data_bmse001177 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001177 _Entry.Title ; Protoporphyrin IX ; _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/BMSE001177 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. . . bmse001177 2 Lawrence Clos L. J. II bmse001177 3 Christopher Stancic C. . . bmse001177 4 Mark Anderson M. E. . bmse001177 5 John Markley J. L. . bmse001177 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 bmse001177 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001177 spectral_peak_list 5 bmse001177 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 34 bmse001177 '1H chemical shifts' 30 bmse001177 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 . bmse001177 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001177 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001177 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001177 _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. bmse001177 1 2 Tanya Barrett T. . bmse001177 1 3 Dennis Benson D. A. bmse001177 1 4 Stephen Bryant S. H. bmse001177 1 5 Kathi Canese K. . bmse001177 1 6 Vyacheslav Chetvenin V. . bmse001177 1 7 Deanna Church D. M. bmse001177 1 8 Michael DiCuccio M. . bmse001177 1 9 Ron Edgar R. . bmse001177 1 10 Scott Federhen S. . bmse001177 1 11 Lewis Geer L. Y. bmse001177 1 13 Yuri Kapustin Y. . bmse001177 1 14 Oleg Khovayko O. . bmse001177 1 15 David Landsman D. . bmse001177 1 16 David Lipman D. J. bmse001177 1 17 Thomas Madden T. L. bmse001177 1 18 Donna Maglott D. R. bmse001177 1 19 James Ostell J. . bmse001177 1 20 Vadim Miller V. . bmse001177 1 21 Kim Pruitt K. D. bmse001177 1 22 Gregory Schuler G. D. bmse001177 1 23 Edwin Sequeira E. . bmse001177 1 24 Steven Sherry S. T. bmse001177 1 25 Karl Sirotkin K. . bmse001177 1 26 Alexandre Souvorov A. . bmse001177 1 27 Grigory Starchenko G. . bmse001177 1 28 Roman Tatusov R. L. bmse001177 1 29 Tatiana Tatusova T. A. bmse001177 1 30 Lukas Wagner L. . bmse001177 1 31 Eugene Yaschenko E. . bmse001177 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001177 _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 bmse001177 2 2 M Jofre M. F. . bmse001177 2 3 James Ellinger J. J. . bmse001177 2 4 William Westler W. M. . bmse001177 2 5 John Markley J. L. . bmse001177 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001177 _Assembly.ID 1 _Assembly.Name 'Protoporphyrin IX' _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 'Protoporphyrin IX' 1 $entity_1 yes native no no bmse001177 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 BMET001177 O39 O bmse001177 1 2 1 1 1 1 BMET001177 O41 O bmse001177 1 3 1 1 1 1 BMET001177 O40 O bmse001177 1 4 1 1 1 1 BMET001177 O42 O bmse001177 1 5 1 1 1 1 BMET001177 N35 N bmse001177 1 6 1 1 1 1 BMET001177 N36 N bmse001177 1 7 1 1 1 1 BMET001177 N37 N bmse001177 1 8 1 1 1 1 BMET001177 N38 N bmse001177 1 9 1 1 1 1 BMET001177 C23 C bmse001177 1 10 1 1 1 1 BMET001177 C24 C bmse001177 1 11 1 1 1 1 BMET001177 C31 C bmse001177 1 12 1 1 1 1 BMET001177 C19 C bmse001177 1 13 1 1 1 1 BMET001177 C32 C bmse001177 1 14 1 1 1 1 BMET001177 C20 C bmse001177 1 15 1 1 1 1 BMET001177 C26 C bmse001177 1 16 1 1 1 1 BMET001177 C28 C bmse001177 1 17 1 1 1 1 BMET001177 C25 C bmse001177 1 18 1 1 1 1 BMET001177 C27 C bmse001177 1 19 1 1 1 1 BMET001177 C30 C bmse001177 1 20 1 1 1 1 BMET001177 C29 C bmse001177 1 21 1 1 1 1 BMET001177 C9 C bmse001177 1 22 1 1 1 1 BMET001177 C10 C bmse001177 1 23 1 1 1 1 BMET001177 C16 C bmse001177 1 24 1 1 1 1 BMET001177 C17 C bmse001177 1 25 1 1 1 1 BMET001177 C18 C bmse001177 1 26 1 1 1 1 BMET001177 C21 C bmse001177 1 27 1 1 1 1 BMET001177 C22 C bmse001177 1 28 1 1 1 1 BMET001177 C13 C bmse001177 1 29 1 1 1 1 BMET001177 C15 C bmse001177 1 30 1 1 1 1 BMET001177 C14 C bmse001177 1 31 1 1 1 1 BMET001177 C5 C bmse001177 1 32 1 1 1 1 BMET001177 C11 C bmse001177 1 33 1 1 1 1 BMET001177 C12 C bmse001177 1 34 1 1 1 1 BMET001177 C6 C bmse001177 1 35 1 1 1 1 BMET001177 C3 C bmse001177 1 36 1 1 1 1 BMET001177 C4 C bmse001177 1 37 1 1 1 1 BMET001177 C7 C bmse001177 1 38 1 1 1 1 BMET001177 C8 C bmse001177 1 39 1 1 1 1 BMET001177 C33 C bmse001177 1 40 1 1 1 1 BMET001177 C34 C bmse001177 1 41 1 1 1 1 BMET001177 C1 C bmse001177 1 42 1 1 1 1 BMET001177 C2 C bmse001177 1 43 1 1 1 1 BMET001177 H75 H bmse001177 