data_bmse001106 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse001106 _Entry.Title ; 5,10,15,20-Tetraphenyl-21H,23H-porphine zinc ; _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/BMSE001106 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. . . bmse001106 2 Lawrence Clos L. J. II bmse001106 3 Christopher Stancic C. . . bmse001106 4 Mark Anderson M. E. . bmse001106 5 John Markley J. L. . bmse001106 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 bmse001106 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse001106 spectral_peak_list 5 bmse001106 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 44 bmse001106 '1H chemical shifts' 28 bmse001106 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 . bmse001106 2 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse001106 3 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse001106 stop_ save_ ############### # Citations # ############### save_citation_pubchem _Citation.Sf_category citations _Citation.Sf_framecode citation_pubchem _Citation.Entry_ID bmse001106 _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. bmse001106 1 2 Tanya Barrett T. . bmse001106 1 3 Dennis Benson D. A. bmse001106 1 4 Stephen Bryant S. H. bmse001106 1 5 Kathi Canese K. . bmse001106 1 6 Vyacheslav Chetvenin V. . bmse001106 1 7 Deanna Church D. M. bmse001106 1 8 Michael DiCuccio M. . bmse001106 1 9 Ron Edgar R. . bmse001106 1 10 Scott Federhen S. . bmse001106 1 11 Lewis Geer L. Y. bmse001106 1 13 Yuri Kapustin Y. . bmse001106 1 14 Oleg Khovayko O. . bmse001106 1 15 David Landsman D. . bmse001106 1 16 David Lipman D. J. bmse001106 1 17 Thomas Madden T. L. bmse001106 1 18 Donna Maglott D. R. bmse001106 1 19 James Ostell J. . bmse001106 1 20 Vadim Miller V. . bmse001106 1 21 Kim Pruitt K. D. bmse001106 1 22 Gregory Schuler G. D. bmse001106 1 23 Edwin Sequeira E. . bmse001106 1 24 Steven Sherry S. T. bmse001106 1 25 Karl Sirotkin K. . bmse001106 1 26 Alexandre Souvorov A. . bmse001106 1 27 Grigory Starchenko G. . bmse001106 1 28 Roman Tatusov R. L. bmse001106 1 29 Tatiana Tatusova T. A. bmse001106 1 30 Lukas Wagner L. . bmse001106 1 31 Eugene Yaschenko E. . bmse001106 1 stop_ save_ save_citation_nmrbot _Citation.Sf_category citations _Citation.Sf_framecode citation_nmrbot _Citation.Entry_ID bmse001106 _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 bmse001106 2 2 M Jofre M. F. . bmse001106 2 3 James Ellinger J. J. . bmse001106 2 4 William Westler W. M. . bmse001106 2 5 John Markley J. L. . bmse001106 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID bmse001106 _Assembly.ID 1 _Assembly.Name '5,10,15,20-Tetraphenyl-21H,23H-porphine zinc' _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 '5,10,15,20-Tetraphenyl-21H,23H-porphine zinc' 1 $entity_1 yes native no no bmse001106 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 BMET001106 Zn77 Zn bmse001106 1 2 1 1 1 1 BMET001106 N45 N bmse001106 1 3 1 1 1 1 BMET001106 N48 N bmse001106 1 4 1 1 1 1 BMET001106 N46 N bmse001106 1 5 1 1 1 1 BMET001106 N47 N bmse001106 1 6 1 1 1 1 BMET001106 C33 C bmse001106 1 7 1 1 1 1 BMET001106 C35 C bmse001106 1 8 1 1 1 1 BMET001106 C38 C bmse001106 1 9 1 1 1 1 BMET001106 C40 C bmse001106 1 10 1 1 1 1 BMET001106 C42 C bmse001106 1 11 1 1 1 1 BMET001106 C41 C bmse001106 1 12 1 1 1 1 BMET001106 C44 C bmse001106 1 13 1 1 1 1 BMET001106 C43 C bmse001106 1 14 1 1 1 1 BMET001106 C23 C bmse001106 1 15 1 1 1 1 BMET001106 C21 C bmse001106 1 16 1 1 1 1 BMET001106 C28 C bmse001106 1 17 1 1 1 1 BMET001106 C26 C bmse001106 1 18 1 1 1 1 BMET001106 C37 C bmse001106 1 19 1 1 1 1 BMET001106 C34 C bmse001106 1 20 1 1 1 1 BMET001106 C39 C bmse001106 1 21 1 1 1 1 BMET001106 C36 C bmse001106 1 22 1 1 1 1 BMET001106 C29 C bmse001106 1 23 1 1 1 1 BMET001106 C30 C bmse001106 1 24 1 1 1 1 BMET001106 C31 C bmse001106 1 25 1 1 1 1 BMET001106 C32 C bmse001106 1 26 1 1 1 1 BMET001106 C22 C bmse001106 1 27 1 1 1 1 BMET001106 C25 C bmse001106 1 28 1 1 1 1 BMET001106 C24 C bmse001106 1 29 1 1 1 1 BMET001106 C27 C bmse001106 1 30 1 1 1 1 BMET001106 C13 C bmse001106 1 31 1 1 1 1 BMET001106 C15 C bmse001106 1 32 1 1 1 1 BMET001106 C14 C bmse001106 1 33 1 1 