data_bmse000707 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000707 _Entry.Title N_acetyl_histidine _Entry.Version_type update _Entry.Submission_date 2010-03-11 _Entry.Accession_date 2010-03-11 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2010-03-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.7 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000707 _Entry.BMRB_internal_directory_name N_acetyl_histidine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre ? bmse000707 2 Mark Anderson E. bmse000707 3 John Markley L. bmse000707 4 Ravi Rapolu ? bmse000707 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 bmse000707 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000707 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 8 bmse000707 '1H chemical shifts' 8 bmse000707 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 . . 2010-03-11 2010-03-11 original BMRB 'Original spectra from MMC' bmse000707 2 . . 2010-08-06 2010-03-11 update Author '1H_13C_HSQC data updated' bmse000707 3 . . 2010-08-17 2010-03-11 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000707 4 . . 2010-11-12 2010-03-11 update BMRB 'Reset sweep widths to those found in parameter files' bmse000707 5 . . 2010-11-12 2010-03-11 update BMRB 'Updated chem comp Paramagnetic and Aromatic' bmse000707 6 . . 2011-01-31 2010-03-11 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000707 7 . . 2011-03-04 2010-03-11 update BMRB 'Fixed peak list ID issue' bmse000707 8 . . 2011-04-04 2010-03-11 update BMRB 'Added Provenance tag to chem_comp' bmse000707 9 . . 2011-04-11 2010-03-11 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000707 10 . . 2011-09-09 2010-03-11 update BMRB 'Brought up to date with latest Dictionary' bmse000707 11 . . 2011-12-14 2010-03-11 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000707 12 . . 2012-10-17 2010-03-11 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000707 13 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000707 14 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000707 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000707 _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. bmse000707 1 2 T. Barrett T. ? bmse000707 1 3 D. Benson D. A. bmse000707 1 4 S. Bryant S. H. bmse000707 1 5 K. Canese K. ? bmse000707 1 6 V. Chetvenin V. ? bmse000707 1 7 D. Church D. M. bmse000707 1 8 M. DiCuccio M. ? bmse000707 1 9 R. Edgar R. ? bmse000707 1 10 S. Federhen S. ? bmse000707 1 11 L. Geer L. Y. bmse000707 1 12 W. Helmberg W. ? bmse000707 1 13 Y. Kapustin Y. ? bmse000707 1 14 D. Kenton D. L. bmse000707 1 15 O. Khovayko O. ? bmse000707 1 16 D. Lipman D. J. bmse000707 1 17 T. Madden T. L. bmse000707 1 18 D. Maglott D. R. bmse000707 1 19 J. Ostell J. ? bmse000707 1 20 K. Pruitt K. D. bmse000707 1 21 G. Schuler G. D. bmse000707 1 22 L. Schriml L. M. bmse000707 1 23 E. Sequeira E. ? bmse000707 1 24 S. Sherry S. T. bmse000707 1 25 K. Sirotkin K. ? bmse000707 1 26 A. Souvorov A. ? bmse000707 1 27 G. Starchenko G. ? bmse000707 1 28 T. Suzek T. O. bmse000707 1 29 R. Tatusov R. ? bmse000707 1 30 T. Tatusova T. A. bmse000707 1 31 L. Bagner L. ? bmse000707 1 32 E. Yaschenko E. ? bmse000707 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000707 _Assembly.ID 1 _Assembly.Name N-acetyl-histidine _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 N-acetyl-histidine 1 $N-acetyl-histidine yes native no no bmse000707 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_N-acetyl-histidine _Entity.Sf_category entity _Entity.Sf_framecode N-acetyl-histidine _Entity.Entry_ID bmse000707 _Entity.ID 1 _Entity.Name N-acetyl-histidine _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 bmse000707 