data_bmse000827 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000827 _Entry.Title DL_2_aminocaprylic_acid _Entry.Version_type update _Entry.Submission_date 2011-10-19 _Entry.Accession_date 2011-10-19 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2011-10-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.21 _Entry.Original_NMR_STAR_version 3.1.1.7 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000827 _Entry.BMRB_internal_directory_name DL_2_aminocaprylic_acid loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000827 2 Mark Anderson E. bmse000827 3 John Markley L. bmse000827 4 Melanie Ulrich E. bmse000827 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 bmse000827 2 metabolomics 'Biological Magnetic Resonance Bank' BMRB bmse000827 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000827 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 14 bmse000827 '1H chemical shifts' 12 bmse000827 stop_ loop_ _Release.Release_number _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 2011-10-19 2011-10-19 original BMRB 'Original spectra from MMC' bmse000827 2 2011-12-05 2011-10-19 update Author 'Assignments by na ?' bmse000827 3 2011-12-14 2011-10-19 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000827 4 2012-04-05 2011-10-19 update BMRB 'removed existing assignments, existing spectral peaks' bmse000827 5 2012-04-05 2011-10-19 update BMRB 'Updating or adding transitions and assignments - again' bmse000827 6 2012-07-24 2011-10-19 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000827 7 2012-09-13 2011-10-19 update BMRB 'Added PubChem SID 126596867 to database loop' bmse000827 8 2012-10-17 2011-10-19 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000827 9 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000827 10 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000827 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000827 _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. bmse000827 1 2 T. Barrett T. ? bmse000827 1 3 D. Benson D. A. bmse000827 1 4 S. Bryant S. H. bmse000827 1 5 K. Canese K. ? bmse000827 1 6 V. Chetvenin V. ? bmse000827 1 7 D. Church D. M. bmse000827 1 8 M. DiCuccio M. ? bmse000827 1 9 R. Edgar R. ? bmse000827 1 10 S. Federhen S. ? bmse000827 1 11 L. Geer L. Y. bmse000827 1 12 W. Helmberg W. ? bmse000827 1 13 Y. Kapustin Y. ? bmse000827 1 14 D. Kenton D. L. bmse000827 1 15 O. Khovayko O. ? bmse000827 1 16 D. Lipman D. J. bmse000827 1 17 T. Madden T. L. bmse000827 1 18 D. Maglott D. R. bmse000827 1 19 J. Ostell J. ? bmse000827 1 20 K. Pruitt K. D. bmse000827 1 21 G. Schuler G. D. bmse000827 1 22 L. Schriml L. M. bmse000827 1 23 E. Sequeira E. ? bmse000827 1 24 S. Sherry S. T. bmse000827 1 25 K. Sirotkin K. ? bmse000827 1 26 A. Souvorov A. ? bmse000827 1 27 G. Starchenko G. ? bmse000827 1 28 T. Suzek T. O. bmse000827 1 29 R. Tatusov R. ? bmse000827 1 30 T. Tatusova T. A. bmse000827 1 31 L. Bagner L. ? bmse000827 1 32 E. Yaschenko E. ? bmse000827 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000827 _Assembly.ID 1 _Assembly.Name 'DL-2-Aminocaprylic acid' _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 'DL-2-Aminocaprylic acid' 1 $DL-2-Aminocaprylic-acid yes native no no bmse000827 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DL-2-Aminocaprylic-acid _Entity.Sf_category entity _Entity.Sf_framecode DL-2-Aminocaprylic-acid _Entity.Entry_ID bmse000827 _Entity.ID 1 _Entity.Name 'DL-2-Aminocaprylic acid' _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 bmse000827 