data_bmse000039 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000039 _Entry.Title L_histidine _Entry.Version_type update _Entry.Submission_date 2006-02-23 _Entry.Accession_date 2006-02-23 _Entry.Last_release_date 2013-03-26 _Entry.Original_release_date 2006-02-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.31 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000039 _Entry.BMRB_internal_directory_name L_histidine loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Francisca Jofre F. ? bmse000039 2 Mark Anderson M. E. bmse000039 3 John Markley J. L. bmse000039 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 bmse000039 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000039 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 8 bmse000039 '1H chemical shifts' 7 bmse000039 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 . . 2006-02-23 2006-02-23 original BMRB 'Original spectra from MMC' bmse000039 2 . . 2007-01-15 2006-02-23 update Author 'Assignments provided by Brendan Hodis of MMC' bmse000039 3 . . 2007-07-13 2006-02-23 update BMRB '_Chem_comp_atom loop added to chem_comp saveframe' bmse000039 4 . . 2007-09-11 2006-02-23 update BMRB 'STAR format corrections' bmse000039 5 . . 2007-10-03 2006-02-23 update Author 'Transitions provided by Gareth Westler' bmse000039 6 . . 2008-03-17 2006-02-23 update BMRB 'Added, optionally populated, loop value _Peak_char.Coupling_pattern' bmse000039 7 . . 2008-10-21 2006-02-23 update BMRB 'Added assembly and entity information' bmse000039 8 . . 2008-11-03 2006-02-23 update BMRB 'Altered tag names due to dictionary update' bmse000039 9 . . 2009-07-20 2006-02-23 update BMRB 'Updated the InChI string to match PubChem' bmse000039 10 . . 2010-11-08 2006-02-23 update BMRB 'Reset sweep widths to those found in parameter files' bmse000039 11 . . 2010-11-09 2006-02-23 update BMRB 'Set NMR_STAR_version to correct version' bmse000039 12 . . 2010-11-30 2006-02-23 update BMRB 'Added 2 PDB IDs to Chem_comp_db_link' bmse000039 13 . . 2011-01-28 2006-02-23 update BMRB 'Reset Formula_mono_iso_wt_13C_15N' bmse000039 14 . . 2011-03-08 2006-02-23 update BMRB 'Removed previous assigned chemical shifts and peak lists' bmse000039 15 . . 2011-03-08 2006-02-23 update BMRB 'Replaced spectral data with new data and images' bmse000039 16 . . 2011-03-29 2006-02-23 update BMRB 'Added HSQC with short sweep widths to experiment list' bmse000039 17 . . 2011-03-29 2006-02-23 update BMRB 'Reprocessed assignments for new data' bmse000039 18 . . 2011-04-04 2006-02-23 update BMRB 'Added Provenance tag to chem_comp' bmse000039 19 . . 2011-09-09 2006-02-23 update BMRB 'Brought up to date with latest Dictionary' bmse000039 20 . . 2011-12-08 2006-02-23 update BMRB 'Changing chemcomp name from L-histidine for database consistency' bmse000039 21 . . 2011-12-14 2006-02-23 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000039 22 . . 2012-07-24 2006-02-23 update BMRB 'Fixed potential erros in assigned chemical shifts' bmse000039 23 . . 2012-09-13 2006-02-23 update BMRB 'Added PubChem SID 85164887 to database loop' bmse000039 24 . . 2012-10-17 2006-02-23 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000039 25 . . 2013-03-26 2006-02-23 update BMRB "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'" bmse000039 26 . . 