data_bmse000943 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000943 _Entry.Title 5_Methoxy_DL_tryptophan _Entry.Version_type update _Entry.Submission_date 2012-04-13 _Entry.Accession_date 2012-04-13 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2012-04-13 _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/BMSE000943 _Entry.BMRB_internal_directory_name 5_Methoxy_DL_tryptophan loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000943 2 Mark Anderson E. bmse000943 3 John Markley L. bmse000943 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 bmse000943 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000943 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000943 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 14 bmse000943 '1H chemical shifts' 14 bmse000943 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 . . 2012-04-13 2012-04-13 original BMRB 'Original spectra from MMC' bmse000943 2 . . 2012-06-21 2012-04-13 update BMRB 'removed existing spectral peaks' bmse000943 3 . . 2012-06-21 2012-04-13 update BMRB 'Updating transitions; fixed peak description' bmse000943 4 . . 2012-07-24 2012-04-13 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000943 5 . . 2012-09-13 2012-04-13 update BMRB 'Added PubChem SID 144080944 to database loop' bmse000943 6 . . 2012-10-17 2012-04-13 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000943 7 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000943 8 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000943 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000943 _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. bmse000943 1 2 T. Barrett T. ? bmse000943 1 3 D. Benson D. A. bmse000943 1 4 S. Bryant S. H. bmse000943 1 5 K. Canese K. ? bmse000943 1 6 V. Chetvenin V. ? bmse000943 1 7 D. Church D. M. bmse000943 1 8 M. DiCuccio M. ? bmse000943 1 9 R. Edgar R. ? bmse000943 1 10 S. Federhen S. ? bmse000943 1 11 L. Geer L. Y. bmse000943 1 12 W. Helmberg W. ? bmse000943 1 13 Y. Kapustin Y. ? bmse000943 1 14 D. Kenton D. L. bmse000943 1 15 O. Khovayko O. ? bmse000943 1 16 D. Lipman D. J. bmse000943 1 17 T. Madden T. L. bmse000943 1 18 D. Maglott D. R. bmse000943 1 19 J. Ostell J. ? bmse000943 1 20 K. Pruitt K. D. bmse000943 1 21 G. Schuler G. D. bmse000943 1 22 L. Schriml L. M. bmse000943 1 23 E. Sequeira E. ? bmse000943 1 24 S. Sherry S. T. bmse000943 1 25 K. Sirotkin K. ? bmse000943 1 26 A. Souvorov A. ? bmse000943 1 27 G. Starchenko G. ? bmse000943 1 28 T. Suzek T. O. bmse000943 1 29 R. Tatusov R. ? bmse000943 1 30 T. Tatusova T. A. bmse000943 1 31 L. Bagner L. ? bmse000943 1 32 E. Yaschenko E. ? bmse000943 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000943 _Assembly.ID 1 _Assembly.Name 5-Methoxy-DL-tryptophan _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 5-Methoxy-DL-tryptophan 1 $5-Methoxy-DL-tryptophan yes native no no bmse000943 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_5-Methoxy-DL-tryptophan _Entity.Sf_category entity _Entity.Sf_framecode 5-Methoxy-DL-tryptophan _Entity.Entry_ID bmse000943 _Entity.ID 1 _Entity.Name 5-Methoxy-DL-tryptophan _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 bmse000943 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 bmse000943 _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 $5-Methoxy-DL-tryptophan 'not applicable' bmse000943 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 bmse000943 _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 $5-Methoxy-DL-tryptophan 'chemical synthesis' bmse000943 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 bmse000943 _Chem_comp.ID 1 _Chem_comp.Name 5-Methoxy-DL-tryptophan _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000943 _Chem_comp.InChI_code InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C12 H14 N2 O3' _Chem_comp.Formula_weight 234.25116 _Chem_comp.Formula_mono_iso_wt_nat 234.1004423261 _Chem_comp.Formula_mono_iso_wt_13C 246.1407003797 _Chem_comp.Formula_mono_iso_wt_15N 236.0945121125 _Chem_comp.Formula_mono_iso_wt_13C_15N 248.1347701661 _Chem_comp.Image_file_name bmse000943.