1 1 BMET001106 C16 C bmse001106 1 34 1 1 1 1 BMET001106 C17 C bmse001106 1 35 1 1 1 1 BMET001106 C19 C bmse001106 1 36 1 1 1 1 BMET001106 C18 C bmse001106 1 37 1 1 1 1 BMET001106 C20 C bmse001106 1 38 1 1 1 1 BMET001106 C5 C bmse001106 1 39 1 1 1 1 BMET001106 C7 C bmse001106 1 40 1 1 1 1 BMET001106 C6 C bmse001106 1 41 1 1 1 1 BMET001106 C8 C bmse001106 1 42 1 1 1 1 BMET001106 C9 C bmse001106 1 43 1 1 1 1 BMET001106 C11 C bmse001106 1 44 1 1 1 1 BMET001106 C10 C bmse001106 1 45 1 1 1 1 BMET001106 C12 C bmse001106 1 46 1 1 1 1 BMET001106 C1 C bmse001106 1 47 1 1 1 1 BMET001106 C2 C bmse001106 1 48 1 1 1 1 BMET001106 C3 C bmse001106 1 49 1 1 1 1 BMET001106 C4 C bmse001106 1 50 1 1 1 1 BMET001106 H71 H bmse001106 1 51 1 1 1 1 BMET001106 H69 H bmse001106 1 52 1 1 1 1 BMET001106 H76 H bmse001106 1 53 1 1 1 1 BMET001106 H74 H bmse001106 1 54 1 1 1 1 BMET001106 H70 H bmse001106 1 55 1 1 1 1 BMET001106 H73 H bmse001106 1 56 1 1 1 1 BMET001106 H72 H bmse001106 1 57 1 1 1 1 BMET001106 H75 H bmse001106 1 58 1 1 1 1 BMET001106 H61 H bmse001106 1 59 1 1 1 1 BMET001106 H63 H bmse001106 1 60 1 1 1 1 BMET001106 H62 H bmse001106 1 61 1 1 1 1 BMET001106 H64 H bmse001106 1 62 1 1 1 1 BMET001106 H65 H bmse001106 1 63 1 1 1 1 BMET001106 H67 H bmse001106 1 64 1 1 1 1 BMET001106 H66 H bmse001106 1 65 1 1 1 1 BMET001106 H68 H bmse001106 1 66 1 1 1 1 BMET001106 H53 H bmse001106 1 67 1 1 1 1 BMET001106 H55 H bmse001106 1 68 1 1 1 1 BMET001106 H54 H bmse001106 1 69 1 1 1 1 BMET001106 H56 H bmse001106 1 70 1 1 1 1 BMET001106 H57 H bmse001106 1 71 1 1 1 1 BMET001106 H59 H bmse001106 1 72 1 1 1 1 BMET001106 H58 H bmse001106 1 73 1 1 1 1 BMET001106 H60 H bmse001106 1 74 1 1 1 1 BMET001106 H49 H bmse001106 1 75 1 1 1 1 BMET001106 H50 H bmse001106 1 76 1 1 1 1 BMET001106 H51 H bmse001106 1 77 1 1 1 1 BMET001106 H52 H bmse001106 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse001106 _Entity.ID 1 _Entity.Name '5,10,15,20-Tetraphenyl-21H,23H-porphine zinc' _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 BMET001106 _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Formula_weight 678.099919999999 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 BMET001106 $chem_comp_1 bmse001106 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 bmse001106 _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 bmse001106 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 bmse001106 _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' bmse001106 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 bmse001106 _Chem_comp.ID BMET001106 _Chem_comp.Provenance BMRB _Chem_comp.Name '5,10,15,20-Tetraphenyl-21H,23H-porphine zinc' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code BMET001106 _Chem_comp.Initial_date 2016-02-16 _Chem_comp.Number_atoms_all 77 _Chem_comp.Number_atoms_nh 49 _Chem_comp.InChI_code InChI=1S/C44H28N4.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-; _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula C44H28N4Zn _Chem_comp.Formula_weight 678.099919999999 _Chem_comp.Formula_mono_iso_wt_nat 676.160538916001 _Chem_comp.Formula_mono_iso_wt_13C 720.308151788 _Chem_comp.Formula_mono_iso_wt_15N 680.148678488001 _Chem_comp.Formula_mono_iso_wt_13C_15N 724.29629136 _Chem_comp.Image_file_name bmse001106.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse001106.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 '5,10,15,20-Tetraphenyl-21H,23H-porphine zinc' name bmse001106 BMET001106 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 C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)C=C4)C9=CC=CC=C9)[N-]3.[Zn+2] SMILES_CANONICAL PUBCHEM_OPENEYE na bmse001106 BMET001106 C1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=CC=C7)C8=CC=CC=C8)C=C4)C9=CC=CC=C9)[N-]3.[Zn+2] SMILES_ISOMERIC PUBCHEM_OPENEYE na bmse001106 BMET001106 ; InChI=1S/C44H28N4.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2 ; INCHI PUBCHEM_IUPAC na bmse001106 BMET001106 ; InChI=1S/C44H28N4.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-; ; INCHI OpenBabel 2.3.2 bmse001106 BMET001106 ; InChI=1S/C44H28N4.