2017-10-12 2017-10-12 update BMRB 'Remediated Experiment_file loop if present and standardized mol and png file tags.' bmse000039 27 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000039 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000039 _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. bmse000039 1 2 T. Barrett T. ? bmse000039 1 3 D. Benson D. A. bmse000039 1 4 S. Bryant S. H. bmse000039 1 5 K. Canese K. ? bmse000039 1 6 V. Chetvenin V. ? bmse000039 1 7 D. Church D. M. bmse000039 1 8 M. DiCuccio M. ? bmse000039 1 9 R. Edgar R. ? bmse000039 1 10 S. Federhen S. ? bmse000039 1 11 L. Geer L. Y. bmse000039 1 12 W. Helmberg W. ? bmse000039 1 13 Y. Kapustin Y. ? bmse000039 1 14 D. Kenton D. L. bmse000039 1 15 O. Khovayko O. ? bmse000039 1 16 D. Lipman D. J. bmse000039 1 17 T. Madden T. L. bmse000039 1 18 D. Maglott D. R. bmse000039 1 19 J. Ostell J. ? bmse000039 1 20 K. Pruitt K. D. bmse000039 1 21 G. Schuler G. D. bmse000039 1 22 L. Schriml L. M. bmse000039 1 23 E. Sequeira E. ? bmse000039 1 24 S. Sherry S. T. bmse000039 1 25 K. Sirotkin K. ? bmse000039 1 26 A. Souvorov A. ? bmse000039 1 27 G. Starchenko G. ? bmse000039 1 28 T. Suzek T. O. bmse000039 1 29 R. Tatusov R. ? bmse000039 1 30 T. Tatusova T. A. bmse000039 1 31 L. Bagner L. ? bmse000039 1 32 E. Yaschenko E. ? bmse000039 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000039 _Assembly.ID 1 _Assembly.Name L-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 L_histidine 1 $L_histidine yes native no no bmse000039 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_L_histidine _Entity.Sf_category entity _Entity.Sf_framecode L_histidine _Entity.Entry_ID bmse000039 _Entity.ID 1 _Entity.Name L-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 bmse000039 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 bmse000039 _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_histidine n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000039 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 bmse000039 _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_histidine 'chemical synthesis' bmse000039 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 bmse000039 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name L-Histidine _Chem_comp.Type non-polymer _Chem_comp.InChI_code InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic yes _Chem_comp.Formula 'C6 H9 N3 O2' _Chem_comp.Formula_weight 155.1545600000 _Chem_comp.Formula_mono_iso_wt_nat 155.069476549 _Chem_comp.Formula_mono_iso_wt_13C 161.089605576 _Chem_comp.Formula_mono_iso_wt_15N 158.060581228 _Chem_comp.Formula_mono_iso_wt_13C_15N 164.0807102551 _Chem_comp.Image_file_name bmse000039.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000039.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 (S)-4-(2-Amino-2-carboxyethyl)imidazole synonym bmse000039 1 '1H-Imidazole-4-alanine, (S)-' synonym bmse000039 1 L-beta-(4-Imidazolyl)alanin synonym bmse000039 1 Histidine synonym bmse000039 1 Glyoxaline-5-alanine synonym bmse000039 1 S-Histidine synonym bmse000039 1 'HISTIDINE, L-' synonym bmse000039 1 'alpha-Amino-1H-imidazole-4-propionic acid, (S)-' synonym bmse000039 1 (L)-Histidine synonym bmse000039 1 'L-Alanine, 3-(1H-imidazol-4-yl)-' synonym bmse000039 1 '(S)-alpha-Amino-1H-imidazole-4-propionic acid' synonym bmse000039 1 L-beta-(4-Imidazolyl)-alpha-alanin synonym bmse000039 1 Istidina synonym bmse000039 1 '1H-Imidazole-4-propanoic acid, alpha-amino-, (S)-' synonym bmse000039 1 4-(2-Amino-2-carboxyethyl)imidazole synonym bmse000039 1 L-Histidine synonym bmse000039 1 'alpha-Amino-4(or 5)-imidazolepropionic acid' synonym bmse000039 1 HIS synonym bmse000039 1 (S)-2-Amino-3-(4-imidazolyl)propionsaeure synonym bmse000039 1 Anti-rheuma synonym bmse000039 1 'Histidinum [INN-Latin]' synonym bmse000039 1 'Histidina [INN-Spanish]' synonym bmse000039 1 '(S)-alpha-Amino-1H-imidazole-4-propanoic acid' synonym bmse000039 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/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 ; INCHI na na bmse000039 1 InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 INCHI ALATIS 3.003 