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000943.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-Methoxy-DL-tryptophan synonym bmse000943 1 'DL-Tryptophan, 5-methoxy-' synonym bmse000943 1 '2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid' synonym bmse000943 1 'dl-5-Methoxy tryptophan' synonym bmse000943 1 DL-5-Methoxytryptophan synonym bmse000943 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/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16) ; INCHI na na bmse000943 1 InChI=1S/C12H14N2O3/c1-17-8-2-3-11-9(5-8)7(6-14-11)4-10(13)12(15)16/h2-3,5-6,10,14H,4,13H2,1H3,(H,15,16)/t10-/m0/s1 INCHI ALATIS 3.003 bmse000943 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 '2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid' PUBCHEM_IUPAC_NAME bmse000943 1 '2-amino-3-(5-methoxy-1H-indol-3-yl)propionic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000943 1 '2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000943 1 '2-amino-3-(5-methoxy-1H-indol-3-yl)propanoic acid' PUBCHEM_IUPAC_CAS_NAME bmse000943 1 '2-azanyl-3-(5-methoxy-1H-indol-3-yl)propanoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000943 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N bmse000943 1 isomeric COC1=CC2=C(C=C1)NC=C2CC(C(=O)O)N bmse000943 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 O17 O 2.8660 -0.1567 1 bmse000943 1 O15 O 8.9887 1.9615 2 bmse000943 1 O16 O 7.3423 2.4996 3 bmse000943 1 N14 N 6.4103 -1.9615 4 bmse000943 1 N13 N 8.3673 0.0604 5 bmse000943 1 C7 C 6.4103 -0.3520 6 bmse000943 1 C4 C 6.7210 0.5985 7 bmse000943 1 C9 C 5.4641 -0.6567 8 bmse000943 1 C11 C 5.4641 -1.6567 9 bmse000943 1 C10 C 7.6995 0.8047 10 bmse000943 1 C6 C 6.9939 -1.1567 11 bmse000943 1 C5 C 4.5981 -0.1567 12 bmse000943 1 C3 C 4.5981 -2.1567 13 bmse000943 1 C8 C 3.7320 -0.6567 14 bmse000943 1 C2 C 3.7320 -1.6567 15 bmse000943 1 C12 C 8.0102 1.7552 16 bmse000943 1 C1 C 2.0000 -0.6567 17 bmse000943 1 H23 H 6.7004 1.2182 18 bmse000943 1 H24 H 6.1072 0.6859 19 bmse000943 1 H27 H 7.4354 -0.0032 20 bmse000943 1 H26 H 7.6139 -1.1567 21 bmse000943 1 H30 H 6.6029 -2.5508 22 bmse000943 1 H25 H 4.5981 0.4633 23 bmse000943 1 H22 H 4.5981 -2.7767 24 bmse000943 1 H21 H 3.1951 -1.9667 25 bmse000943 1 H28 H 8.9740 0.1883 26 bmse000943 1 H29 H 8.1747 -0.5289 27 bmse000943 1 H31 H 9.1813 2.5508 28 bmse000943 1 H20 H 1.6900 -0.1198 29 bmse000943 1 H19 H 1.4631 -0.9667 30 bmse000943 1 H18 H 2.3100 -1.1937 31 bmse000943 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O17 O1 BMRB bmse000943 1 O15 O2 BMRB bmse000943 1 O16 O3 BMRB bmse000943 1 N14 N4 BMRB bmse000943 1 N13 N5 BMRB bmse000943 1 C7 C6 BMRB bmse000943 1 C4 C7 BMRB bmse000943 1 C9 C8 BMRB bmse000943 1 C11 C9 BMRB bmse000943 1 C10 C10 BMRB bmse000943 1 C6 C11 BMRB bmse000943 1 C5 C12 BMRB bmse000943 1 C3 C13 BMRB bmse000943 1 C8 C14 BMRB bmse000943 1 C2 C15 BMRB bmse000943 1 C12 C16 BMRB bmse000943 1 C1 C17 BMRB bmse000943 1 H23 H18 BMRB bmse000943 1 H24 H19 BMRB bmse000943 1 H27 H20 BMRB bmse000943 1 H26 H21 BMRB bmse000943 1 H30 H22 BMRB bmse000943 1 H25 H23 BMRB bmse000943 1 H22 H24 BMRB bmse000943 1 H21 H25 BMRB bmse000943 1 H28 H26 BMRB bmse000943 1 H29 H27 BMRB bmse000943 1 H31 H28 BMRB bmse000943 1 H20 H29 BMRB bmse000943 1 H19 H30 BMRB bmse000943 1 H18 H31 BMRB bmse000943 1 O17 O17 ALATIS bmse000943 1 O15 O15 ALATIS bmse000943 1 O16 O16 ALATIS bmse000943 1 