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 bmse000707 _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 $N-acetyl-histidine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000707 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 bmse000707 _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 $N-acetyl-histidine 'chemical synthesis' bmse000707 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 bmse000707 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name N-acetyl-histidine _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000707 _Chem_comp.InChI_code InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C8 H11 N3 O3' _Chem_comp.Formula_weight 197.19124 _Chem_comp.Formula_mono_iso_wt_nat 197.080041235 _Chem_comp.Formula_mono_iso_wt_13C 205.1068799374 _Chem_comp.Formula_mono_iso_wt_15N 200.0711459146 _Chem_comp.Formula_mono_iso_wt_13C_15N 208.097984617 _Chem_comp.Image_file_name bmse000707.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000707.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 N-Acetyl-L-histidine synonym bmse000707 1 'Histidine, N-acetyl-, L-' synonym bmse000707 1 'Histidine, N-acetyl-, l-' synonym bmse000707 1 .alpha.-N-Acetylhistidine synonym bmse000707 1 N-Acetyl-dl-histidine synonym bmse000707 1 'L-Histidine, N-acetyl-' synonym bmse000707 1 'l-Histidine, N-acetyl-' synonym bmse000707 1 .alpha.-N-Acetyl-L-histidine synonym bmse000707 1 N-Acetylhistidine synonym bmse000707 1 N2-Acetylhistidine synonym bmse000707 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/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14) ; INCHI na na bmse000707 1 InChI=1S/C8H11N3O3/c1-5(12)11-7(8(13)14)2-6-3-9-4-10-6/h3-4,7H,2H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t7-/m0/s1 INCHI ALATIS 3.003 bmse000707 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-acetamido-3-(1H-imidazol-5-yl)propanoic acid' PUBCHEM_IUPAC_NAME bmse000707 1 '2-acetamido-3-(1H-imidazol-5-yl)propionic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000707 1 '2-acetamido-3-(1H-imidazol-5-yl)propanoic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000707 1 '2-acetamido-3-(1H-imidazol-5-yl)propanoic acid' PUBCHEM_IUPAC_CAS_NAME bmse000707 1 '2-acetamido-3-(1H-imidazol-5-yl)propanoic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000707 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical CC(=O)NC(CC1=CN=CN1)C(=O)O bmse000707 1 isomeric CC(=O)NC(CC1=CN=CN1)C(=O)O bmse000707 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 O13 O 5.8475 1.3044 1 bmse000707 1 O14 O 4.1533 0.9442 2 bmse000707 1 O12 O 6.7985 0.9953 3 bmse000707 1 N11 N 6.2633 -0.6519 4 bmse000707 1 N10 N 2.8090 -1.2908 5 bmse000707 1 N9 N 2.3090 0.2480 6 bmse000707 1 C7 C 5.3122 -0.3429 7 bmse000707 1 C2 C 4.5691 -1.0120 8 bmse000707 1 C6 C 3.6180 -0.7030 9 bmse000707 1 C8 C 5.1043 0.6352 10 bmse000707 1 C3 C 3.3090 0.2480 11 bmse000707 1 C5 C 7.0064 0.0172 12 bmse000707 1 C4 C 2.0000 -0.7030 13 bmse000707 1 C1 C 7.9575 -0.2918 14 bmse000707 1 H22 H 5.4411 -0.9494 15 bmse000707 1 H18 H 4.2780 -1.5595 16 bmse000707 1 H19 H 5.0577 -1.3938 17 bmse000707 1 H24 H 6.3922 -1.2584 18 bmse000707 1 H23 H 2.8090 -1.9108 19 bmse000707 1 H20 H 3.6734 0.7496 20 bmse000707 1 H21 H 1.4103 -0.8946 21 bmse000707 1 H16 H 7.7659 -0.8815 22 bmse000707 1 H17 H 8.5472 -0.4834 23 bmse000707 1 H15 H 8.1491 0.2978 24 bmse000707 1 H25 H 5.7186 1.9108 25 bmse000707 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID O13 O1 BMRB bmse000707 1 O14 O2 BMRB bmse000707 1 O12 O3 BMRB bmse000707 1 N11 N4 BMRB bmse000707 1 N10 N5 BMRB bmse000707 1 N9 N6 BMRB bmse000707 1 C7 C7 BMRB bmse000707 1 C2 C8 BMRB bmse000707 1 C6 C9 BMRB bmse000707 1 C8 C10 BMRB bmse000707 1 