data_bmse000911 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000911 _Entry.Title tetrahydrobiopterin _Entry.Version_type update _Entry.Submission_date 2012-02-28 _Entry.Accession_date 2012-02-28 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-02-28 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.21 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000911 _Entry.BMRB_internal_directory_name tetrahydrobiopterin loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000911 2 Mark Anderson E. bmse000911 3 John Markley L. bmse000911 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 Facility at Madison' NMRFAM bmse000911 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000911 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000911 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 13 bmse000911 '1H chemical shifts' 12 bmse000911 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2012-02-28 2012-02-28 original BMRB 'Original spectra from MMC' bmse000911 2 2012-03-30 2012-02-28 update BMRB 'removed existing spectral peaks' bmse000911 3 2012-03-30 2012-02-28 update BMRB 'Updating or adding transitions and assignments - again' bmse000911 4 2012-07-24 2012-02-28 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000911 5 2012-09-13 2012-02-28 update BMRB 'Added PubChem SID 144080912 to database loop' bmse000911 6 2012-09-18 2012-02-28 update BMRB 'Fixed bad reference concentrations in sample loops' bmse000911 7 2012-10-17 2012-02-28 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000911 8 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000911 9 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000911 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000911 _Citation.ID 1 _Citation.Class 'reference citation' _Citation.PubMed_ID 17170002 _Citation.Title 'Database resources of the National Center for Biotechnology Information.' _Citation.Status published _Citation.Type internet _Citation.WWW_URL http://pubchem.ncbi.nlm.nih.gov/ _Citation.Year 2006 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 D. Wheeler D. L. bmse000911 1 2 T. Barrett T. ? bmse000911 1 3 D. Benson D. A. bmse000911 1 4 S. Bryant S. H. bmse000911 1 5 K. Canese K. ? bmse000911 1 6 V. Chetvenin V. ? bmse000911 1 7 D. Church D. M. bmse000911 1 8 M. DiCuccio M. ? bmse000911 1 9 R. Edgar R. ? bmse000911 1 10 S. Federhen S. ? bmse000911 1 11 L. Geer L. Y. bmse000911 1 12 W. Helmberg W. ? bmse000911 1 13 Y. Kapustin Y. ? bmse000911 1 14 D. Kenton D. L. bmse000911 1 15 O. Khovayko O. ? bmse000911 1 16 D. Lipman D. J. bmse000911 1 17 T. Madden T. L. bmse000911 1 18 D. Maglott D. R. bmse000911 1 19 J. Ostell J. ? bmse000911 1 20 K. Pruitt K. D. bmse000911 1 21 G. Schuler G. D. bmse000911 1 22 L. Schriml L. M. bmse000911 1 23 E. Sequeira E. ? bmse000911 1 24 S. Sherry S. T. bmse000911 1 25 K. Sirotkin K. ? bmse000911 1 26 A. Souvorov A. ? bmse000911 1 27 G. Starchenko G. ? bmse000911 1 28 T. Suzek T. O. bmse000911 1 29 R. Tatusov R. ? bmse000911 1 30 T. Tatusova T. A. bmse000911 1 31 L. Bagner L. ? bmse000911 1 32 E. Yaschenko E. ? bmse000911 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000911 _Assembly.ID 1 _Assembly.Name tetrahydrobiopterin _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Non_standard_bonds no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' 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 tetrahydrobiopterin 1 $tetrahydrobiopterin yes native no no bmse000911 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_tetrahydrobiopterin _Entity.Sf_category entity _Entity.Sf_framecode tetrahydrobiopterin _Entity.Entry_ID bmse000911 _Entity.ID 1 _Entity.Name tetrahydrobiopterin _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.Paramagnetic no _Entity.Thiol_state 'not reported' loop_ _Entity_comp_index.ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 $chem_comp_1 bmse000911 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 bmse000911 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $tetrahydrobiopterin 'not applicable' bmse000911 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 bmse000911 _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 $tetrahydrobiopterin 'chemical synthesis' bmse000911 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 bmse000911 _Chem_comp.ID 1 _Chem_comp.Name tetrahydrobiopterin _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000911 _Chem_comp.InChI_code InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C9 H15 N5 O3' _Chem_comp.Formula_weight 241.2471 _Chem_comp.Formula_mono_iso_wt_nat 241.1174893738 _Chem_comp.Formula_mono_iso_wt_13C 250.147682914 _Chem_comp.Formula_mono_iso_wt_15N 246.1026638398 _Chem_comp.Formula_mono_iso_wt_13C_15N 255.13285738 _Chem_comp.Image_file_name bmse000911.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000911.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 Tetrahydrobiopterin synonym bmse000911 1 sapropterina synonym bmse000911 1 Sapropterin synonym bmse000911 1 Kuvan synonym bmse000911 1 6R-L-5,6,7,8-Tetrahydrobiopterin synonym bmse000911 1 6R-5,6,7,8-tetrahydrobiopterin synonym bmse000911 1 Sapropterina synonym bmse000911 1 2-Amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydoro-4(1H)-pteridinone synonym bmse000911 1 (-)-(6R)-2-Amino-6-((1R,2S)-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4(3H)-pteridinone synonym bmse000911 1 5,6,7,8-Tetrahydrobiopterin synonym bmse000911 1 (-)-(6R)-2-amino-6-((1R,2S)-1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4(3H)-pteridinone synonym bmse000911 1 THB synonym bmse000911 1 6R-5,6,7,8-Tetrahydrobiopterin synonym bmse000911 1 Sapropterinum synonym bmse000911 1 R-THBP synonym bmse000911 1 tetrahydrobiopterin synonym bmse000911 1 (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(1H)-one synonym bmse000911 1 5,6,7,8-TETRAHYDROBIOPTERIN synonym bmse000911 1 (6R)-L-erythro-tetrahydrobiopterin synonym bmse000911 1 6R-L-5,6,7,8-tetrahydrobiopterin synonym bmse000911 1 sapropterin synonym bmse000911 1 (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydropteridin-4(3H)-one synonym bmse000911 1 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 ; InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1 ; INCHI na na bmse000911 1 InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1 INCHI ALATIS 3.003 bmse000911 1 stop_ loop_ _Chem_comp_systematic_name.Name _Chem_comp_systematic_name.Naming_system _Chem_comp_systematic_name.Entry_ID _Chem_comp_systematic_name.Comp_ID (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one PUBCHEM_IUPAC_NAME bmse000911 1 (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000911 1 (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one PUBCHEM_IUPAC_OPENEYE_NAME bmse000911 1 (6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one PUBCHEM_IUPAC_CAS_NAME bmse000911 1 (6R)-2-azanyl-6-[(1R,2S)-1,2-bis(oxidanyl)propyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000911 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(C(C1CNC2=C(N1)C(=O)N=C(N2)N)O)O