bmse000039 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 '(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid' IUPAC bmse000039 1 '(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid' IUPAC_TRADITIONAL bmse000039 1 '(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid' IUPAC_CAS bmse000039 1 '(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid' IUPAC_OPENEYE bmse000039 1 '(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid' IUPAC_SYSTEMATIC bmse000039 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID isomeric C1=C(NC=N1)C[C@@H](C(=O)O)N bmse000039 1 canonical C1=C(NC=N1)CC(C(=O)O)N bmse000039 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 C2 C 3.3090 0.6784 1 bmse000039 1 C3 C 2.0000 -0.2727 2 bmse000039 1 C1 C 4.5691 -0.5817 3 bmse000039 1 C4 C 3.6180 -0.2727 4 bmse000039 1 C5 C 5.3122 0.0874 5 bmse000039 1 C6 C 6.2633 -0.2216 6 bmse000039 1 N7 N 5.1043 1.0656 7 bmse000039 1 N9 N 2.8090 -0.8605 8 bmse000039 1 N8 N 2.3090 0.6784 9 bmse000039 1 O10 O 7.0064 0.4476 10 bmse000039 1 O11 O 6.4712 -1.1997 11 bmse000039 1 H14 H 3.6734 1.1800 12 bmse000039 1 H15 H 1.4103 -0.4643 13 bmse000039 1 H12 H 4.2780 -1.1291 14 bmse000039 1 H13 H 5.0577 -0.9634 15 bmse000039 1 H16 H 4.7226 0.2790 16 bmse000039 1 H17 H 5.5651 1.4805 17 bmse000039 1 H18 H 4.5147 1.2572 18 bmse000039 1 H19 H 2.8090 -1.4805 19 bmse000039 1 H20 H 7.5961 0.2560 20 bmse000039 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C2 C1 BMRB bmse000039 1 C3 C2 BMRB bmse000039 1 C1 C3 BMRB bmse000039 1 C4 C4 BMRB bmse000039 1 C5 C5 BMRB bmse000039 1 C6 C6 BMRB bmse000039 1 N7 N7 BMRB bmse000039 1 N9 N8 BMRB bmse000039 1 N8 N9 BMRB bmse000039 1 O10 O10 BMRB bmse000039 1 O11 O11 BMRB bmse000039 1 H14 H12 BMRB bmse000039 1 H15 H13 BMRB bmse000039 1 H12 H14 BMRB bmse000039 1 H13 H15 BMRB bmse000039 1 H16 H16 BMRB bmse000039 1 H17 H17 BMRB bmse000039 1 H18 H18 BMRB bmse000039 1 H19 H19 BMRB bmse000039 1 H20 H20 BMRB bmse000039 1 C2 C2 ALATIS bmse000039 1 C3 C3 ALATIS bmse000039 1 C1 C1 ALATIS bmse000039 1 C4 C4 ALATIS bmse000039 1 C5 C5 ALATIS bmse000039 1 C6 C6 ALATIS bmse000039 1 N7 N7 ALATIS bmse000039 1 N9 N9 ALATIS bmse000039 1 N8 N8 ALATIS bmse000039 1 O10 O10 ALATIS bmse000039 1 O11 O11 ALATIS bmse000039 1 H14 H14 ALATIS bmse000039 1 H15 H15 ALATIS bmse000039 1 H12 H12 ALATIS bmse000039 1 H13 H13 ALATIS bmse000039 1 H16 H16 ALATIS bmse000039 1 H17 H17 ALATIS bmse000039 1 H18 H18 ALATIS bmse000039 1 H19 H19 ALATIS bmse000039 1 H20 H20 ALATIS bmse000039 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 DOUB C2 C4 bmse000039 1 2 covalent SING C2 N8 bmse000039 1 3 covalent SING C2 H14 bmse000039 1 4 covalent SING C3 N9 bmse000039 1 5 covalent DOUB C3 N8 bmse000039 1 6 covalent SING C3 H15 bmse000039 1 7 covalent SING C1 C4 bmse000039 1 8 covalent SING C1 C5 bmse000039 1 9 covalent SING C1 H12 bmse000039 1 10 covalent SING C1 H13 bmse000039 1 11 covalent SING C4 N9 bmse000039 1 12 covalent SING C5 C6 bmse000039 1 13 covalent SING C5 N7 bmse000039 1 14 covalent SING C5 H16 bmse000039 1 15 covalent SING C6 O10 bmse000039 1 16 covalent DOUB C6 O11 bmse000039 1 17 covalent SING N7 H17 bmse000039 1 18 covalent SING N7 H18 bmse000039 1 19 covalent SING N9 H19 bmse000039 1 20 covalent SING O10 H20 bmse000039 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 85164887 sid L-Histidine 'matching entry' bmse000039 1 no PubChem 149204 sid L-Histidine 'matching entry' bmse000039 1 no PubChem 6274 cid L-Histidine 'matching entry' bmse000039 1 no PubChem 3435 sid L-Histidine 'matching entry' bmse000039 1 no KEGG C00135 'compound ID' L-Histidine 'matching entry' bmse000039 1 no 'CAS Registry' 150-35-6 'registry number' L-Histidine 'matching entry' bmse000039 1 no 