1 44 1 1 1 1 BMET001177 H76 H bmse001177 1 45 1 1 1 1 BMET001177 H73 H bmse001177 1 46 1 1 1 1 BMET001177 H74 H bmse001177 1 47 1 1 1 1 BMET001177 H61 H bmse001177 1 48 1 1 1 1 BMET001177 H62 H bmse001177 1 49 1 1 1 1 BMET001177 H63 H bmse001177 1 50 1 1 1 1 BMET001177 H64 H bmse001177 1 51 1 1 1 1 BMET001177 H72 H bmse001177 1 52 1 1 1 1 BMET001177 H69 H bmse001177 1 53 1 1 1 1 BMET001177 H71 H bmse001177 1 54 1 1 1 1 BMET001177 H70 H bmse001177 1 55 1 1 1 1 BMET001177 H55 H bmse001177 1 56 1 1 1 1 BMET001177 H53 H bmse001177 1 57 1 1 1 1 BMET001177 H54 H bmse001177 1 58 1 1 1 1 BMET001177 H65 H bmse001177 1 59 1 1 1 1 BMET001177 H66 H bmse001177 1 60 1 1 1 1 BMET001177 H67 H bmse001177 1 61 1 1 1 1 BMET001177 H68 H bmse001177 1 62 1 1 1 1 BMET001177 H56 H bmse001177 1 63 1 1 1 1 BMET001177 H57 H bmse001177 1 64 1 1 1 1 BMET001177 H58 H bmse001177 1 65 1 1 1 1 BMET001177 H47 H bmse001177 1 66 1 1 1 1 BMET001177 H48 H bmse001177 1 67 1 1 1 1 BMET001177 H49 H bmse001177 1 68 1 1 1 1 BMET001177 H52 H bmse001177 1 69 1 1 1 1 BMET001177 H50 H bmse001177 1 70 1 1 1 1 BMET001177 H51 H bmse001177 1 71 1 1 1 1 BMET001177 H59 H bmse001177 1 72 1 1 1 1 BMET001177 H60 H bmse001177 1 73 1 1 1 1 BMET001177 H43 H bmse001177 1 74 1 1 1 1 BMET001177 H44 H bmse001177 1 75 1 1 1 1 BMET001177 H45 H bmse001177 1 76 1 1 1 1 BMET001177 H46 H bmse001177 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001177 _Entity.ID 1 _Entity.Name 'Protoporphyrin IX' _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 BMET001177 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 562.658159999998 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 BMET001177 $chem_comp_1 bmse001177 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 bmse001177 _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 bmse001177 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 bmse001177 _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' bmse001177 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 bmse001177 _Chem_comp.ID BMET001177 _Chem_comp.Provenance BMRB _Chem_comp.Name 'Protoporphyrin IX' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001177 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 76 _Chem_comp.Number_atoms_nh 42 _Chem_comp.InChI_code InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula C34H34N4O4 _Chem_comp.Formula_weight 562.658159999998 _Chem_comp.Formula_mono_iso_wt_nat 562.258005588001 _Chem_comp.Formula_mono_iso_wt_13C 596.372070080001 _Chem_comp.Formula_mono_iso_wt_15N 566.246145160001 _Chem_comp.Formula_mono_iso_wt_13C_15N 600.360209652001 _Chem_comp.Image_file_name bmse001177.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001177.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 'Protoporphyrin IX' name bmse001177 BMET001177 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 C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)c(C)c3C=C SMILES_CANONICAL RDKit 2015.09.2 bmse001177 BMET001177 C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)c(C)c3C=C SMILES_ISOMERIC RDKit 2015.09.2 bmse001177 BMET001177 C=Cc1c2[nH]c(c1C)/C=C/1\N=C(C(=C1C)CCC(=O)O)/C=C/1\N=C(/C=c/3\[nH]/c(=C\2)/c(C)c3C=C)C(=C1CCC(=O)O)C SMILES OpenBabel 2.3.2 bmse001177 BMET001177 C=Cc1c2[nH]c(c1C)/C=C/1\N=C(C(=C1C)CCC(=O)O)/C=C/1\N=C(/C=c/3\[nH]/c(=C\2)/c(C)c3C=C)C(=C1CCC(=O)O)C SMILES_CANONICAL OpenBabel 2.3.2 bmse001177 BMET001177 CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C=C)C)C=C SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001177 BMET001177 CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C=C)C)C=C SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001177 BMET001177 ; InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42) ; INCHI PUBCHEM_IUPAC na bmse001177 BMET001177 ; InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13+,26-13+,27-14+,28-15-,29-14+,30-15-,31-16-,32-16- ; INCHI RDKit 2015.09.2 bmse001177 BMET001177 ; InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- ; INCHI OpenBabel 2.3.2 bmse001177 BMET001177 OC(=O)CCc1c2nc(c1C)cc1[nH]c(c(C=C)c1C)cc1[nH]c(c(C=C)c1C)cc1nc(c(CCC(O)=O)c1C)c2 SMILES RDKit 2015.09.2 bmse001177 BMET001177 ZCFFYALKHPIRKJ-BBUPWFJUSA-N INCHI_KEY RDKit 2015.09.2 bmse001177 BMET001177 ZCFFYALKHPIRKJ-UHFFFAOYSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001177 