bmse000911 1 isomeric C[C@@H]([C@@H]([C@H]1CNC2=C(N1)C(=O)N=C(N2)N)O)O bmse000911 1 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.Type_symbol _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 O16 O 4.2690 -1.6723 1 bmse000911 1 O15 O 2.5369 -0.6723 2 bmse000911 1 O17 O 7.7494 -1.7069 3 bmse000911 1 N12 N 6.0010 -0.6723 4 bmse000911 1 N11 N 6.0010 1.3277 5 bmse000911 1 N13 N 7.7610 1.3624 6 bmse000911 1 N14 N 8.6671 -0.1931 7 bmse000911 1 N10 N 9.5312 1.3518 8 bmse000911 1 C4 C 5.1350 -0.1723 9 bmse000911 1 C6 C 4.2690 -0.6723 10 bmse000911 1 C2 C 5.1350 0.8277 11 bmse000911 1 C3 C 3.4030 -0.1723 12 bmse000911 1 C5 C 6.8671 -0.1723 13 bmse000911 1 C7 C 6.8671 0.8277 14 bmse000911 1 C1 C 3.4030 0.8277 15 bmse000911 1 C8 C 7.7610 -0.7070 16 bmse000911 1 C9 C 8.6671 0.8485 17 bmse000911 1 H24 H 5.1350 -1.0223 18 bmse000911 1 H25 H 4.8059 -0.9823 19 bmse000911 1 H21 H 4.9230 1.4103 20 bmse000911 1 H22 H 4.5244 0.7200 21 bmse000911 1 H29 H 6.0010 -1.2923 22 bmse000911 1 H23 H 3.4030 -0.7923 23 bmse000911 1 H28 H 6.0010 1.9477 24 bmse000911 1 H19 H 4.0230 0.8277 25 bmse000911 1 H20 H 3.4030 1.4477 26 bmse000911 1 H18 H 2.7830 0.8277 27 bmse000911 1 H32 H 3.7320 -1.9823 28 bmse000911 1 H30 H 7.7538 1.9823 29 bmse000911 1 H31 H 2.0000 -0.3623 30 bmse000911 1 H26 H 10.0693 1.0439 31 bmse000911 1 H27 H 9.5288 1.9718 32 bmse000911 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O16 O1 BMRB bmse000911 1 O15 O2 BMRB bmse000911 1 O17 O3 BMRB bmse000911 1 N12 N4 BMRB bmse000911 1 N11 N5 BMRB bmse000911 1 N13 N6 BMRB bmse000911 1 N14 N7 BMRB bmse000911 1 N10 N8 BMRB bmse000911 1 C4 C9 BMRB bmse000911 1 C6 C10 BMRB bmse000911 1 C2 C11 BMRB bmse000911 1 C3 C12 BMRB bmse000911 1 C5 C13 BMRB bmse000911 1 C7 C14 BMRB bmse000911 1 C1 C15 BMRB bmse000911 1 C8 C16 BMRB bmse000911 1 C9 C17 BMRB bmse000911 1 H24 H18 BMRB bmse000911 1 H25 H19 BMRB bmse000911 1 H21 H20 BMRB bmse000911 1 H22 H21 BMRB bmse000911 1 H29 H22 BMRB bmse000911 1 H23 H23 BMRB bmse000911 1 H28 H24 BMRB bmse000911 1 H19 H25 BMRB bmse000911 1 H20 H26 BMRB bmse000911 1 H18 H27 BMRB bmse000911 1 H32 H28 BMRB bmse000911 1 H30 H29 BMRB bmse000911 1 H31 H30 BMRB bmse000911 1 H26 H31 BMRB bmse000911 1 H27 H32 BMRB bmse000911 1 O16 O16 ALATIS bmse000911 1 O15 O15 ALATIS bmse000911 1 O17 O17 ALATIS bmse000911 1 N12 N12 ALATIS bmse000911 1 N11 N11 ALATIS bmse000911 1 N13 N13 ALATIS bmse000911 1 N14 N14 ALATIS bmse000911 1 N10 N10 ALATIS bmse000911 1 C4 C4 ALATIS bmse000911 1 C6 C6 ALATIS bmse000911 1 C2 C2 ALATIS bmse000911 1 C3 C3 ALATIS bmse000911 1 C5 C5 ALATIS bmse000911 1 C7 C7 ALATIS bmse000911 1 C1 C1 ALATIS bmse000911 1 C8 C8 ALATIS bmse000911 1 C9 C9 ALATIS bmse000911 1 H24 H24 ALATIS bmse000911 1 H25 H25 ALATIS bmse000911 1 H21 H21 ALATIS bmse000911 1 H22 H22 ALATIS bmse000911 1 H29 H29 ALATIS bmse000911 1 H23 H23 ALATIS bmse000911 1 H28 H28 ALATIS bmse000911 1 H19 H19 ALATIS bmse000911 1 H20 H20 ALATIS bmse000911 1 H18 H18 ALATIS bmse000911 1 H32 H32 ALATIS bmse000911 1 H30 H30 ALATIS bmse000911 1 H31 H31 ALATIS bmse000911 1 H26 H26 ALATIS bmse000911 1 H27 H27 ALATIS bmse000911 1 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.Entry_ID _Chem_comp_bond.Comp_ID 1 covalent SING C6 O16 bmse000911 1 2 covalent SING O16 H32 bmse000911 1 3 covalent SING C3 O15 bmse000911 1 4 covalent SING O15 H31 bmse000911 1 5 covalent DOUB O17 C8 bmse000911 1 6 covalent SING N12 C4 bmse000911 1 7 covalent SING N12 C5 bmse000911 1 8 covalent SING N12 H29 bmse000911 1 9 covalent SING N11 C2 bmse000911 