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-; ; INCHI RDKit 2015.09.2 bmse001106 BMET001106 XPVVGUHKLPZAEN-DAJBKUBHSA-N INCHI_KEY OpenBabel 2.3.2 bmse001106 BMET001106 XPVVGUHKLPZAEN-DAJBKUBHSA-N INCHI_KEY RDKit 2015.09.2 bmse001106 BMET001106 XPVVGUHKLPZAEN-UHFFFAOYSA-N INCHI_KEY PUBCHEM_IUPAC na bmse001106 BMET001106 [Zn+2].[n-]1c2c(-c3ccccc3)c3nc(c(-c4ccccc4)c4[n-]c(c(-c5ccccc5)c5nc(c(-c6ccccc6)c1cc2)cc5)cc4)cc3 SMILES RDKit 2015.09.2 bmse001106 BMET001106 [Zn+2].c1ccc(-c2c3ccc(n3)c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[n-]3)cc1 SMILES_CANONICAL RDKit 2015.09.2 bmse001106 BMET001106 [Zn+2].c1ccc(-c2c3ccc(n3)c(-c3ccccc3)c3ccc([n-]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[n-]3)cc1 SMILES_ISOMERIC RDKit 2015.09.2 bmse001106 BMET001106 c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[n-]c1cc4)/c1ccccc1)/C=C3)\c1ccccc1)/[n-]2)/c1ccccc1.[Zn+2] SMILES OpenBabel 2.3.2 bmse001106 BMET001106 c1ccc(cc1)/C/1=C/2\C=CC(=N2)/C(=c\2/cc/c(=C(/C3=N/C(=C(\c4[n-]c1cc4)/c1ccccc1)/C=C3)\c1ccccc1)/[n-]2)/c1ccccc1.[Zn+2] SMILES_CANONICAL OpenBabel 2.3.2 bmse001106 BMET001106 InChI=1S/C44H28N4.Zn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36;/h1-28H;/q-2;+2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-; INCHI ALATIS 1.0 bmse001106 BMET001106 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 zinc;5,10,15,20-tetraphenylporphine-22,24-diide PUBCHEM_IUPAC_TRADITIONAL_NAME na na bmse001106 BMET001106 zinc;5,10,15,20-tetraphenylporphyrin-22,24-diide PUBCHEM_IUPAC_CAS_NAME na na bmse001106 BMET001106 zinc;5,10,15,20-tetraphenylporphyrin-22,24-diide PUBCHEM_IUPAC_NAME na na bmse001106 BMET001106 zinc;5,10,15,20-tetraphenylporphyrin-22,24-diide PUBCHEM_IUPAC_OPENEYE_NAME na na bmse001106 BMET001106 zinc;5,10,15,20-tetraphenylporphyrin-22,24-diide PUBCHEM_IUPAC_SYSTEMATIC_NAME na na bmse001106 BMET001106 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 Zn77 Zn N 2 no 6.1114 -0.0671 1 bmse001106 BMET001106 N45 N N -1 yes 6.1166 1.2964 2 bmse001106 BMET001106 N48 N N -1 yes 6.1493 -1.3766 3 bmse001106 BMET001106 N46 N N 0 no 4.6819 -0.0401 4 bmse001106 BMET001106 N47 N N 0 no 7.6148 -0.0401 5 bmse001106 BMET001106 C33 C N 0 yes 5.3339 1.9156 6 bmse001106 BMET001106 C35 C N 0 yes 6.9319 1.9484 7 bmse001106 BMET001106 C38 C N 0 yes 5.3665 -1.996 8 bmse001106 BMET001106 C40 C N 0 yes 6.9319 -1.9633 9 bmse001106 BMET001106 C42 C N 0 no 7.8762 1.6542 10 bmse001106 BMET001106 C41 C N 0 no 4.3895 1.6542 11 bmse001106 BMET001106 C44 C N 0 no 7.909 -1.7019 12 bmse001106 BMET001106 C43 C N 0 no 4.4222 -1.7019 13 bmse001106 BMET001106 C23 C N 0 yes 6.6051 2.8601 14 bmse001106 BMET001106 C21 C N 0 yes 5.628 2.8601 15 bmse001106 BMET001106 C28 C N 0 yes 6.6378 -2.9077 16 bmse001106 BMET001106 C26 C N 0 yes 5.6607 -2.9077 17 bmse001106 BMET001106 C37 C N 0 no 8.1687 0.7425 18 bmse001106 BMET001106 C34 C N 0 no 4.1281 0.7098 19 bmse001106 BMET001106 C39 C N 0 no 8.2015 -0.7574 20 bmse001106 BMET001106 C36 C N 0 no 4.1281 -0.7901 21 bmse001106 BMET001106 C29 C N 0 yes 3.6766 2.3555 22 bmse001106 BMET001106 C30 C N 0 yes 8.5482 2.3949 23 bmse001106 BMET001106 C31 C N 0 yes 3.7186 -2.4125 24 bmse001106 BMET001106 C32 C N 0 yes 8.6158 -2.4093 25 bmse001106 BMET001106 C22 C N 0 no 3.1837 0.4484 26 bmse001106 BMET001106 C25 C N 0 no 9.1147 0.481 27 bmse001106 BMET001106 C24 C N 0 no 3.1837 -0.5286 28 bmse001106 BMET001106 C27 C N 0 no 9.1147 -0.496 29 bmse001106 BMET001106 C13 C N 0 yes 3.9275 3.3235 30 bmse001106 BMET001106 C15 C N 0 yes 9.5255 2.1833 31 bmse001106 BMET001106 C14 C N 0 yes 2.7129 2.0888 32 bmse001106 BMET001106 C16 C N 0 yes 8.2427 3.3471 33 bmse001106 BMET001106 C17 C N 0 yes 2.7514 -2.1584 34 bmse001106 BMET001106 C19 C N 0 yes 9.5818 -2.1509 35 bmse001106 BMET001106 C18 C N 0 yes 3.9822 -3.3771 36 bmse001106 BMET001106 C20 C N 0 yes 8.3565 -3.3751 37 bmse001106 BMET001106 C5 C N 0 yes 3.2146 4.0248 38 bmse001106 BMET001106 C7 C N 0 yes 10.1974 2.9239 39 bmse001106 BMET001106 C6 C N 0 yes 2.0 2.7901 40 bmse001106 BMET001106 C8 C N 0 yes 8.9146 4.0877 41 bmse001106 BMET001106 C9 C N 0 yes 2.0478 -2.869 42 bmse001106 BMET001106 C11 C N 0 yes 10.2886 -2.8583 43 bmse001106 BMET001106 C10 C N 0 yes 3.2786 -4.0877 44 bmse001106 