BMET001177 ZCFFYALKHPIRKJ-UJJXFSCMSA-N INCHI_KEY OpenBabel 2.3.2 bmse001177 BMET001177 InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- INCHI ALATIS 1.0 bmse001177 BMET001177 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 '3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-22,23-dihydroporphin-2-yl]propionic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001177 BMET001177 '3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-22,23-dihydroporphyrin-2-yl]propanoic acid' PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001177 BMET001177 '3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid' PUBCHEM_IUPAC_CAS_NAME na na bmse001177 BMET001177 '3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid' PUBCHEM_IUPAC_NAME na na bmse001177 BMET001177 '3-[8,13-bis(ethenyl)-18-(3-hydroxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001177 BMET001177 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 O39 O N 0 no 8.0511 5.2734 1 bmse001177 BMET001177 O41 O N 0 no 2.4934 -0.2026 2 bmse001177 BMET001177 O40 O N 0 no 6.6561 4.2467 3 bmse001177 BMET001177 O42 O N 0 no 3.5422 1.1759 4 bmse001177 BMET001177 N35 N N 0 yes 10.4702 -1.1411 5 bmse001177 BMET001177 N36 N N 0 yes 8.9684 -2.5106 6 bmse001177 BMET001177 N37 N N 0 no 8.9349 0.2284 7 bmse001177 BMET001177 N38 N N 0 no 7.465 -1.1411 8 bmse001177 BMET001177 C23 C N 0 no 8.4344 1.8306 9 bmse001177 BMET001177 C24 C N 0 no 5.9297 -0.6405 10 bmse001177 BMET001177 C31 C N 0 no 8.133 0.8629 11 bmse001177 BMET001177 C19 C N 0 no 9.4355 1.8306 12 bmse001177 BMET001177 C32 C N 0 no 6.8974 -0.3727 13 bmse001177 BMET001177 C20 C N 0 no 5.9297 -1.6417 14 bmse001177 BMET001177 C26 C N 0 no 9.7704 0.8964 15 bmse001177 BMET001177 C28 C N 0 no 6.8974 -1.9096 16 bmse001177 BMET001177 C25 C N 0 yes 11.0377 -0.3392 17 bmse001177 BMET001177 C27 C N 0 yes 9.7704 -3.1116 18 bmse001177 BMET001177 C30 C N 0 yes 8.1665 -3.1451 19 bmse001177 BMET001177 C29 C N 0 yes 11.0712 -1.8761 20 bmse001177 BMET001177 C9 C N 0 no 7.8416 2.636 21 bmse001177 BMET001177 C10 C N 0 no 5.1339 -0.0351 22 bmse001177 BMET001177 C16 C N 0 no 7.1653 0.595 23 bmse001177 BMET001177 C17 C N 0 yes 12.0071 -0.607 24 bmse001177 BMET001177 C18 C N 0 yes 9.469 -4.0793 25 bmse001177 BMET001177 C21 C N 0 yes 12.0071 -1.6082 26 bmse001177 BMET001177 C22 C N 0 yes 8.4678 -4.0793 27 bmse001177 BMET001177 C13 C N 0 no 10.7381 0.595 28 bmse001177 BMET001177 C15 C N 0 no 7.1988 -2.8438 29 bmse001177 BMET001177 C14 C N 0 no 10.7715 -2.8438 30 bmse001177 BMET001177 C5 C N 0 no 10.0111 2.6483 31 bmse001177 BMET001177 C11 C N 0 no 8.2427 3.552 32 bmse001177 BMET001177 C12 C N 0 no 4.2116 -0.4216 33 bmse001177 BMET001177 C6 C N 0 no 5.0637 -2.1417 34 bmse001177 BMET001177 C3 C N 0 no 12.8028 -0.0014 35 bmse001177 BMET001177 C4 C N 0 no 10.0618 -4.8847 36 bmse001177 BMET001177 C7 C N 0 no 12.8056 -2.2102 37 bmse001177 BMET001177 C8 C N 0 no 7.7971 -4.821 38 bmse001177 BMET001177 C33 C N 0 no 7.65 4.3574 39 bmse001177 BMET001177 C34 C N 0 no 3.4157 0.1839 40 bmse001177 BMET001177 C1 C N 0 no 13.7262 -1.8197 41 bmse001177 BMET001177 C2 C N 0 no 8.1041 -5.7728 42 bmse001177 BMET001177 H75 H N 0 no 7.3255 2.9795 43 bmse001177 BMET001177 H76 H N 0 no 7.4137 2.1873 44 bmse001177 BMET001177 H73 H N 0 no 5.5892 0.3857 45 bmse001177 BMET001177 H74 H N 0 no 4.7986 0.4865 46 bmse001177 BMET001177 H61 H N 0 no 6.7269 1.0334 47 bmse001177 BMET001177 H62 H N 0 no 11.1746 1.0353 48 bmse001177 BMET001177 H63 H N 0 no 6.7626 -3.2844 49 bmse001177 BMET001177 H64 H N 0 no 9.8506 -1.1627 50 bmse001177 BMET001177 H72 H N 0 no 8.9603 -1.8907 51 bmse001177 BMET001177 H69 H N 0 no 11.2013 -3.2906 52 bmse001177 BMET001177 H71 H N 0 no 10.5181 2.2915 53 bmse001177 BMET001177 H70 H N 0 no 10.368 3.1553 54 bmse001177 BMET001177 H55 H N 0 no 9.5041 3.0052 55 bmse001177 BMET001177 H53 H N 0 no 8.7588 3.2085 56 bmse001177 BMET001177 H54 H N 0 no 8.6706 4.0006 57 bmse001177 BMET001177 H65 H N 0 no 3.7562 -0.8423 58 bmse001177 BMET001177 H66 H N 0 no 4.5469 -0.9431 59 bmse001177 BMET001177 H67 H N 0 no 4.7537 -1.6048 60 bmse001177 BMET001177 H68 H N 0 no 4.5268 -2.4517 61 bmse001177 BMET001177 H56 H N 0 no 5.3737 -2.6786 62 bmse001177 BMET001177 H57 H N 0 no 13.1783 -0.4947 63 bmse001177 