data_6145 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6145 _Entry.Title ; The pyrophosphate cage: the structure of the nisin/lipid II complex provides a blueprint for novel antibiotics ; _Entry.Type macromolecule _Entry.Version_type new _Entry.Submission_date 2004-03-16 _Entry.Accession_date 2004-03-17 _Entry.Last_release_date 2004-10-15 _Entry.Original_release_date 2004-10-15 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Shang-Te Hsu . D. . 6145 2 Eefjan Breukink . . . 6145 3 Eugene Tischenko . . . 6145 4 Mandy Lutters . A.G. . 6145 5 Ben 'de Kruijff' . . . 6145 6 Robert Kaptein . . . 6145 7 ALexandre Bonvin . M.J.J. . 6145 8 Nico 'van Nuland' . A.J. . 6145 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6145 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 62 6145 '31P chemical shifts' 2 6145 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 . . 2004-10-15 2004-03-16 original author . 6145 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 6144 'nisin monomer' 6145 BMRB 6146 'nisin/3LII complex' 6145 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6145 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15361862 _Citation.Full_citation . _Citation.Title ; The nisin-lipid II complex reveals a pyrophosphate cage that provides a blueprint for novel antibiotics. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Struct. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 11 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 963 _Citation.Page_last 967 _Citation.Year 2004 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Shang-Te Hsu . D. . 6145 1 2 Eefjan Breukink . . . 6145 1 3 Eugene Tischenko . . . 6145 1 4 Mandy Lutters . A.G. . 6145 1 5 Ben 'de Kruijff' . . . 6145 1 6 Robert Kaptein . . . 6145 1 7 Alexandre Bonvin . M.J.J. . 6145 1 8 Nico 'van Nuland' . A.J. . 6145 1 stop_ save_ save_references _Citation.Sf_category citations _Citation.Sf_framecode references _Citation.Entry_ID 6145 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12056898 _Citation.Full_citation ; Hsu ST, Breukink E, de Kruijff B, Kaptein R, Bonvin AM, van Nuland NA. Biochemistry. 2002 Jun 18;41(24):7670-6. ; _Citation.Title . _Citation.Status . _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 41 _Citation.Journal_issue 24 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 7670 _Citation.Page_last 7676 _Citation.Year 2002 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Shang-Te Hsu . D. . 6145 2 2 Eefjan Breukink . . . 6145 2 3 Ben 'de Kruijff' . . . 6145 2 4 Robert Kaptein . . . 6145 2 5 Alexandre Bonvin . M.J.J. . 6145 2 6 Nico 'van Nuland' . A.J. . 6145 2 stop_ save_ save_references_1 _Citation.Sf_category citations _Citation.Sf_framecode references_1 _Citation.Entry_ID 6145 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 12663672 _Citation.Full_citation ; Breukink E, van Heusden HE, Vollmerhaus PJ, Swiezewska E, Brunner L, Walker S, Heck AJ, de Kruijff B. J Biol Chem. 2003 May 30;278(22):19898-903. ; _Citation.Title . _Citation.Status . _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 278 _Citation.Journal_issue 22 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 19898 _Citation.Page_last 19903 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Eefjan Breukink E . . 