data_bmse000776 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000776 _Entry.Title L_anserine _Entry.Version_type update _Entry.Submission_date 2010-09-15 _Entry.Accession_date 2010-09-15 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-09-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000776 _Entry.BMRB_internal_directory_name L_anserine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000776 2 Mark Anderson E. bmse000776 3 John Markley L. bmse000776 4 Ravi Rapolu ? bmse000776 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 metabolomics 'Madison Metabolomics Consortium' MMC bmse000776 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000776 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 10 bmse000776 '1H chemical shifts' 14 bmse000776 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2010-09-15 2010-09-15 original BMRB 'Original spectra from MMC' bmse000776 2 2010-10-08 2010-09-15 update BMRB 'Removed empty loops for database compliance' bmse000776 3 2010-10-12 2010-09-15 update BMRB 'Corrected C Atom_group in chem shift reference' bmse000776 4 2010-11-16 2010-09-15 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000776 5 2010-12-08 2010-09-15 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000776 6 2011-01-31 2010-09-15 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000776 7 2011-04-04 2010-09-15 update BMRB 'Added Provenance tag to chem_comp' bmse000776 8 2011-09-09 2010-09-15 update BMRB 'Brought up to date with latest Dictionary' bmse000776 9 2011-12-14 2010-09-15 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000776 10 2012-07-24 2010-09-15 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000776 11 2012-09-13 2010-09-15 update BMRB 'Added PubChem SID 111677901 to database loop' bmse000776 12 2012-10-17 2010-09-15 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000776 13 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000776 14 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000776 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000776 _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. bmse000776 1 2 T. Barrett T. ? bmse000776 1 3 D. Benson D. A. bmse000776 1 4 S. Bryant S. H. bmse000776 1 5 K. Canese K. ? bmse000776 1 6 V. Chetvenin V. ? bmse000776 1 7 D. Church D. M. bmse000776 1 8 M. DiCuccio M. ? bmse000776 1 9 R. Edgar R. ? bmse000776 1 10 S. Federhen S. ? bmse000776 1 11 L. Geer L. Y. bmse000776 1 12 W. Helmberg W. ? bmse000776 1 13 Y. Kapustin Y. ? bmse000776 1 14 D. Kenton D. L. bmse000776 1 15 O. Khovayko O. ? bmse000776 1 16 D. Lipman D. J. bmse000776 1 17 T. Madden T. L. bmse000776 1 18 D. Maglott D. R. bmse000776 1 19 J. Ostell J. ? bmse000776 1 20 K. Pruitt K. D. bmse000776 1 21 G. Schuler G. D. bmse000776 1 22 L. Schriml L. M. bmse000776 1 23 E. Sequeira E. ? bmse000776 1 24 S. Sherry S. T. bmse000776 1 25 K. Sirotkin K. ? bmse000776 1 26 A. Souvorov A. ? bmse000776 1 27 G. Starchenko G. ? bmse000776 1 28 T. Suzek T. O. bmse000776 1 29 R. Tatusov R. ? bmse000776 1 30 T. Tatusova T. A. bmse000776 1 31 L. Bagner L. ? bmse000776 1 32 E. Yaschenko E. ? bmse000776 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000776 _Assembly.ID 1 _Assembly.Name L-Anserine _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 L-Anserine 1 $L-Anserine yes native no no bmse000776 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L-Anserine _Entity.Sf_category entity _Entity.Sf_framecode L-Anserine _Entity.Entry_ID bmse000776 _Entity.ID 1 _Entity.Name L-Anserine _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 bmse000776 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 bmse000776 _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.