BMET001177 H58 H N 0 no 13.2962 0.3741 64 bmse001177 BMET001177 H47 H N 0 no 12.4273 0.492 65 bmse001177 BMET001177 H48 H N 0 no 9.5624 -5.2522 66 bmse001177 BMET001177 H49 H N 0 no 10.4293 -5.3841 67 bmse001177 BMET001177 H52 H N 0 no 10.5611 -4.5172 68 bmse001177 BMET001177 H50 H N 0 no 12.7299 -2.8256 69 bmse001177 BMET001177 H51 H N 0 no 7.1909 -4.6908 70 bmse001177 BMET001177 H59 H N 0 no 14.2212 -2.1929 71 bmse001177 BMET001177 H60 H N 0 no 13.8019 -1.2043 72 bmse001177 BMET001177 H43 H N 0 no 7.6882 -6.2326 73 bmse001177 BMET001177 H44 H N 0 no 8.7103 -5.903 74 bmse001177 BMET001177 H45 H N 0 no 7.6836 5.7728 75 bmse001177 BMET001177 H46 H N 0 no 2.0 0.1728 76 bmse001177 BMET001177 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 ester SING O39 C33 no N 1 bmse001177 BMET001177 2 covalent SING O39 H45 no N 2 bmse001177 BMET001177 3 ester SING O41 C34 no N 3 bmse001177 BMET001177 4 covalent SING O41 H46 no N 4 bmse001177 BMET001177 5 carbonyl DOUB O40 C33 no N 5 bmse001177 BMET001177 6 carbonyl DOUB O42 C34 no N 6 bmse001177 BMET001177 7 covalent AROM N35 C25 yes N 7 bmse001177 BMET001177 8 covalent AROM N35 C29 yes N 8 bmse001177 BMET001177 9 covalent SING N35 H64 no N 9 bmse001177 BMET001177 10 covalent AROM N36 C27 yes N 10 bmse001177 BMET001177 11 covalent AROM N36 C30 yes N 11 bmse001177 BMET001177 12 covalent SING N36 H72 no N 12 bmse001177 BMET001177 13 covalent DOUB N37 C31 no N 13 bmse001177 BMET001177 14 covalent SING N37 C26 no N 14 bmse001177 BMET001177 15 covalent SING N38 C32 no N 15 bmse001177 BMET001177 16 covalent DOUB N38 C28 no N 16 bmse001177 BMET001177 17 covalent SING C23 C31 no N 17 bmse001177 BMET001177 18 covalent DOUB C23 C19 no N 18 bmse001177 BMET001177 19 covalent SING C23 C9 no N 19 bmse001177 BMET001177 20 covalent SING C24 C32 no N 20 bmse001177 BMET001177 21 covalent DOUB C24 C20 no N 21 bmse001177 BMET001177 22 covalent SING C24 C10 no N 22 bmse001177 BMET001177 23 covalent SING C31 C16 no N 23 bmse001177 BMET001177 24 covalent SING C19 C26 no N 24 bmse001177 BMET001177 25 covalent SING C19 C5 no N 25 bmse001177 BMET001177 26 covalent DOUB C32 C16 no N 26 bmse001177 BMET001177 27 covalent SING C20 C28 no N 27 bmse001177 BMET001177 28 covalent SING C20 C6 no N 28 bmse001177 BMET001177 29 covalent DOUB C26 C13 no N 29 bmse001177 BMET001177 30 covalent SING C28 C15 no N 30 bmse001177 BMET001177 31 covalent AROM C25 C17 yes N 31 bmse001177 BMET001177 32 covalent SING C25 C13 no N 32 bmse001177 BMET001177 33 covalent AROM C27 C18 yes N 33 bmse001177 BMET001177 34 covalent DOUB C27 C14 no N 34 bmse001177 BMET001177 35 covalent AROM C30 C22 yes N 35 bmse001177 BMET001177 36 covalent DOUB C30 C15 no N 36 bmse001177 BMET001177 37 covalent AROM C29 C21 yes N 37 bmse001177 BMET001177 38 covalent SING C29 C14 no N 38 bmse001177 BMET001177 39 covalent SING C9 C11 no N 39 bmse001177 BMET001177 40 covalent SING C9 H75 no N 40 bmse001177 BMET001177 41 covalent SING C9 H76 no N 41 bmse001177 BMET001177 42 covalent SING C10 C12 no N 42 bmse001177 BMET001177 43 covalent SING C10 H73 no N 43 bmse001177 BMET001177 44 covalent SING C10 H74 no N 44 bmse001177 BMET001177 45 covalent SING C16 H61 no N 45 bmse001177 BMET001177 46 covalent AROM C17 C21 yes N 46 bmse001177 BMET001177 47 covalent SING C17 C3 no N 47 bmse001177 BMET001177 48 covalent AROM C18 C22 yes N 48 bmse001177 BMET001177 49 covalent SING C18 C4 no N 49 bmse001177 BMET001177 50 covalent SING C21 C7 no N 50 bmse001177 BMET001177 51 covalent SING C22 C8 no N 51 bmse001177 BMET001177 52 covalent SING C13 H62 no N 52 bmse001177 BMET001177 53 covalent SING C15 H63 no N 53 bmse001177 BMET001177 54 covalent SING C14 H69 no N 54 bmse001177 BMET001177 55 covalent SING C5 H71 no N 55 bmse001177 BMET001177 56 covalent SING C5 H70 no N 56 bmse001177 BMET001177 57 covalent SING C5 H55 no N 57 bmse001177 BMET001177 58 covalent SING C11 C33 no N 58 bmse001177 BMET001177 59 covalent SING C11 H53 no N 59 bmse001177 BMET001177 60 covalent SING C11 H54 no N 60 bmse001177 BMET001177 61 covalent SING C12 C34 no N 61 bmse001177 BMET001177 62 covalent SING C12 H65 no N 62 bmse001177 BMET001177 63 covalent SING C12 H66 no N 63 bmse001177 BMET001177 64 covalent SING C6 H67 no N 64 bmse001177 BMET001177 65 covalent SING C6 H68 no N 65 bmse001177 