N14 N14 ALATIS bmse000943 1 N13 N13 ALATIS bmse000943 1 C7 C7 ALATIS bmse000943 1 C4 C4 ALATIS bmse000943 1 C9 C9 ALATIS bmse000943 1 C11 C11 ALATIS bmse000943 1 C10 C10 ALATIS bmse000943 1 C6 C6 ALATIS bmse000943 1 C5 C5 ALATIS bmse000943 1 C3 C3 ALATIS bmse000943 1 C8 C8 ALATIS bmse000943 1 C2 C2 ALATIS bmse000943 1 C12 C12 ALATIS bmse000943 1 C1 C1 ALATIS bmse000943 1 H23 H23 ALATIS bmse000943 1 H24 H24 ALATIS bmse000943 1 H27 H27 ALATIS bmse000943 1 H26 H26 ALATIS bmse000943 1 H30 H30 ALATIS bmse000943 1 H25 H25 ALATIS bmse000943 1 H22 H22 ALATIS bmse000943 1 H21 H21 ALATIS bmse000943 1 H28 H28 ALATIS bmse000943 1 H29 H29 ALATIS bmse000943 1 H31 H31 ALATIS bmse000943 1 H20 H20 ALATIS bmse000943 1 H19 H19 ALATIS bmse000943 1 H18 H18 ALATIS bmse000943 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 O17 C8 bmse000943 1 2 covalent SING O17 C1 bmse000943 1 3 covalent SING O15 C12 bmse000943 1 4 covalent SING O15 H31 bmse000943 1 5 covalent DOUB O16 C12 bmse000943 1 6 covalent SING N14 C11 bmse000943 1 7 covalent SING N14 C6 bmse000943 1 8 covalent SING N14 H30 bmse000943 1 9 covalent SING N13 C10 bmse000943 1 10 covalent SING N13 H28 bmse000943 1 11 covalent SING N13 H29 bmse000943 1 12 covalent SING C7 C4 bmse000943 1 13 covalent SING C7 C9 bmse000943 1 14 covalent DOUB C7 C6 bmse000943 1 15 covalent SING C4 C10 bmse000943 1 16 covalent SING C4 H23 bmse000943 1 17 covalent SING C4 H24 bmse000943 1 18 covalent DOUB C9 C11 bmse000943 1 19 covalent SING C9 C5 bmse000943 1 20 covalent SING C11 C3 bmse000943 1 21 covalent SING C10 C12 bmse000943 1 22 covalent SING C10 H27 bmse000943 1 23 covalent SING C6 H26 bmse000943 1 24 covalent DOUB C5 C8 bmse000943 1 25 covalent SING C5 H25 bmse000943 1 26 covalent DOUB C3 C2 bmse000943 1 27 covalent SING C3 H22 bmse000943 1 28 covalent SING C8 C2 bmse000943 1 29 covalent SING C2 H21 bmse000943 1 30 covalent SING C1 H20 bmse000943 1 31 covalent SING C1 H19 bmse000943 1 32 covalent SING C1 H18 bmse000943 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 144080944 sid 5-Methoxy-DL-tryptophan 'matching entry' bmse000943 1 yes PubChem 119802 cid 5-Methoxy-DL-tryptophan 'matching entry' bmse000943 1 yes CAS 28052-84-8 ? 5-Methoxy-DL-tryptophan 'matching entry' bmse000943 1 yes 'MDL number' MFCD00005650 ? 5-Methoxy-DL-tryptophan 'matching entry' bmse000943 1 yes 'Beilstein Registry Number' 26781 ? 5-Methoxy-DL-tryptophan 'matching entry' bmse000943 1 yes 'EC Number' 248-800-0 ? 5-Methoxy-DL-tryptophan 'matching entry' bmse000943 1 yes MMCD cq_17354 ? 5-Methoxy-DL-tryptophan 'matching entry' bmse000943 1 no PubChem 29300618 sid 5-Methoxy-DL-tryptophan 'matching entry' bmse000943 1 no PubChem 114917921 sid 5-Methoxy-DL-tryptophan 'matching entry' bmse000943 1 no PubChem 24896893 sid 5-Methoxy-DL-tryptophan 'matching entry' bmse000943 1 no PubChem 10425804 sid 5-Methoxy-DL-tryptophan 'matching entry' bmse000943 1 no PubChem 135077846 sid 5-Methoxy-DL-tryptophan 'matching entry' bmse000943 1 no 'CAS Registry' 28052-84-8 'registry number' 5-Methoxy-DL-tryptophan 'matching entry' bmse000943 1 no Sigma-Aldrich M4001_SIGMA ? 5-Methoxy-DL-tryptophan 'matching entry' bmse000943 1 no ChemSpider 106971 ? 5-Methoxy-DL-tryptophan 'matching entry' bmse000943 1 no EINECS 248-800-0 ? 5-Methoxy-DL-tryptophan 'matching entry' bmse000943 1 no NMRShiftDB 20209614 ? 5-Methoxy-DL-tryptophan 'matching entry' bmse000943 1 no ChemIDplus 0028052848 ? 5-Methoxy-DL-tryptophan 'matching entry' bmse000943 1 no NIST 2626330816 ? 