data_bmse001130 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001130 _Entry.Title ; Spectinomycin Hydrochloride ; _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/BMSE001130 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. . . bmse001130 2 Lawrence Clos L. J. II bmse001130 3 Christopher Stancic C. . . bmse001130 4 Mark Anderson M. E. . bmse001130 5 John Markley J. L. . bmse001130 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 bmse001130 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001130 spectral_peak_list 5 bmse001130 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 14 bmse001130 '1H chemical shifts' 19 bmse001130 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2016-02-17 . original BMRB . bmse001130 2 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001130 3 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001130 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001130 _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. bmse001130 1 2 Tanya Barrett T. . bmse001130 1 3 Dennis Benson D. A. bmse001130 1 4 Stephen Bryant S. H. bmse001130 1 5 Kathi Canese K. . bmse001130 1 6 Vyacheslav Chetvenin V. . bmse001130 1 7 Deanna Church D. M. bmse001130 1 8 Michael DiCuccio M. . bmse001130 1 9 Ron Edgar R. . bmse001130 1 10 Scott Federhen S. . bmse001130 1 11 Lewis Geer L. Y. bmse001130 1 13 Yuri Kapustin Y. . bmse001130 1 14 Oleg Khovayko O. . bmse001130 1 15 David Landsman D. . bmse001130 1 16 David Lipman D. J. bmse001130 1 17 Thomas Madden T. L. bmse001130 1 18 Donna Maglott D. R. bmse001130 1 19 James Ostell J. . bmse001130 1 20 Vadim Miller V. . bmse001130 1 21 Kim Pruitt K. D. bmse001130 1 22 Gregory Schuler G. D. bmse001130 1 23 Edwin Sequeira E. . bmse001130 1 24 Steven Sherry S. T. bmse001130 1 25 Karl Sirotkin K. . bmse001130 1 26 Alexandre Souvorov A. . bmse001130 1 27 Grigory Starchenko G. . bmse001130 1 28 Roman Tatusov R. L. bmse001130 1 29 Tatiana Tatusova T. A. bmse001130 1 30 Lukas Wagner L. . bmse001130 1 31 Eugene Yaschenko E. . bmse001130 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001130 _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 bmse001130 2 2 M Jofre M. F. . bmse001130 2 3 James Ellinger J. J. . bmse001130 2 4 William Westler W. M. . bmse001130 2 5 John Markley J. L. . bmse001130 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001130 _Assembly.ID 1 _Assembly.Name 'Spectinomycin Hydrochloride' _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 'Spectinomycin Hydrochloride' 1 $entity_1 yes native no no bmse001130 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 BMET001130 O23 O bmse001130 1 2 1 1 1 1 BMET001130 O22 O bmse001130 1 3 1 1 1 1 BMET001130 O21 O bmse001130 1 4 1 1 1 1 BMET001130 O19 O bmse001130 1 5 1 1 1 1 BMET001130 O18 O bmse001130 1 6 1 1 1 1 BMET001130 O20 O bmse001130 1 7 1 1 1 1 BMET001130 O17 O bmse001130 1 8 1 1 1 1 BMET001130 N16 N bmse001130 1 9 1 1 1 1 BMET001130 N15 N bmse001130 1 10 1 1 1 1 BMET001130 C11 C bmse001130 1 11 1 1 1 1 BMET001130 C12 C bmse001130 1 12 1 1 1 1 BMET001130 C8 C bmse001130 1 13 1 1 1 1 BMET001130 C10 C bmse001130 1 14 1 1 1 1 BMET001130 C7 C bmse001130 1 15 1 1 1 1 BMET001130 C9 C bmse001130 1 16 1 1 1 1 BMET001130 C14 C bmse001130 1 17 1 1 1 1 BMET001130 C13 C bmse001130 1 18 1 1 1 1 BMET001130 C6 C bmse001130 1 19 1 1 1 1 BMET001130 C5 C bmse001130 1 20 1 1 1 1 BMET001130 C4 C bmse001130 1 21 1 1 1 1 BMET001130 C3 C bmse001130 1 22 1 1 1 1 BMET001130 C2 