'CAS Registry' 155304-24-8 'registry number' L-Histidine 'matching entry' bmse000039 1 no 'CAS Registry' 35479-49-3 'registry number' L-Histidine 'matching entry' bmse000039 1 no 'CAS Registry' 35558-59-9 'registry number' L-Histidine 'matching entry' bmse000039 1 no 'CAS Registry' 45955-20-2 'registry number' L-Histidine 'matching entry' bmse000039 1 no 'CAS Registry' 54166-13-1 'registry number' L-Histidine 'matching entry' bmse000039 1 no 'CAS Registry' 7006-35-1 'registry number' L-Histidine 'matching entry' bmse000039 1 no 'CAS Registry' 71-00-1 'registry number' L-Histidine 'matching entry' bmse000039 1 no CHEBI 15971 ? L-Histidine 'matching entry' bmse000039 1 no 'FEMA No.' 3694 ? L-Histidine 'matching entry' bmse000039 1 no EINECS 200-745-3 ? L-Histidine 'matching entry' bmse000039 1 no NSC 137773 ? L-Histidine 'matching entry' bmse000039 1 no HSDB 1810 ? L-Histidine 'matching entry' bmse000039 1 no PDB HIS 'Chemical Component' L-Histidine 'matching entry' bmse000039 1 no PDB HIS_LFOH 'Chemical Component' L-Histidine 'matching entry' bmse000039 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 bmse000039 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000039 _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-Histidine 'natural abundance' 1 $L_histidine Solute 100 mM sigma/aldrich L-Histidine bmse000039 1 2 D2O ? ? ? Solvent 100 % ? ? bmse000039 1 3 'sodium phosphate' ? ? ? Buffer 50 mM ? ? bmse000039 1 4 'sodium azide' ? ? ? Cytocide 500 uM ? ? bmse000039 1 5 DSS ? ? ? Reference 1 % ? ? bmse000039 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 bmse000039 _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 bmse000039 1 temperature 298 K bmse000039 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000039 _Software.ID 1 _Software.Name TopSpin _Software.Version 2.1 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000039 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000039 1 Processing bmse000039 1 'Data analysis' bmse000039 1 'Peak picking' bmse000039 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 bmse000039 _NMR_spectrometer.ID 1 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 500 save_ save_Bruker_DMX_400 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode Bruker_DMX_400 _NMR_spectrometer.Entry_ID bmse000039 _NMR_spectrometer.ID 2 _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID bmse000039 _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 bmse000039 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000039 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000039 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000039 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000039 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000039 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000039 1 8 '2D [1H,1H]-COSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000039 1 9 '2D [1H,13C]-HSQC SW small' yes 1 $sample_1 isotropic 1 $sample_conditions_1 2 $Bruker_DMX_400 bmse000039 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 1 text/directory nmr/set01/ 'NMR experiment directory' bmse000039 1 1 00.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000039 1 1 01.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000039 1 1 02.png image/png nmr/set01/spectra/1H 'Spectral image' bmse000039 1 2 2 text/directory nmr/set01/ 'NMR experiment directory' bmse000039 1 2 00.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000039 1 2 01.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000039 1 2 02.png image/png nmr/set01/spectra/HH_TOCSY 'Spectral image' bmse000039 1 3 3 text/directory nmr/set01/ 'NMR experiment directory' bmse000039 1 3 00.