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 bmse000827 _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 $DL-2-Aminocaprylic-acid 'not applicable' bmse000827 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 bmse000827 _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 $DL-2-Aminocaprylic-acid 'chemical synthesis' bmse000827 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 bmse000827 _Chem_comp.ID 1 _Chem_comp.Name 'DL-2-Aminocaprylic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000827 _Chem_comp.InChI_code InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/m1/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H17 N O2' _Chem_comp.Formula_weight 159.22608 _Chem_comp.Formula_mono_iso_wt_nat 159.1259287951 _Chem_comp.Formula_mono_iso_wt_13C 167.1527674975 _Chem_comp.Formula_mono_iso_wt_15N 160.1229636883 _Chem_comp.Formula_mono_iso_wt_13C_15N 168.1498023907 _Chem_comp.Image_file_name bmse000827.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000827.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 'DL-2-Aminocaprylic acid' synonym bmse000827 1 'DL-2-Aminooctanoic acid' synonym bmse000827 1 '2-Aminooctanoic acid' synonym bmse000827 1 '2-Amino-DL-caprylic acid' synonym bmse000827 1 'DL-alpha-Aminocaprylic acid' synonym bmse000827 1 '(+-)-2-Aminooctanoic acid' synonym bmse000827 1 'dl-.alpha.-Amino-n-caprylic acid' synonym bmse000827 1 'Caprylic acid, alpha-amino-' synonym bmse000827 1 'Octanoic acid, 2-amino-' synonym bmse000827 1 'dl-2-Aminocaprylic acid' synonym bmse000827 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/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11) INCHI na na bmse000827 1 InChI=1S/C8H17NO2/c1-2-3-4-5-6-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)/t7-/m1/s1 INCHI ALATIS 3.003 bmse000827 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-aminooctanoic acid' PUBCHEM_IUPAC_NAME bmse000827 1 '2-aminocaprylic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000827 1 '2-aminooctanoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000827 1 '2-aminooctanoic acid' PUBCHEM_IUPAC_CAS_NAME bmse000827 1 '2-azanyloctanoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000827 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CCCCCCC(C(=O)O)N bmse000827 1 isomeric CCCCCCC(C(=O)O)N bmse000827 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 O10 O 6.3301 1.5000 1 bmse000827 1 O11 O 5.4641 3.0000 2 bmse000827 1 N9 N 3.7320 2.0000 3 bmse000827 1 C5 C 3.7320 0.0000 4 bmse000827 1 C4 C 3.7320 -1.0000 5 bmse000827 1 C6 C 4.5981 0.5000 6 bmse000827 1 C3 C 2.8660 -1.5000 7 bmse000827 1 C7 C 4.5981 1.5000 8 bmse000827 1 C2 C 2.8660 -2.5000 9 bmse000827 1 C1 C 2.0000 -3.0000 10 bmse000827 1 C8 C 5.4641 2.0000 11 bmse000827 1 H21 H 3.5200 0.5826 12 bmse000827 1 H22 H 3.1215 -0.1077 13 bmse000827 1 H19 H 3.9441 -1.5826 14 bmse000827 1 H20 H 4.3426 -0.8923 15 bmse000827 1 H23 H 4.8101 -0.0826 16 bmse000827 1 H24 H 5.2087 0.6077 17 bmse000827 1 H17 H 2.6540 -0.9174 18 bmse000827 1 H18 H 2.2554 -1.6077 19 bmse000827 1 H25 H 4.5981 2.3500 20 bmse000827 1 H15 H 3.0781 -3.0826 21 bmse000827 1 H16 H 3.4766 -2.3923 22 bmse000827 1 H14 H 1.6900 -2.4631 23 bmse000827 1 H12 H 1.4631 -3.3100 24 bmse000827 1 H13 H 2.3100 -3.5369 25 bmse000827 1 H26 H 3.1951 1.6900 26 bmse000827 1 H27 H 3.7320 2.6200 27 bmse000827 1 H28 H 6.8671 1.8100 28 bmse000827 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O10 O1 BMRB bmse000827 1 O11 O2 BMRB bmse000827 1 N9 N3 BMRB bmse000827 1 C5 C4 BMRB bmse000827 1 C4 