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $L-Anserine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000776 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 bmse000776 _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 $L-Anserine 'chemical synthesis' bmse000776 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 bmse000776 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name L-Anserine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000776 _Chem_comp.InChI_code InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H16 N4 O3' _Chem_comp.Formula_weight 240.25904 _Chem_comp.Formula_mono_iso_wt_nat 240.1222404007 _Chem_comp.Formula_mono_iso_wt_13C 250.1557887787 _Chem_comp.Formula_mono_iso_wt_15N 244.1103799735 _Chem_comp.Formula_mono_iso_wt_13C_15N 254.1439283515 _Chem_comp.Image_file_name bmse000776.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000776.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 'L-Histidine, N-beta-alanyl-3-methyl-' synonym bmse000776 1 L-Anserine synonym bmse000776 1 Anserine synonym bmse000776 1 beta-Ala-3-methyl-His synonym bmse000776 1 beta-Alanyl-3-methyl-L-histidine synonym bmse000776 1 N-beta-Alanyl-3-methyl-L-histidine synonym bmse000776 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/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17) ; INCHI na na bmse000776 1 InChI=1S/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1 INCHI ALATIS 3.003 bmse000776 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-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid' PUBCHEM_IUPAC_NAME bmse000776 1 '2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propionic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000776 1 '2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000776 1 '2-[(3-amino-1-oxopropyl)amino]-3-(3-methyl-4-imidazolyl)propanoic acid' PUBCHEM_IUPAC_CAS_NAME bmse000776 1 '2-(3-azanylpropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000776 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CN1C=NC=C1CC(C(=O)O)NC(=O)CCN bmse000776 1 isomeric CN1C=NC=C1CC(C(=O)O)NC(=O)CCN bmse000776 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 5.8475 1.4944 1 bmse000776 1 O17 O 4.1533 1.1342 2 bmse000776 1 O15 O 6.7985 1.1853 3 bmse000776 1 N13 N 6.2633 -0.4619 4 bmse000776 1 N14 N 2.8090 -1.1008 5 bmse000776 1 N12 N 2.3090 0.4380 6 bmse000776 1 N11 N 9.6517 0.2583 7 bmse000776 1 C8 C 5.3122 -0.1529 8 bmse000776 1 C4 C 4.5691 -0.8220 9 bmse000776 1 C7 C 3.6180 -0.5130 10 bmse000776 1 C10 C 5.1043 0.8252 11 bmse000776 1 C9 C 7.0064 0.2072 12 bmse000776 1 C5 C 3.3090 0.4380 13 bmse000776 1 C2 C 7.9575 -0.1018 14 bmse000776 1 C6 C 2.0000 -0.5130 15 bmse000776 1 C1 C 2.8090 -2.1008 16 bmse000776 1 C3 C 8.7006 0.5673 17 bmse000776 1 H29 H 5.4890 -0.9843 18 bmse000776 1 H25 H 4.2780 -1.3695 19 bmse000776 1 H26 H 5.0577 -1.2038 20 bmse000776 1 H32 H 6.3922 -1.0684 21 bmse000776 1 H27 H 3.6734 0.9396 22 bmse000776 1 H21 H 7.6664 -0.6492 23 bmse000776 1 H22 H 8.4461 -0.4835 24 bmse000776 1 H28 H 1.4103 -0.7046 25 bmse000776 1 H18 H 2.1890 -2.1008 26 bmse000776 1 H19 H 2.8090 -2.7208 27 bmse000776 1 H20 H 3.4290 -2.1008 28 bmse000776 1 H23 H 8.9917 1.1147 29 bmse000776 1 H24 H 8.2121 0.9490 30 bmse000776 1 H33 H 5.7186 2.1008 31 bmse000776 1 H30 H 10.1124 0.6732 32 bmse000776 1 H31 H 9.7806 -0.3482 33 bmse000776 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 bmse000776 1 O17 O2 BMRB bmse000776 1 O15 O3 BMRB bmse000776 1 N13 N4 BMRB bmse000776 1 N14 N5 BMRB bmse000776 1 N12 N6 BMRB bmse000776 1 N11 N7 BMRB bmse000776 1 C8 C8 BMRB bmse000776 1 C4 C9 BMRB bmse000776 1 C7 C10 BMRB bmse000776 1 C10 C11 BMRB bmse000776 1 C9 C12 BMRB bmse000776 1 C5 C13 BMRB bmse000776 1 C2 C14 BMRB bmse000776 1 C6 C15 BMRB bmse000776 1 C1 C16 