1 10 covalent SING N11 C7 bmse000911 1 11 covalent SING N11 H28 bmse000911 1 12 covalent SING N13 C7 bmse000911 1 13 covalent SING N13 C9 bmse000911 1 14 covalent SING N13 H30 bmse000911 1 15 covalent SING N14 C8 bmse000911 1 16 covalent DOUB N14 C9 bmse000911 1 17 covalent SING N10 C9 bmse000911 1 18 covalent SING N10 H26 bmse000911 1 19 covalent SING N10 H27 bmse000911 1 20 covalent SING C4 C6 bmse000911 1 21 covalent SING C4 C2 bmse000911 1 22 covalent SING C4 H24 bmse000911 1 23 covalent SING C6 C3 bmse000911 1 24 covalent SING C6 H25 bmse000911 1 25 covalent SING C2 H21 bmse000911 1 26 covalent SING C2 H22 bmse000911 1 27 covalent SING C3 C1 bmse000911 1 28 covalent SING C3 H23 bmse000911 1 29 covalent DOUB C5 C7 bmse000911 1 30 covalent SING C5 C8 bmse000911 1 31 covalent SING C1 H19 bmse000911 1 32 covalent SING C1 H20 bmse000911 1 33 covalent SING C1 H18 bmse000911 1 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_mol_name _Chem_comp_db_link.Entry_relation_type _Chem_comp_db_link.Entry_ID _Chem_comp_db_link.Comp_ID no PubChem 144080912 sid tetrahydrobiopterin 'matching entry' bmse000911 1 yes PubChem 44257 cid tetrahydrobiopterin 'matching entry' bmse000911 1 yes CAS 69056-38-8 ? tetrahydrobiopterin 'matching entry' bmse000911 1 yes PubChem 93581510 sid tetrahydrobiopterin 'matching entry' bmse000911 1 yes MMCD cq_10789 ? tetrahydrobiopterin 'matching entry' bmse000911 1 yes 'MDL number' MFCD00891665 ? tetrahydrobiopterin 'matching entry' bmse000911 1 no PubChem 58712668 sid tetrahydrobiopterin 'matching entry' bmse000911 1 no PubChem 207793 sid tetrahydrobiopterin 'matching entry' bmse000911 1 no PubChem 104234358 sid tetrahydrobiopterin 'matching entry' bmse000911 1 no PubChem 56312756 sid tetrahydrobiopterin 'matching entry' bmse000911 1 no PubChem 3570 sid tetrahydrobiopterin 'matching entry' bmse000911 1 no PubChem 96025190 sid tetrahydrobiopterin 'matching entry' bmse000911 1 no PubChem 7890758 sid tetrahydrobiopterin 'matching entry' bmse000911 1 no 'CAS Registry' 27070-47-9 'registry number' tetrahydrobiopterin 'matching entry' bmse000911 1 no 'CAS Registry' 17528-72-2 'registry number' tetrahydrobiopterin 'matching entry' bmse000911 1 no 'CAS Registry' 62989-33-7 'registry number' tetrahydrobiopterin 'matching entry' bmse000911 1 no ChEBI CHEBI:59560 ? tetrahydrobiopterin 'matching entry' bmse000911 1 no 'EPA DSSTox' 47648 ? tetrahydrobiopterin 'matching entry' bmse000911 1 no ZINC ZINC13585233 ? tetrahydrobiopterin 'matching entry' bmse000911 1 no ChemIDplus 027070479 ? tetrahydrobiopterin 'matching entry' bmse000911 1 no ChEMBL CHEMBL1201774 ? tetrahydrobiopterin 'matching entry' bmse000911 1 no SMID THB ? tetrahydrobiopterin 'matching entry' bmse000911 1 no KEGG D08505 'compound ID' tetrahydrobiopterin 'matching entry' bmse000911 1 stop_ loop_ _Chem_comp_citation.Citation_ID _Chem_comp_citation.Citation_label _Chem_comp_citation.Entry_ID _Chem_comp_citation.Comp_ID 1 $citation_1 bmse000911 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000911 _Sample.ID 1 _Sample.Type solution loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _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.Entry_ID _Sample_component.Sample_ID 1 tetrahydrobiopterin 'natural abundance' 1 $tetrahydrobiopterin Solute 35 mM sigma/aldrich '(6R)-5,6,7,8-Tetrahydrobiopterin dihydrochloride' bmse000911 1 2 DMSO ? ? ? Solvent 100 % ? ? bmse000911 1 3 TMS ? ? ? Reference 175 uM ? ? bmse000911 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 bmse000911 _Sample_condition_list.ID 1 loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH n/a pH bmse000911 1 temperature 298 K bmse000911 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000911 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.0 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000911 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000911 1 Processing bmse000911 1 'Data analysis' bmse000911 1 'Peak picking' bmse000911 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_DMX_500 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_500 _NMR_spectrometer.Entry_ID bmse000911 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _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 bmse000911 _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 $Bruker_DMX_500 bmse000911 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000911 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000911 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000911 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000911 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000911 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000911 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000911 1 9 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000911 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 1H text/directory nmr/set01/ 'NMR experiment directory' bmse000911 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000911 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000911 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000911 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000911 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000911 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000911 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000911 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000911 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000911 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000911 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000911 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000911 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000911 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000911 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000911 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000911 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000911 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000911 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000911 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000911 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000911 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000911 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000911 1 9 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000911 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000911 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000911 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference _Chem_shift_reference.Entry_ID bmse000911 _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 H 1 TMS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000911 1 C 13 TMS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000911 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_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID bmse000911 _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_reference 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 bmse000911 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000911 1 3 '1D 13C' 1 $sample_1 bmse000911 1 4 '1D DEPT90' 1 $sample_1 bmse000911 1 5 '1D DEPT135' 1 $sample_1 bmse000911 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000911 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000911 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000911 1 9 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000911 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_1 bmse000911 1 stop_ loop_ _Atom_chem_shift.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.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C4 C 13 53.925 1 C9 bmse000911 1 2 1 1 1 C6 C 13 71.189 4 C10 bmse000911 1 3 1 1 1 C6 C 13 67.992 4 C10 bmse000911 1 4 1 1 1 C2 C 13 37.156 1 C11 bmse000911 1 5 1 1 1 C3 C 13 71.189 4 C12 bmse000911 1 6 1 1 1 C3 C 13 67.992 4 C12 bmse000911 1 7 1 1 1 C5 C 13 85.305 1 C13 bmse000911 1 8 1 1 1 C7 C 13 153.635 4 C14 bmse000911 1 9 1 1 1 C7 C 13 153.530 4 C14 bmse000911 1 10 1 1 1 C1 C 13 20.952 1 C15 bmse000911 1 11 1 1 1 C8 C 13 156.732 1 C16 bmse000911 1 12 1 1 1 C9 C 13 153.635 4 C17 bmse000911 1 13 1 1 1 C9 C 13 153.530 4 C17 bmse000911 1 14 1 1 1 H24 H 1 3.369 4 H18 bmse000911 1 15 1 1 1 H25 H 1 3.616 4 H19 bmse000911 1 16 1 1 1 H25 H 1 3.536 4 H19 bmse000911 1 17 1 1 1 H21 H 1 3.369 4 H20 bmse000911 1 18 1 1 1 H21 H 1 3.369 4 H20 bmse000911 1 19 1 1 1 H22 H 1 3.369 4 H21 bmse000911 1 20 1 1 1 H22 H 1 3.369 4 H21 bmse000911 1 21 1 1 1 H23 H 1 3.616 4 H23 bmse000911 1 22 1 1 1 H23 H 1 3.536 4 H23 bmse000911 1 23 1 1 1 H19 H 1 1.158 1 H25 bmse000911 1 24 1 1 1 H20 H 1 1.158 1 H26 bmse000911 1 25 1 1 1 H18 H 1 1.158 1 H27 bmse000911 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 2 bmse000911 1 1 5 bmse000911 1 2 3 bmse000911 1 2 6 bmse000911 1 3 8 bmse000911 1 3 12 bmse000911 1 4 9 bmse000911 1 4 13 bmse000911 1 5 14 bmse000911 1 5 17 bmse000911 1 5 18 bmse000911 1 5 19 bmse000911 1 5 20 bmse000911 1 6 15 bmse000911 1 6 21 bmse000911 1 7 16 bmse000911 1 7 22 bmse000911 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peak_1H _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H _Spectral_peak_list.Entry_ID bmse000911 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 8012.82051282051 bmse000911 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_1 bmse000911 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000911 1 2 bmse000911 1 3 bmse000911 1 4 bmse000911 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 1 0.5 integration bmse000911 1 2 2 0.5 integration bmse000911 1 3 2 0.5 integration bmse000911 1 4 3 0.5 integration bmse000911 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.616 m bmse000911 1 2 1 3.536 m bmse000911 1 3 1 3.369 m bmse000911 1 4 1 1.158 d bmse000911 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.616 1 1 1 1 H25 bmse000911 1 1 1 3.616 1 1 1 1 H23 bmse000911 1 2 1 3.536 1 1 1 1 H25 bmse000911 1 2 1 3.536 1 1 1 1 H21 bmse000911 1 2 1 3.536 1 1 1 1 H22 bmse000911 1 2 1 3.536 1 1 1 1 H23 bmse000911 1 3 1 3.369 1 1 1 1 H24 bmse000911 1 3 1 3.369 1 1 1 1 H21 bmse000911 1 3 1 3.369 1 1 1 1 H22 bmse000911 1 4 1 1.158 1 1 1 1 H19 bmse000911 1 4 1 1.158 1 1 1 1 H20 bmse000911 1 4 1 1.158 1 1 1 1 H18 bmse000911 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000911 1 2 bmse000911 1 3 bmse000911 1 4 bmse000911 1 5 bmse000911 1 6 bmse000911 1 7 bmse000911 1 8 bmse000911 1 9 bmse000911 1 10 bmse000911 1 11 bmse000911 1 12 bmse000911 1 13 bmse000911 1 14 bmse000911 1 15 bmse000911 