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000039 1 3 01.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000039 1 3 02.png image/png nmr/set01/spectra/13C 'Spectral image' bmse000039 1 4 4 text/directory nmr/set01/ 'NMR experiment directory' bmse000039 1 4 00.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000039 1 4 01.png image/png nmr/set01/spectra/DEPT_90 'Spectral image' bmse000039 1 5 5 text/directory nmr/set01/ 'NMR experiment directory' bmse000039 1 5 00.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000039 1 5 01.png image/png nmr/set01/spectra/DEPT_135 'Spectral image' bmse000039 1 6 6 text/directory nmr/set01/ 'NMR experiment directory' bmse000039 1 6 00.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000039 1 6 01.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000039 1 6 02.png image/png nmr/set01/spectra/1H_13C_HSQC 'Spectral image' bmse000039 1 7 7 text/directory nmr/set01/ 'NMR experiment directory' bmse000039 1 7 00.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000039 1 7 01.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000039 1 7 02.png image/png nmr/set01/spectra/1H_13C_HMBC 'Spectral image' bmse000039 1 8 8 text/directory nmr/set01/ 'NMR experiment directory' bmse000039 1 8 00.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000039 1 8 01.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000039 1 8 02.png image/png nmr/set01/spectra/HH_COSY 'Spectral image' bmse000039 1 9 9 text/directory nmr/set01/ 'NMR experiment directory' bmse000039 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 bmse000039 _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 bmse000039 1 C 13 DSS 'methyl carbons' ppm 0.00 internal direct 1.000000000 bmse000039 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 bmse000039 _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 bmse000039 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000039 1 3 '1D 13C' 1 $sample_1 bmse000039 1 4 '1D DEPT90' 1 $sample_1 bmse000039 1 5 '1D DEPT135' 1 $sample_1 bmse000039 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000039 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000039 1 8 '2D [1H,1H]-COSY' 1 $sample_1 bmse000039 1 9 '2D [1H,13C]-HSQC SW small' 1 $sample_1 bmse000039 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 bmse000039 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 C2 C 13 119.599 1 C1 bmse000039 1 2 1 1 1 C2 C 13 119.549 1 C1 bmse000039 1 3 1 1 1 C3 C 13 138.873 1 C2 bmse000039 1 4 1 1 1 C1 C 13 30.696 1 C3 bmse000039 1 5 1 1 1 C4 C 13 134.463 1 C4 bmse000039 1 6 1 1 1 C4 C 13 134.428 1 C4 bmse000039 1 7 1 1 1 C5 C 13 57.435 1 C5 bmse000039 1 8 1 1 1 C6 C 13 176.642 1 C6 bmse000039 1 9 1 1 1 H14 H 1 7.066 1 H12 bmse000039 1 10 1 1 1 H15 H 1 7.826 1 H13 bmse000039 1 11 1 1 1 H12 H 1 3.234 1 H14 bmse000039 1 12 1 1 1 H12 H 1 3.131 1 H14 bmse000039 1 13 1 1 1 H13 H 1 3.234 1 H15 bmse000039 1 14 1 1 1 H13 H 1 3.131 1 H15 bmse000039 1 15 1 1 1 H16 H 1 3.98 1 H16 bmse000039 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 bmse000039 _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 bmse000039 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 bmse000039 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000039 1 2 bmse000039 1 3 bmse000039 1 4 bmse000039 1 5 bmse000039 1 stop_ loop_ _Peak_general_char.Peak_ID _Peak_general_char.Intensity_val _Peak_general_char.Intensity_val_err _Peak_general_char.Measurement_method _Peak_general_char.Entry_ID _Peak_general_char.Spectral_peak_list_ID 1 0.2 ? integration bmse000039 1 2 0.4 ? integration bmse000039 1 3 0.6 ? integration bmse000039 1 4 1 0.5 integration bmse000039 1 5 1 0.5 integration bmse000039 1 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.826 ? bmse000039 1 2 1 7.066 ? bmse000039 1 3 1 3.98 q bmse000039 1 4 1 3.234 dd bmse000039 1 5 1 3.131 dd bmse000039 1 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.826 1 1 1 1 H15 bmse000039 1 2 1 7.066 1 1 1 1 H14 bmse000039 1 3 1 3.98 1 1 1 1 H16 bmse000039 1 4 1 3.234 1 1 1 1 H12 bmse000039 1 4 1 3.234 1 1 1 1 H13 bmse000039 1 5 1 3.131 1 1 1 1 H12 bmse000039 1 5 1 3.131 1 1 1 1 H13 bmse000039 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000039 1 2 bmse000039 1 3 bmse000039 1 4 bmse000039 1 5 bmse000039 1 6 bmse000039 1 7 bmse000039 1 8 bmse000039 1 9 bmse000039 1 10 bmse000039 1 11 bmse000039 1 12 bmse000039 1 13 bmse000039 1 14 bmse000039 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 39.997 Height bmse000039 1 2 99.723 Height bmse000039 1 3 48.318 Height bmse000039 1 4 62.597 Height bmse000039 1 5 62.883 Height bmse000039 1 6 50.517 Height bmse000039 1 7 50.385 Height bmse000039 1 8 50.780 Height bmse000039 1 9 94.728 Height bmse000039 1 10 89.971 Height bmse000039 1 11 88.538 Height bmse000039 1 12 86.656 Height bmse000039 1 13 49.774 Height bmse000039 1 14 47.259 Height bmse000039 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 7.826 bmse000039 1 2 1 7.067 bmse000039 1 3 1 3.992 bmse000039 1 4 1 3.983 bmse000039 1 5 1 3.977 bmse000039 1 6 1 3.968 bmse000039 1 7 1 3.252 bmse000039 1 8 1 3.243 bmse000039 1 9 1 3.221 bmse000039 1 10 1 3.212 bmse000039 1 11 1 3.153 bmse000039 1 12 1 3.138 bmse000039 1 13 1 3.122 bmse000039 1 14 1 3.107 bmse000039 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 bmse000039 _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 bmse000039 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 bmse000039 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000039 2 2 bmse000039 2 3 bmse000039 2 4 bmse000039 2 5 bmse000039 2 6 bmse000039 2 7 bmse000039 2 8 bmse000039 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 1 176.642 bmse000039 2 2 1 138.873 bmse000039 2 3 1 134.463 bmse000039 2 4 1 134.428 bmse000039 2 5 1 119.599 bmse000039 2 6 1 119.549 bmse000039 2 7 1 57.435 bmse000039 2 8 1 30.696 bmse000039 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 1 176.642 1 1 1 1 C6 bmse000039 2 2 1 138.873 1 1 1 1 C3 bmse000039 2 3 1 134.463 1 1 1 1 C4 bmse000039 2 4 1 134.428 1 1 1 1 C4 bmse000039 2 5 1 119.599 1 1 1 1 C2 bmse000039 2 6 1 119.549 1 1 1 1 C2 bmse000039 2 7 1 57.435 1 1 1 1 C5 bmse000039 2 8 1 30.696 1 1 1 1 C1 bmse000039 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000039 2 2 bmse000039 2 3 bmse000039 2 4 bmse000039 2 5 bmse000039 2 6 bmse000039 2 7 bmse000039 2 8 bmse000039 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 39.657 Height bmse000039 2 2 55.523 Height bmse000039 2 3 30.755 Height bmse000039 2 4 23.645 Height bmse000039 2 5 43.846 Height bmse000039 2 6 42.233 Height bmse000039 2 7 114.931 Height bmse000039 2 8 88.630 Height bmse000039 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 1 176.656 bmse000039 2 2 1 138.894 bmse000039 2 3 1 134.485 bmse000039 2 4 1 134.450 bmse000039 2 5 1 119.620 bmse000039 2 6 1 119.571 bmse000039 2 7 1 57.454 bmse000039 2 8 1 30.712 bmse000039 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 bmse000039 _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 bmse000039 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 bmse000039 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000039 3 2 bmse000039 3 3 bmse000039 3 4 bmse000039 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 1 138.872 bmse000039 3 2 1 119.596 bmse000039 3 3 1 119.547 bmse000039 3 4 1 57.432 bmse000039 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 1 138.872 1 1 1 1 C3 bmse000039 3 2 1 119.596 1 1 1 1 C2 