6145 3 2 Hester 'van Heusden' H E . 6145 3 3 Pauline Vollmerhaus P J . 6145 3 4 Ewa Swiezewska E . . 6145 3 5 Livia Brunner L . . 6145 3 6 Suzanne Walker S . . 6145 3 7 Albert Heck A J.R. . 6145 3 8 Ben 'de Kruijff' B . . 6145 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_3LII _Assembly.Sf_category assembly _Assembly.Sf_framecode system_3LII _Assembly.Entry_ID 6145 _Assembly.ID 1 _Assembly.Name '3LII in DMSO' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6145 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 3LII 1 $entity_3LII . . . native . . . . . 6145 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 3LII . 6145 1 '3LII in DMSO' . 6145 1 stop_ loop_ _PDBX_poly_seq_scheme.Entity_assembly_ID _PDBX_poly_seq_scheme.Entity_ID _PDBX_poly_seq_scheme.Comp_index_ID _PDBX_poly_seq_scheme.Comp_ID _PDBX_poly_seq_scheme.Comp_label _PDBX_poly_seq_scheme.Asym_ID _PDBX_poly_seq_scheme.Seq_ID _PDBX_poly_seq_scheme.Mon_ID _PDBX_poly_seq_scheme.Hetero _PDBX_poly_seq_scheme.PDB_seq_num _PDBX_poly_seq_scheme.PDB_mon_ID _PDBX_poly_seq_scheme.PDB_chain_ID _PDBX_poly_seq_scheme.PDB_ins_code _PDBX_poly_seq_scheme.Auth_seq_num _PDBX_poly_seq_scheme.Auth_mon_ID _PDBX_poly_seq_scheme.Entry_ID _PDBX_poly_seq_scheme.Assembly_ID . 1 . . . 1 . ALA . 1 . . . . . 6145 1 . 1 . . . 1 . DGL . 2 . . . . . 6145 1 . 1 . . . 1 . LYS . 3 . . . . . 6145 1 . 1 . . . 1 . DAL . 4 . . . . . 6145 1 . 1 . . . 1 . DAL . 5 . . . . . 6145 1 . 1 . . . 1 . NAG . 6 . . . . . 6145 1 . 1 . . . 1 . MUB . 7 . . . . . 6145 1 . 1 . . . 1 . POP . 8 . . . . . 6145 1 . 1 . . . 1 . TPLi . 9 . . . . . 6145 1 . 1 . . . 1 . TPLi . 10 . . . . . 6145 1 . 1 . . . 1 . TPLi . 11 . . . . . 6145 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'bacterial cell wall precursor' 6145 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_3LII _Entity.Sf_category entity _Entity.Sf_framecode entity_3LII _Entity.Entry_ID 6145 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_3LII _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code AXKXXXXXXXX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'G-gamma-glutamic acid' common 6145 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ALA . 6145 1 2 . DGL . 6145 1 3 . LYS . 6145 1 4 . DAL . 6145 1 5 . DAL . 6145 1 6 . NAG . 6145 1 7 . MUB . 6145 1 8 . POP . 6145 1 9 . TPLi . 6145 1 10 . TPLi . 6145 1 11 . TPLi . 6145 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 6145 1 . DGL 2 2 6145 1 . LYS 3 3 6145 1 . DAL 4 4 6145 1 . DAL 5 5 6145 1 . NAG 6 6 6145 1 . MUB 7 7 6145 1 . POP 8 8 6145 1 . TPLi 9 9 6145 1 . TPLi 10 10 6145 1 . TPLi 11 11 6145 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 6145 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _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.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_3LII . 1358 . . 'Lactococcus lactis' 'Lactococcus lactis' . . Eubacteria . Lactococcus lactis . . . . . . . . . . . . . . . . . . . . . 6145 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 6145 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID . 1 $entity_3LII . 