C5 BMRB bmse000827 1 C6 C6 BMRB bmse000827 1 C3 C7 BMRB bmse000827 1 C7 C8 BMRB bmse000827 1 C2 C9 BMRB bmse000827 1 C1 C10 BMRB bmse000827 1 C8 C11 BMRB bmse000827 1 H21 H12 BMRB bmse000827 1 H22 H13 BMRB bmse000827 1 H19 H14 BMRB bmse000827 1 H20 H15 BMRB bmse000827 1 H23 H16 BMRB bmse000827 1 H24 H17 BMRB bmse000827 1 H17 H18 BMRB bmse000827 1 H18 H19 BMRB bmse000827 1 H25 H20 BMRB bmse000827 1 H15 H21 BMRB bmse000827 1 H16 H22 BMRB bmse000827 1 H14 H23 BMRB bmse000827 1 H12 H24 BMRB bmse000827 1 H13 H25 BMRB bmse000827 1 H26 H26 BMRB bmse000827 1 H27 H27 BMRB bmse000827 1 H28 H28 BMRB bmse000827 1 O10 O10 ALATIS bmse000827 1 O11 O11 ALATIS bmse000827 1 N9 N9 ALATIS bmse000827 1 C5 C5 ALATIS bmse000827 1 C4 C4 ALATIS bmse000827 1 C6 C6 ALATIS bmse000827 1 C3 C3 ALATIS bmse000827 1 C7 C7 ALATIS bmse000827 1 C2 C2 ALATIS bmse000827 1 C1 C1 ALATIS bmse000827 1 C8 C8 ALATIS bmse000827 1 H21 H21 ALATIS bmse000827 1 H22 H22 ALATIS bmse000827 1 H19 H19 ALATIS bmse000827 1 H20 H20 ALATIS bmse000827 1 H23 H23 ALATIS bmse000827 1 H24 H24 ALATIS bmse000827 1 H17 H17 ALATIS bmse000827 1 H18 H18 ALATIS bmse000827 1 H25 H25 ALATIS bmse000827 1 H15 H15 ALATIS bmse000827 1 H16 H16 ALATIS bmse000827 1 H14 H14 ALATIS bmse000827 1 H12 H12 ALATIS bmse000827 1 H13 H13 ALATIS bmse000827 1 H26 H26 ALATIS bmse000827 1 H27 H27 ALATIS bmse000827 1 H28 H28 ALATIS bmse000827 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 O10 C8 bmse000827 1 2 covalent SING O10 H28 bmse000827 1 3 covalent DOUB O11 C8 bmse000827 1 4 covalent SING N9 C7 bmse000827 1 5 covalent SING N9 H26 bmse000827 1 6 covalent SING N9 H27 bmse000827 1 7 covalent SING C5 C4 bmse000827 1 8 covalent SING C5 C6 bmse000827 1 9 covalent SING C5 H21 bmse000827 1 10 covalent SING C5 H22 bmse000827 1 11 covalent SING C4 C3 bmse000827 1 12 covalent SING C4 H19 bmse000827 1 13 covalent SING C4 H20 bmse000827 1 14 covalent SING C6 C7 bmse000827 1 15 covalent SING C6 H23 bmse000827 1 16 covalent SING C6 H24 bmse000827 1 17 covalent SING C3 C2 bmse000827 1 18 covalent SING C3 H17 bmse000827 1 19 covalent SING C3 H18 bmse000827 1 20 covalent SING C7 C8 bmse000827 1 21 covalent SING C7 H25 bmse000827 1 22 covalent SING C2 C1 bmse000827 1 23 covalent SING C2 H15 bmse000827 1 24 covalent SING C2 H16 bmse000827 1 25 covalent SING C1 H14 bmse000827 1 26 covalent SING C1 H12 bmse000827 1 27 covalent SING C1 H13 bmse000827 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 126596867 sid 'DL-2-Aminocaprylic acid' 'matching entry' bmse000827 1 yes PubChem 69522 cid 'DL-2-Aminocaprylic acid' 'matching entry' bmse000827 1 yes CAS 644-90-6 ? 'DL-2-Aminocaprylic acid' 'matching entry' bmse000827 1 yes PubChem 24853027 sid 'DL-2-Aminocaprylic acid' 'matching entry' bmse000827 1 yes 'MDL number' MFCD00008102 ? 'DL-2-Aminocaprylic acid' 'matching entry' bmse000827 1 yes 'EC Number' 211-424-2 ? 'DL-2-Aminocaprylic acid' 'matching entry' bmse000827 1 no PubChem 85291379 sid 'DL-2-Aminocaprylic acid' 'matching entry' bmse000827 1 no PubChem 4380228 sid 'DL-2-Aminocaprylic acid' 'matching entry' bmse000827 1 no PubChem 10531601 sid 'DL-2-Aminocaprylic acid' 'matching entry' bmse000827 1 no PubChem 211695 sid 'DL-2-Aminocaprylic acid' 'matching entry' bmse000827 1 no 'CAS Registry' 644-90-6 'registry number' 'DL-2-Aminocaprylic acid' 'matching entry' bmse000827 1 no 'CAS Registry' 2187-07-7 'registry number' 'DL-2-Aminocaprylic acid' 'matching entry' bmse000827 1 no Sigma-Aldrich 217700_ALDRICH ? 'DL-2-Aminocaprylic acid' 'matching entry' bmse000827 1 no EINECS 211-424-2 ? 