BMET001177 66 covalent SING C6 H56 no N 66 bmse001177 BMET001177 67 covalent SING C3 H57 no N 67 bmse001177 BMET001177 68 covalent SING C3 H58 no N 68 bmse001177 BMET001177 69 covalent SING C3 H47 no N 69 bmse001177 BMET001177 70 covalent SING C4 H48 no N 70 bmse001177 BMET001177 71 covalent SING C4 H49 no N 71 bmse001177 BMET001177 72 covalent SING C4 H52 no N 72 bmse001177 BMET001177 73 covalent DOUB C7 C1 no N 73 bmse001177 BMET001177 74 covalent SING C7 H50 no N 74 bmse001177 BMET001177 75 covalent DOUB C8 C2 no N 75 bmse001177 BMET001177 76 covalent SING C8 H51 no N 76 bmse001177 BMET001177 77 covalent SING C1 H59 no N 77 bmse001177 BMET001177 78 covalent SING C1 H60 no N 78 bmse001177 BMET001177 79 covalent SING C2 H43 no N 79 bmse001177 BMET001177 80 covalent SING C2 H44 no N 80 bmse001177 BMET001177 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_18971 . bmse001177 BMET001177 yes PubChem 4971 cid bmse001177 BMET001177 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 bmse001177 BMET001177 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001177 _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 'Protoporphyrin IX' 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich 'Protoporphyrin IX' 'P8293 Sigma' bmse001177 1 2 DMSO . . . . . solvent 100.0 % . . . bmse001177 1 3 TMS . . . . . reference 0.05 % . . . bmse001177 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 bmse001177 _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 bmse001177 1 temperature 298 0.1 K bmse001177 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001177 _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 bmse001177 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001177 1 'data analysis' bmse001177 1 'peak picking' bmse001177 1 processing bmse001177 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001177 _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/ bmse001177 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001177 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001177 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 bmse001177 _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 bmse001177 _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 bmse001177 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001177 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001177 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001177 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001177 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001177 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001177 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001177 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001177 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001177 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' bmse001177 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001177 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001177 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001177 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001177 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001177 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001177 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001177 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001177 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001177 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001177 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001177 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001177 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001177 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001177 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001177 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001177 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001177 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001177 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001177 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001177 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001177 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001177 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001177 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 