data_bmse000401 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID bmse000401 _Entry.Title ; DL-alpha,epsilon-Diaminopimelic ; _Entry.Version_type update _Entry.Submission_date 2008-02-01 _Entry.Accession_date 2008-02-01 _Entry.Last_release_date 2012-10-17 _Entry.Original_release_date 2008-02-01 _Entry.Origination author _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.DOI 10.13018/BMSE000401 loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.Middle_initials _Entry_author.Entry_ID 1 Qiu Cui . bmse000401 2 Ian Lewis . bmse000401 3 Francisca Jofre . bmse000401 4 Mark Anderson E. bmse000401 5 John Markley L. bmse000401 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 bmse000401 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 bmse000401 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 7 bmse000401 '1H chemical shifts' 8 bmse000401 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 23 . . 2017-12-19 2017-10-12 update BMRB 'InChI numbering updated according to ALATIS' bmse000401 22 . . 2017-10-12 2017-10-12 update BMRB ; Remediated Experiment_file loop if present and standardized mol and png file tags. ; bmse000401 21 . . 2012-10-17 2008-02-01 update BMRB 'Set all _Chem_comp_SMILES Types to lower case' bmse000401 20 . . 2012-09-13 2008-02-01 update BMRB 'Added PubChem SID 85165193 to database loop' bmse000401 19 . . 2011-12-14 2008-02-01 update BMRB 'Set Assembly.Name to match Chem_comp.name' bmse000401 18 . . 2011-09-21 2008-02-01 update BMRB 'Added base dir to data file path' bmse000401 17 . . 2011-09-21 2008-02-01 update BMRB 'Standardized Experiment_file data paths' bmse000401 16 . . 2011-09-09 2008-02-01 update BMRB 'Brought up to date with latest Dictionary' bmse000401 15 . . 2011-04-11 2008-02-01 update BMRB 'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char' bmse000401 14 . . 2011-04-04 2008-02-01 update BMRB 'Added Provenance tag to chem_comp' bmse000401 13 . . 2011-03-04 2008-02-01 update BMRB 'Fixed peak list ID issue' bmse000401 12 . . 2011-01-31 2008-02-01 update BMRB 'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C' bmse000401 11 . . 2010-11-30 2008-02-01 update BMRB 'Added 2 PDB IDs to Chem_comp_db_link' bmse000401 10 . . 2010-11-11 2008-02-01 update BMRB 'Reset sweep widths to those found in parameter files' bmse000401 9 . . 2009-07-20 2008-02-01 update BMRB 'Updated the InChI string to match PubChem' bmse000401 8 . . 2008-11-03 2008-02-01 update BMRB 'Altered tag names due to dictionary update' bmse000401 7 . . 2008-10-28 2008-02-01 update BMRB 'added image and structure file paths' bmse000401 6 . . 2008-10-21 2008-02-01 update BMRB 'Added assembly and entity information' bmse000401 5 . . 2008-10-21 2008-02-01 update BMRB 'Fixed IUPAC erroneous IUPAC names' bmse000401 4 . . 2008-07-09 2008-02-01 update BMRB 'fixed misplaced 2D coordinates' bmse000401 3 . . 2008-04-29 2008-02-01 update Author 'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre' bmse000401 2 . . 2008-02-28 2008-02-01 update BMRB 'Fixed mismatch between software ids and framecodes' bmse000401 1 . . 