BMRB bmse000776 1 C3 C17 BMRB bmse000776 1 H29 H18 BMRB bmse000776 1 H25 H19 BMRB bmse000776 1 H26 H20 BMRB bmse000776 1 H32 H21 BMRB bmse000776 1 H27 H22 BMRB bmse000776 1 H21 H23 BMRB bmse000776 1 H22 H24 BMRB bmse000776 1 H28 H25 BMRB bmse000776 1 H18 H26 BMRB bmse000776 1 H19 H27 BMRB bmse000776 1 H20 H28 BMRB bmse000776 1 H23 H29 BMRB bmse000776 1 H24 H30 BMRB bmse000776 1 H33 H31 BMRB bmse000776 1 H30 H32 BMRB bmse000776 1 H31 H33 BMRB bmse000776 1 O16 O16 ALATIS bmse000776 1 O17 O17 ALATIS bmse000776 1 O15 O15 ALATIS bmse000776 1 N13 N13 ALATIS bmse000776 1 N14 N14 ALATIS bmse000776 1 N12 N12 ALATIS bmse000776 1 N11 N11 ALATIS bmse000776 1 C8 C8 ALATIS bmse000776 1 C4 C4 ALATIS bmse000776 1 C7 C7 ALATIS bmse000776 1 C10 C10 ALATIS bmse000776 1 C9 C9 ALATIS bmse000776 1 C5 C5 ALATIS bmse000776 1 C2 C2 ALATIS bmse000776 1 C6 C6 ALATIS bmse000776 1 C1 C1 ALATIS bmse000776 1 C3 C3 ALATIS bmse000776 1 H29 H29 ALATIS bmse000776 1 H25 H25 ALATIS bmse000776 1 H26 H26 ALATIS bmse000776 1 H32 H32 ALATIS bmse000776 1 H27 H27 ALATIS bmse000776 1 H21 H21 ALATIS bmse000776 1 H22 H22 ALATIS bmse000776 1 H28 H28 ALATIS bmse000776 1 H18 H18 ALATIS bmse000776 1 H19 H19 ALATIS bmse000776 1 H20 H20 ALATIS bmse000776 1 H23 H23 ALATIS bmse000776 1 H24 H24 ALATIS bmse000776 1 H33 H33 ALATIS bmse000776 1 H30 H30 ALATIS bmse000776 1 H31 H31 ALATIS bmse000776 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 O16 C10 bmse000776 1 2 covalent SING O16 H33 bmse000776 1 3 covalent DOUB O17 C10 bmse000776 1 4 covalent DOUB O15 C9 bmse000776 1 5 covalent SING N13 C8 bmse000776 1 6 covalent SING N13 C9 bmse000776 1 7 covalent SING N13 H32 bmse000776 1 8 covalent SING N14 C7 bmse000776 1 9 covalent SING N14 C6 bmse000776 1 10 covalent SING N14 C1 bmse000776 1 11 covalent SING N12 C5 bmse000776 1 12 covalent DOUB N12 C6 bmse000776 1 13 covalent SING N11 C3 bmse000776 1 14 covalent SING N11 H30 bmse000776 1 15 covalent SING N11 H31 bmse000776 1 16 covalent SING C8 C4 bmse000776 1 17 covalent SING C8 C10 bmse000776 1 18 covalent SING C8 H29 bmse000776 1 19 covalent SING C4 C7 bmse000776 1 20 covalent SING C4 H25 bmse000776 1 21 covalent SING C4 H26 bmse000776 1 22 covalent DOUB C7 C5 bmse000776 1 23 covalent SING C9 C2 bmse000776 1 24 covalent SING C5 H27 bmse000776 1 25 covalent SING C2 C3 bmse000776 1 26 covalent SING C2 H21 bmse000776 1 27 covalent SING C2 H22 bmse000776 1 28 covalent SING C6 H28 bmse000776 1 29 covalent SING C1 H18 bmse000776 1 30 covalent SING C1 H19 bmse000776 1 31 covalent SING C1 H20 bmse000776 1 32 covalent SING C3 H23 bmse000776 1 33 covalent SING C3 H24 bmse000776 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 111677901 sid L-Anserine 'matching entry' bmse000776 1 yes PubChem 11444 cid L-Anserine 'matching entry' bmse000776 1 yes MDL MFCD00037001 ? L-Anserine 'matching entry' bmse000776 1 yes CAS 10030-52-1 ? L-Anserine 'matching entry' bmse000776 1 yes PubChem 154748 sid L-Anserine 'matching entry' bmse000776 1 yes MMCD cq_00863 ? L-Anserine 'matching entry' bmse000776 1 no PubChem 47794632 sid L-Anserine 'matching entry' bmse000776 1 no PubChem 6476047 sid L-Anserine 'matching entry' bmse000776 1 no PubChem 24890509 sid L-Anserine 'matching entry' bmse000776 1 no 'CAS Registry' 584-85-0 'registry number' L-Anserine 'matching entry' bmse000776 1 no Sigma-Aldrich A1131_SIGMA ? L-Anserine 'matching entry' bmse000776 1 no ChemBank SMP1_000024 ? L-Anserine 'matching entry' bmse000776 1 no EINECS 209-545-0 ? L-Anserine 'matching entry' bmse000776 1 no ChemDB 6045530 ? L-Anserine 'matching entry' bmse000776 1 no ChemIDplus 000584850 ? L-Anserine 'matching entry' bmse000776 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 bmse000776 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000776 _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 L-Anserine 'natural abundance' 1 $L-Anserine Solute 100 mM sigma/aldrich L-Anserine bmse000776 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000776 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000776 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000776 1 5 DSS ? ? ? Reference 500 uM ? ? bmse000776 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 bmse000776 _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 bmse000776 1 temperature 298 K bmse000776 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000776 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000776 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000776 1 Processing bmse000776 1 'Data analysis' bmse000776 1 'Peak picking' bmse000776 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000776 _Software.ID 2 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000776 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000776 2 'Peak picking' bmse000776 2 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 bmse000776 _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 bmse000776 _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 bmse000776 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000776 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000776 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000776 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000776 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000776 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000776 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000776 1 9 '2D [1H,13C]-HMQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000776 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' bmse000776 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000776 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000776 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000776 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000776 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000776 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000776 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000776 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000776 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000776 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000776 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000776 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000776 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000776 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000776 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000776 1 9 1H_13C_HMQC text/directory nmr/set01/ 'NMR experiment directory' bmse000776 1 9 1H_13C_HMQC.png image/png nmr/set01/spectra 'Spectral image' bmse000776 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 bmse000776 _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 bmse000776 1 C 13 DSS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000776 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 bmse000776 _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 bmse000776 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000776 1 3 '1D 13C' 1 $sample_1 bmse000776 1 4 '1D DEPT90' 1 $sample_1 bmse000776 1 5 '1D DEPT135' 1 $sample_1 bmse000776 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000776 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000776 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000776 1 9 '2D [1H,13C]-HMQC' 1 $sample_1 bmse000776 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 bmse000776 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 C8 C 13 56.187 1 C8 bmse000776 1 