data_bmse001126 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001126 _Entry.Title ; Puromycin dihydrochloride from Streptomyces alboniger ; _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/BMSE001126 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. . . bmse001126 2 Lawrence Clos L. J. II bmse001126 3 Christopher Stancic C. . . bmse001126 4 Mark Anderson M. E. . bmse001126 5 John Markley J. L. . bmse001126 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 bmse001126 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001126 spectral_peak_list 5 bmse001126 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 20 bmse001126 '1H chemical shifts' 18 bmse001126 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 . bmse001126 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001126 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001126 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001126 _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. bmse001126 1 2 Tanya Barrett T. . bmse001126 1 3 Dennis Benson D. A. bmse001126 1 4 Stephen Bryant S. H. bmse001126 1 5 Kathi Canese K. . bmse001126 1 6 Vyacheslav Chetvenin V. . bmse001126 1 7 Deanna Church D. M. bmse001126 1 8 Michael DiCuccio M. . bmse001126 1 9 Ron Edgar R. . bmse001126 1 10 Scott Federhen S. . bmse001126 1 11 Lewis Geer L. Y. bmse001126 1 13 Yuri Kapustin Y. . bmse001126 1 14 Oleg Khovayko O. . bmse001126 1 15 David Landsman D. . bmse001126 1 16 David Lipman D. J. bmse001126 1 17 Thomas Madden T. L. bmse001126 1 18 Donna Maglott D. R. bmse001126 1 19 James Ostell J. . bmse001126 1 20 Vadim Miller V. . bmse001126 1 21 Kim Pruitt K. D. bmse001126 1 22 Gregory Schuler G. D. bmse001126 1 23 Edwin Sequeira E. . bmse001126 1 24 Steven Sherry S. T. bmse001126 1 25 Karl Sirotkin K. . bmse001126 1 26 Alexandre Souvorov A. . bmse001126 1 27 Grigory Starchenko G. . bmse001126 1 28 Roman Tatusov R. L. bmse001126 1 29 Tatiana Tatusova T. A. bmse001126 1 30 Lukas Wagner L. . bmse001126 1 31 Eugene Yaschenko E. . bmse001126 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001126 _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 bmse001126 2 2 M Jofre M. F. . bmse001126 2 3 James Ellinger J. J. . bmse001126 2 4 William Westler W. M. . bmse001126 2 5 John Markley J. L. . bmse001126 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001126 _Assembly.ID 1 _Assembly.Name 'Puromycin dihydrochloride from Streptomyces alboniger' _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 'Puromycin dihydrochloride from Streptomyces alboniger' 1 $entity_1 yes native no no bmse001126 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 BMET001126 Cl64 Cl bmse001126 1 2 1 1 1 1 BMET001126 Cl66 Cl bmse001126 1 3 1 1 1 1 BMET001126 O34 O bmse001126 1 4 1 1 1 1 BMET001126 O31 O bmse001126 1 5 1 1 1 1 BMET001126 O30 O bmse001126 1 6 1 1 1 1 BMET001126 O32 O bmse001126 1 7 1 1 1 1 BMET001126 O33 O bmse001126 1 8 1 1 1 1 BMET001126 N29 N bmse001126 1 9 1 1 1 1 BMET001126 N27 N bmse001126 1 10 1 1 1 1 BMET001126 N26 N bmse001126 1 11 1 1 1 1 BMET001126 N25 N bmse001126 1 12 1 1 1 1 BMET001126 N23 N bmse001126 1 13 1 1 1 1 BMET001126 N28 N bmse001126 1 14 1 1 1 1 BMET001126 N24 N bmse001126 1 15 1 1 1 1 BMET001126 C16 C bmse001126 1 16 1 1 1 1 BMET001126 C18 C bmse001126 1 17 1 1 1 1 BMET001126 C15 C bmse001126 1 18 1 1 1 1 BMET001126 C22 C bmse001126 1 19 1 1 1 1 BMET001126 C9 C bmse001126 1 20 1 1 1 1 BMET001126 C20 C bmse001126 1 21 1 1 1 1 BMET001126 C21 C bmse001126 1 22 1 1 1 1 BMET001126 C11 C bmse001126 1 23 1 1 1 1 BMET001126 C14 C bmse001126 1 24 1 1 1 1 BMET001126 C17 C bmse001126 1 25 1 1 1 1 BMET001126 C8 C bmse001126 1 26 1 1 1 1 BMET001126 C19 C bmse001126 1 27 1 1 1 1 BMET001126 C12 C bmse001126 1 28 1 1 1 1 BMET001126 C10 C bmse001126 1 29 1 1 1 1 BMET001126 C4 C bmse001126 1 30 1 1 1 1 BMET001126 C5 C bmse001126 1 31 1 1 1 1 BMET001126 C1 C bmse001126 1 32 1 1 1 1 BMET001126 C2 C bmse001126 1 33 1 1 1 1 BMET001126 C6 C bmse001126 1 34 1 1 1 1 BMET001126 C7 C bmse001126 1 35 1 1 1 1 BMET001126 C13 C bmse001126 1 36 1 1 1 1 BMET001126 C3 C bmse001126 1 37 1 1 1 1 BMET001126 H65 H bmse001126 1 38 1 1 1 1 BMET001126 H67 H bmse001126 1 39 1 1 1 1 BMET001126 H63 H bmse001126 1 40 1 1 1 1 BMET001126 H62 H bmse001126 1 41 1 1 1 1 BMET001126 H61 H bmse001126 