C bmse001130 1 23 1 1 1 1 BMET001130 C1 C bmse001130 1 24 1 1 1 1 BMET001130 H46 H bmse001130 1 25 1 1 1 1 BMET001130 H45 H bmse001130 1 26 1 1 1 1 BMET001130 H47 H bmse001130 1 27 1 1 1 1 BMET001130 H44 H bmse001130 1 28 1 1 1 1 BMET001130 H43 H bmse001130 1 29 1 1 1 1 BMET001130 H40 H bmse001130 1 30 1 1 1 1 BMET001130 H41 H bmse001130 1 31 1 1 1 1 BMET001130 H37 H bmse001130 1 32 1 1 1 1 BMET001130 H39 H bmse001130 1 33 1 1 1 1 BMET001130 H36 H bmse001130 1 34 1 1 1 1 BMET001130 H38 H bmse001130 1 35 1 1 1 1 BMET001130 H42 H bmse001130 1 36 1 1 1 1 BMET001130 H35 H bmse001130 1 37 1 1 1 1 BMET001130 H33 H bmse001130 1 38 1 1 1 1 BMET001130 H34 H bmse001130 1 39 1 1 1 1 BMET001130 H30 H bmse001130 1 40 1 1 1 1 BMET001130 H31 H bmse001130 1 41 1 1 1 1 BMET001130 H32 H bmse001130 1 42 1 1 1 1 BMET001130 H29 H bmse001130 1 43 1 1 1 1 BMET001130 H28 H bmse001130 1 44 1 1 1 1 BMET001130 H27 H bmse001130 1 45 1 1 1 1 BMET001130 H26 H bmse001130 1 46 1 1 1 1 BMET001130 H24 H bmse001130 1 47 1 1 1 1 BMET001130 H25 H bmse001130 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001130 _Entity.ID 1 _Entity.Name 'Spectinomycin Hydrochloride' _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 BMET001130 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 332.34956 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 BMET001130 $chem_comp_1 bmse001130 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 bmse001130 _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 bmse001130 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 bmse001130 _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' bmse001130 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 bmse001130 _Chem_comp.ID BMET001130 _Chem_comp.Provenance BMRB _Chem_comp.Name 'Spectinomycin Hydrochloride' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001130 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 47 _Chem_comp.Number_atoms_nh 23 _Chem_comp.InChI_code InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula C14H24N2O7 _Chem_comp.Formula_weight 332.34956 _Chem_comp.Formula_mono_iso_wt_nat 332.158351118001 _Chem_comp.Formula_mono_iso_wt_13C 346.205318850001 _Chem_comp.Formula_mono_iso_wt_15N 334.152420904001 _Chem_comp.Formula_mono_iso_wt_13C_15N 348.199388636001 _Chem_comp.Image_file_name bmse001130.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001130.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 'Spectinomycin Hydrochloride' name bmse001130 BMET001130 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 CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001130 BMET001130 CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O SMILES_CANONICAL RDKit 2015.09.2 bmse001130 BMET001130 CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]12 SMILES_ISOMERIC RDKit 2015.09.2 bmse001130 BMET001130 CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@@]3(O[C@@H]2[C@H]([C@H]1O)NC)O SMILES OpenBabel 2.3.2 bmse001130 BMET001130 CN[C@H]1[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@@]3(O[C@@H]2[C@H]([C@H]1O)NC)O SMILES_CANONICAL OpenBabel 2.3.2 bmse001130 BMET001130 C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001130 BMET001130 ; InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 ; INCHI OpenBabel 2.3.2 bmse001130 BMET001130 ; InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 ; INCHI PUBCHEM_IUPAC na bmse001130 BMET001130 ; InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 ; INCHI RDKit 