'cell free synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6145 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DGL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DGL _Chem_comp.Entry_ID 6145 _Chem_comp.ID DGL _Chem_comp.Provenance . _Chem_comp.Name 'D-GLUTAMIC ACID' _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DGL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-07 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code DGL _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H9 N O4' _Chem_comp.Formula_weight 147.129 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1CZQ _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jan 25 15:16:58 2012 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . 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 C(CC(=O)O)C(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.7.0 6145 DGL C(CC(=O)O)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 6145 DGL InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m1/s1 InChI InChI 1.03 6145 DGL N[C@H](CCC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 6145 DGL N[CH](CCC(O)=O)C(O)=O SMILES CACTVS 3.370 6145 DGL O=C(O)C(N)CCC(=O)O SMILES ACDLabs 12.01 6145 DGL WHUUTDBJXJRKMK-GSVOUGTGSA-N InChIKey InChI 1.03 6145 DGL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-azanylpentanedioic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 6145 DGL 'D-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 6145 DGL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 15.813 . -4.736 . 28.474 . -1.198 1.861 -0.122 1 . 6145 DGL CA . CA . . C . . R 0 . . . . no no . . . . 14.782 . -5.702 . 28.834 . -1.130 0.510 0.451 2 . 6145 DGL C . C . . C . . N 0 . . . . no no . . . . 14.875 . -6.180 . 30.276 . -2.352 -0.272 0.040 3 . 6145 DGL O . O . . O . . N 0 . . . . no no . . . . 14.832 . -7.381 . 30.553 . -2.999 0.079 -0.918 4 . 6145 DGL CB . CB . . C . . N 0 . . . . no no . . . . 13.397 . -5.090 . 28.574 . 0.125 -0.199 -0.062 5 . 6145 DGL CG . CG . . C . . N 0 . . . . no no . . . . 13.060 . -4.844 . 27.093 . 1.368 0.525 0.460 6 . 6145 DGL CD . CD . . C . . N 0 . . . . no no . . . . 13.663 . -3.568 . 26.500 . 2.605 -0.173 -0.045 7 . 6145 DGL OE1 . OE1 . . O . . N 0 . . . . no no . . . . 14.422 . -2.859 . 27.182 . 2.502 -1.149 -0.750 8 . 6145 DGL OE2 . OE2 . . O . . N 0 . . . . no no . . . . 13.367 . -3.264 . 25.323 . 3.820 0.290 0.289 9 . 6145 DGL OXT . OXT . . O . . N 0 . . . . no yes . . . . 15.022 . -5.237 . 31.196 . -2.720 -1.357 0.738 10 . 6145 DGL H . H . . H . . N 0 . . . . no no . . . . 15.696 . -4.464 . 27.519 . -1.236 1.826 -1.129 11 . 6145 DGL H2 . H2 . . H . . N 0 . . . . no yes . . . . 15.735 . -3.931 . 29.062 . -1.984 2.373 0.252 12 . 6145 DGL HA . HA . . H . . N 0 . . . . no no . . . . 14.940 . -6.589 . 28.203 . -1.091 0.577 1.538 13 . 6145 DGL HB2 . HB2 . . H . . N 0 . . . . no no . . . . 12.645 . -5.785 . 28.976 . 0.130 -1.230 0.291 14 . 6145 DGL HB3 . HB3 . . H . . N 0 . . . . no no . . . . 13.359 . -4.119 . 29.090 . 0.129 -0.188 -1.152 15 . 6145 DGL HG2 . HG2 . . H . . N 0 . . . . no no . . . . 13.446 . -5.697 . 26.516 . 1.363 1.556 0.107 16 . 6145 DGL HG3 . HG3 . . H . . N 0 . . . . no no . . . . 11.966 . -4.769 . 27.006 . 1.364 0.514 1.550 17 . 6145 DGL HE2 . HE2 . . H . . N 0 . . . . no no . . . . 