1 42 1 1 1 1 BMET001126 H59 H bmse001126 1 43 1 1 1 1 BMET001126 H60 H bmse001126 1 44 1 1 1 1 BMET001126 H56 H bmse001126 1 45 1 1 1 1 BMET001126 H57 H bmse001126 1 46 1 1 1 1 BMET001126 H55 H bmse001126 1 47 1 1 1 1 BMET001126 H58 H bmse001126 1 48 1 1 1 1 BMET001126 H50 H bmse001126 1 49 1 1 1 1 BMET001126 H51 H bmse001126 1 50 1 1 1 1 BMET001126 H53 H bmse001126 1 51 1 1 1 1 BMET001126 H54 H bmse001126 1 52 1 1 1 1 BMET001126 H48 H bmse001126 1 53 1 1 1 1 BMET001126 H49 H bmse001126 1 54 1 1 1 1 BMET001126 H52 H bmse001126 1 55 1 1 1 1 BMET001126 H44 H bmse001126 1 56 1 1 1 1 BMET001126 H45 H bmse001126 1 57 1 1 1 1 BMET001126 H35 H bmse001126 1 58 1 1 1 1 BMET001126 H37 H bmse001126 1 59 1 1 1 1 BMET001126 H36 H bmse001126 1 60 1 1 1 1 BMET001126 H39 H bmse001126 1 61 1 1 1 1 BMET001126 H38 H bmse001126 1 62 1 1 1 1 BMET001126 H40 H bmse001126 1 63 1 1 1 1 BMET001126 H46 H bmse001126 1 64 1 1 1 1 BMET001126 H47 H bmse001126 1 65 1 1 1 1 BMET001126 H41 H bmse001126 1 66 1 1 1 1 BMET001126 H42 H bmse001126 1 67 1 1 1 1 BMET001126 H43 H bmse001126 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001126 _Entity.ID 1 _Entity.Name 'Puromycin dihydrochloride from Streptomyces alboniger' _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 BMET001126 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 544.431439999998 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 BMET001126 $chem_comp_1 bmse001126 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 bmse001126 _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 bmse001126 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 bmse001126 _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' bmse001126 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 bmse001126 _Chem_comp.ID BMET001126 _Chem_comp.Provenance BMRB _Chem_comp.Name 'Puromycin dihydrochloride from Streptomyces alboniger' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001126 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 67 _Chem_comp.Number_atoms_nh 36 _Chem_comp.InChI_code InChI=1S/C22H29N7O5.2ClH/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12;;/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32);2*1H/t14-,15+,16+,18+,22+;;/m0../s1 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula C22H31Cl2N7O5 _Chem_comp.Formula_weight 544.431439999998 _Chem_comp.Formula_mono_iso_wt_nat 543.176372487001 _Chem_comp.Formula_mono_iso_wt_13C 565.250178923001 _Chem_comp.Formula_mono_iso_wt_15N 550.155616738001 _Chem_comp.Formula_mono_iso_wt_13C_15N 572.229423174001 _Chem_comp.Image_file_name bmse001126.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001126.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 'Puromycin dihydrochloride from Streptomyces alboniger' name bmse001126 BMET001126 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 CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CC4=CC=C(C=C4)OC)N)O.Cl.Cl SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001126 BMET001126 CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)OC)N)O.Cl.Cl SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001126 BMET001126 COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1.Cl.Cl SMILES_CANONICAL RDKit 2015.09.2 bmse001126 BMET001126 COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1.Cl.Cl SMILES_ISOMERIC RDKit 2015.09.2 bmse001126 BMET001126 Cl.Cl.O1C(CO)C(NC(=O)C(N)Cc2ccc(OC)cc2)C(O)C1n1c2ncnc(N(C)C)c2nc1 SMILES RDKit 2015.09.2 bmse001126 BMET001126 ; InChI=1S/C22H29N7O5.2ClH/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12;;/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32);2*1H/t14-,15+,16+,18+,22+;;/m0../s1 ; INCHI OpenBabel 2.3.2 bmse001126 BMET001126 ; InChI=1S/C22H29N7O5.2ClH/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12;;/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32);2*1H/t14-,15+,16+,18+,22+;;/m0../s1 ; INCHI PUBCHEM_IUPAC na bmse001126 BMET001126 ; InChI=1S/C22H29N7O5.2ClH/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12;;/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32);2*1H/t14-,15+,16+,18+,22+;;/m0../s1 ; INCHI RDKit 2015.09.2 bmse001126 BMET001126 MKSVFGKWZLUTTO-FZFAUISWSA-N INCHI_KEY OpenBabel 2.3.2 bmse001126 BMET001126 MKSVFGKWZLUTTO-FZFAUISWSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001126 