2015.09.2 bmse001130 BMET001130 O1C2C(OC3OC(C)CC(=O)C13O)C(O)C(NC)C(O)C2NC SMILES RDKit 2015.09.2 bmse001130 BMET001130 UNFWWIHTNXNPBV-WXKVUWSESA-N INCHI_KEY OpenBabel 2.3.2 bmse001130 BMET001130 UNFWWIHTNXNPBV-WXKVUWSESA-N INCHI_KEY PUBCHEM_IUPAC na bmse001130 BMET001130 UNFWWIHTNXNPBV-WXKVUWSESA-N INCHI_KEY RDKit 2015.09.2 bmse001130 BMET001130 InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1 INCHI ALATIS 1.0 bmse001130 BMET001130 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 SPECTINOMYCIN 'SYSTEMATIC NAME' na na bmse001130 BMET001130 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 O23 O N 0 no 6.3981 0.8969 1 bmse001130 BMET001130 O22 O N 0 no 6.3981 -1.1031 2 bmse001130 BMET001130 O21 O N 0 no 8.158 -1.1378 3 bmse001130 BMET001130 O19 O N 0 no 4.6497 -2.1377 4 bmse001130 BMET001130 O18 O N 0 no 2.868 0.921 5 bmse001130 BMET001130 O20 O N 0 no 7.2641 1.3969 6 bmse001130 BMET001130 O17 O N 0 no 8.1465 1.9315 7 bmse001130 BMET001130 N16 N N 0 no 4.6497 1.9315 8 bmse001130 BMET001130 N15 N N 0 no 2.868 -1.1272 9 bmse001130 BMET001130 C11 C R 0 no 5.532 0.3969 10 bmse001130 BMET001130 C12 C R 0 no 5.532 -0.6031 11 bmse001130 BMET001130 C8 C S 0 no 4.6381 0.9316 12 bmse001130 BMET001130 C10 C S 0 no 4.6381 -1.1378 13 bmse001130 BMET001130 C7 C R 0 no 3.732 -0.6239 14 bmse001130 BMET001130 C9 C S 0 no 3.732 0.4177 15 bmse001130 BMET001130 C14 C R 0 no 7.2641 0.3969 16 bmse001130 BMET001130 C13 C S 0 no 7.2641 -0.6031 17 bmse001130 BMET001130 C6 C N 0 no 8.158 0.9316 18 bmse001130 BMET001130 C5 C R 0 no 9.0641 -0.6239 19 bmse001130 BMET001130 C4 C N 0 no 9.0641 0.4177 20 bmse001130 BMET001130 C3 C N 0 no 3.7895 2.4415 21 bmse001130 BMET001130 C2 C N 0 no 2.0 -0.6306 22 bmse001130 BMET001130 C1 C N 0 no 9.9282 -1.1272 23 bmse001130 BMET001130 H46 H N 0 no 5.5386 1.2469 24 bmse001130 BMET001130 H45 H N 0 no 5.5386 -1.4531 25 bmse001130 BMET001130 H47 H N 0 no 4.1042 1.2467 26 bmse001130 BMET001130 H44 H N 0 no 5.1792 -1.4405 27 bmse001130 BMET001130 H43 H N 0 no 3.7356 -1.2439 28 bmse001130 BMET001130 H40 H N 0 no 3.7356 1.0377 29 bmse001130 BMET001130 H41 H N 0 no 7.2575 -1.4531 30 bmse001130 BMET001130 H37 H N 0 no 5.1902 2.2353 31 bmse001130 BMET001130 H39 H N 0 no 2.8703 -1.7472 32 bmse001130 BMET001130 H36 H N 0 no 9.0605 -1.2439 33 bmse001130 BMET001130 H38 H N 0 no 9.675 0.3116 34 bmse001130 BMET001130 H42 H N 0 no 9.2732 1.0014 35 bmse001130 BMET001130 H35 H N 0 no 5.1902 -2.4415 36 bmse001130 BMET001130 H33 H N 0 no 2.3298 0.6131 37 bmse001130 BMET001130 H34 H N 0 no 6.7272 1.7069 38 bmse001130 BMET001130 H30 H N 0 no 4.1057 2.9748 39 bmse001130 BMET001130 H31 H N 0 no 3.2562 2.7577 40 bmse001130 BMET001130 H32 H N 0 no 3.4733 1.9082 41 bmse001130 BMET001130 H29 H N 0 no 2.3079 -0.0925 42 bmse001130 BMET001130 H28 H N 0 no 1.4619 -0.3227 43 bmse001130 BMET001130 H27 H N 0 no 1.6921 -1.1687 44 bmse001130 BMET001130 H26 H N 0 no 9.6161 -1.663 45 bmse001130 BMET001130 H24 H N 0 no 10.4639 -1.4393 46 bmse001130 BMET001130 H25 H N 0 no 10.2403 -0.5915 47 bmse001130 BMET001130 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 O23 C11 no N 1 bmse001130 BMET001130 2 covalent SING O23 C14 no N 2 bmse001130 BMET001130 3 covalent SING O22 C12 no N 3 bmse001130 BMET001130 4 covalent SING O22 C13 no N 4 bmse001130 BMET001130 5 covalent SING O21 C13 no N 5 bmse001130 BMET001130 6 covalent SING O21 C5 no N 6 bmse001130 BMET001130 7 covalent SING C10 O19 no N 7 bmse001130 BMET001130 8 covalent