13.804 . -2.455 . 25.085 . 4.583 -0.191 -0.059 18 . 6145 DGL HXT . HXT . . H . . N 0 . . . . no yes . . . . 15.084 . -5.639 . 32.055 . -3.510 -1.826 0.436 19 . 6145 DGL 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 6145 DGL 2 . SING N H no N 2 . 6145 DGL 3 . SING N H2 no N 3 . 6145 DGL 4 . SING CA C no N 4 . 6145 DGL 5 . SING CA CB no N 5 . 6145 DGL 6 . SING CA HA no N 6 . 6145 DGL 7 . DOUB C O no N 7 . 6145 DGL 8 . SING C OXT no N 8 . 6145 DGL 9 . SING CB CG no N 9 . 6145 DGL 10 . SING CB HB2 no N 10 . 6145 DGL 11 . SING CB HB3 no N 11 . 6145 DGL 12 . SING CG CD no N 12 . 6145 DGL 13 . SING CG HG2 no N 13 . 6145 DGL 14 . SING CG HG3 no N 14 . 6145 DGL 15 . DOUB CD OE1 no N 15 . 6145 DGL 16 . SING CD OE2 no N 16 . 6145 DGL 17 . SING OE2 HE2 no N 17 . 6145 DGL 18 . SING OXT HXT no N 18 . 6145 DGL stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 6145 _Chem_comp.ID DAL _Chem_comp.Provenance . _Chem_comp.Name D-ALANINE _Chem_comp.Type 'D-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code DAL _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code DAL _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C3 H7 N O2' _Chem_comp.Formula_weight 89.093 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jan 25 15:17:54 2012 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . 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 CC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 6145 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6145 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 6145 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 6145 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 6145 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 6145 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 6145 DAL stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2R)-2-aminopropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6145 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 6145 DAL stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 17.005 . 31.325 . 27.552 . -1.564 -0.992 0.101 1 . 6145 DAL CA . CA . . C . . R 0 . . . . no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 6145 DAL CB . CB . . C . . N 0 . . . . no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 6145 DAL C . C . . C . . N 0 . . . . no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 6145 DAL O . O . . O . . N 0 . . . . no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 6145 DAL OXT . OXT . . O . . N 0 . . . . no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 6145 DAL H . H . . H . . N 0 . . . . no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 6145 DAL H2 . H2 . . H . . N 0 . . . . no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 6145 DAL HA . HA . . H . . N 0 . . . . no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 6145 DAL HB1 . HB1 . . H . . N 0 . . . . no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 6145 DAL HB2 . HB2 . . H . . N 0 . . . . no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 6145 DAL HB3 . HB3 . . H . . N 0 . . . . no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 6145 DAL HXT . HXT . . H . . N 0 . . . . no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 6145 DAL 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 6145 DAL 2 . SING N H no N 2 . 