'DL-2-Aminocaprylic acid' 'matching entry' bmse000827 1 no LipidMAPS LMFA01100056 ? 'DL-2-Aminocaprylic acid' 'matching entry' bmse000827 1 no ChemDB 6680153 ? 'DL-2-Aminocaprylic acid' 'matching entry' bmse000827 1 no ChemIDplus 000644906 ? 'DL-2-Aminocaprylic acid' 'matching entry' bmse000827 1 no 'NIST Chemistry WebBook' 2226804492 ? 'DL-2-Aminocaprylic acid' 'matching entry' bmse000827 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 bmse000827 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000827 _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 'DL-2-Aminocaprylic acid' 'natural abundance' 1 $DL-2-Aminocaprylic-acid Solute 100 mM Aldrich 'DL-2-Aminocaprylic acid' bmse000827 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000827 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000827 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000827 1 5 DSS ? ? ? Reference 0.1 % ? ? bmse000827 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 bmse000827 _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 11.59 pH bmse000827 1 temperature 298 K bmse000827 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000827 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000827 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000827 1 Processing bmse000827 1 'Data analysis' bmse000827 1 'Peak picking' bmse000827 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 bmse000827 _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 bmse000827 _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 bmse000827 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000827 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000827 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000827 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000827 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000827 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000827 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000827 1 9 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000827 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' bmse000827 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000827 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000827 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000827 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000827 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000827 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000827 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000827 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000827 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000827 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000827 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000827 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000827 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000827 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000827 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000827 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000827 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000827 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000827 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000827 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000827 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000827 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000827 1 9 1H_13C_HSQC_SW_small text/directory nmr/set01/ 'NMR experiment