SING O19 H35 no N 8 bmse001130 BMET001130 9 covalent SING C9 O18 no N 9 bmse001130 BMET001130 10 covalent SING O18 H33 no N 10 bmse001130 BMET001130 11 covalent SING C14 O20 no N 11 bmse001130 BMET001130 12 covalent SING O20 H34 no N 12 bmse001130 BMET001130 13 carbonyl DOUB O17 C6 no N 13 bmse001130 BMET001130 14 covalent SING C8 N16 no N 14 bmse001130 BMET001130 15 covalent SING N16 C3 no N 15 bmse001130 BMET001130 16 covalent SING N16 H37 no N 16 bmse001130 BMET001130 17 covalent SING C7 N15 no N 17 bmse001130 BMET001130 18 covalent SING N15 C2 no N 18 bmse001130 BMET001130 19 covalent SING N15 H39 no N 19 bmse001130 BMET001130 20 covalent SING C11 C12 no N 20 bmse001130 BMET001130 21 covalent SING C11 C8 no N 21 bmse001130 BMET001130 22 covalent SING C11 H46 no N 22 bmse001130 BMET001130 23 covalent SING C12 C10 no N 23 bmse001130 BMET001130 24 covalent SING C12 H45 no N 24 bmse001130 BMET001130 25 covalent SING C8 C9 no N 25 bmse001130 BMET001130 26 covalent SING C8 H47 no N 26 bmse001130 BMET001130 27 covalent SING C10 C7 no N 27 bmse001130 BMET001130 28 covalent SING C10 H44 no N 28 bmse001130 BMET001130 29 covalent SING C7 C9 no N 29 bmse001130 BMET001130 30 covalent SING C7 H43 no N 30 bmse001130 BMET001130 31 covalent SING C9 H40 no N 31 bmse001130 BMET001130 32 covalent SING C14 C13 no N 32 bmse001130 BMET001130 33 covalent SING C14 C6 no N 33 bmse001130 BMET001130 34 covalent SING C13 H41 no N 34 bmse001130 BMET001130 35 covalent SING C6 C4 no N 35 bmse001130 BMET001130 36 covalent SING C5 C4 no N 36 bmse001130 BMET001130 37 covalent SING C5 C1 no N 37 bmse001130 BMET001130 38 covalent SING C5 H36 no N 38 bmse001130 BMET001130 39 covalent SING C4 H38 no N 39 bmse001130 BMET001130 40 covalent SING C4 H42 no N 40 bmse001130 BMET001130 41 covalent SING C3 H30 no N 41 bmse001130 BMET001130 42 covalent SING C3 H31 no N 42 bmse001130 BMET001130 43 covalent SING C3 H32 no N 43 bmse001130 BMET001130 44 covalent SING C2 H29 no N 44 bmse001130 BMET001130 45 covalent SING C2 H28 no N 45 bmse001130 BMET001130 46 covalent SING C2 H27 no N 46 bmse001130 BMET001130 47 covalent SING C1 H26 no N 47 bmse001130 BMET001130 48 covalent SING C1 H24 no N 48 bmse001130 BMET001130 49 covalent SING C1 H25 no N 49 bmse001130 BMET001130 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_details _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID yes MMCD cq_01316 . . bmse001130 BMET001130 yes PDB SCM comp_id 'Ligand/non-standard residue in PDB Ligand Expo' bmse001130 BMET001130 yes PubChem 15541 cid . bmse001130 BMET001130 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 bmse001130 BMET001130 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001130 _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 'Spectinomycin Hydrochloride' 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 'Spectinomycin Hydrochloride' 'PHR1426 Sigma-Aldrich' bmse001130 1 2 D2O . . . . . solvent 100.0 % . . . bmse001130 1 3 DSS . . . . . reference 0.01 mg/mL . . . bmse001130 1 4 'sodium phosphate' . . . . . buffer 50 mM . . . bmse001130 1 5 'sodium azide' . . . . . cytocide 500 uM . . . bmse001130 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 bmse001130 _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 bmse001130 1 pressure 1 . atm bmse001130 1 temperature 298 0.1 K bmse001130 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001130 _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 bmse001130 