6145 DAL 3 . SING N H2 no N 3 . 6145 DAL 4 . SING CA CB no N 4 . 6145 DAL 5 . SING CA C no N 5 . 6145 DAL 6 . SING CA HA no N 6 . 6145 DAL 7 . SING CB HB1 no N 7 . 6145 DAL 8 . SING CB HB2 no N 8 . 6145 DAL 9 . SING CB HB3 no N 9 . 6145 DAL 10 . DOUB C O no N 10 . 6145 DAL 11 . SING C OXT no N 11 . 6145 DAL 12 . SING OXT HXT no N 12 . 6145 DAL stop_ save_ save_chem_comp_NAG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAG _Chem_comp.Entry_ID 6145 _Chem_comp.ID NAG _Chem_comp.Provenance . _Chem_comp.Name N-ACETYL-D-GLUCOSAMINE _Chem_comp.Type D-SACCHARIDE _Chem_comp.BMRB_code . _Chem_comp.PDB_code NAG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-07-01 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NAG _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C8 H15 N O6' _Chem_comp.Formula_weight 221.208 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 8PCH _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jan 25 15:18:43 2012 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . 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 CC(=O)NC1C(C(C(OC1O)CO)O)O SMILES 'OpenEye OEToolkits' 1.7.2 6145 NAG CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2 6145 NAG CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O SMILES_CANONICAL CACTVS 3.370 6145 NAG CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.370 6145 NAG InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1 InChI InChI 1.03 6145 NAG O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 12.01 6145 NAG OVRNDRQMDRJTHS-FMDGEEDCSA-N InChIKey InChI 1.03 6145 NAG stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2-(acetylamino)-2-deoxy-beta-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 12.01 6145 NAG N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.2 6145 NAG stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . R 0 . . . . no no . . . . 7.396 . 28.163 . 26.662 . 0.185 1.082 -0.421 1 . 6145 NAG C2 . C2 . . C . . R 0 . . . . no no . . . . 6.973 . 29.233 . 27.644 . 0.790 -0.220 0.112 2 . 6145 NAG C3 . C3 . . C . . R 0 . . . . no no . . . . 7.667 . 29.055 . 29.000 . -0.124 -1.390 -0.265 3 . 6145 NAG C4 . C4 . . C . . S 0 . . . . no no . . . . 7.573 . 27.588 . 29.490 . -1.526 -1.129 0.294 4 . 6145 NAG C5 . C5 . . C . . R 0 . . . . no no . . . . 7.902 . 26.592 . 28.373 . -2.042 0.207 -0.246 5 . 6145 NAG C6 . C6 . . C . . N 0 . . . . no no . . . . 7.599 . 25.173 . 28.797 . -3.417 0.504 0.355 6 . 6145 NAG C7 . C7 . . C . . N 0 . . . . no no . . . . 6.291 . 31.299 . 26.595 . 3.197 0.157 0.076 7 . 6145 NAG C8 . C8 . . C . . N 0 . . . . no no . . . . 6.684 . 32.649 . 26.036 . 4.559 -0.052 -0.533 8 . 6145 NAG N2 . N2 . . N . . N 0 . . . . no no . . . . 7.268 . 30.545 . 27.089 . 2.114 -0.422 -0.480 9 . 6145 NAG O1 . O1 . . O . . N 0 . . . . no yes . . . . 6.676 . 28.363 . 25.419 . 1.003 2.185 -0.024 10 . 6145 NAG O3 . O3 . . O . . N 0 . . . . no yes . . . . 7.038 . 29.909 . 29.947 . 0.395 -2.600 0.291 11 . 6145 NAG O4 . O4 . . O . . N 0 . . . . no no . . . . 8.494 . 27.358 . 30.574 . -2.405 -2.180 -0.114 12 . 