2 1 1 1 C4 C 13 28.750 1 C9 bmse000776 1 3 1 1 1 C7 C 13 132.950 1 C10 bmse000776 1 4 1 1 1 C10 C 13 179.632 1 C11 bmse000776 1 5 1 1 1 C9 C 13 174.341 1 C12 bmse000776 1 6 1 1 1 C5 C 13 123.909 1 C13 bmse000776 1 7 1 1 1 C2 C 13 34.694 1 C14 bmse000776 1 8 1 1 1 C6 C 13 139.430 1 C15 bmse000776 1 9 1 1 1 C1 C 13 35.016 1 C16 bmse000776 1 10 1 1 1 C3 C 13 38.326 1 C17 bmse000776 1 11 1 1 1 H29 H 1 4.484 1 H18 bmse000776 1 12 1 1 1 H25 H 1 3.027 4 H19 bmse000776 1 13 1 1 1 H25 H 1 3.214 4 H19 bmse000776 1 14 1 1 1 H26 H 1 3.027 4 H20 bmse000776 1 15 1 1 1 H26 H 1 3.215 4 H20 bmse000776 1 16 1 1 1 H27 H 1 7.057 1 H22 bmse000776 1 17 1 1 1 H21 H 1 2.678 1 H23 bmse000776 1 18 1 1 1 H22 H 1 2.678 1 H24 bmse000776 1 19 1 1 1 H28 H 1 8.164 1 H25 bmse000776 1 20 1 1 1 H18 H 1 3.760 1 H26 bmse000776 1 21 1 1 1 H19 H 1 3.760 1 H27 bmse000776 1 22 1 1 1 H20 H 1 3.760 1 H28 bmse000776 1 23 1 1 1 H23 H 1 3.214 4 H29 bmse000776 1 24 1 1 1 H24 H 1 3.214 4 H30 bmse000776 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 12 bmse000776 1 1 14 bmse000776 1 2 13 bmse000776 1 2 23 bmse000776 1 2 24 bmse000776 1 3 15 bmse000776 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 bmse000776 _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' 6493.50649350649 bmse000776 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 bmse000776 1 2 $software_2 bmse000776 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000776 1 2 bmse000776 1 3 bmse000776 1 4 bmse000776 1 5 bmse000776 1 6 bmse000776 1 7 bmse000776 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 bmse000776 1 2 1 0.5 integration bmse000776 1 3 1 0.5 integration bmse000776 1 4 3 0.5 integration bmse000776 1 5 3 0.5 integration bmse000776 1 6 1 0.5 integration bmse000776 1 7 2 0.5 integration bmse000776 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 8.164 s bmse000776 1 2 1 7.057 s bmse000776 1 3 1 4.484 q bmse000776 1 4 1 3.760 s bmse000776 1 5 1 3.214 m bmse000776 1 6 1 3.027 dd bmse000776 1 7 1 2.678 m bmse000776 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 8.164 1 1 1 1 H28 bmse000776 1 2 1 7.057 1 1 1 1 H27 bmse000776 1 3 1 4.484 1 1 1 1 H29 bmse000776 1 4 1 3.760 1 1 1 1 H18 bmse000776 1 4 1 3.760 1 1 1 1 H19 bmse000776 1 4 1 3.760 1 1 1 1 H20 bmse000776 1 5 1 3.214 1 1 1 1 H25 bmse000776 1 5 1 3.214 1 1 1 1 H26 bmse000776 1 5 1 3.214 1 1 1 1 H23 bmse000776 1 5 1 3.214 1 1 1 1 H24 bmse000776 1 6 1 3.027 1 1 1 1 H25 bmse000776 1 6 1 3.027 1 1 1 1 H26 bmse000776 1 7 1 2.678 1 1 1 1 H21 bmse000776 1 7 1 2.678 1 1 1 1 H22 bmse000776 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000776 1 2 bmse000776 1 3 bmse000776 1 4 bmse000776 1 5 bmse000776 1 6 bmse000776 1 7 bmse000776 1 8 bmse000776 1 9 bmse000776 1 10 bmse000776 1 11 bmse000776 1 12 bmse000776 1 13 bmse000776 1 14 bmse000776 1 15 bmse000776 1 16 bmse000776 1 17 bmse000776 1 18 bmse000776 1 19 bmse000776 1 20 bmse000776 1 21 bmse000776 1 22 bmse000776 1 23 bmse000776 1 24 bmse000776 1 25 bmse000776 1 26 bmse000776 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 23.577 Height bmse000776 1 2 25.383 Height bmse000776 1 3 6.943 Height bmse000776 1 4 8.575 Height bmse000776 1 5 8.210 Height bmse000776 1 6 6.501 Height bmse000776 1 7 100.261 Height bmse000776 1 8 10.283 Height bmse000776 1 9 13.190 Height bmse000776 1 10 14.754 Height bmse000776 1 11 35.183 Height bmse000776 1 12 30.549 Height bmse000776 1 13 24.002 Height bmse000776 1 14 10.194 Height bmse000776 1 15 10.170 Height bmse000776 1 16 7.574 Height bmse000776 1 17 6.961 Height bmse000776 1 18 2.402 Height bmse000776 1 19 4.297 Height bmse000776 1 20 8.409 Height bmse000776 1 21 13.896 Height bmse000776 1 22 13.891 Height bmse000776 1 23 14.503 Height bmse000776 1 24 7.466 Height bmse000776 