BMET001106 C12 C N 0 yes 9.0634 -4.0825 45 bmse001106 BMET001106 C1 C N 0 yes 2.2509 3.7581 46 bmse001106 BMET001106 C2 C N 0 yes 9.892 3.8761 47 bmse001106 BMET001106 C3 C N 0 yes 2.3114 -3.8337 48 bmse001106 BMET001106 C4 C N 0 yes 10.0294 -3.8241 49 bmse001106 BMET001106 H71 H N 0 no 5.2606 3.3595 50 bmse001106 BMET001106 H69 H N 0 no 6.962 3.3671 51 bmse001106 BMET001106 H76 H N 0 no 5.2957 -3.409 52 bmse001106 BMET001106 H74 H N 0 no 7.0054 -3.4071 53 bmse001106 BMET001106 H70 H N 0 no 9.6081 0.8565 54 bmse001106 BMET001106 H73 H N 0 no 2.6902 0.8238 55 bmse001106 BMET001106 H72 H N 0 no 9.6098 -0.8692 56 bmse001106 BMET001106 H75 H N 0 no 2.6902 -0.904 57 bmse001106 BMET001106 H61 H N 0 no 9.7149 1.5929 58 bmse001106 BMET001106 H63 H N 0 no 4.5251 3.4889 59 bmse001106 BMET001106 H62 H N 0 no 7.6368 3.4783 60 bmse001106 BMET001106 H64 H N 0 no 2.5573 1.4886 61 bmse001106 BMET001106 H65 H N 0 no 9.7425 -1.5521 62 bmse001106 BMET001106 H67 H N 0 no 2.588 -1.5604 63 bmse001106 BMET001106 H66 H N 0 no 7.7576 -3.5353 64 bmse001106 BMET001106 H68 H N 0 no 4.5818 -3.5346 65 bmse001106 BMET001106 H53 H N 0 no 3.3702 4.625 66 bmse001106 BMET001106 H55 H N 0 no 10.8034 2.7927 67 bmse001106 BMET001106 H54 H N 0 no 1.4025 2.6247 68 bmse001106 BMET001106 H56 H N 0 no 8.7253 4.6781 69 bmse001106 BMET001106 H57 H N 0 no 1.4481 -2.7115 70 bmse001106 BMET001106 H59 H N 0 no 10.8876 -2.6981 71 bmse001106 BMET001106 H58 H N 0 no 3.442 -4.6858 72 bmse001106 BMET001106 H60 H N 0 no 8.9026 -4.6813 73 bmse001106 BMET001106 H49 H N 0 no 1.8089 4.1929 74 bmse001106 BMET001106 H50 H N 0 no 10.3086 4.3353 75 bmse001106 BMET001106 H51 H N 0 no 1.8751 -4.2742 76 bmse001106 BMET001106 H52 H N 0 no 10.4676 -4.2627 77 bmse001106 BMET001106 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 AROM N45 C33 yes N 1 bmse001106 BMET001106 2 covalent AROM N45 C35 yes N 2 bmse001106 BMET001106 3 covalent AROM N48 C38 yes N 3 bmse001106 BMET001106 4 covalent AROM N48 C40 yes N 4 bmse001106 BMET001106 5 covalent DOUB N46 C34 no N 5 bmse001106 BMET001106 6 covalent SING N46 C36 no N 6 bmse001106 BMET001106 7 covalent DOUB N47 C37 no N 7 bmse001106 BMET001106 8 covalent SING N47 C39 no N 8 bmse001106 BMET001106 9 covalent DOUB C33 C41 no N 9 bmse001106 BMET001106 10 covalent AROM C33 C21 yes N 10 bmse001106 BMET001106 11 covalent DOUB C35 C42 no N 11 bmse001106 BMET001106 12 covalent AROM C35 C23 yes N 12 bmse001106 BMET001106 13 covalent SING C38 C43 no N 13 bmse001106 BMET001106 14 covalent AROM C38 C26 yes N 14 bmse001106 BMET001106 15 covalent SING C40 C44 no N 15 bmse001106 BMET001106 16 covalent AROM C40 C28 yes N 16 bmse001106 BMET001106 17 covalent SING C42 C37 no N 17 bmse001106 BMET001106 18 covalent SING C42 C30 no N 18 bmse001106 BMET001106 19 covalent SING C41 C34 no N 19 bmse001106 BMET001106 20 covalent SING C41 C29 no N 20 bmse001106 BMET001106 21 covalent DOUB C44 C39 no N 21 bmse001106 BMET001106 22 covalent SING C44 C32 no N 22 bmse001106 BMET001106 23 covalent DOUB C43 C36 no N 23 bmse001106 BMET001106 24 covalent SING C43 C31 no N 24 bmse001106 BMET001106 25 covalent AROM C23 C21 yes N 25 bmse001106 BMET001106 26 covalent SING C23 H69 no N 26 bmse001106 BMET001106 27 covalent SING C21 H71 no N 27 bmse001106 BMET001106 28 covalent AROM C28 C26 yes N 28 bmse001106 BMET001106 29 covalent SING C28 H74 no N 29 bmse001106 BMET001106 30 covalent SING C26 H76 no N 30 bmse001106 BMET001106 31 covalent SING C37 C25 no N 31 bmse001106 BMET001106 32 covalent SING C34 C22 no N 32 bmse001106 BMET001106 33 covalent SING C39 C27 no N 33 bmse001106 BMET001106 34 covalent SING C36 C24 no N 34 bmse001106 BMET001106 35 covalent AROM C29 C13 yes N 35 bmse001106 BMET001106 36 covalent AROM C29 C14 yes N 36 bmse001106 BMET001106 37 covalent AROM C30 C15 yes N 37 bmse001106 BMET001106 38 covalent AROM C30 C16 yes N 38 bmse001106 BMET001106 39 covalent AROM C31 C17 yes N 39 bmse001106 BMET001106 40 covalent AROM C31 C18 yes N 40 bmse001106 BMET001106 41 covalent AROM C32 C19 yes N 41 bmse001106 BMET001106 42 covalent AROM C32 C20 yes N 42 bmse001106 BMET001106 43 covalent DOUB C22 C24 no N 43 bmse001106 