6145 NAG O5 . O5 . . O . . N 0 . . . . no no . . . . 7.104 . 26.875 . 27.206 . -1.130 1.248 0.113 13 . 6145 NAG O6 . O6 . . O . . N 0 . . . . no no . . . . 6.232 . 25.040 . 29.165 . -3.949 1.691 -0.236 14 . 6145 NAG O7 . O7 . . O . . N 0 . . . . no no . . . . 5.114 . 30.936 . 26.562 . 3.074 0.845 1.067 15 . 6145 NAG H1 . H1 . . H . . N 0 . . . . no no . . . . 8.478 . 28.225 . 26.471 . 0.133 1.040 -1.509 16 . 6145 NAG H2 . H2 . . H . . N 0 . . . . no no . . . . 5.890 . 29.142 . 27.814 . 0.879 -0.163 1.197 17 . 6145 NAG H3 . H3 . . H . . N 0 . . . . no no . . . . 8.731 . 29.311 . 28.891 . -0.174 -1.478 -1.350 18 . 6145 NAG H4 . H4 . . H . . N 0 . . . . no no . . . . 6.536 . 27.433 . 29.822 . -1.483 -1.091 1.382 19 . 6145 NAG H5 . H5 . . H . . N 0 . . . . no no . . . . 8.975 . 26.694 . 28.151 . -2.123 0.154 -1.332 20 . 6145 NAG H61 . H61 . . H . . N 0 . . . . no no . . . . 7.813 . 24.494 . 27.959 . -4.088 -0.333 0.157 21 . 6145 NAG H62 . H62 . . H . . N 0 . . . . no no . . . . 8.230 . 24.913 . 29.659 . -3.320 0.645 1.431 22 . 6145 NAG H81 . H81 . . H . . N 0 . . . . no no . . . . 5.791 . 33.159 . 25.646 . 4.560 0.320 -1.558 23 . 6145 NAG H82 . H82 . . H . . N 0 . . . . no no . . . . 7.136 . 33.258 . 26.833 . 5.305 0.490 0.050 24 . 6145 NAG H83 . H83 . . H . . N 0 . . . . no no . . . . 7.411 . 32.511 . 25.222 . 4.799 -1.115 -0.532 25 . 6145 NAG HN2 . HN2 . . H . . N 0 . . . . no no . . . . 8.210 . 30.881 . 27.079 . 2.212 -0.973 -1.273 26 . 6145 NAG HO1 . HO1 . . H . . N 0 . . . . no no . . . . 6.933 . 27.696 . 24.793 . 0.679 3.044 -0.328 27 . 6145 NAG HO3 . HO3 . . H . . N 0 . . . . no no . . . . 7.459 . 29.809 . 30.793 . -0.135 -3.384 0.091 28 . 6145 NAG HO4 . HO4 . . H . . N 0 . . . . no no . . . . 8.425 . 26.456 . 30.863 . -3.312 -2.079 0.206 29 . 6145 NAG HO6 . HO6 . . H . . N 0 . . . . no no . . . . 6.060 . 24.143 . 29.428 . -4.822 1.940 0.099 30 . 6145 NAG 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 6145 NAG 2 . SING C1 O1 no N 2 . 6145 NAG 3 . SING C1 O5 no N 3 . 6145 NAG 4 . SING C1 H1 no N 4 . 6145 NAG 5 . SING C2 C3 no N 5 . 6145 NAG 6 . SING C2 N2 no N 6 . 6145 NAG 7 . SING C2 H2 no N 7 . 6145 NAG 8 . SING C3 C4 no N 8 . 6145 NAG 9 . SING C3 O3 no N 9 . 6145 NAG 10 . SING C3 H3 no N 10 . 6145 NAG 11 . SING C4 C5 no N 11 . 6145 NAG 12 . SING C4 O4 no N 12 . 6145 NAG 13 . SING C4 H4 no N 13 . 6145 NAG 14 . SING C5 C6 no N 14 . 6145 NAG 15 . SING C5 O5 no N 15 . 6145 NAG 16 . SING C5 H5 no N 16 . 6145 NAG 17 . SING C6 O6 no N 17 . 6145 NAG 18 . SING C6 H61 no N 18 . 6145 NAG 19 . SING C6 H62 no N 19 . 6145 NAG 20 . SING C7 C8 no N 20 . 6145 NAG 21 . SING C7 N2 no N 21 . 6145 NAG 22 . DOUB C7 O7 no N 22 . 6145 NAG 23 . SING C8 H81 no N 23 . 6145 NAG 24 . SING C8 H82 no N 24 . 6145 NAG 25 . SING C8 H83 no N 25 . 6145 NAG 26 . SING N2 HN2 no N 26 . 6145 NAG 27 . SING O1 HO1 no N 27 . 6145 NAG 28 . SING O3 HO3 no N 28 . 6145 NAG 29 . SING O4 HO4 no N 29 . 6145 NAG 30 . SING O6 HO6 no N 30 . 