001175 1 116 1 1.2452 bmse001175 1 117 1 1.2323 bmse001175 1 118 1 1.2051 bmse001175 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 bmse001175 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.7742 ppm bmse001175 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 bmse001175 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001175 3 2 bmse001175 3 3 bmse001175 3 4 bmse001175 3 5 bmse001175 3 6 bmse001175 3 7 bmse001175 3 8 bmse001175 3 9 bmse001175 3 10 bmse001175 3 11 bmse001175 3 12 bmse001175 3 13 bmse001175 3 14 bmse001175 3 15 bmse001175 3 16 bmse001175 3 17 bmse001175 3 18 bmse001175 3 19 bmse001175 3 20 bmse001175 3 21 bmse001175 3 22 bmse001175 3 23 bmse001175 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 6.03 'relative height' bmse001175 3 2 7.87 'relative height' bmse001175 3 3 10.47 'relative height' bmse001175 3 4 4.40 'relative height' bmse001175 3 5 6.02 'relative height' bmse001175 3 6 6.10 'relative height' bmse001175 3 7 8.86 'relative height' bmse001175 3 8 7.55 'relative height' bmse001175 3 9 8.73 'relative height' bmse001175 3 10 8.95 'relative height' bmse001175 3 11 6.58 'relative height' bmse001175 3 12 5.52 'relative height' bmse001175 3 13 7.90 'relative height' bmse001175 3 14 14.94 'relative height' bmse001175 3 15 5.86 'relative height' bmse001175 3 16 8.54 'relative height' bmse001175 3 17 6.90 'relative height' bmse001175 3 18 9.72 'relative height' bmse001175 3 19 9.81 'relative height' bmse001175 3 20 9.69 'relative height' bmse001175 3 21 9.11 'relative height' bmse001175 3 22 8.90 'relative height' bmse001175 3 23 15.00 'relative height' bmse001175 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 1 184.2041 bmse001175 3 2 1 181.1832 bmse001175 3 3 1 175.9727 bmse001175 3 4 1 174.5496 bmse001175 3 5 1 174.5344 bmse001175 3 6 1 159.4238 bmse001175 3 7 1 70.4424 bmse001175 3 8 1 63.3755 bmse001175 3 9 1 61.9649 bmse001175 3 10 1 57.5092 bmse001175 3 11 1 54.3337 bmse001175 3 12 1 50.8230 bmse001175 3 13 1 43.3565 bmse001175 3 14 1 41.8267 bmse001175 3 15 1 32.5801 bmse001175 3 16 1 32.0488 bmse001175 3 17 1 31.4286 bmse001175 3 18 1 29.1544 bmse001175 3 19 1 27.3958 bmse001175 3 20 1 27.2148 bmse001175 3 21 1 26.0002 bmse001175 3 22 1 24.5477 bmse001175 3 23 1 21.4047 bmse001175 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 10 1 24 57.5092 1 10 1 1 1 BMET001175 C14 bmse001175 3 11 1 20 54.3337 1 6 1 1 1 BMET001175 C13 bmse001175 3 12 1 18 50.8230 1 4 1 1 1 BMET001175 C11 bmse001175 3 13 1 33 43.3565 1 19 1 1 1 BMET001175 C10 bmse001175 3 14 1 30 41.8267 1 16 1 1 1 BMET001175 C9 bmse001175 3 15 1 22 32.5801 1 8 1 1 1 BMET001175 C6 bmse001175 3 16 1 16 32.0488 1 2 1 1 1 BMET001175 C8 bmse001175 3 17 1 26 31.4286 1 12 1 1 1 BMET001175 C7 bmse001175 3 18 1 25 29.1544 1 11 1 1 1 BMET001175 C3 bmse001175 3 19 1 17 27.3958 1 3 1 1 1 BMET001175 C5 bmse001175 3 2 1 31 181.1832 1 17 1 1 1 BMET001175 C20 bmse001175 3 20 1 29 27.2148 1 15 1 1 1 BMET001175 C4 bmse001175 3 22 1 23 24.5477 1 9 1 1 1 BMET001175 C2 bmse001175 3 23 1 34 21.4047 1 20 1 1 1 BMET001175 C1 bmse001175 3 3 1 21 175.9727 1 7 1 1 1 BMET001175 C17 bmse001175 3 4 1 19 174.5496 1 5 1 1 1 BMET001175 C19 bmse001175 3 5 1 27 174.5344 1 13 1 1 1 BMET001175 C18 bmse001175 3 6 1 35 159.4238 1 21 1 1 1 BMET001175 C21 bmse001175 3 7 1 32 70.4424 1 18 1 1 1 BMET001175 C12 bmse001175 3 8 1 15 63.3755 1 1 1 1 1 BMET001175 C15 bmse001175 3 9 1 28 61.9649 1 14 1 1 1 BMET001175 C16 bmse001175 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 bmse001175 _Spectral_peak_list.ID 4 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.7742 ppm bmse001175 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 bmse001175 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001175 4 2 bmse001175 4 3 bmse001175 4 4 bmse001175 4 5 bmse001175 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 12.00 'relative height' bmse001175 4 2 13.65 'relative height' bmse001175 4 3 12.34 'relative height' bmse001175 4 4 15.00 'relative height' bmse001175 4 5 10.35 'relative height' bmse001175 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 70.4417 bmse001175 4 2 1 63.3782 bmse001175 4 3 1 61.9668 bmse001175 4 4 1 57.5171 bmse001175 4 5 1 54.3418 bmse001175 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 