5-Methoxy-DL-tryptophan 'matching entry' bmse000943 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 bmse000943 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000943 _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 5-Methoxy-DL-tryptophan 'natural abundance' 1 $5-Methoxy-DL-tryptophan Solute 100 mM sigma 5-Methoxy-DL-tryptophan bmse000943 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000943 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000943 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000943 1 5 DSS ? ? ? Reference 0.1 % ? ? bmse000943 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 bmse000943 _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 7.4 pH bmse000943 1 temperature 298 K bmse000943 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000943 _Software.ID 1 _Software.Name TopSpin _Software.Version 3.0 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000943 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000943 1 Processing bmse000943 1 'Data analysis' bmse000943 1 'Peak picking' bmse000943 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 bmse000943 _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 bmse000943 _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 bmse000943 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000943 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000943 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000943 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000943 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000943 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000943 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000943 1 9 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000943 1 10 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000943 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' bmse000943 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000943 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000943 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000943 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000943 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000943 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000943 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000943 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000943 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000943 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000943 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000943 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000943 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000943 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000943 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000943 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000943 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000943 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000943 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000943 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000943 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000943 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000943 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000943 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000943 1 9 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000943 1 9 00.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000943 1 9 01.png image/png nmr/set01/spectra/1H_13C_HMQC 'Spectral image' bmse000943 1 10 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000943 1 10 00.png image/png nmr/set01/spectra/1H_13C_HSQC_SW_small 'Spectral image' bmse000943 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 bmse000943 _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 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000943 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000943 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 