BMET001126 MKSVFGKWZLUTTO-FZFAUISWSA-N INCHI_KEY RDKit 2015.09.2 bmse001126 BMET001126 OC[C@H]1O[C@H]([C@@H]([C@@H]1NC(=O)[C@H](Cc1ccc(cc1)OC)N)O)n1cnc2c1ncnc2N(C)C.Cl.Cl SMILES OpenBabel 2.3.2 bmse001126 BMET001126 OC[C@H]1O[C@H]([C@@H]([C@@H]1NC(=O)[C@H](Cc1ccc(cc1)OC)N)O)n1cnc2c1ncnc2N(C)C.Cl.Cl SMILES_CANONICAL OpenBabel 2.3.2 bmse001126 BMET001126 InChI=1S/C22H29N7O5.2ClH/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12;;/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32);2*1H/t14-,15+,16+,18+,22+;;/m0../s1 INCHI ALATIS 1.0 bmse001126 BMET001126 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-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9-purinyl]-4-hydroxy-2-(hydroxymethyl)-3-oxolanyl]-3-(4-methoxyphenyl)propanamide;dihydrochloride ; PUBCHEM_IUPAC_CAS_NAME na na bmse001126 BMET001126 ; (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;dihydrochloride ; PUBCHEM_IUPAC_NAME na na bmse001126 BMET001126 ; (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]-3-(4-methoxyphenyl)propanamide;dihydrochloride ; PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001126 BMET001126 ; (2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-methylol-tetrahydrofuran-3-yl]-3-(4-methoxyphenyl)propionamide;dihydrochloride ; PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001126 BMET001126 ; (2S)-2-azanyl-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-3-(4-methoxyphenyl)propanamide;dihydrochloride ; PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001126 BMET001126 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 Cl64 Cl N 0 no 11.6464 5.1103 1 bmse001126 BMET001126 Cl66 Cl N 0 no 11.6464 7.6087 2 bmse001126 BMET001126 O34 O N 0 no 2.9395 5.6022 3 bmse001126 BMET001126 O31 O N 0 no 5.2855 4.5104 4 bmse001126 BMET001126 O30 O N 0 no 2.2435 7.5714 5 bmse001126 BMET001126 O32 O N 0 no 4.2736 8.089 6 bmse001126 BMET001126 O33 O N 0 no 9.1338 11.6073 7 bmse001126 BMET001126 N29 N N 0 yes 3.2152 3.8417 8 bmse001126 BMET001126 N27 N N 0 no 5.2892 6.6859 9 bmse001126 BMET001126 N26 N N 0 yes 3.2152 2.2322 10 bmse001126 BMET001126 N25 N N 0 yes 1.403 4.0369 11 bmse001126 BMET001126 N23 N N 0 no 6.9093 7.8587 12 bmse001126 BMET001126 N28 N N 0 no 1.403 1.0369 13 bmse001126 BMET001126 N24 N N 0 yes 0.5369 2.5369 14 bmse001126 BMET001126 C16 C S 0 no 4.4792 6.0996 15 bmse001126 BMET001126 C18 C R 0 no 4.4775 5.0996 16 bmse001126 BMET001126 C15 C S 0 no 3.5287 6.4102 17 bmse001126 BMET001126 C22 C R 0 no 3.5259 4.7922 18 bmse001126 BMET001126 C9 C N 0 no 3.2213 7.3618 19 bmse001126 BMET001126 C20 C N 0 yes 2.269 3.5369 20 bmse001126 BMET001126 C21 C N 0 no 5.1864 7.6806 21 bmse001126 BMET001126 C11 C N 0 yes 3.7988 3.0369 22 bmse001126 BMET001126 C14 C S 0 no 5.9964 8.267 23 bmse001126 BMET001126 C17 C N 0 yes 2.269 2.5369 24 bmse001126 BMET001126 C8 C N 0 no 5.8936 9.2617 25 bmse001126 BMET001126 C19 C N 0 yes 1.403 2.0369 26 bmse001126 BMET001126 C12 C N 0 yes 6.7037 9.8481 27 bmse001126 BMET001126 C10 C N 0 yes 0.5369 3.5369 28 bmse001126 BMET001126 C4 C N 0 yes 7.6165 9.4398 29 bmse001126 BMET001126 C5 C N 0 yes 6.6009 10.8428 30 bmse001126 BMET001126 C1 C N 0 no 0.5369 0.5369 31 bmse001126 BMET001126 C2 C N 0 no 2.269 0.5369 32 bmse001126 BMET001126 C6 C N 0 yes 8.4266 10.0262 33 bmse001126 BMET001126 C7 C N 0 yes 7.4109 11.4292 34 bmse001126 BMET001126 C13 C N 0 yes 8.3237 11.0209 35 bmse001126 BMET001126 C3 C N 0 no 9.031 12.602 36 bmse001126 BMET001126 H65 H N 0 no 4.3833 6.7121 37 bmse001126 BMET001126 H67 H N 0 no 5.0304 5.3801 38 bmse001126 BMET001126 H63 H N 0 no 2.9165 6.5083 39 bmse001126 BMET001126 H62 H N 0 no 2.9133 4.6963 40 bmse001126 BMET001126 H61 H N 0 no 5.8552 6.4328 41 bmse001126 BMET001126 H59 H N 0 no 3.8354 7.447 42 bmse001126 BMET001126 H60 H N 0 no 3.244 7.9814 43 bmse001126 BMET001126 H56 H N 0 no 5.8523 4.7616 44 bmse001126 BMET001126 H57 H N 0 no 4.4188 3.0369 45 bmse001126 BMET001126 H55 H N 0 no 6.4987 8.6306 46 bmse001126 BMET001126 H58 H N 0 no 2.0529 8.1614 47 bmse001126 BMET001126 H50 H N 0 no 5.6228 9.8194 48 bmse001126 BMET001126 H51 H N 0 no 5.2974 9.0919 49 bmse001126 BMET001126 H53 H N 0 no 6.973 7.242 50 bmse001126 BMET001126 H54 H N 0 no 7.4115 8.2223 51 bmse001126 BMET001126 H48 H N 0 no 0.0 3.8469 52 bmse001126 BMET001126 H49 H N 0 no 7.6802 