bmse001175 _Spectral_peak_list.ID 5 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.7742 ppm bmse001175 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 bmse001175 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001175 5 2 bmse001175 5 3 bmse001175 5 4 bmse001175 5 5 bmse001175 5 6 bmse001175 5 7 bmse001175 5 8 bmse001175 5 9 bmse001175 5 10 bmse001175 5 11 bmse001175 5 12 bmse001175 5 13 bmse001175 5 14 bmse001175 5 15 bmse001175 5 16 bmse001175 5 17 bmse001175 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 7.42 'relative height' bmse001175 5 2 7.81 'relative height' bmse001175 5 3 6.97 'relative height' bmse001175 5 4 8.97 'relative height' bmse001175 5 5 5.66 'relative height' bmse001175 5 6 -5.57 'relative height' bmse001175 5 7 -8.62 'relative height' bmse001175 5 8 -15.00 'relative height' bmse001175 5 9 -5.16 'relative height' bmse001175 5 10 -7.53 'relative height' bmse001175 5 11 -5.71 'relative height' bmse001175 5 12 -10.94 'relative height' bmse001175 5 13 -8.66 'relative height' bmse001175 5 14 -6.24 'relative height' bmse001175 5 15 12.15 'relative height' bmse001175 5 16 -6.53 'relative height' bmse001175 5 17 8.00 'relative height' bmse001175 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 70.4387 bmse001175 5 2 1 63.3767 bmse001175 5 3 1 61.9645 bmse001175 5 4 1 57.5160 bmse001175 5 5 1 54.3397 bmse001175 5 6 1 50.8267 bmse001175 5 7 1 43.3583 bmse001175 5 8 1 41.8273 bmse001175 5 9 1 32.5814 bmse001175 5 10 1 32.0511 bmse001175 5 11 1 31.4287 bmse001175 5 12 1 29.1591 bmse001175 5 13 1 27.4024 bmse001175 5 14 1 27.2203 bmse001175 5 15 1 26.0015 bmse001175 5 16 1 24.5496 bmse001175 5 17 1 21.4098 bmse001175 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 bmse001175 _Spectral_peak_list.ID 6 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 165.6393 ppm bmse001175 6 2 H 1 'Full H' 13.3375 ppm bmse001175 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 bmse001175 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001175 6 2 bmse001175 6 3 bmse001175 6 4 bmse001175 6 5 bmse001175 6 6 bmse001175 6 7 bmse001175 6 8 bmse001175 6 9 bmse001175 6 10 bmse001175 6 11 bmse001175 6 12 bmse001175 6 13 bmse001175 6 14 bmse001175 6 15 bmse001175 6 16 bmse001175 6 17 bmse001175 6 18 bmse001175 6 19 bmse001175 6 20 bmse001175 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 293964.74 'absolute height' bmse001175 6 2 275158.95 'absolute height' bmse001175 6 3 343373.73 'absolute height' bmse001175 6 4 311936.38 'absolute height' bmse001175 6 5 284317.42 'absolute height' bmse001175 6 6 213938.05 'absolute height' bmse001175 6 7 226214.77 'absolute height' bmse001175 6 8 510297.27 'absolute height' bmse001175 6 9 491302.99 'absolute height' bmse001175 6 10 146328.25 'absolute height' bmse001175 6 11 133450.91 'absolute height' bmse001175 6 12 122877.52 'absolute height' bmse001175 6 13 150937.07 'absolute height' bmse001175 6 14 129284.67 'absolute height' bmse001175 6 15 134552.24 'absolute height' bmse001175 6 16 251722.73 'absolute height' bmse001175 6 17 277717.07 'absolute height' bmse001175 6 18 207161.50 'absolute height' bmse001175 6 19 743898.07 'absolute height' bmse001175 6 20 256971.15 'absolute height' bmse001175 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 70.5757 bmse001175 6 1 2 4.0068 bmse001175 6 2 1 63.4948 bmse001175 6 2 2 4.4237 bmse001175 6 3 1 62.0196 bmse001175 6 3 2 3.5731 bmse001175 6 4 1 57.7025 bmse001175 6 4 2 4.1345 bmse001175 6 5 1 54.4235 bmse001175 6 5 2 4.6610 bmse001175 6 6 1 50.9665 bmse001175 6 6 2 3.6802 bmse001175 6 7 1 50.9665 bmse001175 6 7 2 3.8867 bmse001175 6 8 1 43.5598 bmse001175 6 8 2 3.2033 bmse001175 6 9 1 41.9813 bmse001175 6 9 2 3.0040 bmse001175 6 10 1 32.6885 bmse001175 6 10 2 1.7791 bmse001175 6 11 1 32.6885 bmse001175 6 11 2 1.8513 bmse001175 6 12 1 32.0162 bmse001175 6 12 2 1.9556 bmse001175 6 13 1 32.0722 bmse001175 6 13 2 2.3115 bmse001175 6 14 1 31.4280 bmse001175 6 14 2 1.7256 bmse001175 6 15 1 31.4840 bmse001175 6 15 2 1.8433 bmse001175 6 16 1 29.2712 bmse001175 6 16 2 1.7068 bmse001175 6 17 1 27.2264 bmse001175 6 17 2 1.6346 bmse001175 6 18 1 27.3944 bmse001175 6 18 2 2.0439 bmse001175 6 19 1 21.4842 bmse001175 6 19 2 1.2413 bmse001175 6 20 1 24.6767 bmse001175 6 20 2 1.5039 bmse001175 6 stop_ save_