bmse000943 _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 bmse000943 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000943 1 3 '1D 13C' 1 $sample_1 bmse000943 1 4 '1D DEPT90' 1 $sample_1 bmse000943 1 5 '1D DEPT135' 1 $sample_1 bmse000943 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000943 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000943 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000943 1 9 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000943 1 10 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000943 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 bmse000943 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 C7 C 13 110.052 1 C6 bmse000943 1 2 1 1 1 C4 C 13 29.161 1 C7 bmse000943 1 3 1 1 1 C9 C 13 129.731 1 C8 bmse000943 1 4 1 1 1 C11 C 13 134.493 1 C9 bmse000943 1 5 1 1 1 C10 C 13 57.615 1 C10 bmse000943 1 6 1 1 1 C6 C 13 128.691 1 C11 bmse000943 1 7 1 1 1 C5 C 13 103.418 1 C12 bmse000943 1 8 1 1 1 C3 C 13 115.609 4 C13 bmse000943 1 9 1 1 1 C3 C 13 114.707 4 C13 bmse000943 1 10 1 1 1 C8 C 13 155.703 1 C14 bmse000943 1 11 1 1 1 C2 C 13 115.609 4 C15 bmse000943 1 12 1 1 1 C2 C 13 114.707 4 C15 bmse000943 1 13 1 1 1 C12 C 13 177.337 1 C16 bmse000943 1 14 1 1 1 C1 C 13 58.782 1 C17 bmse000943 1 15 1 1 1 H23 H 1 3.432 1 H18 bmse000943 1 16 1 1 1 H23 H 1 3.262 1 H18 bmse000943 1 17 1 1 1 H24 H 1 3.432 1 H19 bmse000943 1 18 1 1 1 H24 H 1 3.262 1 H19 bmse000943 1 19 1 1 1 H27 H 1 4.031 1 H20 bmse000943 1 20 1 1 1 H26 H 1 7.286 4 H21 bmse000943 1 21 1 1 1 H25 H 1 7.286 4 H23 bmse000943 1 22 1 1 1 H22 H 1 7.436 4 H24 bmse000943 1 23 1 1 1 H22 H 1 6.927 4 H24 bmse000943 1 24 1 1 1 H21 H 1 7.436 4 H25 bmse000943 1 25 1 1 1 H21 H 1 6.927 4 H25 bmse000943 1 26 1 1 1 H20 H 1 3.890 1 H29 bmse000943 1 27 1 1 1 H19 H 1 3.890 1 H30 bmse000943 1 28 1 1 1 H18 H 1 3.890 1 H31 bmse000943 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 8 bmse000943 1 1 11 bmse000943 1 2 9 bmse000943 1 2 12 bmse000943 1 3 20 bmse000943 1 3 21 bmse000943 1 4 22 bmse000943 1 4 24 bmse000943 1 5 23 bmse000943 1 5 25 bmse000943 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 bmse000943 _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 bmse000943 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 bmse000943 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000943 1 2 bmse000943 1 3 bmse000943 1 4 bmse000943 1 5 bmse000943 1 6 bmse000943 1 7 bmse000943 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 0.7 ? integration bmse000943 1 2 1.5 ? integration bmse000943 1 3 0.8 ? integration bmse000943 1 4 0.8 ? integration bmse000943 1 5 3 0.5 integration bmse000943 1 6 1 0.5 integration bmse000943 1 7 1 0.5 integration bmse000943 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 7.436 d bmse000943 1 2 1 7.286 m bmse000943 1 3 1 6.927 m bmse000943 1 4 1 4.031 q bmse000943 1 5 1 3.890 s bmse000943 1 6 1 3.432 dd bmse000943 1 7 1 3.262 dd bmse000943 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 7.436 1 1 1 1 H22 bmse000943 1 1 1 7.436 1 1 1 1 H21 bmse000943 1 2 1 7.286 1 1 1 1 H26 bmse000943 1 2 1 7.286 1 1 1 1 H25 bmse000943 1 3 1 6.927 1 1 1 1 H22 bmse000943 1 3 1 6.927 1 1 1 1 H21 bmse000943 1 4 1 4.031 1 1 1 1 H27 bmse000943 1 5 1 3.890 1 1 1 1 H20 bmse000943 1 5 1 3.890 1 1 1 1 H19 bmse000943 1 5 1 3.890 1 1 1 1 H18 bmse000943 1 6 1 3.432 1 1 1 1 H23 bmse000943 1 6 1 3.432 1 1 1 1 H24 bmse000943 1 7 1 3.262 1 1 1 1 H23 bmse000943 1 7 1 3.262 1 1 1 1 H24 bmse000943 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000943 1 2 bmse000943 1 3 bmse000943 1 4 bmse000943 1 5 bmse000943 1 6 bmse000943 1 7 bmse000943 1 8 bmse000943 1 9 bmse000943 1 10 bmse000943 1 11 bmse000943 1 12 bmse000943 1 13 bmse000943 1 