BMET001106 44 covalent SING C22 H73 no N 44 bmse001106 BMET001106 45 covalent DOUB C25 C27 no N 45 bmse001106 BMET001106 46 covalent SING C25 H70 no N 46 bmse001106 BMET001106 47 covalent SING C24 H75 no N 47 bmse001106 BMET001106 48 covalent SING C27 H72 no N 48 bmse001106 BMET001106 49 covalent AROM C13 C5 yes N 49 bmse001106 BMET001106 50 covalent SING C13 H63 no N 50 bmse001106 BMET001106 51 covalent AROM C15 C7 yes N 51 bmse001106 BMET001106 52 covalent SING C15 H61 no N 52 bmse001106 BMET001106 53 covalent AROM C14 C6 yes N 53 bmse001106 BMET001106 54 covalent SING C14 H64 no N 54 bmse001106 BMET001106 55 covalent AROM C16 C8 yes N 55 bmse001106 BMET001106 56 covalent SING C16 H62 no N 56 bmse001106 BMET001106 57 covalent AROM C17 C9 yes N 57 bmse001106 BMET001106 58 covalent SING C17 H67 no N 58 bmse001106 BMET001106 59 covalent AROM C19 C11 yes N 59 bmse001106 BMET001106 60 covalent SING C19 H65 no N 60 bmse001106 BMET001106 61 covalent AROM C18 C10 yes N 61 bmse001106 BMET001106 62 covalent SING C18 H68 no N 62 bmse001106 BMET001106 63 covalent AROM C20 C12 yes N 63 bmse001106 BMET001106 64 covalent SING C20 H66 no N 64 bmse001106 BMET001106 65 covalent AROM C5 C1 yes N 65 bmse001106 BMET001106 66 covalent SING C5 H53 no N 66 bmse001106 BMET001106 67 covalent AROM C7 C2 yes N 67 bmse001106 BMET001106 68 covalent SING C7 H55 no N 68 bmse001106 BMET001106 69 covalent AROM C6 C1 yes N 69 bmse001106 BMET001106 70 covalent SING C6 H54 no N 70 bmse001106 BMET001106 71 covalent AROM C8 C2 yes N 71 bmse001106 BMET001106 72 covalent SING C8 H56 no N 72 bmse001106 BMET001106 73 covalent AROM C9 C3 yes N 73 bmse001106 BMET001106 74 covalent SING C9 H57 no N 74 bmse001106 BMET001106 75 covalent AROM C11 C4 yes N 75 bmse001106 BMET001106 76 covalent SING C11 H59 no N 76 bmse001106 BMET001106 77 covalent AROM C10 C3 yes N 77 bmse001106 BMET001106 78 covalent SING C10 H58 no N 78 bmse001106 BMET001106 79 covalent AROM C12 C4 yes N 79 bmse001106 BMET001106 80 covalent SING C12 H60 no N 80 bmse001106 BMET001106 81 covalent SING C1 H49 no N 81 bmse001106 BMET001106 82 covalent SING C2 H50 no N 82 bmse001106 BMET001106 83 covalent SING C3 H51 no N 83 bmse001106 BMET001106 84 covalent SING C4 H52 no N 84 bmse001106 BMET001106 stop_ loop_ _Chem_comp_db_link.Author_supplied _Chem_comp_db_link.Database_code _Chem_comp_db_link.Accession_code _Chem_comp_db_link.Accession_code_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID yes PubChem 3580039 cid bmse001106 BMET001106 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 bmse001106 BMET001106 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse001106 _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 '5,10,15,20-Tetraphenyl-21H,23H-porphine zinc' 'natural abundance' 1 $assembly_1 1 $entity_1 solute 100 mM Sigma-Aldrich '5,10,15,20-Tetraphenyl-21H,23H-porphine zinc' 252174 bmse001106 1 2 Chloroform-d . . . . . solvent 100.0 % . . . bmse001106 1 3 TMS . . . . . reference 0.05 % . . . bmse001106 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 bmse001106 _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 bmse001106 1 temperature 298 0.1 K bmse001106 1 stop_ save_ ############################ # Computer software used # ############################ save_software_topspin _Software.Sf_category software _Software.Sf_framecode software_topspin _Software.Entry_ID bmse001106 _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 bmse001106 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001106 1 'data analysis' bmse001106 1 'peak picking' bmse001106 1 processing bmse001106 1 stop_ save_ save_software_nmrbot _Software.Sf_category software _Software.Sf_framecode software_nmrbot _Software.Entry_ID bmse001106 _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/ bmse001106 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection bmse001106 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $citation_nmrbot bmse001106 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 bmse001106 _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 bmse001106 _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 bmse001106 1 2 '2D 1H-1H TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001106 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001106 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001106 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001106 1 6 '2D 1H-13C HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001106 1 7 '2D 1H-13C HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001106 1 8 '2D 1H-13C HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001106 1 9 '2D 1H-1H COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001106 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $kerry bmse001106 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' bmse001106 1 1 1D_1H.xml text/xml nmr/set01/transitions/1D_1H 'TopSpin peak list' bmse001106 1 1 1D_1H_0.png image/png nmr/set01/spectra/1D_1H 'Spectral image' bmse001106 1 2 2D_1H-1H_TOCSY text/directory nmr/set01 'NMR experiment directory' bmse001106 1 2 2D_1H-1H_TOCSY_0.png image/png nmr/set01/spectra/2D_1H-1H_TOCSY 'Spectral image' bmse001106 1 3 1D_13C text/directory nmr/set01 'NMR experiment directory' bmse001106 1 3 1D_13C.xml text/xml nmr/set01/transitions/1D_13C 'TopSpin peak list' bmse001106 1 3 1D_13C_0.png image/png nmr/set01/spectra/1D_13C 'Spectral image' bmse001106 1 4 1D_DEPT90 text/directory nmr/set01 'NMR experiment directory' bmse001106 1 4 1D_DEPT90.xml text/xml nmr/set01/transitions/1D_DEPT90 'TopSpin peak list' bmse001106 1 4 1D_DEPT90_0.png image/png nmr/set01/spectra/1D_DEPT90 'Spectral image' bmse001106 1 5 1D_DEPT135 text/directory nmr/set01 'NMR experiment directory' bmse001106 1 5 1D_DEPT135.xml text/xml nmr/set01/transitions/1D_DEPT135 'TopSpin peak list' bmse001106 1 5 1D_DEPT135_0.png image/png nmr/set01/spectra/1D_DEPT135 'Spectral image' bmse001106 1 6 2D_1H-13C_HSQC text/directory nmr/set01 'NMR experiment directory' bmse001106 1 6 2D_1H-13C_HSQC.xml text/xml nmr/set01/transitions/2D_1H-13C_HSQC 'TopSpin peak list' bmse001106 1 6 2D_1H-13C_HSQC_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC 'Spectral image' bmse001106 1 7 2D_1H-13C_HSQC_SW_small text/directory nmr/set01 'NMR experiment directory' bmse001106 1 8 2D_1H-13C_HMBC text/directory nmr/set01 'NMR experiment directory' bmse001106 1 8 2D_1H-13C_HMBC_0.png image/png nmr/set01/spectra/2D_1H-13C_HMBC 'Spectral image' bmse001106 1 9 2D_1H-1H_COSY text/directory nmr/set01 'NMR experiment directory' bmse001106 1 9 2D_1H-1H_COSY_0.png image/png nmr/set01/spectra/2D_1H-1H_COSY 'Spectral image' bmse001106 1 10 2D_1H-13C_HSQC-TOCSY-ADIA text/directory nmr/set01 'NMR experiment directory' bmse001106 1 10 2D_1H-13C_HSQC-TOCSY-ADIA_0.png image/png nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA 'Spectral image' bmse001106 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 bmse001106 _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 bmse001106 1 H 1 TMS 'methyl protons' ppm 0.0 internal direct 1.0 bmse001106 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 bmse001106 _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 bmse001106 1 2 '2D 1H-1H TOCSY' 1 $sample_1 bmse001106 1 3 '1D 13C' 1 $sample_1 bmse001106 1 4 '1D DEPT90' 1 $sample_1 bmse001106 1 5 '1D DEPT135' 1 $sample_1 bmse001106 1 6 '2D 1H-13C HSQC' 1 $sample_1 bmse001106 1 8 '2D 1H-13C HMBC' 1 $sample_1 bmse001106 1 9 '2D 1H-1H COSY' 1 $sample_1 bmse001106 1 10 '2D 1H-13C HSQC-TOCSY-ADIA' 1 $sample_1 bmse001106 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 bmse001106 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 6 1 1 1 BMET001106 C33 C 13 150.1565 1 bmse001106 1 2 7 1 1 1 BMET001106 C35 C 13 150.1565 1 bmse001106 1 3 8 1 1 1 BMET001106 C38 C 13 150.1565 1 bmse001106 1 4 9 1 1 1 BMET001106 C40 C 13 150.1565 1 bmse001106 1 5 10 1 1 1 BMET001106 C42 C 13 121.1012 1 bmse001106 1 6 11 1 1 1 BMET001106 C41 C 13 121.1012 1 bmse001106 1 7 12 1 1 1 BMET001106 C44 C 13 121.1012 1 bmse001106 1 8 13 1 1 1 BMET001106 C43 C 13 121.1012 1 bmse001106 1 9 14 1 1 1 BMET001106 C23 C 13 131.9587 1 bmse001106 1 10 15 1 1 1 BMET001106 C21 C 13 131.9587 1 bmse001106 1 11 16 1 1 1 BMET001106 C28 C 13 131.9587 1 bmse001106 1 12 17 1 1 1 BMET001106 C26 C 13 