2008-02-01 2008-02-01 original BMRB 'Original spectra from MMC' bmse000401 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID bmse000401 _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. bmse000401 1 2 T. Barrett T. . bmse000401 1 3 D. Benson D. A. bmse000401 1 4 S. Bryant S. H. bmse000401 1 5 K. Canese K. . bmse000401 1 6 V. Chetvenin V. . bmse000401 1 7 D. Church D. M. bmse000401 1 8 M. DiCuccio M. . bmse000401 1 9 R. Edgar R. . bmse000401 1 10 S. Federhen S. . bmse000401 1 11 L. Geer L. Y. bmse000401 1 12 W. Helmberg W. . bmse000401 1 13 Y. Kapustin Y. . bmse000401 1 14 D. Kenton D. L. bmse000401 1 15 O. Khovayko O. . bmse000401 1 16 D. Lipman D. J. bmse000401 1 17 T. Madden T. L. bmse000401 1 18 D. Maglott D. R. bmse000401 1 19 J. Ostell J. . bmse000401 1 20 K. Pruitt K. D. bmse000401 1 21 G. Schuler G. D. bmse000401 1 22 L. Schriml L. M. bmse000401 1 23 E. Sequeira E. . bmse000401 1 24 S. Sherry S. T. bmse000401 1 25 K. Sirotkin K. . bmse000401 1 26 A. Souvorov A. . bmse000401 1 27 G. Starchenko G. . bmse000401 1 28 T. Suzek T. O. bmse000401 1 29 R. Tatusov R. . bmse000401 1 30 T. Tatusova T. A. bmse000401 1 31 L. Bagner L. . bmse000401 1 32 E. Yaschenko E. . bmse000401 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID bmse000401 _Assembly.ID 1 _Assembly.Name 'DL-alpha,epsilon-Diaminopimelic 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-alpha,epsilon-Diaminopimelic 1 $entity_1 yes native no no bmse000401 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID bmse000401 _Entity.ID 1 _Entity.Name 'DL-alpha,epsilon-Diaminopimelic 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 bmse000401 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 bmse000401 _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 $entity_1 n/a 'multiple natural sources' yes 'not applicable' n/a n/a n/a n/a n/a bmse000401 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 bmse000401 _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 $entity_1 'chemical synthesis' bmse000401 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 bmse000401 _Chem_comp.ID 1 _Chem_comp.Provenance PubChem _Chem_comp.Name 'DL-alpha,epsilon-Diaminopimelic acid' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code bmse000401 _Chem_comp.InChI_code ; InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ ; _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H14 N2 O4' _Chem_comp.Formula_weight 190.19706 _Chem_comp.Formula_mono_iso_wt_nat 190.0953569482 _Chem_comp.Formula_mono_iso_wt_13C 197.1188408128 _Chem_comp.Formula_mono_iso_wt_15N 192.0894267346 _Chem_comp.Formula_mono_iso_wt_13C_15N 199.1129105992 _Chem_comp.Image_file_name bmse000401.png _Chem_comp.Image_file_format png _Chem_comp.Struct_file_name bmse000401.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 '(2S,6R)-2,6-diaminoheptanedioic acid' synonym bmse000401 1 '2,6-Diaminoheptanedioic acid' synonym bmse000401 1 '2,6-Diaminopimelic Acid' synonym bmse000401 1 '2,6-Diaminopimelic acid' synonym bmse000401 1 '2,6-diaminoheptanedioic acid' synonym bmse000401 1 '2,6-diaminopimelic acid' synonym bmse000401 1 D,L-DAP synonym bmse000401 1 D,L-diaminopimelate synonym bmse000401 1 D,L-meso-diaminoheptanedioate synonym bmse000401 1 'DIAMINOPIMELIC ACID' synonym bmse000401 1 'DL-2,6-Diaminoheptanedioic acid' synonym bmse000401 1 'DL-alpha,epsilon-Diaminopimelic