1 16 bmse000911 1 17 bmse000911 1 18 bmse000911 1 19 bmse000911 1 20 bmse000911 1 21 bmse000911 1 22 bmse000911 1 23 bmse000911 1 24 bmse000911 1 25 bmse000911 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.71 Height bmse000911 1 2 1.78 Height bmse000911 1 3 2.90 Height bmse000911 1 4 3.08 Height bmse000911 1 5 0.74 Height bmse000911 1 6 2.61 Height bmse000911 1 7 2.62 Height bmse000911 1 8 1.76 Height bmse000911 1 9 0.90 Height bmse000911 1 10 1.74 Height bmse000911 1 11 1.97 Height bmse000911 1 12 1.88 Height bmse000911 1 13 2.26 Height bmse000911 1 14 0.90 Height bmse000911 1 15 0.96 Height bmse000911 1 16 1.67 Height bmse000911 1 17 2.10 Height bmse000911 1 18 2.11 Height bmse000911 1 19 1.95 Height bmse000911 1 20 3.38 Height bmse000911 1 21 1.32 Height bmse000911 1 22 2.48 Height bmse000911 1 23 1.24 Height bmse000911 1 24 14.94 Height bmse000911 1 25 15.00 Height bmse000911 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 3.6284 bmse000911 1 2 1 3.6203 bmse000911 1 3 1 3.6113 bmse000911 1 4 1 3.6032 bmse000911 1 5 1 3.5772 bmse000911 1 6 1 3.5655 bmse000911 1 7 1 3.5534 bmse000911 1 8 1 3.5485 bmse000911 1 9 1 3.5410 bmse000911 1 10 1 3.5364 bmse000911 1 11 1 3.5239 bmse000911 1 12 1 3.5200 bmse000911 1 13 1 3.4987 bmse000911 1 14 1 3.4121 bmse000911 1 15 1 3.4042 bmse000911 1 16 1 3.3926 bmse000911 1 17 1 3.3872 bmse000911 1 18 1 3.3851 bmse000911 1 19 1 3.3806 bmse000911 1 20 1 3.3680 bmse000911 1 21 1 3.3482 bmse000911 1 22 1 3.3429 bmse000911 1 23 1 3.3235 bmse000911 1 24 1 1.1650 bmse000911 1 25 1 1.1531 bmse000911 1 stop_ save_ save_spectral_peak_13C _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_13C _Spectral_peak_list.Entry_ID bmse000911 _Spectral_peak_list.ID 2 _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 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000911 2 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_1 bmse000911 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000911 2 2 bmse000911 2 3 bmse000911 2 4 bmse000911 2 5 bmse000911 2 6 bmse000911 2 7 bmse000911 2 8 bmse000911 2 9 bmse000911 2 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 156.732 bmse000911 2 2 1 153.635 bmse000911 2 3 1 153.530 bmse000911 2 4 1 85.305 bmse000911 2 5 1 71.190 bmse000911 2 6 1 67.992 bmse000911 2 7 1 53.925 bmse000911 2 8 1 37.156 bmse000911 2 9 1 20.952 bmse000911 2 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 156.732 1 1 1 1 C8 bmse000911 2 2 1 153.635 1 1 1 1 C7 bmse000911 2 2 1 153.635 1 1 1 1 C9 bmse000911 2 3 1 153.530 1 1 1 1 C7 bmse000911 2 3 1 153.530 1 1 1 1 C9 bmse000911 2 4 1 85.305 1 1 1 1 C5 bmse000911 2 5 1 71.190 1 1 1 1 C6 bmse000911 2 5 1 71.190 1 1 1 1 C3 bmse000911 2 6 1 67.992 1 1 1 1 C6 bmse000911 2 6 1 67.992 1 1 1 1 C3 bmse000911 2 7 1 53.925 1 1 1 1 C4 bmse000911 2 8 1 37.156 1 1 1 1 C2 bmse000911 2 9 1 20.952 1 1 1 1 C1 bmse000911 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000911 2 2 bmse000911 2 3 bmse000911 2 4 bmse000911 2 5 bmse000911 2 6 bmse000911 2 7 bmse000911 2 8 bmse000911 2 9 bmse000911 2 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 0.29 Height bmse000911 2 2 0.31 Height bmse000911 2 3 0.14 Height bmse000911 2 4 0.35 Height bmse000911 2 5 0.39 Height bmse000911 2 6 0.42 Height bmse000911 2 7 0.38 Height bmse000911 2 8 0.27 Height bmse000911 2 9 0.65 Height bmse000911 2 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 1 156.7322 bmse000911 2 2 1 153.6346 bmse000911 2 3 1 153.5298 bmse000911 2 4 1 85.3049 bmse000911 2 5 1 71.1898 