C3 C11 BMRB bmse000707 1 C5 C12 BMRB bmse000707 1 C4 C13 BMRB bmse000707 1 C1 C14 BMRB bmse000707 1 H22 H15 BMRB bmse000707 1 H18 H16 BMRB bmse000707 1 H19 H17 BMRB bmse000707 1 H24 H18 BMRB bmse000707 1 H23 H19 BMRB bmse000707 1 H20 H20 BMRB bmse000707 1 H21 H21 BMRB bmse000707 1 H16 H22 BMRB bmse000707 1 H17 H23 BMRB bmse000707 1 H15 H24 BMRB bmse000707 1 H25 H25 BMRB bmse000707 1 O13 O13 ALATIS bmse000707 1 O14 O14 ALATIS bmse000707 1 O12 O12 ALATIS bmse000707 1 N11 N11 ALATIS bmse000707 1 N10 N10 ALATIS bmse000707 1 N9 N9 ALATIS bmse000707 1 C7 C7 ALATIS bmse000707 1 C2 C2 ALATIS bmse000707 1 C6 C6 ALATIS bmse000707 1 C8 C8 ALATIS bmse000707 1 C3 C3 ALATIS bmse000707 1 C5 C5 ALATIS bmse000707 1 C4 C4 ALATIS bmse000707 1 C1 C1 ALATIS bmse000707 1 H22 H22 ALATIS bmse000707 1 H18 H18 ALATIS bmse000707 1 H19 H19 ALATIS bmse000707 1 H24 H24 ALATIS bmse000707 1 H23 H23 ALATIS bmse000707 1 H20 H20 ALATIS bmse000707 1 H21 H21 ALATIS bmse000707 1 H16 H16 ALATIS bmse000707 1 H17 H17 ALATIS bmse000707 1 H15 H15 ALATIS bmse000707 1 H25 H25 ALATIS bmse000707 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 O13 C8 bmse000707 1 2 covalent SING O13 H25 bmse000707 1 3 covalent DOUB O14 C8 bmse000707 1 4 covalent DOUB O12 C5 bmse000707 1 5 covalent SING N11 C7 bmse000707 1 6 covalent SING N11 C5 bmse000707 1 7 covalent SING N11 H24 bmse000707 1 8 covalent SING N10 C6 bmse000707 1 9 covalent SING N10 C4 bmse000707 1 10 covalent SING N10 H23 bmse000707 1 11 covalent SING N9 C3 bmse000707 1 12 covalent DOUB N9 C4 bmse000707 1 13 covalent SING C7 C2 bmse000707 1 14 covalent SING C7 C8 bmse000707 1 15 covalent SING C7 H22 bmse000707 1 16 covalent SING C2 C6 bmse000707 1 17 covalent SING C2 H18 bmse000707 1 18 covalent SING C2 H19 bmse000707 1 19 covalent DOUB C6 C3 bmse000707 1 20 covalent SING C3 H20 bmse000707 1 21 covalent SING C5 C1 bmse000707 1 22 covalent SING C4 H21 bmse000707 1 23 covalent SING C1 H16 bmse000707 1 24 covalent SING C1 H17 bmse000707 1 25 covalent SING C1 H15 bmse000707 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 273260 cid N-acetyl-histidine 'matching entry' bmse000707 1 no PubChem 5542860 sid N-acetyl-histidine 'matching entry' bmse000707 1 no PubChem 5383909 sid N-acetyl-histidine 'matching entry' bmse000707 1 no PubChem 413540 sid N-acetyl-histidine 'matching entry' bmse000707 1 no PubChem 11135039 sid N-acetyl-histidine 'matching entry' bmse000707 1 no PubChem 47473789 sid N-acetyl-histidine 'matching entry' bmse000707 1 no PubChem 10363115 sid N-acetyl-histidine 'matching entry' bmse000707 1 no PubChem 10362881 sid N-acetyl-histidine 'matching entry' bmse000707 1 no 'CAS Registry' 2497-02-1 'registry number' N-acetyl-histidine 'matching entry' bmse000707 1 no ChemBank Oprea1_546052 ? N-acetyl-histidine 'matching entry' bmse000707 1 no ChemDB 4267919 ? N-acetyl-histidine 'matching entry' bmse000707 1 no DTP/NCI 118364 ? N-acetyl-histidine 'matching entry' bmse000707 1 no NIST 3582068990 ? N-acetyl-histidine 'matching entry' bmse000707 1 yes MMCD cq_01809 ? N-acetyl-histidine 'matching entry' bmse000707 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 bmse000707 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000707 _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.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 N-acetyl-histidine 'natural abundance' 1 $N-acetyl-histidine Solute 100 mM n/a N-acetyl-histidine n/a bmse000707 1 2 D2O ? 1 ? Solvent 100 % ? ? ? bmse000707 1 3 'sodium phosphate' ? 1 ? Buffer 50 mM ? ? ? bmse000707 1 4 'sodium azide' ? 1 ? Cytocide 500 uM ? ? ? bmse000707 1 5 DSS ? 