1 25 4.336 Height bmse000776 1 26 1.793 Height bmse000776 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 8.164 bmse000776 1 2 1 7.057 bmse000776 1 3 1 4.497 bmse000776 1 4 1 4.487 bmse000776 1 5 1 4.479 bmse000776 1 6 1 4.470 bmse000776 1 7 1 3.759 bmse000776 1 8 1 3.238 bmse000776 1 9 1 3.227 bmse000776 1 10 1 3.222 bmse000776 1 11 1 3.208 bmse000776 1 12 1 3.203 bmse000776 1 13 1 3.197 bmse000776 1 14 1 3.050 bmse000776 1 15 1 3.033 bmse000776 1 16 1 3.020 bmse000776 1 17 1 3.002 bmse000776 1 18 1 2.738 bmse000776 1 19 1 2.724 bmse000776 1 20 1 2.705 bmse000776 1 21 1 2.692 bmse000776 1 22 1 2.677 bmse000776 1 23 1 2.663 bmse000776 1 24 1 2.650 bmse000776 1 25 1 2.630 bmse000776 1 26 1 2.618 bmse000776 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 bmse000776 _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 bmse000776 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 bmse000776 2 2 $software_2 bmse000776 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000776 2 2 bmse000776 2 3 bmse000776 2 4 bmse000776 2 5 bmse000776 2 6 bmse000776 2 7 bmse000776 2 8 bmse000776 2 9 bmse000776 2 10 bmse000776 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 1 179.632 bmse000776 2 2 1 174.341 bmse000776 2 3 1 139.430 bmse000776 2 4 1 132.950 bmse000776 2 5 1 123.909 bmse000776 2 6 1 56.187 bmse000776 2 7 1 38.326 bmse000776 2 8 1 35.016 bmse000776 2 9 1 34.694 bmse000776 2 10 1 28.750 bmse000776 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 1 179.632 1 1 1 1 C10 bmse000776 2 2 1 174.341 1 1 1 1 C9 bmse000776 2 3 1 139.430 1 1 1 1 C6 bmse000776 2 4 1 132.950 1 1 1 1 C7 bmse000776 2 5 1 123.909 1 1 1 1 C5 bmse000776 2 6 1 56.187 1 1 1 1 C8 bmse000776 2 7 1 38.326 1 1 1 1 C3 bmse000776 2 8 1 35.016 1 1 1 1 C1 bmse000776 2 9 1 34.694 1 1 1 1 C2 bmse000776 2 10 1 28.750 1 1 1 1 C4 bmse000776 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000776 2 2 bmse000776 2 3 bmse000776 2 4 bmse000776 2 5 bmse000776 2 6 bmse000776 2 7 bmse000776 2 8 bmse000776 2 9 bmse000776 2 10 bmse000776 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 59.644 Height bmse000776 2 2 60.825 Height bmse000776 2 3 70.022 Height bmse000776 2 4 56.826 Height bmse000776 2 5 74.023 Height bmse000776 2 6 104.116 Height bmse000776 2 7 110.983 Height bmse000776 2 8 95.377 Height bmse000776 2 9 94.236 Height bmse000776 2 10 87.700 Height bmse000776 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 1 179.656 bmse000776 2 2 1 174.365 bmse000776 2 3 1 139.451 bmse000776 2 4 1 132.971 bmse000776 2 5 1 123.931 bmse000776 2 6 1 56.206 bmse000776 2 7 1 38.343 bmse000776 2 8 1 35.035 bmse000776 2 9 1 34.712 bmse000776 2 10 1 28.770 bmse000776 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 bmse000776 _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 bmse000776 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 bmse000776 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000776 3 2 bmse000776 3 3 bmse000776 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 1 139.431 bmse000776 3 2 1 123.909 bmse000776 3 3 1 56.192 bmse000776 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 1 139.431 1 1 1 1 C6 bmse000776 3 2 1 123.909 1 1 1 1 C5 bmse000776 3 3 1 56.192 1 1 1 1 C8 bmse000776 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 bmse000776 _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 bmse000776 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 bmse000776 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000776 4 2 bmse000776 4 3 bmse000776 4 4 bmse000776 4 5 bmse000776 4 6 bmse000776 4 7 bmse000776 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 1 139.431 positive bmse000776 4 2 1 123.909 positive bmse000776 4 3 1 56.190 positive bmse000776 4 4 