bmse000039 3 3 1 119.547 1 1 1 1 C2 bmse000039 3 4 1 57.432 1 1 1 1 C5 bmse000039 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 bmse000039 _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 bmse000039 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 bmse000039 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000039 4 2 bmse000039 4 3 bmse000039 4 4 bmse000039 4 5 bmse000039 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 1 138.873 positive bmse000039 4 2 1 119.597 positive bmse000039 4 3 1 119.548 positive bmse000039 4 4 1 57.434 positive bmse000039 4 5 1 30.695 negative bmse000039 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 1 138.873 1 1 1 1 C3 bmse000039 4 2 1 119.597 1 1 1 1 C2 bmse000039 4 3 1 119.548 1 1 1 1 C2 bmse000039 4 4 1 57.434 1 1 1 1 C5 bmse000039 4 5 1 30.695 1 1 1 1 C1 bmse000039 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 bmse000039 _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 bmse000039 5 2 C 13 'Full C' 18854.049891114 bmse000039 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 bmse000039 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000039 5 2 bmse000039 5 3 bmse000039 5 4 bmse000039 5 5 bmse000039 5 6 bmse000039 5 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 7.828 1JCH bmse000039 5 1 2 138.81 1JCH bmse000039 5 2 1 7.068 1JCH bmse000039 5 2 2 119.492 1JCH bmse000039 5 3 1 3.983 1JCH bmse000039 5 3 2 57.428 1JCH bmse000039 5 4 1 3.223 1JCH bmse000039 5 4 2 30.67 1JCH bmse000039 5 5 1 3.143 1JCH bmse000039 5 5 2 30.67 1JCH bmse000039 5 6 1 3.984 LR bmse000039 5 6 2 30.734 LR bmse000039 5 stop_ loop_ _Assigned_peak_chem_shift.Peak_ID _Assigned_peak_chem_shift.Spectral_dim_ID _Assigned_peak_chem_shift.Val _Assigned_peak_chem_shift.Entity_assembly_ID _Assigned_peak_chem_shift.Entity_ID _Assigned_peak_chem_shift.Comp_index_ID _Assigned_peak_chem_shift.Comp_ID _Assigned_peak_chem_shift.Atom_ID _Assigned_peak_chem_shift.Entry_ID _Assigned_peak_chem_shift.Spectral_peak_list_ID 1 1 7.828 1 1 1 1 H15 bmse000039 5 1 2 138.81 1 1 1 1 C3 bmse000039 5 2 1 7.068 1 1 1 1 H14 bmse000039 5 2 2 119.492 1 1 1 1 C2 bmse000039 5 3 1 3.983 1 1 1 1 H16 bmse000039 5 3 2 57.428 1 1 1 1 C5 bmse000039 5 4 1 3.223 1 1 1 1 H12 bmse000039 5 4 1 3.223 1 1 1 1 H13 bmse000039 5 4 2 30.67 1 1 1 1 C1 bmse000039 5 5 1 3.143 1 1 1 1 H12 bmse000039 5 5 1 3.143 1 1 1 1 H13 bmse000039 5 5 2 30.67 1 1 1 1 C1 bmse000039 5 6 1 3.984 1 1 1 1 H16 bmse000039 5 6 2 30.734 1 1 1 1 C1 bmse000039 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 bmse000039 _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 bmse000039 6 2 C 13 'Full C' 29664.5950108848 bmse000039 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 bmse000039 6 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000039 6 2 bmse000039 6 3 bmse000039 6 4 bmse000039 6 5 bmse000039 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 3.986 LR bmse000039 6 1 2 134.416 LR bmse000039 6 2 1 3.244 LR bmse000039 6 2 2 134.414 LR bmse000039 6 3 1 3.123 LR bmse000039 6 3 2 134.414 LR bmse000039 6 4 1 3.122 LR bmse000039 6 4 2 119.639 LR bmse000039 6 5 1 3.229 LR bmse000039 6 5 2 119.645 LR bmse000039 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 3.986 1 1 1 1 H16 bmse000039 6 1 2 134.416 1 1 1 1 C4 bmse000039 6 2 1 3.244 1 1 1 1 H12 bmse000039 6 2 1 3.244 1 1 1 1 H13 bmse000039 6 2 2 134.414 1 1 1 1 C4 bmse000039 6 3 1 3.123 1 1 1 1 H12 bmse000039 6 3 1 3.123 1 1 1 1 H13 bmse000039 6 3 2 134.414 1 1 1 1 C4 bmse000039 6 4 1 3.122 1 1 1 1 H12 bmse000039 6 4 1 3.122 1 1 1 1 H13 bmse000039 6 4 2 119.639 1 1 1 1 C2 bmse000039 6 5 1 3.229 1 1 1 1 H12 bmse000039 6 5 1 3.229 1 1 1 1 H13 bmse000039 6 5 2 119.645 1 1 1 1 C2 bmse000039 6 stop_ save_