14 bmse000943 1 15 bmse000943 1 16 bmse000943 1 17 bmse000943 1 18 bmse000943 1 19 bmse000943 1 20 bmse000943 1 21 bmse000943 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 1.76 Height bmse000943 1 2 1.80 Height bmse000943 1 3 4.07 Height bmse000943 1 4 2.14 Height bmse000943 1 5 1.44 Height bmse000943 1 6 1.12 Height bmse000943 1 7 1.30 Height bmse000943 1 8 0.98 Height bmse000943 1 9 1.12 Height bmse000943 1 10 1.35 Height bmse000943 1 11 1.31 Height bmse000943 1 12 1.12 Height bmse000943 1 13 15.00 Height bmse000943 1 14 0.88 Height bmse000943 1 15 0.85 Height bmse000943 1 16 1.23 Height bmse000943 1 17 1.11 Height bmse000943 1 18 1.21 Height bmse000943 1 19 1.18 Height bmse000943 1 20 0.88 Height bmse000943 1 21 0.81 Height bmse000943 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 7.4436 bmse000943 1 2 1 7.4260 bmse000943 1 3 1 7.2870 bmse000943 1 4 1 7.2794 bmse000943 1 5 1 6.9366 bmse000943 1 6 1 6.9322 bmse000943 1 7 1 6.9189 bmse000943 1 8 1 6.9145 bmse000943 1 9 1 4.0435 bmse000943 1 10 1 4.0339 bmse000943 1 11 1 4.0273 bmse000943 1 12 1 4.0178 bmse000943 1 13 1 3.8900 bmse000943 1 14 1 3.4524 bmse000943 1 15 1 3.4431 bmse000943 1 16 1 3.4216 bmse000943 1 17 1 3.4125 bmse000943 1 18 1 3.2852 bmse000943 1 19 1 3.2689 bmse000943 1 20 1 3.2544 bmse000943 1 21 1 3.2382 bmse000943 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 bmse000943 _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 bmse000943 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 bmse000943 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000943 2 2 bmse000943 2 3 bmse000943 2 4 bmse000943 2 5 bmse000943 2 6 bmse000943 2 7 bmse000943 2 8 bmse000943 2 9 bmse000943 2 10 bmse000943 2 11 bmse000943 2 12 bmse000943 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 1 177.337 bmse000943 2 2 1 155.703 bmse000943 2 3 1 134.493 bmse000943 2 4 1 129.731 bmse000943 2 5 1 128.691 bmse000943 2 6 1 115.609 bmse000943 2 7 1 114.707 bmse000943 2 8 1 110.052 bmse000943 2 9 1 103.418 bmse000943 2 10 1 58.782 bmse000943 2 11 1 57.615 bmse000943 2 12 1 29.161 bmse000943 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 1 177.337 1 1 1 1 C12 bmse000943 2 2 1 155.703 1 1 1 1 C8 bmse000943 2 3 1 134.493 1 1 1 1 C11 bmse000943 2 4 1 129.731 1 1 1 1 C9 bmse000943 2 5 1 128.691 1 1 1 1 C6 bmse000943 2 6 1 115.609 1 1 1 1 C3 bmse000943 2 6 1 115.609 1 1 1 1 C2 bmse000943 2 7 1 114.707 1 1 1 1 C3 bmse000943 2 7 1 114.707 1 1 1 1 C2 bmse000943 2 8 1 110.052 1 1 1 1 C7 bmse000943 2 9 1 103.418 1 1 1 1 C5 bmse000943 2 10 1 58.782 1 1 1 1 C1 bmse000943 2 11 1 57.615 1 1 1 1 C10 bmse000943 2 12 1 29.161 1 1 1 1 C4 bmse000943 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000943 2 2 bmse000943 2 3 bmse000943 2 4 bmse000943 2 5 bmse000943 2 6 bmse000943 2 7 bmse000943 2 8 bmse000943 2 9 bmse000943 2 10 bmse000943 2 11 bmse000943 2 12 bmse000943 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 6.89 Height bmse000943 2 2 9.11 Height bmse000943 2 3 6.98 Height bmse000943 2 4 7.20 Height bmse000943 2 5 11.48 Height bmse000943 2 6 12.55 Height bmse000943 2 7 13.03 Height bmse000943 2 8 9.52 Height bmse000943 2 9 13.41 Height bmse000943 2 10 15.00 Height bmse000943 2 11 12.73 Height bmse000943 2 12 11.20 Height bmse000943 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 1 177.3365 bmse000943 2 2 1 155.7032 bmse000943 2 3 1 134.4929 bmse000943 2 4 1 129.7305 bmse000943 2 5 1 128.6906 bmse000943 2 6 1 115.6088 bmse000943 2 7 1 114.7068 bmse000943 2 8 1 110.0524 bmse000943 2 9 1 103.4184 bmse000943 2 10 1 58.7815 bmse000943 2 11 1 57.6154 bmse000943 2 12 1 29.1608 bmse000943 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 bmse000943 _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 