8.8231 53 bmse001126 BMET001126 H52 H N 0 no 6.0349 11.096 54 bmse001126 BMET001126 H44 H N 0 no 0.2269 1.0739 55 bmse001126 BMET001126 H45 H N 0 no 0.0 0.2269 56 bmse001126 BMET001126 H35 H N 0 no 1.959 0.0 57 bmse001126 BMET001126 H37 H N 0 no 2.8059 0.2269 58 bmse001126 BMET001126 H36 H N 0 no 2.579 1.0739 59 bmse001126 BMET001126 H39 H N 0 no 0.8469 0.0 60 bmse001126 BMET001126 H38 H N 0 no 8.9925 9.773 61 bmse001126 BMET001126 H40 H N 0 no 7.3472 12.0459 62 bmse001126 BMET001126 H46 H N 0 no 9.6477 12.6657 63 bmse001126 BMET001126 H47 H N 0 no 8.9672 13.2187 64 bmse001126 BMET001126 H41 H N 0 no 8.4142 12.5382 65 bmse001126 BMET001126 H42 H N 0 no 12.6464 5.1103 66 bmse001126 BMET001126 H43 H N 0 no 12.6464 7.6087 67 bmse001126 BMET001126 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 Cl64 H42 no N 1 bmse001126 BMET001126 2 covalent SING Cl66 H43 no N 2 bmse001126 BMET001126 3 covalent SING O34 C15 no N 3 bmse001126 BMET001126 4 covalent SING O34 C22 no N 4 bmse001126 BMET001126 5 covalent SING C18 O31 no N 5 bmse001126 BMET001126 6 covalent SING O31 H56 no N 6 bmse001126 BMET001126 7 covalent SING O30 C9 no N 7 bmse001126 BMET001126 8 covalent SING O30 H58 no N 8 bmse001126 BMET001126 9 carbonyl DOUB O32 C21 no N 9 bmse001126 BMET001126 10 covalent SING O33 C13 no N 10 bmse001126 BMET001126 11 covalent SING O33 C3 no N 11 bmse001126 BMET001126 12 covalent SING C22 N29 no N 12 bmse001126 BMET001126 13 covalent AROM N29 C20 yes N 13 bmse001126 BMET001126 14 covalent AROM N29 C11 yes N 14 bmse001126 BMET001126 15 covalent SING C16 N27 no N 15 bmse001126 BMET001126 16 amide SING N27 C21 no N 16 bmse001126 BMET001126 17 covalent SING N27 H61 no N 17 bmse001126 BMET001126 18 covalent AROM N26 C11 yes N 18 bmse001126 BMET001126 19 covalent AROM N26 C17 yes N 19 bmse001126 BMET001126 20 covalent AROM N25 C20 yes N 20 bmse001126 BMET001126 21 covalent AROM N25 C10 yes N 21 bmse001126 BMET001126 22 covalent SING C14 N23 no N 22 bmse001126 BMET001126 23 covalent SING N23 H53 no N 23 bmse001126 BMET001126 24 covalent SING N23 H54 no N 24 bmse001126 BMET001126 25 covalent SING N28 C19 no N 25 bmse001126 BMET001126 26 covalent SING N28 C1 no N 26 bmse001126 BMET001126 27 covalent SING N28 C2 no N 27 bmse001126 BMET001126 28 covalent AROM N24 C19 yes N 28 bmse001126 BMET001126 29 covalent AROM N24 C10 yes N 29 bmse001126 BMET001126 30 covalent SING C16 C18 no N 30 bmse001126 BMET001126 31 covalent SING C16 C15 no N 31 bmse001126 BMET001126 32 covalent SING C16 H65 no N 32 bmse001126 BMET001126 33 covalent SING C18 C22 no N 33 bmse001126 BMET001126 34 covalent SING C18 H67 no N 34 bmse001126 BMET001126 35 covalent SING C15 C9 no N 35 bmse001126 BMET001126 36 covalent SING C15 H63 no N 36 bmse001126 BMET001126 37 covalent SING C22 H62 no N 37 bmse001126 BMET001126 38 covalent SING C9 H59 no N 38 bmse001126 BMET001126 39 covalent SING C9 H60 no N 39 bmse001126 BMET001126 40 covalent AROM C20 C17 yes N 40 bmse001126 BMET001126 41 covalent SING C21 C14 no N 41 bmse001126 BMET001126 42 covalent SING C11 H57 no N 42 bmse001126 BMET001126 43 covalent SING C14 C8 no N 43 bmse001126 BMET001126 44 covalent SING C14 H55 no N 44 bmse001126 BMET001126 45 covalent AROM C17 C19 yes N 45 bmse001126 BMET001126 46 covalent SING C8 C12 no N 46 bmse001126 BMET001126 47 covalent SING C8 H50 no N 47 bmse001126 BMET001126 48 covalent SING C8 H51 no N 48 bmse001126 BMET001126 49 covalent AROM C12 C4 yes N 49 bmse001126 BMET001126 50 covalent AROM C12 C5 yes N 50 bmse001126 BMET001126 51 covalent SING C10 H48 no N 51 bmse001126 BMET001126 52 covalent AROM C4 C6 yes N 52 bmse001126 BMET001126 53 covalent SING C4 H49 no N 53 bmse001126 BMET001126 54 covalent AROM C5 C7 yes N 54 bmse001126 BMET001126 55 covalent SING C5 H52 no N 55 bmse001126 BMET001126 56 covalent SING C1 H44 no N 56 bmse001126 BMET001126 57 covalent SING C1 H45 no N 57 bmse001126 BMET001126 58 covalent SING C1 H39 no N 58 bmse001126 BMET001126 59 covalent SING C2 H35 no N 59 bmse001126 BMET001126 60 covalent SING C2 H37 no N 60 bmse001126 BMET001126 61 covalent SING C2 H36 no N 61 bmse001126 BMET001126 62 covalent AROM C6 C13 yes N 62 bmse001126 BMET001126 63 covalent SING C6 H38 no N 63 bmse001126 BMET001126 64 covalent AROM C7 C13 yes N 64 bmse001126 BMET001126 65 covalent SING C7 H40 no