bmse001177 _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 bmse001177 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001177 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 bmse001177 _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 bmse001177 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001177 1 3 '1D 13C' 1 $sample_1 bmse001177 1 4 '1D DEPT90' 1 $sample_1 bmse001177 1 5 '1D DEPT135' 1 $sample_1 bmse001177 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001177 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001177 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001177 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001177 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 bmse001177 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 9 1 1 1 BMET001177 C23 C 13 139.6414 1 bmse001177 1 2 10 1 1 1 BMET001177 C24 C 13 139.6414 1 bmse001177 1 3 11 1 1 1 BMET001177 C31 C 13 136.8078 1 bmse001177 1 4 12 1 1 1 BMET001177 C19 C 13 136.8078 1 bmse001177 1 5 13 1 1 1 BMET001177 C32 C 13 136.8078 1 bmse001177 1 6 14 1 1 1 BMET001177 C20 C 13 136.8078 1 bmse001177 1 7 15 1 1 1 BMET001177 C26 C 13 136.8078 1 bmse001177 1 8 16 1 1 1 BMET001177 C28 C 13 136.8078 1 bmse001177 1 9 17 1 1 1 BMET001177 C25 C 13 136.8078 1 bmse001177 1 10 18 1 1 1 BMET001177 C27 C 13 136.8078 1 bmse001177 1 11 19 1 1 1 BMET001177 C30 C 13 136.8078 1 bmse001177 1 12 20 1 1 1 BMET001177 C29 C 13 136.8078 1 bmse001177 1 13 21 1 1 1 BMET001177 C9 C 13 21.1842 1 bmse001177 1 14 22 1 1 1 BMET001177 C10 C 13 21.1842 1 bmse001177 1 15 23 1 1 1 BMET001177 C16 C 13 96.7127 4 bmse001177 1 16 24 1 1 1 BMET001177 C17 C 13 136.8078 1 bmse001177 1 17 25 1 1 1 BMET001177 C18 C 13 136.8078 1 bmse001177 1 18 26 1 1 1 BMET001177 C21 C 13 135.907 1 bmse001177 1 19 27 1 1 1 BMET001177 C22 C 13 135.907 1 bmse001177 1 20 28 1 1 1 BMET001177 C13 C 13 96.7715 4 bmse001177 1 21 29 1 1 1 BMET001177 C15 C 13 97.0498 4 bmse001177 1 22 30 1 1 1 BMET001177 C14 C 13 97.2776 4 bmse001177 1 23 31 1 1 1 BMET001177 C5 C 13 11.1568 4 bmse001177 1 24 32 1 1 1 BMET001177 C11 C 13 36.7867 1 bmse001177 1 25 33 1 1 1 BMET001177 C12 C 13 36.7867 1 bmse001177 1 26 34 1 1 1 BMET001177 C6 C 13 11.176 4 bmse001177 1 27 35 1 1 1 BMET001177 C3 C 13 12.4394 4 bmse001177 1 28 36 1 1 1 BMET001177 C4 C 13 11.1568 4 bmse001177 1 29 37 1 1 1 BMET001177 C7 C 13 129.9229 1 bmse001177 1 30 38 1 1 1 BMET001177 C8 C 13 129.9229 1 bmse001177 1 31 39 1 1 1 BMET001177 C33 C 13 174.0088 1 bmse001177 1 32 40 1 1 1 BMET001177 C34 C 13 174.0088 1 bmse001177 1 33 41 1 1 1 BMET001177 C1 C 13 120.8344 1 bmse001177 1 34 42 1 1 1 BMET001177 C2 C 13 120.8344 1 bmse001177 1 35 43 1 1 1 BMET001177 H75 H 1 4.2846 1 bmse001177 1 36 44 1 1 1 BMET001177 H76 H 1 4.2846 1 bmse001177 1 37 45 1 1 1 BMET001177 H73 H 1 4.2846 1 bmse001177 1 38 46 1 1 1 BMET001177 H74 H 1 4.2846 1 bmse001177 1 39 47 1 1 1 BMET001177 H61 H 1 9.9931 4 bmse001177 1 40 48 1 1 1 BMET001177 H62 H 1 10.045 4 bmse001177 1 41 49 1 1 1 BMET001177 H63 H 1 10.1014 4 bmse001177 1 42 52 1 1 1 BMET001177 H69 H 1 9.9931 4 bmse001177 1 43 53 1 1 1 BMET001177 H71 H 1 3.5532 4 bmse001177 1 44 54 1 1 1 BMET001177 H70 H 1 3.5532 4 bmse001177 1 45 55 1 1 1 BMET001177 H55 H 1 3.5532 4 bmse001177 1 46 56 1 1 1 BMET001177 H53 H 1 3.1449 1 bmse001177 1 47 57 1 1 1 BMET001177 H54 H 1 3.1449 1 bmse001177 1 48 58 1 1 1 BMET001177 H65 H 1 3.1449 1 bmse001177 1 49 59 1 1 1 BMET001177 H66 H 1 3.1449 1 bmse001177 1 50 60 1 1 1 BMET001177 H67 H 1 3.5532 4 bmse001177 1 51 61 1 1 1 BMET001177 H68 H 1 3.5532 4 bmse001177 1 52 62 1 1 1 BMET001177 H56 H 1 3.5532 4 bmse001177 1 53 63 1 1 1 BMET001177 H57 H 1 3.6154 4 bmse001177 1 54 64 1 1 1 BMET001177 H58 H 1 3.6154 4 bmse001177 1 55 65 1 1 1 BMET001177 H47 H 1 3.6154 4 bmse001177 1 56 66 1 1 1 BMET001177 H48 H 1 3.6154 4 bmse001177 1 57 67 1 1 1 BMET001177 H49 H 1 3.6154 4 bmse001177 1 58 68 1 1 1 BMET001177 H52 H 1 3.6154 4 bmse001177 1 59 69 1 1 1 BMET001177 H50 H 1 8.3752 1 bmse001177 1 60 70 1 1 1 BMET001177 H51 H 1 8.3752 1 bmse001177 1 61 71 1 1 1 BMET001177 H59 H 1 6.1751 4 bmse001177 1 62 72 1 1 1 BMET001177 H60 H 1 6.3792 4 bmse001177 1 63 73 1 1 1 BMET001177 H43 H 1 6.1751 4 bmse001177 1 64 74 1 1 1 BMET001177 H44 H 1 6.1751 4 bmse001177 