directory' bmse000827 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 bmse000827 _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 bmse000827 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000827 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 bmse000827 _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 bmse000827 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000827 1 3 '1D 13C' 1 $sample_1 bmse000827 1 4 '1D DEPT90' 1 $sample_1 bmse000827 1 5 '1D DEPT135' 1 $sample_1 bmse000827 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000827 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000827 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000827 1 9 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000827 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 bmse000827 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 C5 C 13 33.718 4 C4 bmse000827 1 2 1 1 1 C5 C 13 31.195 4 C4 bmse000827 1 3 1 1 1 C5 C 13 27.647 4 C4 bmse000827 1 4 1 1 1 C4 C 13 33.718 4 C5 bmse000827 1 5 1 1 1 C4 C 13 31.195 4 C5 bmse000827 1 6 1 1 1 C4 C 13 27.647 4 C5 bmse000827 1 7 1 1 1 C6 C 13 37.418 1 C6 bmse000827 1 8 1 1 1 C3 C 13 33.718 4 C7 bmse000827 1 9 1 1 1 C3 C 13 31.195 4 C7 bmse000827 1 10 1 1 1 C3 C 13 27.647 4 C7 bmse000827 1 11 1 1 1 C7 C 13 58.784 1 C8 bmse000827 1 12 1 1 1 C2 C 13 24.714 1 C9 bmse000827 1 13 1 1 1 C1 C 13 16.140 1 C10 bmse000827 1 14 1 1 1 C8 C 13 186.782 1 C11 bmse000827 1 15 1 1 1 H21 H 1 1.286 4 H12 bmse000827 1 16 1 1 1 H22 H 1 1.286 4 H13 bmse000827 1 17 1 1 1 H19 H 1 1.286 4 H14 bmse000827 1 18 1 1 1 H20 H 1 1.286 4 H15 bmse000827 1 19 1 1 1 H23 H 1 1.564 ? H16 bmse000827 1 20 1 1 1 H24 H 1 1.564 ? H17 bmse000827 1 21 1 1 1 H17 H 1 1.286 4 H18 bmse000827 1 22 1 1 1 H18 H 1 1.286 4 H19 bmse000827 1 23 1 1 1 H25 H 1 3.218 1 H20 bmse000827 1 24 1 1 1 H14 H 1 0.859 1 H23 bmse000827 1 25 1 1 1 H12 H 1 0.859 1 H24 bmse000827 1 26 1 1 1 H13 H 1 0.859 1 H25 bmse000827 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 1 bmse000827 1 1 4 bmse000827 1 1 8 bmse000827 1 2 2 bmse000827 1 2 5 bmse000827 1 2 9 bmse000827 1 3 3 bmse000827 1 3 6 bmse000827 1 3 10 bmse000827 1 4 15 bmse000827 1 4 16 bmse000827 1 4 17 bmse000827 1 4 18 bmse000827 1 4 21 bmse000827 1 4 22 bmse000827 1 5 19 bmse000827 1 5 20 bmse000827 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 bmse000827 _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 bmse000827 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 bmse000827 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000827 1 2 bmse000827 1 3 bmse000827 1 4 bmse000827 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 bmse000827 1 2 2 0.5 integration bmse000827 1 3 8 0.5 integration bmse000827 1 4 3 0.5 integration bmse000827 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 3.218 t bmse000827 1 2 1 1.564 m bmse000827 1 3 1 1.286 m bmse000827 1 4 1 0.859 t bmse000827 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 3.218 1 1 1 1 H25 bmse000827 1 2 1 1.564 1 1 1 1 H23 bmse000827 1 2 1 1.564 1 1 1 1 H24 bmse000827 1 3 1 1.286 1 1 1 1 H21 bmse000827 1 3 1 1.286 1 1 1 1 H22 bmse000827 1 3 1 1.286 1 1 1 1 H19 bmse000827 1 3 1 1.286 1 1 1 1 H20 bmse000827 1 3 1 1.286 1 1 1 1 H17 bmse000827 1 3 1 1.286 1 1 1 1 H18 bmse000827 1 4 1 0.859 1 1 1 1 H14 bmse000827 1 4 1 0.859 1 1 1 1 H12 bmse000827 1 4 1 0.859 1 1 1 1 H13 bmse000827 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000827 1 2 bmse000827 1 3 bmse000827 1 4 bmse000827 1 5 bmse000827 1 6 bmse000827 1 7 bmse000827 