N 65 bmse001126 BMET001126 66 covalent SING C3 H46 no N 66 bmse001126 BMET001126 67 covalent SING C3 H47 no N 67 bmse001126 BMET001126 68 covalent SING C3 H41 no N 68 bmse001126 BMET001126 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_01050 . bmse001126 BMET001126 yes PubChem 443311 cid bmse001126 BMET001126 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 bmse001126 BMET001126 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001126 _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 'Puromycin dihydrochloride from Streptomyces alboniger' 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 'Puromycin dihydrochloride from Streptomyces alboniger' 'P8833 Sigma' bmse001126 1 2 DMSO . . . . . solvent 100.0 % . . . bmse001126 1 3 TMS . . . . . reference 0.05 % . . . bmse001126 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 bmse001126 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pressure 1 . atm bmse001126 1 temperature 298 0.1 K bmse001126 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001126 _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 bmse001126 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001126 1 'data analysis' bmse001126 1 'peak picking' bmse001126 1 processing bmse001126 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001126 _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/ bmse001126 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001126 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001126 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 bmse001126 _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 bmse001126 _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 bmse001126 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001126 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001126 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001126 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001126 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001126 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001126 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001126 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001126 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001126 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' bmse001126 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001126 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001126 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001126 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001126 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001126 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001126 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001126 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001126 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001126 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001126 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001126 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001126 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001126 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001126 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001126 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001126 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001126 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001126 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001126 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001126 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001126 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001126 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001126 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 bmse001126 _Chem_shift_reference.ID 1 loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl carbons' ppm 0.0 internal direct 1.0 bmse001126 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001126 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 bmse001126 _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 bmse001126 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001126 1 3 '1D 13C' 1 $sample_1 bmse001126 1 4 '1D DEPT90' 1 $sample_1 bmse001126 1 5 '1D DEPT135' 1 $sample_1 bmse001126 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001126 