acid' synonym bmse000401 1 'Diaminopimelic acid' synonym bmse000401 1 'Heptanedioic acid, 2,6-diamino-' synonym bmse000401 1 L,L-2,6-diaminoheptanedioate synonym bmse000401 1 L,L-2,6-diaminopimelate synonym bmse000401 1 L,L-A2pm synonym bmse000401 1 L,L-DAP synonym bmse000401 1 L,L-diaminopimelate synonym bmse000401 1 LL-2,6-diaminoheptanedioate synonym bmse000401 1 LL-2,6-diaminopimelate synonym bmse000401 1 LL-A2pm synonym bmse000401 1 LL-DIAMINOPIMELATE synonym bmse000401 1 M-DAP synonym bmse000401 1 'dl-2,6-Diaminoheptanedioic acid' synonym bmse000401 1 meso-1-alpha,epsilon-diaminopimelate synonym bmse000401 1 meso-2,6-diaminoheptanedioate synonym bmse000401 1 meso-A2pm synonym bmse000401 1 meso-diaminoheptanedioate synonym bmse000401 1 meso-diaminopimelate synonym bmse000401 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/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) ; INCHI na na bmse000401 1 ; InChI=1S/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/t4-,5+ ; INCHI ALATIS 3.003 bmse000401 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 '2,6-diaminoheptanedioic acid' PUBCHEM_IUPAC_CAS_NAME bmse000401 1 '2,6-diaminoheptanedioic acid' PUBCHEM_IUPAC_NAME bmse000401 1 '2,6-diaminoheptanedioic acid' PUBCHEM_IUPAC_OPENEYE_NAME bmse000401 1 '2,6-diaminoheptanedioic acid' PUBCHEM_IUPAC_SYSTEMATIC_NAME bmse000401 1 '2,6-diaminopimelic acid' PUBCHEM_IUPAC_TRADITIONAL_NAME bmse000401 1 stop_ loop_ _Chem_comp_SMILES.Type _Chem_comp_SMILES.String _Chem_comp_SMILES.Entry_ID _Chem_comp_SMILES.Comp_ID canonical C(CC(C(=O)O)N)CC(C(=O)O)N bmse000401 1 isomeric C(CC(C(=O)O)N)CC(C(=O)O)N bmse000401 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 6.8671 1.8100 1 bmse000401 1 O12 O 2.5369 -2.6900 2 bmse000401 1 O11 O 6.0010 3.3100 3 bmse000401 1 O13 O 4.2690 -2.6900 4 bmse000401 1 N8 N 4.2690 2.3100 5 bmse000401 1 N9 N 2.5369 -0.6900 6 bmse000401 1 C1 C 4.2690 0.3100 7 bmse000401 1 C2 C 5.1350 0.8100 8 bmse000401 1 C3 C 4.2690 -0.6900 9 bmse000401 1 C4 C 5.1350 1.8100 10 bmse000401 1 C5 C 3.4030 -1.1900 11 bmse000401 1 C6 C 6.0010 2.3100 12 bmse000401 1 C7 C 3.4030 -2.1900 13 bmse000401 1 H14 H 4.0569 0.8926 14 bmse000401 1 H15 H 3.6584 0.2023 15 bmse000401 1 H16 H 5.3471 0.2274 16 bmse000401 1 H17 H 5.7456 0.9177 17 bmse000401 1 H18 H 4.4810 -1.2726 18 bmse000401 1 H19 H 4.8796 -0.5823 19 bmse000401 1 H20 H 5.1350 2.4300 20 bmse000401 1 H21 H 2.8660 -1.5000 21 bmse000401 1 H22 H 3.7321 2.0000 22 bmse000401 1 H23 H 4.2690 2.9300 23 bmse000401 1 H24 H 2.0000 -1.0000 24 bmse000401 1 H25 H 2.5369 -0.0700 25 bmse000401 1 H26 H 7.4040 2.1200 26 bmse000401 1 H27 H 2.5369 -3.3100 27 bmse000401 1 stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID C1 C7 BMRB bmse000401 1 C1 C1 ALATIS bmse000401 1 C2 C8 BMRB bmse000401 1 C2 C2 ALATIS bmse000401 1 C3 C9 BMRB bmse000401 1 C3 C3 ALATIS bmse000401 1 C4 C10 BMRB bmse000401 1 C4 C4 ALATIS bmse000401 1 C5 C11 BMRB bmse000401 1 C5 C5 ALATIS bmse000401 1 C6 C12 BMRB bmse000401 1 C6 C6 ALATIS bmse000401 1 C7 C13 BMRB bmse000401 1 C7 C7 ALATIS bmse000401 1 H14 H14 BMRB bmse000401 1 H14 H14 ALATIS bmse000401 1 H15 H15 BMRB bmse000401 1 H15 H15 ALATIS bmse000401 1 H16 H16 BMRB bmse000401 1 H16 H16 