1 8 bmse000827 1 9 bmse000827 1 10 bmse000827 1 11 bmse000827 1 12 bmse000827 1 13 bmse000827 1 14 bmse000827 1 15 bmse000827 1 16 bmse000827 1 17 bmse000827 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 3.36 Height bmse000827 1 2 5.52 Height bmse000827 1 3 3.44 Height bmse000827 1 4 0.80 Height bmse000827 1 5 1.41 Height bmse000827 1 6 1.93 Height bmse000827 1 7 2.03 Height bmse000827 1 8 1.97 Height bmse000827 1 9 1.95 Height bmse000827 1 10 1.31 Height bmse000827 1 11 0.83 Height bmse000827 1 12 8.94 Height bmse000827 1 13 15.00 Height bmse000827 1 14 14.97 Height bmse000827 1 15 4.66 Height bmse000827 1 16 14.86 Height bmse000827 1 17 5.12 Height bmse000827 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 3.2270 bmse000827 1 2 1 3.2143 bmse000827 1 3 1 3.2014 bmse000827 1 4 1 1.6103 bmse000827 1 5 1 1.5983 bmse000827 1 6 1 1.5818 bmse000827 1 7 1 1.5694 bmse000827 1 8 1 1.5519 bmse000827 1 9 1 1.5382 bmse000827 1 10 1 1.5237 bmse000827 1 11 1 1.5101 bmse000827 1 12 1 1.2998 bmse000827 1 13 1 1.2880 bmse000827 1 14 1 1.2751 bmse000827 1 15 1 0.8686 bmse000827 1 16 1 0.8550 bmse000827 1 17 1 0.8412 bmse000827 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 bmse000827 _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 bmse000827 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 bmse000827 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000827 2 2 bmse000827 2 3 bmse000827 2 4 bmse000827 2 5 bmse000827 2 6 bmse000827 2 7 bmse000827 2 8 bmse000827 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 1 186.782 bmse000827 2 2 1 58.784 bmse000827 2 3 1 37.418 bmse000827 2 4 1 33.718 bmse000827 2 5 1 31.195 bmse000827 2 6 1 27.647 bmse000827 2 7 1 24.714 bmse000827 2 8 1 16.140 bmse000827 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 1 186.782 1 1 1 1 C8 bmse000827 2 2 1 58.784 1 1 1 1 C7 bmse000827 2 3 1 37.418 1 1 1 1 C6 bmse000827 2 4 1 33.718 1 1 1 1 C5 bmse000827 2 4 1 33.718 1 1 1 1 C4 bmse000827 2 4 1 33.718 1 1 1 1 C3 bmse000827 2 5 1 31.195 1 1 1 1 C5 bmse000827 2 5 1 31.195 1 1 1 1 C4 bmse000827 2 5 1 31.195 1 1 1 1 C3 bmse000827 2 6 1 27.647 1 1 1 1 C5 bmse000827 2 6 1 27.647 1 1 1 1 C4 bmse000827 2 6 1 27.647 1 1 1 1 C3 bmse000827 2 7 1 24.714 1 1 1 1 C2 bmse000827 2 8 1 16.140 1 1 1 1 C1 bmse000827 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000827 2 2 bmse000827 2 3 bmse000827 2 4 bmse000827 2 5 bmse000827 2 6 bmse000827 2 7 bmse000827 2 8 bmse000827 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 5.86 Height bmse000827 2 2 10.85 Height bmse000827 2 3 12.66 Height bmse000827 2 4 14.31 Height bmse000827 2 5 13.77 Height bmse000827 2 6 13.25 Height bmse000827 2 7 15.00 Height bmse000827 2 8 12.39 Height bmse000827 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 1 186.7822 bmse000827 2 2 1 58.7837 bmse000827 2 3 1 37.4183 bmse000827 2 4 1 33.7182 bmse000827 2 5 1 31.1948 bmse000827 2 6 1 27.6465 bmse000827 2 7 1 24.7137 bmse000827 2 8 1 16.1398 bmse000827 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 bmse000827 _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 bmse000827 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 bmse000827 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000827 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 58.782 bmse000827 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 58.782 1 1 1 1 C7 bmse000827 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 bmse000827 _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 bmse000827 