1 ? Reference 500 uM ? ? ? bmse000707 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 bmse000707 _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 bmse000707 1 temperature 298 K bmse000707 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000707 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000707 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000707 1 Processing bmse000707 1 'Data analysis' bmse000707 1 'Peak picking' bmse000707 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000707 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000707 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000707 2 Processing bmse000707 2 'Data analysis' bmse000707 2 'Peak picking' bmse000707 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000707 _Software.ID 3 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000707 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000707 3 'Peak picking' bmse000707 3 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 bmse000707 _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 bmse000707 _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 bmse000707 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000707 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000707 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000707 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000707 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000707 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000707 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000707 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' bmse000707 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000707 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000707 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000707 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000707 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000707 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000707 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000707 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000707 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000707 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000707 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000707 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000707 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000707 1 8 HH_COSY text/directory nmr/set01/ 'NMR experiment directory' bmse000707 1 8 HH_COSY.png image/png nmr/set01/spectra 'Spectral image' bmse000707 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 bmse000707 _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 bmse000707 1 C 13 DSS 'methyl carbon' ppm 0.00 internal direct 1.000000000 bmse000707 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 bmse000707 _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 bmse000707 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000707 1 3 '1D 13C' 1 $sample_1 bmse000707 1 4 '1D DEPT90' 1 $sample_1 bmse000707 1 5 '1D DEPT135' 1 $sample_1 bmse000707 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000707 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000707 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000707 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_2 bmse000707 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 57.487 1 C7 bmse000707 1 2 1 1 1 C2 C 13 31.108 1 C8 bmse000707 1 3 1 1 1 C6 C 13 134.439 1 C9 bmse000707 1 4 1 1 1 C8 C 13 180.253 1 C10 bmse000707 1 5 1 1 1 C3 C 13 119.931 1 C11 bmse000707 1 6 1 1 1 C5 C 13 176.211 1 C12 bmse000707 1 7 1 1 1 C4 C 13 137.369 1 C13 bmse000707 1 8 1 1 1 C1 C 13 24.591 1 C14 bmse000707 1 9 1 1 1 H22 H 1 4.441 1 H15 bmse000707 1 10 1 1 1 H18 H 1 3.158 2 H16 bmse000707 1 11 1 1 1 H19 H 1 2.998 2 H17 bmse000707 