ALATIS bmse000401 1 H17 H17 BMRB bmse000401 1 H17 H17 ALATIS bmse000401 1 H18 H18 BMRB bmse000401 1 H18 H18 ALATIS bmse000401 1 H19 H19 BMRB bmse000401 1 H19 H19 ALATIS bmse000401 1 H20 H20 BMRB bmse000401 1 H20 H20 ALATIS bmse000401 1 H21 H21 BMRB bmse000401 1 H21 H21 ALATIS bmse000401 1 H22 H22 BMRB bmse000401 1 H22 H22 ALATIS bmse000401 1 H23 H23 BMRB bmse000401 1 H23 H23 ALATIS bmse000401 1 H24 H24 BMRB bmse000401 1 H24 H24 ALATIS bmse000401 1 H25 H25 BMRB bmse000401 1 H25 H25 ALATIS bmse000401 1 H26 H26 BMRB bmse000401 1 H26 H26 ALATIS bmse000401 1 H27 H27 BMRB bmse000401 1 H27 H27 ALATIS bmse000401 1 N8 N5 BMRB bmse000401 1 N8 N8 ALATIS bmse000401 1 N9 N6 BMRB bmse000401 1 N9 N9 ALATIS bmse000401 1 O10 O1 BMRB bmse000401 1 O10 O10 ALATIS bmse000401 1 O11 O3 BMRB bmse000401 1 O11 O11 ALATIS bmse000401 1 O12 O2 BMRB bmse000401 1 O12 O12 ALATIS bmse000401 1 O13 O4 BMRB bmse000401 1 O13 O13 ALATIS bmse000401 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 C6 bmse000401 1 2 covalent SING O10 H26 bmse000401 1 3 covalent SING O12 C7 bmse000401 1 4 covalent SING O12 H27 bmse000401 1 5 covalent DOUB O11 C6 bmse000401 1 6 covalent DOUB O13 C7 bmse000401 1 7 covalent SING N8 C4 bmse000401 1 8 covalent SING N8 H22 bmse000401 1 9 covalent SING N8 H23 bmse000401 1 10 covalent SING N9 C5 bmse000401 1 11 covalent SING N9 H24 bmse000401 1 12 covalent SING N9 H25 bmse000401 1 13 covalent SING C1 C2 bmse000401 1 14 covalent SING C1 C3 bmse000401 1 15 covalent SING C1 H14 bmse000401 1 16 covalent SING C1 H15 bmse000401 1 17 covalent SING C2 C4 bmse000401 1 18 covalent SING C2 H16 bmse000401 1 19 covalent SING C2 H17 bmse000401 1 20 covalent SING C3 C5 bmse000401 1 21 covalent SING C3 H18 bmse000401 1 22 covalent SING C3 H19 bmse000401 1 23 covalent SING C4 C6 bmse000401 1 24 covalent SING C4 H20 bmse000401 1 25 covalent SING C5 C7 bmse000401 1 26 covalent SING C5 H21 bmse000401 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 'CAS Registry' 14289-34-0 'registry number' 'DL-alpha,epsilon-Diaminopimelic acid' 'matching entry' bmse000401 1 no 'CAS Registry' 17121-19-6 'registry number' 'DL-alpha,epsilon-Diaminopimelic acid' 'matching entry' bmse000401 1 no 'CAS Registry' 583-93-7 'registry number' 'DL-alpha,epsilon-Diaminopimelic acid' 'matching entry' bmse000401 1 no 'CAS Registry' 922-54-3 'registry number' 'DL-alpha,epsilon-Diaminopimelic acid' 'matching entry' bmse000401 1 no ChEBI CHEBI:23673 . 'DL-alpha,epsilon-Diaminopimelic acid' 'matching entry' bmse000401 1 no ChemDB 4573380 . 'DL-alpha,epsilon-Diaminopimelic acid' 'matching entry' bmse000401 1 no ChemIDplus 000583937 . 'DL-alpha,epsilon-Diaminopimelic acid' 'matching entry' bmse000401 1 no ChemSpider 842 . 'DL-alpha,epsilon-Diaminopimelic acid' 'matching entry' bmse000401 1 no DTP/NCI 206278 . 'DL-alpha,epsilon-Diaminopimelic acid' 'matching entry' bmse000401 1 no DrugBank DB03590 . 'DL-alpha,epsilon-Diaminopimelic acid' 'matching entry' bmse000401 1 no EINECS 209-524-6 . 'DL-alpha,epsilon-Diaminopimelic acid' 'matching entry' bmse000401 1 no NIST 199702543 . 