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001130 1 'data analysis' bmse001130 1 'peak picking' bmse001130 1 processing bmse001130 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001130 _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/ bmse001130 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001130 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001130 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 bmse001130 _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 bmse001130 _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 bmse001130 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001130 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001130 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001130 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001130 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001130 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001130 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001130 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001130 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001130 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' bmse001130 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001130 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001130 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001130 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001130 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001130 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001130 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001130 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001130 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001130 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001130 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001130 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001130 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001130 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001130 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001130 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001130 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001130 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001130 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001130 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001130 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001130 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001130 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001130 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 bmse001130 _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 bmse001130 1 H 1 DSS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001130 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 bmse001130 _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 bmse001130 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001130 1 3 '1D 13C' 1 $sample_1 bmse001130 1 4 '1D DEPT90' 1 $sample_1 bmse001130 1 5 '1D DEPT135' 1 $sample_1 bmse001130 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001130 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001130 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001130 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001130 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 bmse001130 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 10 1 1 1 BMET001130 C11 C 13 61.5215 4 bmse001130 1 2 11 1 1 1 BMET001130 C12 C 13 62.8138 4 bmse001130 1 3 12 1 1 1 BMET001130 C8 C 13 64.4753 4 bmse001130 1 4 13 1 1 1 BMET001130 C10 C 13 68.6615 4 bmse001130 1 5 14 1 1 1 BMET001130 C7 C 13 69.0811 4 bmse001130 1 6 15 1 1 1 BMET001130 C9 C 13 72.8039 4 bmse001130 1 7 16 1 1 1 BMET001130 C14 C 13 94.4729 1 bmse001130 1 8 17 1 1 1 BMET001130 C13 C 13 96.2956 1 bmse001130 1 9 18 1 1 1 BMET001130 C6 C 13 96.2404 1 bmse001130 1 10 19 1 1 1 BMET001130 C5 C 13 71.2336 1 bmse001130 1 11 20 1 1 1 BMET001130 C4 C 13 44.244 1 bmse001130 1 12 21 1 1 1 BMET001130 C3 C 13 33.2728 4 bmse001130 1 13 22 1 1 1 BMET001130 C2 C 13 33.7055 4 bmse001130 1 14 23 1 1 1 BMET001130 C1 C 13 22.3576 1 bmse001130 1 15 24 1 1 1 BMET001130 H46 H 1 3.2033 4 bmse001130 1 16 25 1 1 1 BMET001130 H45 H 1 3.4237 4 bmse001130 1 17 26 1 1 1 BMET001130 H47 H 1 3.9768 4 bmse001130 1 18 27 1 1 1 BMET001130 H44 H 1 4.0131 4 bmse001130 1 19 28 1 1 1 BMET001130 H43 H 1 4.3231 4 bmse001130 1 20 29 1 1 1 BMET001130 H40 H 1 4.737 4 bmse001130 1 21 30 1 1 1 BMET001130 H41 H 1 4.8483 1 bmse001130 1 22 33 1 1 1 BMET001130 H36 H 1 3.978 1 bmse001130 1 23 34 1 1 1 BMET001130 H38 H 1 1.85 1 bmse001130 1 24 35 1 1 1 BMET001130 H42 H 1 1.85 1 bmse001130 1 25 39 1 1 1 BMET001130 H30 H 1 2.7806 4 bmse001130 1 26 40 1 1 1 BMET001130 H31 H 1 2.7806 4 bmse001130 1 27 41 1 1 1 BMET001130 H32 H 1 2.7806 4 bmse001130 1 28 42 1 1 1 BMET001130 H29 H 1 2.8064 4 bmse001130 1 29 43 1 1 1 BMET001130 H28 H 1 2.8064 4 bmse001130 1 30 44 1 1 1 BMET001130 H27 H 1 2.8064 4 bmse001130 1 31 45 1 1 1 BMET001130 H26 H 1 1.2448 1 bmse001130 1 32 46 1 1 1 BMET001130 H24 H 1 1.2448 1 bmse001130 1 33 47 1 1 1 BMET001130 H25 H 1 1.2448 1 bmse001130 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 1 bmse001130 1 1 2 bmse001130 1 1 3 bmse001130 1 1 4 bmse001130 1 1 5 bmse001130 1 1 6 bmse001130 1 2 12 bmse001130 1 2 13 bmse001130 1 3 15 bmse001130 1 3 16 bmse001130 1 3 17 bmse001130 1 3 18 bmse001130 1 3 19 bmse001130 1 3 20 bmse001130 1 4 25 bmse001130 1 4 26 bmse001130 1 4 27 bmse001130 1 4 28 bmse001130 1 4 29 bmse001130 1 4 30 bmse001130 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 bmse001130 _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 bmse001130 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 bmse001130 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001130 1 2 bmse001130 1 3 bmse001130 1 4 bmse001130 1 5 bmse001130 1 6 bmse001130 1 7 bmse001130 1 8 bmse001130 1 9 bmse001130 1 10 bmse001130 1 11 bmse001130 1 12 bmse001130 1 13 bmse001130 1 14 bmse001130 1 15 bmse001130 1 16 bmse001130 1 17 bmse001130 1 18 bmse001130 1 19 bmse001130 1 20 bmse001130 1 21 bmse001130 1 22 bmse001130 1 23 bmse001130 1 24 bmse001130 1 25 bmse001130 1 26 bmse001130 1 27 bmse001130 1 28 bmse001130 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 1.29 'relative height' bmse001130 1 2 1.19 'relative height' bmse001130 1 3 0.98 'relative height' bmse001130 1 4 1.84 'relative height' bmse001130 1 5 1.16 'relative height' bmse001130 1 6 0.91 'relative height' bmse001130 1 7 2.27 'relative height' bmse001130 1 8 1.92 'relative height' bmse001130 1 9 1.99 'relative height' bmse001130 1 10 3.00 'relative height' bmse001130 1 11 0.96 'relative height' bmse001130 1 12 1.43 'relative height' bmse001130 1 13 1.42 'relative height' bmse001130 1 14 1.41 'relative height' bmse001130 1 15 1.39 'relative height' bmse001130 1 16 1.39 'relative height' bmse001130 1 17 1.39 'relative