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001126 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001126 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001126 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 bmse001126 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 BMET001126 C16 C 13 50.1741 1 bmse001126 1 2 16 1 1 1 BMET001126 C18 C 13 73.4658 1 bmse001126 1 3 17 1 1 1 BMET001126 C15 C 13 82.4544 1 bmse001126 1 4 18 1 1 1 BMET001126 C22 C 13 89.3544 1 bmse001126 1 5 19 1 1 1 BMET001126 C9 C 13 59.9866 1 bmse001126 1 6 20 1 1 1 BMET001126 C20 C 13 148.4 1 bmse001126 1 7 21 1 1 1 BMET001126 C21 C 13 168.2832 1 bmse001126 1 8 22 1 1 1 BMET001126 C11 C 13 139.1288 1 bmse001126 1 9 23 1 1 1 BMET001126 C14 C 13 53.6621 1 bmse001126 1 10 24 1 1 1 BMET001126 C17 C 13 151.3 1 bmse001126 1 11 25 1 1 1 BMET001126 C8 C 13 35.999 1 bmse001126 1 12 26 1 1 1 BMET001126 C19 C 13 119.328 1 bmse001126 1 13 27 1 1 1 BMET001126 C12 C 13 126.6593 1 bmse001126 1 14 28 1 1 1 BMET001126 C10 C 13 148.3014 1 bmse001126 1 15 29 1 1 1 BMET001126 C4 C 13 130.2957 1 bmse001126 1 16 30 1 1 1 BMET001126 C5 C 13 130.2957 1 bmse001126 1 17 33 1 1 1 BMET001126 C6 C 13 113.7887 1 bmse001126 1 18 34 1 1 1 BMET001126 C7 C 13 113.7887 1 bmse001126 1 19 35 1 1 1 BMET001126 C13 C 13 158.2729 1 bmse001126 1 20 36 1 1 1 BMET001126 C3 C 13 54.927 1 bmse001126 1 21 37 1 1 1 BMET001126 H65 H 1 4.4218 1 bmse001126 1 22 38 1 1 1 BMET001126 H67 H 1 4.4749 1 bmse001126 1 23 39 1 1 1 BMET001126 H63 H 1 3.9073 1 bmse001126 1 24 40 1 1 1 BMET001126 H62 H 1 6.0285 1 bmse001126 1 25 42 1 1 1 BMET001126 H59 H 1 3.3634 2 bmse001126 1 26 43 1 1 1 BMET001126 H60 H 1 3.6471 2 bmse001126 1 27 45 1 1 1 BMET001126 H57 H 1 8.6461 1 bmse001126 1 28 46 1 1 1 BMET001126 H55 H 1 4.0328 1 bmse001126 1 29 48 1 1 1 BMET001126 H50 H 1 2.9779 1 bmse001126 1 30 49 1 1 1 BMET001126 H51 H 1 2.9779 1 bmse001126 1 31 52 1 1 1 BMET001126 H48 H 1 8.3634 1 bmse001126 1 32 53 1 1 1 BMET001126 H49 H 1 7.1739 1 bmse001126 1 33 54 1 1 1 BMET001126 H52 H 1 7.1739 1 bmse001126 1 34 61 1 1 1 BMET001126 H38 H 1 6.897 1 bmse001126 1 35 62 1 1 1 BMET001126 H40 H 1 6.897 1 bmse001126 1 36 63 1 1 1 BMET001126 H46 H 1 3.7332 1 bmse001126 1 37 64 1 1 1 BMET001126 H47 H 1 3.7332 1 bmse001126 1 38 65 1 1 1 BMET001126 H41 H 1 3.7332 1 bmse001126 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 bmse001126 _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 bmse001126 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 bmse001126 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001126 1 2 bmse001126 1 3 bmse001126 1 4 bmse001126 1 5 bmse001126 1 6 bmse001126 1 7 bmse001126 1 8 bmse001126 1 9 bmse001126 1 10 bmse001126 1 11 bmse001126 1 12 bmse001126 1 13 bmse001126 1 14 bmse001126 1 15 bmse001126 1 16 bmse001126 1 17 bmse001126 1 18 bmse001126 1 19 bmse001126 1 20 bmse001126 1 21 bmse001126 1 22 bmse001126 1 23 bmse001126 1 24 bmse001126 1 25 bmse001126 1 26 bmse001126 1 27 bmse001126 1 28 bmse001126 1 29 bmse001126 1 30 bmse001126 1 31 bmse001126 1 32 bmse001126 1 33 bmse001126 1 34 bmse001126 1 35 bmse001126 1 36 bmse001126 1 37 bmse001126 1 38 bmse001126 1 39 bmse001126 1 40 bmse001126 1 41 bmse001126 1 42 bmse001126 1 43 bmse001126 1 44 bmse001126 1 45 bmse001126 1 46 bmse001126 1 47 bmse001126 1 48 bmse001126 1 49 bmse001126 1 50 bmse001126 1 51 bmse001126 1 52 bmse001126 1 53 bmse001126 1 54 bmse001126 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 0.99 'relative height' bmse001126 1 2 1.13 'relative height' bmse001126 1 3 1.58 'relative height' bmse001126 1 4 1.49 'relative height' bmse001126 1 5 1.47 'relative height' bmse001126 1 6 2.27 'relative height' bmse001126 1 7 2.55 'relative height' bmse001126 1 8 2.86 'relative height' bmse001126 1 9 3.07 'relative height' bmse001126 1 10 2.74 'relative height' bmse001126 1 11 0.25 'relative height' bmse001126 1 12 1.79 'relative height' bmse001126 1 13 1.79 'relative height' bmse001126 1 14 0.51 'relative height' bmse001126 1 15 0.51 'relative height' bmse001126 1 16 0.72 'relative height' bmse001126 1 17 0.75 'relative height' bmse001126 1 18 0.36 'relative height' bmse001126 1 19 0.67 'relative height' bmse001126 1 20 0.51 'relative height' bmse001126 1 21 0.37 'relative height' bmse001126 1 22 0.28 'relative height' bmse001126 