1 12 1 1 1 H20 H 1 7.053 1 H20 bmse000707 1 13 1 1 1 H21 H 1 8.046 1 H21 bmse000707 1 14 1 1 1 H16 H 1 1.968 1 H22 bmse000707 1 15 1 1 1 H17 H 1 1.968 1 H23 bmse000707 1 16 1 1 1 H15 H 1 1.968 1 H24 bmse000707 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 10 bmse000707 1 1 11 bmse000707 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 bmse000707 _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 bmse000707 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 bmse000707 1 2 $software_2 bmse000707 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000707 1 2 bmse000707 1 3 bmse000707 1 4 bmse000707 1 5 bmse000707 1 6 bmse000707 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 0.5 integration bmse000707 1 2 1 integration bmse000707 1 3 1 integration bmse000707 1 4 1 integration bmse000707 1 5 1 integration bmse000707 1 6 3 integration bmse000707 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 8.046 d bmse000707 1 2 1 7.053 s bmse000707 1 3 1 4.441 q bmse000707 1 4 1 3.158 dd bmse000707 1 5 1 2.998 dd bmse000707 1 6 1 1.968 s bmse000707 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_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 8.046 1 1 1 H21 bmse000707 1 2 1 7.053 1 1 1 H20 bmse000707 1 3 1 4.441 1 1 1 H22 bmse000707 1 4 1 3.158 1 1 1 H18 bmse000707 1 4 1 3.158 1 1 1 H19 bmse000707 1 5 1 2.998 1 1 1 H18 bmse000707 1 5 1 2.998 1 1 1 H19 bmse000707 1 6 1 1.968 1 1 1 H16 bmse000707 1 6 1 1.968 1 1 1 H17 bmse000707 1 6 1 1.968 1 1 1 H15 bmse000707 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000707 1 2 bmse000707 1 3 bmse000707 1 4 bmse000707 1 5 bmse000707 1 6 bmse000707 1 7 bmse000707 1 8 bmse000707 1 9 bmse000707 1 10 bmse000707 1 11 bmse000707 1 12 bmse000707 1 13 bmse000707 1 14 bmse000707 1 15 bmse000707 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 9.920 Height bmse000707 1 2 13.054 Height bmse000707 1 3 5.730 Height bmse000707 1 4 6.653 Height bmse000707 1 5 6.794 Height bmse000707 1 6 5.814 Height bmse000707 1 7 7.032 Height bmse000707 1 8 7.348 Height bmse000707 1 9 10.625 Height bmse000707 1 10 10.000 Height bmse000707 1 11 10.498 Height bmse000707 1 12 10.160 Height bmse000707 1 13 7.442 Height bmse000707 1 14 7.091 Height bmse000707 1 15 101.544 Height bmse000707 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 8.046 bmse000707 1 2 1 7.052 bmse000707 1 3 1 4.453 bmse000707 1 4 1 4.444 bmse000707 1 5 1 4.436 bmse000707 1 6 1 4.427 bmse000707 1 7 1 3.176 bmse000707 1 8 1 3.168 bmse000707 1 9 1 3.147 bmse000707 1 10 1 3.137 bmse000707 1 11 1 3.021 bmse000707 1 12 1 3.004 bmse000707 1 13 1 2.992 bmse000707 1 14 1 2.974 bmse000707 1 15 1 1.966 bmse000707 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 bmse000707 _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 bmse000707 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 bmse000707 2 2 $software_2 bmse000707 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000707 2 2 bmse000707 2 3 bmse000707 2 4 bmse000707 2 5 bmse000707 2 6 bmse000707 2 7 bmse000707 2 8 bmse000707 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 1 180.253 bmse000707 2 2 1 176.211 bmse000707 2 3 1 137.369 bmse000707 2 4 1 134.439 bmse000707 2 5 1 119.931 bmse000707 2 6 1 57.487 bmse000707 2 7 1 31.108 bmse000707 2 8 1 24.591 bmse000707 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_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 1 180.253 1 1 1 C8 bmse000707 2 2 1 176.211 1 1 1 C5 bmse000707 2 3 1 137.369 1 1 1 C4 bmse000707 2 4 1 134.439 1 1 1 C6 bmse000707 2 5 1 119.931 1 1 1 C3 bmse000707 2 6 1 57.487 1 1 1 C7 bmse000707 2 7 1 31.108 1 1 1 C2 bmse000707 2 8 1 24.591 1 1 1 C1 bmse000707 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000707 