height' bmse001130 1 18 1.29 'relative height' bmse001130 1 19 1.28 'relative height' bmse001130 1 20 15.00 'relative height' bmse001130 1 21 1.39 'relative height' bmse001130 1 22 13.37 'relative height' bmse001130 1 23 2.11 'relative height' bmse001130 1 24 2.10 'relative height' bmse001130 1 25 3.59 'relative height' bmse001130 1 26 0.48 'relative height' bmse001130 1 27 6.47 'relative height' bmse001130 1 28 6.45 'relative height' bmse001130 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 4.8558 bmse001130 1 2 1 4.7446 bmse001130 1 3 1 4.3520 bmse001130 1 4 1 4.3313 bmse001130 1 5 1 4.3107 bmse001130 1 6 1 4.0517 bmse001130 1 7 1 4.0321 bmse001130 1 8 1 4.0124 bmse001130 1 9 1 4.0022 bmse001130 1 10 1 3.9824 bmse001130 1 11 1 3.9630 bmse001130 1 12 1 3.4397 bmse001130 1 13 1 3.4350 bmse001130 1 14 1 3.4177 bmse001130 1 15 1 3.4129 bmse001130 1 16 1 3.2184 bmse001130 1 17 1 3.2138 bmse001130 1 18 1 3.1986 bmse001130 1 19 1 3.1939 bmse001130 1 20 1 2.8223 bmse001130 1 21 1 2.8056 bmse001130 1 22 1 2.7923 bmse001130 1 23 1 1.8633 bmse001130 1 24 1 1.8588 bmse001130 1 25 1 1.8476 bmse001130 1 26 1 1.2720 bmse001130 1 27 1 1.2569 bmse001130 1 28 1 1.2445 bmse001130 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 bmse001130 _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 bmse001130 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 bmse001130 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001130 3 2 bmse001130 3 3 bmse001130 3 4 bmse001130 3 5 bmse001130 3 6 bmse001130 3 7 bmse001130 3 8 bmse001130 3 9 bmse001130 3 10 bmse001130 3 11 bmse001130 3 12 bmse001130 3 13 bmse001130 3 14 bmse001130 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 7.03 'relative height' bmse001130 3 2 8.49 'relative height' bmse001130 3 3 12.07 'relative height' bmse001130 3 4 7.61 'relative height' bmse001130 3 5 7.64 'relative height' bmse001130 3 6 8.78 'relative height' bmse001130 3 7 8.93 'relative height' bmse001130 3 8 6.65 'relative height' bmse001130 3 9 7.85 'relative height' bmse001130 3 10 8.45 'relative height' bmse001130 3 11 4.74 'relative height' bmse001130 3 12 15.00 'relative height' bmse001130 3 13 14.15 'relative height' bmse001130 3 14 13.70 'relative height' bmse001130 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 96.2956 bmse001130 3 2 1 96.2404 bmse001130 3 3 1 94.4729 bmse001130 3 4 1 72.7548 bmse001130 3 5 1 71.0787 bmse001130 3 6 1 68.9398 bmse001130 3 7 1 68.5676 bmse001130 3 8 1 64.4348 bmse001130 3 9 1 62.7781 bmse001130 3 10 1 61.4349 bmse001130 3 11 1 44.1708 bmse001130 3 12 1 33.7470 bmse001130 3 13 1 33.2918 bmse001130 3 14 1 22.3576 bmse001130 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 17 96.2956 1 8 1 1 1 BMET001130 C13 bmse001130 3 11 1 20 44.1708 1 11 1 1 1 BMET001130 C4 bmse001130 3 14 1 23 22.3576 1 14 1 1 1 BMET001130 C1 bmse001130 3 2 1 18 96.2404 1 9 1 1 1 BMET001130 C6 bmse001130 3 3 1 16 94.4729 1 7 1 1 1 BMET001130 C14 bmse001130 3 5 1 19 71.0787 1 10 1 1 1 BMET001130 C5 bmse001130 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 bmse001130 _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 bmse001130 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 bmse001130 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001130 4 2 bmse001130 4 3 bmse001130 4 4 bmse001130 4 5 bmse001130 4 6 bmse001130 4 7 bmse001130 4 8 bmse001130 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 15.00 'relative height' bmse001130 4 2 14.29 'relative