1 23 0.24 'relative height' bmse001126 1 24 0.49 'relative height' bmse001126 1 25 0.52 'relative height' bmse001126 1 26 0.28 'relative height' bmse001126 1 27 0.43 'relative height' bmse001126 1 28 0.65 'relative height' bmse001126 1 29 0.49 'relative height' bmse001126 1 30 0.49 'relative height' bmse001126 1 31 0.64 'relative height' bmse001126 1 32 0.44 'relative height' bmse001126 1 33 15.00 'relative height' bmse001126 1 34 0.20 'relative height' bmse001126 1 35 0.71 'relative height' bmse001126 1 36 0.78 'relative height' bmse001126 1 37 0.93 'relative height' bmse001126 1 38 0.83 'relative height' bmse001126 1 39 0.74 'relative height' bmse001126 1 40 0.83 'relative height' bmse001126 1 41 0.78 'relative height' bmse001126 1 42 0.70 'relative height' bmse001126 1 43 0.27 'relative height' bmse001126 1 44 0.29 'relative height' bmse001126 1 45 0.80 'relative height' bmse001126 1 46 0.94 'relative height' bmse001126 1 47 0.96 'relative height' bmse001126 1 48 0.83 'relative height' bmse001126 1 49 0.33 'relative height' bmse001126 1 50 0.27 'relative height' bmse001126 1 51 1.51 'relative height' bmse001126 1 52 2.04 'relative height' bmse001126 1 53 1.46 'relative height' bmse001126 1 54 0.70 'relative height' bmse001126 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 8.6799 bmse001126 1 2 1 8.6640 bmse001126 1 3 1 8.6536 bmse001126 1 4 1 8.4040 bmse001126 1 5 1 8.3958 bmse001126 1 6 1 8.3716 bmse001126 1 7 1 7.1881 bmse001126 1 8 1 7.1708 bmse001126 1 9 1 6.9066 bmse001126 1 10 1 6.8894 bmse001126 1 11 1 6.8838 bmse001126 1 12 1 6.0331 bmse001126 1 13 1 6.0285 bmse001126 1 14 1 4.4856 bmse001126 1 15 1 4.4809 bmse001126 1 16 1 4.4749 bmse001126 1 17 1 4.4702 bmse001126 1 18 1 4.4427 bmse001126 1 19 1 4.4267 bmse001126 1 20 1 4.4158 bmse001126 1 21 1 4.4107 bmse001126 1 22 1 4.3997 bmse001126 1 23 1 4.0548 bmse001126 1 24 1 4.0420 bmse001126 1 25 1 4.0307 bmse001126 1 26 1 4.0177 bmse001126 1 27 1 3.9254 bmse001126 1 28 1 3.9194 bmse001126 1 29 1 3.9136 bmse001126 1 30 1 3.9093 bmse001126 1 31 1 3.9035 bmse001126 1 32 1 3.8974 bmse001126 1 33 1 3.7384 bmse001126 1 34 1 3.7147 bmse001126 1 35 1 3.6585 bmse001126 1 36 1 3.6543 bmse001126 1 37 1 3.6339 bmse001126 1 38 1 3.6299 bmse001126 1 39 1 3.3851 bmse001126 1 40 1 3.3776 bmse001126 1 41 1 3.3603 bmse001126 1 42 1 3.3530 bmse001126 1 43 1 3.0234 bmse001126 1 44 1 3.0087 bmse001126 1 45 1 2.9957 bmse001126 1 46 1 2.9804 bmse001126 1 47 1 2.9770 bmse001126 1 48 1 2.9620 bmse001126 1 49 1 2.9487 bmse001126 1 50 1 2.9345 bmse001126 1 51 1 2.5116 bmse001126 1 52 1 2.5081 bmse001126 1 53 1 2.5047 bmse001126 1 54 1 2.0895 bmse001126 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 bmse001126 _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 bmse001126 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 bmse001126 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001126 3 2 bmse001126 3 3 bmse001126 3 4 bmse001126 3 5 bmse001126 3 6 bmse001126 3 7 bmse001126 3 8 bmse001126 3 9 bmse001126 3 10 bmse001126 3 11 bmse001126 3 12 bmse001126 3 13 bmse001126 3 14 bmse001126 3 15 bmse001126 3 16 bmse001126 3 17 bmse001126 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 0.23 'relative height' bmse001126 3 2 0.17 'relative height' bmse001126 3 3 0.07 'relative height' bmse001126 3 4 0.05 'relative height' bmse001126 3 5 0.40 'relative height' bmse001126 3 6 0.15 'relative height' bmse001126 3 7 0.14 'relative height' bmse001126 3 8 0.39 'relative height' bmse001126 3 9 0.18 'relative height' bmse001126 3 10 0.19 'relative height' bmse001126 3 11 0.16 'relative height' bmse001126 3 12 0.11 'relative height' bmse001126 3 13 0.42 'relative height' bmse001126 3 14 0.17 'relative height' bmse001126 3 15 0.17 'relative height' bmse001126 3 16 0.12 'relative height' bmse001126 3 17 0.03 'relative height' bmse001126 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 1 168.2832 bmse001126 3 2 1 158.2729 bmse001126 3 3 1 148.1665 bmse001126 3 4 1 138.8436 bmse001126 3 5 1 130.3974 bmse001126 3 6 1 126.6593 bmse001126 3 7 1 119.3280 bmse001126 3 8 1 113.7545 bmse001126 3 9 1 89.4424 bmse001126 3 10 1 82.4565 bmse001126 3 11 1 73.3266 bmse001126 3 12 1 59.9446 bmse001126 3 13 1 54.9445 bmse001126 3 14 1 53.5747 bmse001126 3 15 1 50.2058 bmse001126 3 16 1 35.8491 