'DL-alpha,epsilon-Diaminopimelic acid' 'matching entry' bmse000401 1 no PDB 6CL 'Chemical Component' 'DL-alpha,epsilon-Diaminopimelic acid' 'matching entry' bmse000401 1 no PDB API 'Chemical Component' 'DL-alpha,epsilon-Diaminopimelic acid' 'matching entry' bmse000401 1 no PubChem 10341837 sid 'DL-alpha,epsilon-Diaminopimelic acid' 'matching entry' bmse000401 1 no PubChem 125476 sid 'DL-alpha,epsilon-Diaminopimelic acid' 'matching entry' bmse000401 1 no PubChem 154734 sid 'DL-alpha,epsilon-Diaminopimelic acid' 'matching entry' bmse000401 1 no PubChem 24439224 sid 'DL-alpha,epsilon-Diaminopimelic acid' 'matching entry' bmse000401 1 no PubChem 24893417 sid 'DL-alpha,epsilon-Diaminopimelic acid' 'matching entry' bmse000401 1 no PubChem 2916 sid 'DL-alpha,epsilon-Diaminopimelic acid' 'matching entry' bmse000401 1 no PubChem 2938 sid 'DL-alpha,epsilon-Diaminopimelic acid' 'matching entry' bmse000401 1 no PubChem 46506904 sid 'DL-alpha,epsilon-Diaminopimelic acid' 'matching entry' bmse000401 1 no PubChem 5293014 sid 'DL-alpha,epsilon-Diaminopimelic acid' 'matching entry' bmse000401 1 no PubChem 8146897 sid 'DL-alpha,epsilon-Diaminopimelic acid' 'matching entry' bmse000401 1 no PubChem 85165193 sid 'DL-alpha,epsilon-Diaminopimelic acid' 'matching entry' bmse000401 1 no PubChem 865 cid 'DL-alpha,epsilon-Diaminopimelic acid' 'matching entry' bmse000401 1 no Sigma-Aldrich D1377_SIGMA . 'DL-alpha,epsilon-Diaminopimelic acid' 'matching entry' bmse000401 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 bmse000401 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID bmse000401 _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-alpha,epsilon-Diaminopimelic acid' 'natural abundance' 1 $entity_1 Solute 100 mM sigma 'DL-alpha,epsilon-Diaminopimelic acid' bmse000401 1 2 D2O . 1 . Solvent 100 % . . bmse000401 1 3 'sodium phosphate' . 1 . Buffer 50 mM . . bmse000401 1 4 'sodium azide' . 1 . Cytocide 500 uM . . bmse000401 1 5 DSS . 1 . Reference 500 uM . . bmse000401 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 bmse000401 _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 bmse000401 1 temperature 298 K bmse000401 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID bmse000401 _Software.ID 1 _Software.Name NMRPipe loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000401 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Processing bmse000401 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID bmse000401 _Software.ID 2 _Software.Name XWIN-NMR _Software.Version 3.5 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' bmse000401 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID Collection bmse000401 2 'Data analysis' bmse000401 2 'Peak picking' bmse000401 2 Processing bmse000401 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID bmse000401 _Software.ID 3 _Software.Name NMRDraw _Software.Version 2.3 loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' bmse000401 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000401 3 'Peak picking' bmse000401 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID bmse000401 _Software.ID 4 _Software.Name NUTS _Software.Version '1D Version - 20060331' loop_ _Vendor.Name _Vendor.Entry_ID _Vendor.Software_ID 'Acorn NMR Inc.' bmse000401 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data analysis' bmse000401 4 'Peak picking' bmse000401 4 