height' bmse001130 4 3 10.95 'relative height' bmse001130 4 4 12.24 'relative height' bmse001130 4 5 11.79 'relative height' bmse001130 4 6 12.79 'relative height' bmse001130 4 7 12.98 'relative height' bmse001130 4 8 12.36 'relative height' bmse001130 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 96.3024 bmse001130 4 2 1 72.7585 bmse001130 4 3 1 71.0859 bmse001130 4 4 1 68.9442 bmse001130 4 5 1 68.5727 bmse001130 4 6 1 64.4399 bmse001130 4 7 1 62.7781 bmse001130 4 8 1 61.4406 bmse001130 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 bmse001130 _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 bmse001130 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 bmse001130 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001130 5 2 bmse001130 5 3 bmse001130 5 4 bmse001130 5 5 bmse001130 5 6 bmse001130 5 7 bmse001130 5 8 bmse001130 5 9 bmse001130 5 10 bmse001130 5 11 bmse001130 5 12 bmse001130 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 9.78 'relative height' bmse001130 5 2 9.54 'relative height' bmse001130 5 3 7.23 'relative height' bmse001130 5 4 8.49 'relative height' bmse001130 5 5 7.34 'relative height' bmse001130 5 6 7.95 'relative height' bmse001130 5 7 8.13 'relative height' bmse001130 5 8 7.60 'relative height' bmse001130 5 9 -5.68 'relative height' bmse001130 5 10 13.83 'relative height' bmse001130 5 11 15.00 'relative height' bmse001130 5 12 7.56 'relative height' bmse001130 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 96.3031 bmse001130 5 2 1 72.7589 bmse001130 5 3 1 71.0863 bmse001130 5 4 1 68.9445 bmse001130 5 5 1 68.5728 bmse001130 5 6 1 64.4400 bmse001130 5 7 1 62.7781 bmse001130 5 8 1 61.4405 bmse001130 5 9 1 44.1770 bmse001130 5 10 1 33.7501 bmse001130 5 11 1 33.2950 bmse001130 5 12 1 22.3621 bmse001130 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 bmse001130 _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 bmse001130 6 2 H 1 'Full H' 12.99 ppm bmse001130 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 bmse001130 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001130 6 2 bmse001130 6 3 bmse001130 6 4 bmse001130 6 5 bmse001130 6 6 bmse001130 6 7 bmse001130 6 8 bmse001130 6 9 bmse001130 6 10 bmse001130 6 11 bmse001130 6 12 bmse001130 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 181357.89 'absolute height' bmse001130 6 2 108307.44 'absolute height' bmse001130 6 3 120209.83 'absolute height' bmse001130 6 4 90399.68 'absolute height' bmse001130 6 5 125337.99 'absolute height' bmse001130 6 6 140193.64 'absolute height' bmse001130 6 7 186741.01 'absolute height' bmse001130 6 8 126432.37 'absolute height' bmse001130 6 9 199513.77 'absolute height' bmse001130 6 10 557927.13 'absolute height' bmse001130 6 11 447283.19 'absolute height' bmse001130 6 12 424101.32 'absolute height' bmse001130 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 96.3538 bmse001130 6 1 2 4.8483 bmse001130 6 2 1 72.8039 bmse001130 6 2 2 4.0131 bmse001130 6 3 1 71.2336 bmse001130 6 3 2 3.9780 bmse001130 6 4 1 69.0811 bmse001130 6 4 2 3.9768 bmse001130 6 5 1 68.6615 bmse001130 6 5 2 4.3231 bmse001130 6 6 1 64.4753 bmse001130 6 6 2 3.2033 bmse001130 6 7 1 62.8138 bmse001130 6 7 2 4.7370 bmse001130 6 8 1 61.5215 bmse001130 6 8 2 3.4237 bmse001130 6 9 1 44.2440 bmse001130 6 9 2 1.8500 bmse001130 6 10 1 33.7055 bmse001130 6 10 2 2.8064 bmse001130 6 11 1 33.2728 bmse001130 6 11 2 2.7806 bmse001130 6 12 1 22.3082 bmse001130 6 12 2 1.2448 bmse001130 6 stop_ save_