bmse000943 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 bmse000943 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000943 3 2 bmse000943 3 3 bmse000943 3 4 bmse000943 3 5 bmse000943 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 1 128.697 bmse000943 3 2 1 115.613 bmse000943 3 3 1 114.713 bmse000943 3 4 1 103.419 bmse000943 3 5 1 57.618 bmse000943 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 1 128.697 1 1 1 1 C6 bmse000943 3 2 1 115.613 1 1 1 1 C3 bmse000943 3 2 1 115.613 1 1 1 1 C2 bmse000943 3 3 1 114.713 1 1 1 1 C3 bmse000943 3 3 1 114.713 1 1 1 1 C2 bmse000943 3 4 1 103.419 1 1 1 1 C5 bmse000943 3 5 1 57.618 1 1 1 1 C10 bmse000943 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 bmse000943 _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 bmse000943 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 bmse000943 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000943 4 2 bmse000943 4 3 bmse000943 4 4 bmse000943 4 5 bmse000943 4 6 bmse000943 4 7 bmse000943 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 1 128.696 positive bmse000943 4 2 1 115.610 positive bmse000943 4 3 1 114.713 positive bmse000943 4 4 1 103.418 positive bmse000943 4 5 1 58.787 positive bmse000943 4 6 1 57.617 positive bmse000943 4 7 1 29.166 negative bmse000943 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 1 128.696 1 1 1 1 C6 bmse000943 4 2 1 115.610 1 1 1 1 C3 bmse000943 4 2 1 115.610 1 1 1 1 C2 bmse000943 4 3 1 114.713 1 1 1 1 C3 bmse000943 4 3 1 114.713 1 1 1 1 C2 bmse000943 4 4 1 103.418 1 1 1 1 C5 bmse000943 4 5 1 58.787 1 1 1 1 C1 bmse000943 4 6 1 57.617 1 1 1 1 C10 bmse000943 4 7 1 29.166 1 1 1 1 C4 bmse000943 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 bmse000943 _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' 6666.66666666667 bmse000943 5 2 C 13 'Full C' 20819.9001010167 bmse000943 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 bmse000943 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000943 5 2 bmse000943 5 3 bmse000943 5 4 bmse000943 5 5 bmse000943 5 6 bmse000943 5 7 bmse000943 5 8 bmse000943 5 9 bmse000943 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 7.284 1JCH bmse000943 5 1 2 128.638 1JCH bmse000943 5 2 1 7.435 1JCH bmse000943 5 2 2 115.617 1JCH bmse000943 5 3 1 6.928 1JCH bmse000943 5 3 2 114.699 1JCH bmse000943 5 4 1 7.280 1JCH bmse000943 5 4 2 103.383 1JCH bmse000943 5 5 1 3.885 1JCH bmse000943 5 5 2 58.775 1JCH bmse000943 5 6 1 4.029 1JCH bmse000943 5 6 2 57.583 1JCH bmse000943 5 7 1 3.429 1JCH bmse000943 5 7 2 29.212 1JCH bmse000943 5 8 1 3.270 1JCH bmse000943 5 8 2 29.220 1JCH bmse000943 5 9 1 7.440 LR bmse000943 5 9 2 114.731 LR bmse000943 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 7.284 1 1 1 1 H26 bmse000943 5 1 2 128.638 1 1 1 1 C6 bmse000943 5 2 1 7.435 1 1 1 1 H22 bmse000943 5 2 1 7.435 1 1 1 1 H21 bmse000943 5 2 2 115.617 1 1 1 1 C3 bmse000943 5 2 2 115.617 1 1 1 1 C2 bmse000943 5 3 1 6.928 1 1 1 1 H22 bmse000943 5 3 1 6.928 1 1 1 1 H21 bmse000943 5 3 2 114.699 1 1 1 1 C3 bmse000943 5 3 2 114.699 1 1 1 1 C2 bmse000943 5 4 1 7.280 1 1 1 1 H25 bmse000943 5 4 2 103.383 1 1 1 1 C5 bmse000943 5 5 1 3.885 1 1 1 1 H20 bmse000943 5 5 1 3.885 1 1 1 1 H19 bmse000943 5 5 1 3.885 1 1 1 1 H18 bmse000943 5 5 2 58.775 1 1 1 1 C1 bmse000943 5 6 1 4.029 1 1 1 1 H27 bmse000943 5 6 2 57.583 1 1 1 1 C10 bmse000943 5 7 1 3.429 1 1 1 1 H23 bmse000943 5 7 1 3.429 1 1 1 1 H24 bmse000943 5 7 2 29.212 1 1 1 1 C4 bmse000943 5 8 1 3.270 1 1 1 1 H23 bmse000943 5 8 1 3.270 1 1 1 1 H24 bmse000943 5 8 2 29.220 1 1 1 1 C4 bmse000943 5 9 1 7.440 1 1 1 1 H22 bmse000943 5 9 1 7.440 1 1 1 1 H21 bmse000943 5 9 2 114.731 1 1 1 1 C3 bmse000943 5 9 2 114.731 1 1 1 1 C2 bmse000943 5 stop_ save_