1 38.331 negative bmse000776 4 5 1 35.022 positive bmse000776 4 6 1 34.699 negative bmse000776 4 7 1 28.756 negative bmse000776 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 1 139.431 1 1 1 1 C6 bmse000776 4 2 1 123.909 1 1 1 1 C5 bmse000776 4 3 1 56.190 1 1 1 1 C8 bmse000776 4 4 1 38.331 1 1 1 1 C3 bmse000776 4 5 1 35.022 1 1 1 1 C1 bmse000776 4 6 1 34.699 1 1 1 1 C2 bmse000776 4 7 1 28.756 1 1 1 1 C4 bmse000776 4 stop_ save_ save_spectral_peak_1H_13C_HSQC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HSQC _Spectral_peak_list.Entry_ID bmse000776 _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' 6493.50649350649 bmse000776 5 2 C 13 'Full C' 18854.049891114 bmse000776 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 bmse000776 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000776 5 2 bmse000776 5 3 bmse000776 5 4 bmse000776 5 5 bmse000776 5 6 bmse000776 5 7 bmse000776 5 8 bmse000776 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 8.168 1JCH bmse000776 5 1 2 139.403 1JCH bmse000776 5 2 1 7.061 1JCH bmse000776 5 2 2 123.878 1JCH bmse000776 5 3 1 4.490 1JCH bmse000776 5 3 2 56.188 1JCH bmse000776 5 4 1 3.211 1JCH bmse000776 5 4 2 38.378 1JCH bmse000776 5 5 1 3.766 1JCH bmse000776 5 5 2 35.130 1JCH bmse000776 5 6 1 2.683 1JCH bmse000776 5 6 2 34.754 1JCH bmse000776 5 7 1 3.217 1JCH bmse000776 5 7 2 28.815 1JCH bmse000776 5 8 1 3.034 1JCH bmse000776 5 8 2 28.815 1JCH bmse000776 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 8.168 1 1 1 1 H28 bmse000776 5 1 2 139.403 1 1 1 1 C6 bmse000776 5 2 1 7.061 1 1 1 1 H27 bmse000776 5 2 2 123.878 1 1 1 1 C5 bmse000776 5 3 1 4.490 1 1 1 1 H29 bmse000776 5 3 2 56.188 1 1 1 1 C8 bmse000776 5 4 1 3.211 1 1 1 1 H23 bmse000776 5 4 1 3.211 1 1 1 1 H24 bmse000776 5 4 2 38.378 1 1 1 1 C3 bmse000776 5 5 1 3.766 1 1 1 1 H18 bmse000776 5 5 1 3.766 1 1 1 1 H19 bmse000776 5 5 1 3.766 1 1 1 1 H20 bmse000776 5 5 2 35.130 1 1 1 1 C1 bmse000776 5 6 1 2.683 1 1 1 1 H21 bmse000776 5 6 1 2.683 1 1 1 1 H22 bmse000776 5 6 2 34.754 1 1 1 1 C2 bmse000776 5 7 1 3.217 1 1 1 1 H25 bmse000776 5 7 1 3.217 1 1 1 1 H26 bmse000776 5 7 2 28.815 1 1 1 1 C4 bmse000776 5 8 1 3.034 1 1 1 1 H25 bmse000776 5 8 1 3.034 1 1 1 1 H26 bmse000776 5 8 2 28.815 1 1 1 1 C4 bmse000776 5 stop_ save_ save_spectral_peak_1H_13C_HMBC _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peak_1H_13C_HMBC _Spectral_peak_list.Entry_ID bmse000776 _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 7 _Spectral_peak_list.Experiment_name '2D [1H,13C]-HMBC' _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' 6493.50649350649 bmse000776 6 2 C 13 'Full C' 29664.5950108848 bmse000776 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_1 bmse000776 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000776 6 2 bmse000776 6 3 bmse000776 6 4 bmse000776 6 5 bmse000776 6 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 3.758 LR bmse000776 6 1 2 139.357 LR bmse000776 6 2 1 3.758 LR bmse000776 6 2 2 132.793 LR bmse000776 6 3 1 4.480 LR bmse000776 6 3 2 28.627 LR bmse000776 6 4 1 4.485 LR bmse000776 6 4 2 132.848 LR bmse000776 6 5 1 2.673 LR bmse000776 6 5 2 174.185 LR bmse000776 6 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 3.758 1 1 1 1 H18 bmse000776 6 1 1 3.758 1 1 1 1 H19 bmse000776 6 1 1 3.758 1 1 1 1 H20 bmse000776 6 1 2 139.357 1 1 1 1 C6 bmse000776 6 2 1 3.758 1 1 1 1 H18 bmse000776 6 2 1 3.758 1 1 1 1 H19 bmse000776 6 2 1 3.758 1 1 1 1 H20 bmse000776 6 2 2 132.793 1 1 1 1 C7 bmse000776 6 3 1 4.480 1 1 1 1 H29 bmse000776 6 3 2 28.627 1 1 1 1 C4 bmse000776 6 4 1 4.485 1 1 1 1 H29 bmse000776 6 4 2 132.848 1 1 1 1 C7 bmse000776 6 5 1 2.673 1 1 1 1 H21 bmse000776 6 5 1 2.673 1 1 1 1 H22 bmse000776 6 5 2 174.185 1 1 1 1 C9 bmse000776 6 stop_ save_