bmse001126 3 17 1 30.6064 bmse001126 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 bmse001126 _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 bmse001126 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 bmse001126 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001126 4 2 bmse001126 4 3 bmse001126 4 4 bmse001126 4 5 bmse001126 4 6 bmse001126 4 7 bmse001126 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' bmse001126 4 2 13.92 'relative height' bmse001126 4 3 6.45 'relative height' bmse001126 4 4 6.84 'relative height' bmse001126 4 5 6.49 'relative height' bmse001126 4 6 7.00 'relative height' bmse001126 4 7 6.62 'relative height' bmse001126 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 1 130.2904 bmse001126 4 2 1 113.6456 bmse001126 4 3 1 89.3331 bmse001126 4 4 1 82.3488 bmse001126 4 5 1 73.2172 bmse001126 4 6 1 53.4660 bmse001126 4 7 1 50.0973 bmse001126 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 bmse001126 _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 bmse001126 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 bmse001126 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001126 5 2 bmse001126 5 3 bmse001126 5 4 bmse001126 5 5 bmse001126 5 6 bmse001126 5 7 bmse001126 5 8 bmse001126 5 9 bmse001126 5 10 bmse001126 5 11 bmse001126 5 12 bmse001126 5 13 bmse001126 5 14 bmse001126 5 15 bmse001126 5 16 bmse001126 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 0.49 'relative height' bmse001126 5 2 9.58 'relative height' bmse001126 5 3 9.02 'relative height' bmse001126 5 4 4.21 'relative height' bmse001126 5 5 4.63 'relative height' bmse001126 5 6 4.25 'relative height' bmse001126 5 7 -3.08 'relative height' bmse001126 5 8 15.00 'relative height' bmse001126 5 9 4.60 'relative height' bmse001126 5 10 4.34 'relative height' bmse001126 5 11 0.48 'relative height' bmse001126 5 12 0.96 'relative height' bmse001126 5 13 1.51 'relative height' bmse001126 5 14 0.97 'relative height' bmse001126 5 15 0.51 'relative height' bmse001126 5 16 -3.40 'relative height' bmse001126 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 1 138.8435 bmse001126 5 2 1 130.3957 bmse001126 5 3 1 113.7509 bmse001126 5 4 1 89.4386 bmse001126 5 5 1 82.4544 bmse001126 5 6 1 73.3228 bmse001126 5 7 1 59.9413 bmse001126 5 8 1 54.9446 bmse001126 5 9 1 53.5717 bmse001126 5 10 1 50.2031 bmse001126 5 11 1 39.9456 bmse001126 5 12 1 39.7774 bmse001126 5 13 1 39.6093 bmse001126 5 14 1 39.4414 bmse001126 5 15 1 39.2758 bmse001126 5 16 1 35.8463 bmse001126 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 bmse001126 _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 bmse001126 6 2 H 1 'Full H' 12.99 ppm bmse001126 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 bmse001126 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001126 6 2 bmse001126 6 3 bmse001126 6 4 bmse001126 6 5 bmse001126 6 6 bmse001126 6 7 bmse001126 6 8 bmse001126 6 9 bmse001126 6 10 bmse001126 6 11 bmse001126 6 12 bmse001126 6 13 bmse001126 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 11545.34 'absolute height' bmse001126 6 2 7112.62 'absolute height' bmse001126 6 3 152626.03 'absolute height' bmse001126 6 4 168925.99 'absolute height' bmse001126 6 5 94385.20 'absolute height' bmse001126 6 6 78073.99 'absolute height' bmse001126 6 7 72490.76 'absolute height' bmse001126 6 8 58862.04 'absolute height' bmse001126 6 9 58376.25 'absolute height' bmse001126 6 10 286143.91 'absolute height' bmse001126 6 11 70015.57 'absolute height' bmse001126 6 12 66925.42 'absolute height' bmse001126 6 13 85553.38 'absolute height' bmse001126 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 1 139.1288 bmse001126 6 1 2 8.6461 bmse001126 6 2 1 148.3014 bmse001126 6 2 2 8.3634 bmse001126 6 3 1 130.2957 bmse001126 6 3 2 7.1739 bmse001126 6 4 1 113.7887 bmse001126 6 4 2 6.8970 bmse001126 6 5 1 89.3544 bmse001126 6 5 2 6.0285 bmse001126 6 6 1 82.5063 bmse001126 6 6 2 3.9073 bmse001126 6 7 1 73.4658 bmse001126 6 7 2 4.4749 bmse001126 6 8 1 59.9866 bmse001126 6 8 2 3.3634 bmse001126 6 9 1 59.9482 bmse001126 6 9 2 3.6471 bmse001126 6 10 1 54.9270 bmse001126 6 10 2 3.7332 bmse001126 6 11 1 53.6621 bmse001126 6 11 2 4.0328 bmse001126 6 12 1 50.1741 bmse001126 6 12 2 4.4218 bmse001126 6 13 1 35.9990 bmse001126 6 13 2 2.9779 bmse001126 6 stop_ save_