2 2 bmse000707 2 3 bmse000707 2 4 bmse000707 2 5 bmse000707 2 6 bmse000707 2 7 bmse000707 2 8 bmse000707 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 52.542 Height bmse000707 2 2 51.849 Height bmse000707 2 3 85.586 Height bmse000707 2 4 43.229 Height bmse000707 2 5 77.921 Height bmse000707 2 6 98.079 Height bmse000707 2 7 88.766 Height bmse000707 2 8 111.372 Height bmse000707 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 1 180.271 bmse000707 2 2 1 176.234 bmse000707 2 3 1 137.391 bmse000707 2 4 1 134.459 bmse000707 2 5 1 119.954 bmse000707 2 6 1 57.508 bmse000707 2 7 1 31.127 bmse000707 2 8 1 24.610 bmse000707 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 bmse000707 _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 bmse000707 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 bmse000707 3 2 $software_2 bmse000707 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000707 3 2 bmse000707 3 3 bmse000707 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 1 137.369 bmse000707 3 2 1 119.93 bmse000707 3 3 1 57.488 bmse000707 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_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 1 137.369 1 1 1 C4 bmse000707 3 2 1 119.93 1 1 1 C3 bmse000707 3 3 1 57.488 1 1 1 C7 bmse000707 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 bmse000707 _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 bmse000707 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 bmse000707 4 2 $software_2 bmse000707 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000707 4 2 bmse000707 4 3 bmse000707 4 4 bmse000707 4 5 bmse000707 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 1 137.367 positive bmse000707 4 2 1 119.927 positive bmse000707 4 3 1 57.485 positive bmse000707 4 4 1 31.106 negative bmse000707 4 5 1 24.588 positive bmse000707 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_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 1 137.367 1 1 1 C4 bmse000707 4 2 1 119.927 1 1 1 C3 bmse000707 4 3 1 57.485 1 1 1 C7 bmse000707 4 4 1 31.106 1 1 1 C2 bmse000707 4 5 1 24.588 1 1 1 C1 bmse000707 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 bmse000707 _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 bmse000707 5 2 C 13 'Full C' 18854.049891114 bmse000707 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 bmse000707 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000707 5 2 bmse000707 5 3 bmse000707 5 4 bmse000707 5 5 bmse000707 5 6 bmse000707 5 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 8.043 bmse000707 5 1 2 137.2919 bmse000707 5 2 1 7.042 bmse000707 5 2 2 119.8263 bmse000707 5 3 1 4.44 bmse000707 5 3 2 57.4342 bmse000707 5 4 1 3.15 bmse000707 5 4 2 31.1023 bmse000707 5 5 1 3.003 bmse000707 5 5 2 31.0982 bmse000707 5 6 1 1.969 bmse000707 5 6 2 24.5949 bmse000707 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_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Details _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 8.043 1 1 1 H21 ? bmse000707 5 1 2 137.2919 1 1 1 C4 ? bmse000707 5 2 1 7.042 1 1 1 H20 ? bmse000707 5 2 2 119.8263 1 1 1 C3 ? bmse000707 5 3 1 4.44 1 1 1 H22 ? bmse000707 5 3 2 57.4342 1 1 1 C7 ? bmse000707 5 4 1 3.15 1 1 1 H18 'Long range coupling with peak(s) to c7' bmse000707 5 4 1 3.15 1 1 1 H19 'Long range coupling with peak(s) to c7' bmse000707 5 4 2 31.1023 1 1 1 C2 'Long range coupling with peak(s) to c7' bmse000707 5 5 1 3.003 1 1 1 H18 ? bmse000707 5 5 1 3.003 1 1 1 H19 ? bmse000707 5 5 2 31.0982 1 1 1 C2 ? bmse000707 5 6 1 1.969 1 1 1 H16 ? bmse000707 5 6 1 1.969 1 1 1 H17 ? bmse000707 5 6 1 1.969 1 1 1 H15 ? bmse000707 5 6 2 24.5949 1 1 1 C1 ? bmse000707 5 stop_ save_