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 bmse000401 _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 bmse000401 _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 bmse000401 1 2 '2D [1H,1H]-TOCSY' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000401 1 3 '1D 13C' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000401 1 4 '1D DEPT90' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000401 1 5 '1D DEPT135' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000401 1 6 '2D [1H,13C]-HSQC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000401 1 7 '2D [1H,13C]-HMBC' yes 1 $sample_1 isotropic 1 $sample_conditions_1 1 $Bruker_DMX_500 bmse000401 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' bmse000401 1 1 1H.png image/png nmr/set01/spectra 'Spectral image' bmse000401 1 2 HH_TOCSY text/directory nmr/set01/ 'NMR experiment directory' bmse000401 1 2 HH_TOCSY.png image/png nmr/set01/spectra 'Spectral image' bmse000401 1 3 13C text/directory nmr/set01/ 'NMR experiment directory' bmse000401 1 3 13C.png image/png nmr/set01/spectra 'Spectral image' bmse000401 1 4 DEPT_90 text/directory nmr/set01/ 'NMR experiment directory' bmse000401 1 4 DEPT_90.png image/png nmr/set01/spectra 'Spectral image' bmse000401 1 5 DEPT_135 text/directory nmr/set01/ 'NMR experiment directory' bmse000401 1 5 DEPT_135.png image/png nmr/set01/spectra 'Spectral image' bmse000401 1 6 1H_13C_HSQC text/directory nmr/set01/ 'NMR experiment directory' bmse000401 1 6 1H_13C_HSQC.png image/png nmr/set01/spectra 'Spectral image' bmse000401 1 7 1H_13C_HMBC text/directory nmr/set01/ 'NMR experiment directory' bmse000401 1 7 1H_13C_HMBC.png image/png nmr/set01/spectra 'Spectral image' bmse000401 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 bmse000401 _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 C 13 DSS 'methyl protons' ppm 0.00 . indirect 0.251449530 bmse000401 1 H 1 DSS 'methyl protons' ppm 0.00 internal direct 1.000000000 bmse000401 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 bmse000401 _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 bmse000401 1 2 '2D [1H,1H]-TOCSY' 1 $sample_1 bmse000401 1 3 '1D 13C' 1 $sample_1 bmse000401 1 4 '1D DEPT90' 1 $sample_1 bmse000401 1 5 '1D DEPT135' 1 $sample_1 bmse000401 1 6 '2D [1H,13C]-HSQC' 1 $sample_1 bmse000401 1 7 '2D [1H,13C]-HMBC' 1 $sample_1 bmse000401 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 bmse000401 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.Auth_atom_ID _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 1 1 1 C1 C 13 22.863 C7 bmse000401 1 2 1 1 1 C2 C 13 32.873 C8 bmse000401 1 3 1 1 1 C3 C 13 32.873 C9 bmse000401 1 4 1 1 1 C4 C 13 57.12 C10 bmse000401 1 5 1 1 1 C5 C 13 57.12 C11 bmse000401 1 6 1 1 1 C6 C 13 177.588 C12 bmse000401 1 7 1 1 1 C7 C 13 177.588 C13 bmse000401 1 8 1 1 1 H14 H 1 1.465 H14 bmse000401 1 9 1 1 1 H15 H 1 1.464 H15 bmse000401 1 10 1 1 1 H16 H 1 1.905 H16 bmse000401 1 11 1 1 1 H17 H 1 1.905 H17 bmse000401 1 12 1 1 1 H18 H 1 1.905 H18 bmse000401 1 13 1 1 1 H19 H 1 1.905 H19 bmse000401 1 14 1 1 1 H20 H 1 3.738 H20 bmse000401 1 15 1 1 1 H21 H 1 3.738 H21 bmse000401 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 bmse000401 _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' 7002.80112044818 bmse000401 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 2 $software_2 bmse000401 1 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000401 1 2 bmse000401 1 3 bmse000401 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 2 integration bmse000401 1 2 4 integration bmse000401 1 3 2 integration bmse000401 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 3.738 qn bmse000401 1 2 1 1.905 m bmse000401 1 3 1 1.465 m bmse000401 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 3.738 1 1 1 H20 bmse000401 1 1 1 3.738 1 1 1 H21 bmse000401 1 2 1 1.905 1 1 1 H16 bmse000401 1 2 1 1.905 1 1 1 H17 bmse000401 1 2 1 1.905 1 1 1 H18 bmse000401 1 2 1 1.905 1 1 1 H19 bmse000401 1 3 1 1.465 1 1 1 H14 bmse000401 1 3 1 1.465 1 1 1 H15 bmse000401 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000401 1 2 bmse000401 1 3 bmse000401 1 4 bmse000401 1 5 bmse000401 1 6 bmse000401 1 7 bmse000401 1 8 bmse000401 1 9 bmse000401 1 10 bmse000401 1 11 bmse000401 1 12 bmse000401 1 13 bmse000401 1 14 bmse000401 1 15 bmse000401 1 16 bmse000401 1 17 bmse000401 1 18 bmse000401 1 19 bmse000401 1 20 bmse000401 1 21 bmse000401 1 22 bmse000401 1 23 bmse000401 1 24 bmse000401 1 25 bmse000401 1 26 bmse000401 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 50.675 Height bmse000401 1 2 97.354 Height bmse000401 1 3 87.906 Height bmse000401 1 4 54.911 Height bmse000401 1 5 37.881 Height bmse000401 1 6 14.332 Height bmse000401 1 7 18.690 Height bmse000401 1 8 22.524 Height bmse000401 1 9 59.791 Height bmse000401 1 10 53.935 Height bmse000401 1 11 81.350 Height bmse000401 1 12 81.031 Height bmse000401 1 13 98.850 Height bmse000401 1 14 97.518 Height bmse000401 1 15 65.676 Height bmse000401 1 16 59.029 Height bmse000401 1 17 35.190 Height bmse000401 1 18 27.100 Height bmse000401 1 19 14.379 Height bmse000401 1 20 9.737 Height bmse000401 1 21 18.096 Height bmse000401 1 22 45.338 Height bmse000401 1 23 62.873 Height bmse000401 1 24 43.312 Height bmse000401 1 25 23.589 Height bmse000401 1 26 10.387 Height bmse000401 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 3.763 bmse000401 1 2 1 3.750 bmse000401 1 3 1 3.738 bmse000401 1 4 1 3.724 bmse000401 1 5 1 3.714 bmse000401 1 6 1 1.955 bmse000401 1 7 1 1.944 bmse000401 1 8 1 1.937 bmse000401 1 9 1 1.926 bmse000401 1 10 1 1.921 bmse000401 1 11 1 1.915 bmse000401 1 12 1 1.911 bmse000401 1 13 1 1.904 bmse000401 1 14 1 1.893 bmse000401 1 15 1 1.883 bmse000401 1 16 1 1.876 bmse000401 1 17 1 1.863 bmse000401 1 18 1 1.849 bmse000401 1 19 1 1.834 bmse000401 1 20 1 1.821 bmse000401 1 21 1 1.498 bmse000401 1 22 1 1.481 bmse000401 1 23 1 1.465 bmse000401 1 24 1 1.450 bmse000401 1 25 1 1.433 bmse000401 1 26 1 1.419 bmse000401 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 bmse000401 _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' 27777.7777777778 bmse000401 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 2 $software_2 bmse000401 2 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000401 2 2 bmse000401 2 3 bmse000401 2 4 bmse000401 2 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 1 177.588 s bmse000401 2 2 1 57.12 s bmse000401 2 3 1 32.873 s bmse000401 2 4 1 