131.9587 1 bmse001106 1 13 18 1 1 1 BMET001106 C37 C 13 150.1565 1 bmse001106 1 14 19 1 1 1 BMET001106 C34 C 13 150.1565 1 bmse001106 1 15 20 1 1 1 BMET001106 C39 C 13 150.1565 1 bmse001106 1 16 21 1 1 1 BMET001106 C36 C 13 150.1565 1 bmse001106 1 17 22 1 1 1 BMET001106 C29 C 13 142.7498 1 bmse001106 1 18 23 1 1 1 BMET001106 C30 C 13 142.7498 1 bmse001106 1 19 24 1 1 1 BMET001106 C31 C 13 142.7498 1 bmse001106 1 20 25 1 1 1 BMET001106 C32 C 13 142.7498 1 bmse001106 1 21 26 1 1 1 BMET001106 C22 C 13 131.9587 1 bmse001106 1 22 27 1 1 1 BMET001106 C25 C 13 131.9587 1 bmse001106 1 23 28 1 1 1 BMET001106 C24 C 13 131.9587 1 bmse001106 1 24 29 1 1 1 BMET001106 C27 C 13 131.9587 1 bmse001106 1 25 30 1 1 1 BMET001106 C13 C 13 134.3822 1 bmse001106 1 26 31 1 1 1 BMET001106 C15 C 13 134.3822 1 bmse001106 1 27 32 1 1 1 BMET001106 C14 C 13 134.3822 1 bmse001106 1 28 33 1 1 1 BMET001106 C16 C 13 134.3822 1 bmse001106 1 29 34 1 1 1 BMET001106 C17 C 13 134.3822 1 bmse001106 1 30 35 1 1 1 BMET001106 C19 C 13 134.3822 1 bmse001106 1 31 36 1 1 1 BMET001106 C18 C 13 134.3822 1 bmse001106 1 32 37 1 1 1 BMET001106 C20 C 13 134.3822 1 bmse001106 1 33 38 1 1 1 BMET001106 C5 C 13 126.5123 1 bmse001106 1 34 39 1 1 1 BMET001106 C7 C 13 126.5123 1 bmse001106 1 35 40 1 1 1 BMET001106 C6 C 13 126.5123 1 bmse001106 1 36 41 1 1 1 BMET001106 C8 C 13 126.5123 1 bmse001106 1 37 42 1 1 1 BMET001106 C9 C 13 126.5123 1 bmse001106 1 38 43 1 1 1 BMET001106 C11 C 13 126.5123 1 bmse001106 1 39 44 1 1 1 BMET001106 C10 C 13 126.5123 1 bmse001106 1 40 45 1 1 1 BMET001106 C12 C 13 126.5123 1 bmse001106 1 41 46 1 1 1 BMET001106 C1 C 13 127.4563 1 bmse001106 1 42 47 1 1 1 BMET001106 C2 C 13 127.4563 1 bmse001106 1 43 48 1 1 1 BMET001106 C3 C 13 127.4563 1 bmse001106 1 44 49 1 1 1 BMET001106 C4 C 13 127.4563 1 bmse001106 1 45 50 1 1 1 BMET001106 H71 H 1 8.9511 1 bmse001106 1 46 51 1 1 1 BMET001106 H69 H 1 8.9511 1 bmse001106 1 47 52 1 1 1 BMET001106 H76 H 1 8.9511 1 bmse001106 1 48 53 1 1 1 BMET001106 H74 H 1 8.9511 1 bmse001106 1 49 54 1 1 1 BMET001106 H70 H 1 8.9511 1 bmse001106 1 50 55 1 1 1 BMET001106 H73 H 1 8.9511 1 bmse001106 1 51 56 1 1 1 BMET001106 H72 H 1 8.9511 1 bmse001106 1 52 57 1 1 1 BMET001106 H75 H 1 8.9511 1 bmse001106 1 53 58 1 1 1 BMET001106 H61 H 1 8.2237 1 bmse001106 1 54 59 1 1 1 BMET001106 H63 H 1 8.2237 1 bmse001106 1 55 60 1 1 1 BMET001106 H62 H 1 8.2237 1 bmse001106 1 56 61 1 1 1 BMET001106 H64 H 1 8.2237 1 bmse001106 1 57 62 1 1 1 BMET001106 H65 H 1 8.2237 1 bmse001106 1 58 63 1 1 1 BMET001106 H67 H 1 8.2237 1 bmse001106 1 59 64 1 1 1 BMET001106 H66 H 1 8.2237 1 bmse001106 1 60 65 1 1 1 BMET001106 H68 H 1 8.2237 1 bmse001106 1 61 66 1 1 1 BMET001106 H53 H 1 7.7502 1 bmse001106 1 62 67 1 1 1 BMET001106 H55 H 1 7.7502 1 bmse001106 1 63 68 1 1 1 BMET001106 H54 H 1 7.7502 1 bmse001106 1 64 69 1 1 1 BMET001106 H56 H 1 7.7502 1 bmse001106 1 65 70 1 1 1 BMET001106 H57 H 1 7.7502 1 bmse001106 1 66 71 1 1 1 BMET001106 H59 H 1 7.7502 1 bmse001106 1 67 72 1 1 1 BMET001106 H58 H 1 7.7502 1 bmse001106 1 68 73 1 1 1 BMET001106 H60 H 1 7.7502 1 bmse001106 1 69 74 1 1 1 BMET001106 H49 H 1 7.7687 1 bmse001106 1 70 75 1 1 1 BMET001106 H50 H 1 7.7687 1 bmse001106 1 71 76 1 1 1 BMET001106 H51 H 1 7.7687 1 bmse001106 1 72 77 1 1 1 BMET001106 H52 H 1 7.7687 1 bmse001106 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 bmse001106 _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 bmse001106 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 bmse001106 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001106 1 2 bmse001106 1 3 bmse001106 1 4 bmse001106 1 5 bmse001106 1 6 bmse001106 1 7 bmse001106 1 8 bmse001106 1 9 bmse001106 1 10 bmse001106 1 11 bmse001106 1 12 bmse001106 1 13 bmse001106 1 14 bmse001106 1 15 bmse001106 1 16 bmse001106 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 15.00 'relative height' bmse001106 1 2 2.67 'relative height' bmse001106 1 3 3.21 'relative height' bmse001106 1 4 1.09 'relative height' bmse001106 1 5 3.31 'relative height' bmse001106 1 6 2.77 'relative height' bmse001106 1 7 1.46 'relative height' bmse001106 1 8 0.69 'relative height' bmse001106 1 9 1.51 'relative