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 15 bmse001177 1 1 20 bmse001177 1 1 21 bmse001177 1 1 22 bmse001177 1 2 23 bmse001177 1 2 26 bmse001177 1 2 27 bmse001177 1 2 28 bmse001177 1 3 39 bmse001177 1 3 40 bmse001177 1 3 41 bmse001177 1 3 42 bmse001177 1 4 43 bmse001177 1 4 44 bmse001177 1 4 45 bmse001177 1 4 50 bmse001177 1 4 51 bmse001177 1 4 52 bmse001177 1 4 53 bmse001177 1 4 54 bmse001177 1 4 55 bmse001177 1 4 56 bmse001177 1 4 57 bmse001177 1 4 58 bmse001177 1 5 61 bmse001177 1 5 62 bmse001177 1 5 63 bmse001177 1 5 64 bmse001177 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 bmse001177 _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 bmse001177 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 bmse001177 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001177 1 2 bmse001177 1 3 bmse001177 1 4 bmse001177 1 5 bmse001177 1 6 bmse001177 1 7 bmse001177 1 8 bmse001177 1 9 bmse001177 1 10 bmse001177 1 11 bmse001177 1 12 bmse001177 1 13 bmse001177 1 14 bmse001177 1 15 bmse001177 1 16 bmse001177 1 17 bmse001177 1 18 bmse001177 1 19 bmse001177 1 20 bmse001177 1 21 bmse001177 1 22 bmse001177 1 23 bmse001177 1 24 bmse001177 1 25 bmse001177 1 26 bmse001177 1 27 bmse001177 1 28 bmse001177 1 29 bmse001177 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 1 193.14 'relative height' bmse001177 1 2 225.42 'relative height' bmse001177 1 3 213.31 'relative height' bmse001177 1 4 214.49 'relative height' bmse001177 1 5 51.54 'relative height' bmse001177 1 6 55.54 'relative height' bmse001177 1 7 69.38 'relative height' bmse001177 1 8 70.42 'relative height' bmse001177 1 9 54.84 'relative height' bmse001177 1 10 54.05 'relative height' bmse001177 1 11 76.65 'relative height' bmse001177 1 12 77.91 'relative height' bmse001177 1 13 74.16 'relative height' bmse001177 1 14 72.82 'relative height' bmse001177 1 15 93.17 'relative height' bmse001177 1 16 94.90 'relative height' bmse001177 1 17 91.91 'relative height' bmse001177 1 18 87.19 'relative height' bmse001177 1 19 162.69 'relative height' bmse001177 1 20 89.86 'relative height' bmse001177 1 21 545.73 'relative height' bmse001177 1 22 512.36 'relative height' bmse001177 1 23 678.13 'relative height' bmse001177 1 24 146.50 'relative height' bmse001177 1 25 280.89 'relative height' bmse001177 1 26 141.47 'relative height' bmse001177 1 27 228.61 'relative height' bmse001177 1 28 83.99 'relative height' bmse001177 1 29 330.38 'relative height' bmse001177 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 10.0993 bmse001177 1 2 1 10.0481 bmse001177 1 3 1 10.0327 bmse001177 1 4 1 9.9868 bmse001177 1 5 1 8.4280 bmse001177 1 6 1 8.4048 bmse001177 1 7 1 8.3952 bmse001177 1 8 1 8.3721 bmse001177 1 9 1 8.3605 bmse001177 1 10 1 8.3373 bmse001177 1 11 1 6.4090 bmse001177 1 12 1 6.3934 bmse001177 1 13 1 6.3732 bmse001177 1 14 1 6.3576 bmse001177 1 15 1 6.2014 bmse001177 1 16 1 6.1895 bmse001177 1 17 1 6.1781 bmse001177 1 18 1 6.1663 bmse001177 1 19 1 4.2900 bmse001177 1 20 1 4.2753 bmse001177 1 21 1 3.6200 bmse001177 1 22 1 3.6008 bmse001177 1 23 1 3.5522 bmse001177 1 24 1 3.1717 bmse001177 1 25 1 3.1568 bmse001177 1 26 1 3.1417 bmse001177 1 27 1 2.5093 bmse001177 1 28 1 2.0934 bmse001177 1 29 1 1.9228 bmse001177 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 bmse001177 _Spectral_peak_list.ID 3 _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001177 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 bmse001177 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001177 3 2 bmse001177 3 3 bmse001177 3 4 bmse001177 3 5 bmse001177 3 6 bmse001177 3 7 bmse001177 3 8 bmse001177 3 9 bmse001177 3 10 bmse001177 3 11 bmse001177 3 12 bmse001177 3 13 bmse001177 3 14 bmse001177 3 15 bmse001177 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 0.27 'relative height' bmse001177 3 2 0.01 'relative height' bmse001177 3 3 0.02 'relative height' bmse001177 3 4 0.01 'relative height' bmse001177 3 5 0.15 'relative height' bmse001177 3 6 0.06 'relative height' bmse001177 3 7 0.07 'relative height' bmse001177 3 8 0.08 'relative height' bmse001177 3 9 0.08 'relative height' bmse001177 3 10 0.08 'relative height' bmse001177 3 11 0.22 'relative height' bmse001177 3 12 0.17 'relative height' bmse001177 3 13 0.25 'relative height' bmse001177 3 14 0.19 'relative