bmse000911 2 6 1 67.9919 bmse000911 2 7 1 53.9248 bmse000911 2 8 1 37.1558 bmse000911 2 9 1 20.9516 bmse000911 2 stop_ save_ save_spectral_peak_DEPT_90 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_90 _Spectral_peak_list.Entry_ID bmse000911 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000911 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_1 bmse000911 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000911 3 2 bmse000911 3 3 bmse000911 3 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 71.193 bmse000911 3 2 1 67.996 bmse000911 3 3 1 53.928 bmse000911 3 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 71.193 1 1 1 1 C6 bmse000911 3 1 1 71.193 1 1 1 1 C3 bmse000911 3 2 1 67.996 1 1 1 1 C6 bmse000911 3 2 1 67.996 1 1 1 1 C3 bmse000911 3 3 1 53.928 1 1 1 1 C4 bmse000911 3 stop_ save_ save_spectral_peak_DEPT_135 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_DEPT_135 _Spectral_peak_list.Entry_ID bmse000911 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 29761.9047619048 bmse000911 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_1 bmse000911 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000911 4 2 bmse000911 4 3 bmse000911 4 4 bmse000911 4 5 bmse000911 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 71.191 positive bmse000911 4 2 1 67.993 positive bmse000911 4 3 1 53.926 positive bmse000911 4 4 1 37.158 negative bmse000911 4 5 1 20.953 positive bmse000911 4 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 71.191 1 1 1 1 C6 bmse000911 4 1 1 71.191 1 1 1 1 C3 bmse000911 4 2 1 67.993 1 1 1 1 C6 bmse000911 4 2 1 67.993 1 1 1 1 C3 bmse000911 4 3 1 53.926 1 1 1 1 C4 bmse000911 4 4 1 37.158 1 1 1 1 C2 bmse000911 4 5 1 20.953 1 1 1 1 C1 bmse000911 4 stop_ save_ save_spectral_peak_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_HSQC _Spectral_peak_list.Entry_ID bmse000911 _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 6 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HSQC' _Spectral_peak_list.Number_of_spectral_dimensions 2 loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 6756.75675675676 bmse000911 5 2 C 13 'Full C' 10880.6466576057 bmse000911 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_1 bmse000911 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000911 5 2 bmse000911 5 3 bmse000911 5 4 bmse000911 5 5 bmse000911 5 6 bmse000911 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 3.613 1JCH bmse000911 5 1 2 71.159 1JCH bmse000911 5 2 1 3.551 1JCH bmse000911 5 2 2 67.993 1JCH bmse000911 5 3 1 3.387 1JCH bmse000911 5 3 2 53.909 1JCH bmse000911 5 4 1 3.506 1JCH bmse000911 5 4 2 37.158 1JCH bmse000911 5 5 1 3.357 1JCH bmse000911 5 5 2 37.161 1JCH bmse000911 5 6 1 1.161 1JCH bmse000911 5 6 2 20.969 1JCH bmse000911 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 3.613 1 1 1 1 H25 bmse000911 5 1 1 3.613 1 1 1 1 H23 bmse000911 5 1 2 71.159 1 1 1 1 C6 bmse000911 5 1 2 71.159 1 1 1 1 C3 bmse000911 5 2 1 3.551 1 1 1 1 H25 bmse000911 5 2 1 3.551 1 1 1 1 H23 bmse000911 5 2 2 67.993 1 1 1 1 C6 bmse000911 5 2 2 67.993 1 1 1 1 C3 bmse000911 5 3 1 3.387 1 1 1 1 H24 bmse000911 5 3 2 53.909 1 1 1 1 C4 bmse000911 5 4 1 3.506 1 1 1 1 H21 bmse000911 5 4 1 3.506 1 1 1 1 H22 bmse000911 5 4 2 37.158 1 1 1 1 C2 bmse000911 5 5 1 3.357 1 1 1 1 H21 bmse000911 5 5 1 3.357 1 1 1 1 H22 bmse000911 5 5 2 37.161 1 1 1 1 C2 bmse000911 5 6 1 1.161 1 1 1 1 H19 bmse000911 5 6 1 1.161 1 1 1 1 H20 bmse000911 5 6 1 1.161 1 1 1 1 H18 bmse000911 5 6 2 20.969 1 1 1 1 C1 bmse000911 5 stop_ save_