22.863 s bmse000401 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 1 177.588 1 1 1 C6 bmse000401 2 1 1 177.588 1 1 1 C7 bmse000401 2 2 1 57.12 1 1 1 C4 bmse000401 2 2 1 57.12 1 1 1 C5 bmse000401 2 3 1 32.873 1 1 1 C2 bmse000401 2 3 1 32.873 1 1 1 C3 bmse000401 2 4 1 22.863 1 1 1 C1 bmse000401 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse000401 2 2 bmse000401 2 3 bmse000401 2 4 bmse000401 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 38.356 Height bmse000401 2 2 104.688 Height bmse000401 2 3 70.262 Height bmse000401 2 4 30.073 Height bmse000401 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 177.591 bmse000401 2 2 1 57.130 bmse000401 2 3 1 32.892 bmse000401 2 4 1 22.886 bmse000401 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 bmse000401 _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' 27662.5172890733 bmse000401 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 2 $software_2 bmse000401 3 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000401 3 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 57.108 s bmse000401 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 57.108 1 1 1 C4 bmse000401 3 1 1 57.108 1 1 1 C5 bmse000401 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 bmse000401 _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' 27662.5172890733 bmse000401 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 2 $software_2 bmse000401 4 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000401 4 2 bmse000401 4 3 bmse000401 4 stop_ loop_ _Peak_char.Peak_ID _Peak_char.Spectral_dim_ID _Peak_char.Chem_shift_val _Peak_char.Phase_val _Peak_char.Coupling_pattern _Peak_char.Entry_ID _Peak_char.Spectral_peak_list_ID 1 1 57.108 positive s bmse000401 4 2 1 32.861 negative s bmse000401 4 3 1 22.853 negative s bmse000401 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 57.108 1 1 1 C4 bmse000401 4 1 1 57.108 1 1 1 C5 bmse000401 4 2 1 32.861 1 1 1 C2 bmse000401 4 2 1 32.861 1 1 1 C3 bmse000401 4 3 1 22.853 1 1 1 C1 bmse000401 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 bmse000401 _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' 7002.80112044818 bmse000401 5 2 C 13 'Full C' 22434.0998317442 bmse000401 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 bmse000401 5 3 $software_3 bmse000401 5 stop_ loop_ _Peak.ID _Peak.Entry_ID _Peak.Spectral_peak_list_ID 1 bmse000401 5 2 bmse000401 5 3 bmse000401 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 3.757 bmse000401 5 1 2 56.888 bmse000401 5 2 1 1.924 bmse000401 5 2 2 32.492 bmse000401 5 3 1 1.487 bmse000401 5 3 2 22.703 bmse000401 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 3.757 1 1 1 H20 . bmse000401 5 1 1 3.757 1 1 1 H21 . bmse000401 5 1 2 56.888 1 1 1 C4 . bmse000401 5 1 2 56.888 1 1 1 C5 . bmse000401 5 2 1 1.924 1 1 1 H16 . bmse000401 5 2 1 1.924 1 1 1 H17 . bmse000401 5 2 1 1.924 1 1 1 H18 . bmse000401 5 2 1 1.924 1 1 1 H19 . bmse000401 5 2 2 32.492 1 1 1 C2 'Long range coupling with peak(s) to c7, 10, 11' bmse000401 5 2 2 32.492 1 1 1 C3 'Long range coupling with peak(s) to c7, 10, 11' bmse000401 5 3 1 1.487 1 1 1 H14 . bmse000401 5 3 1 1.487 1 1 1 H15 . bmse000401 5 3 2 22.703 1 1 1 C1 . bmse000401 5 stop_ save_