height' bmse001177 3 15 0.15 'relative height' bmse001177 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 1 174.0088 bmse001177 3 2 1 139.6414 bmse001177 3 3 1 136.8078 bmse001177 3 4 1 135.9070 bmse001177 3 5 1 129.9229 bmse001177 3 6 1 120.8344 bmse001177 3 7 1 97.2776 bmse001177 3 8 1 97.0498 bmse001177 3 9 1 96.7715 bmse001177 3 10 1 96.7127 bmse001177 3 11 1 36.7867 bmse001177 3 12 1 21.1842 bmse001177 3 13 1 12.4394 bmse001177 3 14 1 11.1760 bmse001177 3 15 1 11.1586 bmse001177 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 39 174.0088 1 31 1 1 1 BMET001177 C33 bmse001177 3 11 1 33 36.7867 1 25 1 1 1 BMET001177 C12 bmse001177 3 12 1 21 21.1842 1 13 1 1 1 BMET001177 C9 bmse001177 3 2 1 9 139.6414 1 1 1 1 1 BMET001177 C23 bmse001177 3 3 1 11 136.8078 1 3 1 1 1 BMET001177 C31 bmse001177 3 4 1 27 135.9070 1 19 1 1 1 BMET001177 C22 bmse001177 3 5 1 37 129.9229 1 29 1 1 1 BMET001177 C7 bmse001177 3 6 1 41 120.8344 1 33 1 1 1 BMET001177 C1 bmse001177 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 bmse001177 _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 bmse001177 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 bmse001177 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001177 4 2 bmse001177 4 3 bmse001177 4 4 bmse001177 4 5 bmse001177 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' bmse001177 4 2 8.85 'relative height' bmse001177 4 3 10.54 'relative height' bmse001177 4 4 10.32 'relative height' bmse001177 4 5 10.52 'relative height' bmse001177 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 1 129.9003 bmse001177 4 2 1 97.2613 bmse001177 4 3 1 97.0345 bmse001177 4 4 1 96.7552 bmse001177 4 5 1 96.6945 bmse001177 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 bmse001177 _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 bmse001177 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 bmse001177 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001177 5 2 bmse001177 5 3 bmse001177 5 4 bmse001177 5 5 bmse001177 5 6 bmse001177 5 7 bmse001177 5 8 bmse001177 5 9 bmse001177 5 10 bmse001177 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 7.26 'relative height' bmse001177 5 2 -3.22 'relative height' bmse001177 5 3 4.09 'relative height' bmse001177 5 4 5.03 'relative height' bmse001177 5 5 5.18 'relative height' bmse001177 5 6 4.73 'relative height' bmse001177 5 7 -12.27 'relative height' bmse001177 5 8 -12.00 'relative height' bmse001177 5 9 15.00 'relative height' bmse001177 5 10 11.70 'relative height' bmse001177 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 1 129.8775 bmse001177 5 2 1 120.7945 bmse001177 5 3 1 97.2417 bmse001177 5 4 1 97.0155 bmse001177 5 5 1 96.7377 bmse001177 5 6 1 96.6752 bmse001177 5 7 1 36.7447 bmse001177 5 8 1 21.1399 bmse001177 5 9 1 12.3973 bmse001177 5 10 1 11.1277 bmse001177 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 bmse001177 _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 bmse001177 6 2 H 1 'Full H' 12.99 ppm bmse001177 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 bmse001177 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001177 6 2 bmse001177 6 3 bmse001177 6 4 bmse001177 6 5 bmse001177 6 6 bmse001177 6 7 bmse001177 6 8 bmse001177 6 9 bmse001177 6 10 bmse001177 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 50365.81 'absolute height' bmse001177 6 2 86937.06 'absolute height' bmse001177 6 3 54623.88 'absolute height' bmse001177 6 4 80007.19 'absolute height' bmse001177 6 5 101573.83 'absolute height' bmse001177 6 6 84006.27 'absolute height' bmse001177 6 7 228096.35 'absolute height' bmse001177 6 8 187525.12 'absolute height' bmse001177 6 9 251990.77 'absolute height' bmse001177 6 10 259906.14 'absolute height' bmse001177 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 1 129.8237 bmse001177 6 1 2 8.3752 bmse001177 6 2 1 120.7799 bmse001177 6 2 2 6.1751 bmse001177 6 3 1 120.7799 bmse001177 6 3 2 6.3792 bmse001177 6 4 1 96.8196 bmse001177 6 4 2 10.1014 bmse001177 6 5 1 97.1008 bmse001177 6 5 2 10.0450 bmse001177 6 6 1 97.0539 bmse001177 6 6 2 9.9931 bmse001177 6 7 1 36.6705 bmse001177 6 7 2 3.1449 bmse001177 6 8 1 21.1218 bmse001177 6 8 2 4.2846 bmse001177 6 9 1 12.4940 bmse001177 6 9 2 3.6154 bmse001177 6 10 1 11.1917 bmse001177 6 10 2 3.5532 bmse001177 6 stop_ save_