height' bmse001106 1 10 2.80 'relative height' bmse001106 1 11 4.08 'relative height' bmse001106 1 12 1.86 'relative height' bmse001106 1 13 3.57 'relative height' bmse001106 1 14 0.94 'relative height' bmse001106 1 15 0.68 'relative height' bmse001106 1 16 2.21 'relative height' bmse001106 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 8.9490 bmse001106 1 2 1 8.2320 bmse001106 1 3 1 8.2295 bmse001106 1 4 1 8.2209 bmse001106 1 5 1 8.2171 bmse001106 1 6 1 8.2137 bmse001106 1 7 1 7.7752 bmse001106 1 8 1 7.7697 bmse001106 1 9 1 7.7646 bmse001106 1 10 1 7.7617 bmse001106 1 11 1 7.7570 bmse001106 1 12 1 7.7455 bmse001106 1 13 1 7.7423 bmse001106 1 14 1 7.7293 bmse001106 1 15 1 7.7246 bmse001106 1 16 1 7.2489 bmse001106 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 bmse001106 _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 bmse001106 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 bmse001106 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001106 3 2 bmse001106 3 3 bmse001106 3 4 bmse001106 3 5 bmse001106 3 6 bmse001106 3 7 bmse001106 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 2.17 'relative height' bmse001106 3 2 1.39 'relative height' bmse001106 3 3 3.37 'relative height' bmse001106 3 4 3.00 'relative height' bmse001106 3 5 1.32 'relative height' bmse001106 3 6 4.02 'relative height' bmse001106 3 7 1.01 'relative height' bmse001106 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 1 150.1565 bmse001106 3 2 1 142.7498 bmse001106 3 3 1 134.3822 bmse001106 3 4 1 131.9587 bmse001106 3 5 1 127.4563 bmse001106 3 6 1 126.5123 bmse001106 3 7 1 121.1012 bmse001106 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 6 150.1565 1 1 1 1 1 BMET001106 C33 bmse001106 3 2 1 22 142.7498 1 17 1 1 1 BMET001106 C29 bmse001106 3 3 1 34 134.3822 1 29 1 1 1 BMET001106 C17 bmse001106 3 4 1 26 131.9587 1 21 1 1 1 BMET001106 C22 bmse001106 3 5 1 48 127.4563 1 43 1 1 1 BMET001106 C3 bmse001106 3 6 1 42 126.5123 1 37 1 1 1 BMET001106 C9 bmse001106 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 bmse001106 _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 bmse001106 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 bmse001106 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001106 4 2 bmse001106 4 3 bmse001106 4 4 bmse001106 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 14.97 'relative height' bmse001106 4 2 9.57 'relative height' bmse001106 4 3 4.83 'relative height' bmse001106 4 4 15.00 'relative height' bmse001106 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 1 134.2998 bmse001106 4 2 1 131.8738 bmse001106 4 3 1 127.3739 bmse001106 4 4 1 126.4297 bmse001106 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 bmse001106 _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' 160.40 ppm bmse001106 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 bmse001106 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001106 5 2 bmse001106 5 3 bmse001106 5 4 bmse001106 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 14.14 'relative height' bmse001106 5 2 11.29 'relative height' bmse001106 5 3 5.55 'relative height' bmse001106 5 4 15.00 'relative height' bmse001106 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 1 134.2995 bmse001106 5 2 1 131.8733 bmse001106 5 3 1 127.3721 bmse001106 5 4 1 126.4287 bmse001106 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 bmse001106 _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 bmse001106 6 2 H 1 'Full H' 12.99 ppm bmse001106 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 bmse001106 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001106 6 2 bmse001106 6 3 bmse001106 6 4 bmse001106 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 361313.46 'absolute height' bmse001106 6 2 642059.88 'absolute height' bmse001106 6 3 180403.22 'absolute height' bmse001106 6 4 358459.68 'absolute height' bmse001106 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 1 134.2154 bmse001106 6 1 2 8.2237 bmse001106 6 2 1 131.7616 bmse001106 6 2 2 8.9511 bmse001106 6 3 1 127.4224 bmse001106 6 3 2 7.7687 bmse001106 6 4 1 126.3151 bmse001106 6 4 2 7.7502 bmse001106 6 stop_ save_