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 bmse000827 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000827 4 2 bmse000827 4 3 bmse000827 4 4 bmse000827 4 5 bmse000827 4 6 bmse000827 4 7 bmse000827 4 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 58.784 bmse000827 4 2 1 37.421 bmse000827 4 3 1 33.722 bmse000827 4 4 1 31.199 bmse000827 4 5 1 27.650 bmse000827 4 6 1 24.716 bmse000827 4 7 1 16.139 bmse000827 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 58.784 1 1 1 1 C7 bmse000827 4 2 1 37.421 1 1 1 1 C6 bmse000827 4 3 1 33.722 1 1 1 1 C5 bmse000827 4 3 1 33.722 1 1 1 1 C4 bmse000827 4 3 1 33.722 1 1 1 1 C3 bmse000827 4 4 1 31.199 1 1 1 1 C5 bmse000827 4 4 1 31.199 1 1 1 1 C4 bmse000827 4 4 1 31.199 1 1 1 1 C3 bmse000827 4 5 1 27.650 1 1 1 1 C5 bmse000827 4 5 1 27.650 1 1 1 1 C4 bmse000827 4 5 1 27.650 1 1 1 1 C3 bmse000827 4 6 1 24.716 1 1 1 1 C2 bmse000827 4 7 1 16.139 1 1 1 1 C1 bmse000827 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 bmse000827 _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 bmse000827 5 2 C 13 'Full C' 18854.049891114 bmse000827 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 bmse000827 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000827 5 2 bmse000827 5 3 bmse000827 5 4 bmse000827 5 5 bmse000827 5 6 bmse000827 5 7 bmse000827 5 8 bmse000827 5 9 bmse000827 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 3.211 1JCH bmse000827 5 1 2 58.800 1JCH bmse000827 5 2 1 1.552 1JCH bmse000827 5 2 2 37.412 1JCH bmse000827 5 3 1 1.275 1JCH bmse000827 5 3 2 33.691 1JCH bmse000827 5 4 1 1.294 1JCH bmse000827 5 4 2 31.200 1JCH bmse000827 5 5 1 1.290 1JCH bmse000827 5 5 2 27.651 1JCH bmse000827 5 6 1 1.277 1JCH bmse000827 5 6 2 24.731 1JCH bmse000827 5 7 1 0.852 1JCH bmse000827 5 7 2 16.134 1JCH bmse000827 5 8 1 0.861 LR bmse000827 5 8 2 24.66 LR bmse000827 5 9 ? ? LR bmse000827 5 9 2 16.23 LR bmse000827 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 3.211 1 1 1 1 H25 bmse000827 5 1 2 58.800 1 1 1 1 C7 bmse000827 5 2 1 1.552 1 1 1 1 H23 bmse000827 5 2 1 1.552 1 1 1 1 H24 bmse000827 5 2 2 37.412 1 1 1 1 C6 bmse000827 5 3 1 1.275 1 1 1 1 H21 bmse000827 5 3 1 1.275 1 1 1 1 H22 bmse000827 5 3 1 1.275 1 1 1 1 H19 bmse000827 5 3 1 1.275 1 1 1 1 H20 bmse000827 5 3 1 1.275 1 1 1 1 H17 bmse000827 5 3 1 1.275 1 1 1 1 H18 bmse000827 5 3 2 33.691 1 1 1 1 C5 bmse000827 5 3 2 33.691 1 1 1 1 C4 bmse000827 5 3 2 33.691 1 1 1 1 C3 bmse000827 5 4 1 1.294 1 1 1 1 H21 bmse000827 5 4 1 1.294 1 1 1 1 H22 bmse000827 5 4 1 1.294 1 1 1 1 H19 bmse000827 5 4 1 1.294 1 1 1 1 H20 bmse000827 5 4 1 1.294 1 1 1 1 H17 bmse000827 5 4 1 1.294 1 1 1 1 H18 bmse000827 5 4 2 31.200 1 1 1 1 C5 bmse000827 5 4 2 31.200 1 1 1 1 C4 bmse000827 5 4 2 31.200 1 1 1 1 C3 bmse000827 5 5 1 1.290 1 1 1 1 H21 bmse000827 5 5 1 1.290 1 1 1 1 H22 bmse000827 5 5 1 1.290 1 1 1 1 H19 bmse000827 5 5 1 1.290 1 1 1 1 H20 bmse000827 5 5 1 1.290 1 1 1 1 H17 bmse000827 5 5 1 1.290 1 1 1 1 H18 bmse000827 5 5 2 27.651 1 1 1 1 C5 bmse000827 5 5 2 27.651 1 1 1 1 C4 bmse000827 5 5 2 27.651 1 1 1 1 C3 bmse000827 5 6 1 1.277 1 1 1 1 H15 bmse000827 5 6 1 1.277 1 1 1 1 H16 bmse000827 5 6 2 24.731 1 1 1 1 C2 bmse000827 5 7 1 0.852 1 1 1 1 H14 bmse000827 5 7 1 0.852 1 1 1 1 H12 bmse000827 5 7 1 0.852 1 1 1 1 H13 bmse000827 5 7 2 16.134 1 1 1 1 C1 bmse000827 5 8 1 0.861 1 1 1 1 H14 bmse000827 5 8 1 0.861 1 1 1 1 H12 bmse000827 5 8 1 0.861 1 1 1 1 H13 bmse000827 5 8 2 24.66 1 1 1 1 C2 bmse000827 5 9 ? ? 1 1 1 1 ? bmse000827 5 9 2 16.23 1 1 1 1 C1 bmse000827 5 stop_ save_