6145 NAG stop_ save_ save_chem_comp_MUB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_MUB _Chem_comp.Entry_ID 6145 _Chem_comp.ID MUB _Chem_comp.Provenance . _Chem_comp.Name 'N-ACETYLMURAMIC ACID' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code MUB _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date 2004-03-16 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code MUB _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C11 H19 N O8' _Chem_comp.Formula_weight 293.270 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jan 25 15:20:30 2012 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . 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 CC(C(=O)O)OC1C(C(OC(C1O)CO)O)NC(=O)C SMILES 'OpenEye OEToolkits' 1.5.0 6145 MUB C[C@H](C(=O)O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6145 MUB C[C@@H](O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1NC(C)=O)C(O)=O SMILES_CANONICAL CACTVS 3.341 6145 MUB C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O)[CH]1NC(C)=O)C(O)=O SMILES CACTVS 3.341 6145 MUB InChI=1S/C11H19NO8/c1-4(10(16)17)19-9-7(12-5(2)14)11(18)20-6(3-13)8(9)15/h4,6-9,11,13,15,18H,3H2,1-2H3,(H,12,14)(H,16,17)/t4-,6-,7-,8-,9-,11+/m1/s1 InChI InChI 1.03 6145 MUB MNLRQHMNZILYPY-MDMHTWEWSA-N InChIKey InChI 1.03 6145 MUB O=C(O)C(OC1C(O)C(OC(O)C1NC(=O)C)CO)C SMILES ACDLabs 10.04 6145 MUB stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 2-(acetylamino)-3-O-[(1R)-1-carboxyethyl]-2-deoxy-alpha-D-glucopyranose 'SYSTEMATIC NAME' ACDLabs 10.04 6145 MUB '(2R)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6145 MUB stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . C1 . . C . . S 0 . . . . no no . . . . -0.744 . 9.346 . -2.817 . 1.370 2.611 1.828 1 . 6145 MUB C2 . C2 . . C . . R 0 . . . . no no . . . . -0.305 . 10.579 . -3.591 . 1.297 1.601 0.676 2 . 6145 MUB C3 . C3 . . C . . R 0 . . . . no no . . . . -0.257 . 10.290 . -5.081 . 0.157 0.600 0.905 3 . 6145 MUB C4 . C4 . . C . . S 0 . . . . no no . . . . 0.439 . 8.944 . -5.283 . -1.154 1.294 1.291 4 . 6145 MUB C5 . C5 . . C . . R 0 . . . . no no . . . . -0.371 . 7.833 . -4.636 . -0.979 2.416 2.329 5 . 6145 MUB C6 . C6 . . C . . N 0 . . . . no no . . . . 0.516 . 6.858 . -3.884 . -0.872 1.912 3.767 6 . 6145 MUB C7 . C7 . . C . . N 0 . . . . no no . . . . -2.258 . 11.901 . -4.031 . 1.679 1.779 -1.778 7 . 6145 MUB C8 . C8 . . C . . N 0 . . . . no no . . . . -3.084 . 13.120 . -3.691 . 1.401 2.630 -2.973 8 . 6145 MUB C9 . C9 . . C . . R 0 . . . . no no . . . . 1.631 . 11.693 . -4.967 . -0.056 -1.583 1.745 9 . 6145 MUB C10 . C10 . . C . . N 0 . . . . no no . . . . 2.932 . 10.928 . -5.153 . 0.888 -2.408 0.896 10 . 6145 MUB C11 . C11 . . C . . N 0 . . . . no no . . . . 1.694 . 13.023 . -4.221 . -0.272 -2.220 3.106 11 . 6145 MUB O1 . O1 . . O . . N 0 . . . . no no . . . . -1.711 . 9.690 . -1.887 . 2.406 3.552 1.554 12 . 6145 MUB O3 . O3 . . O . . N 0 . . . . no no . . . . 0.469 . 11.347 . -5.743 . 0.523 -0.304 1.947 13 . 6145 MUB O4 . O4 . . O . . N 0 . . . . no no . . . . 0.651 . 8.619 . -6.670 . -1.709 1.864 0.102 14 . 6145 MUB O5 . O5 . . O . . N 0 . . . . no no . . . . -1.322 . 8.373 . -3.693 . 0.119 3.275 1.999 15 . 6145 MUB O6 . O6 . . O . . N 0 . . . . no no . . . . -0.222 . 6.098 . -2.935 . -2.062 1.217 4.089 16 . 6145 MUB O7 . O7 . . O . . N 0 . . . . no no . . . . -2.763 . 10.998 . -4.697 . 2.329 0.748 -1.909 17 . 6145 MUB O11 . O11 . . O . . N 0 . . . . no no . . . . 3.086 . 9.857 . -4.396 . 0.394 -3.645 0.631 18 . 6145 MUB O10 . O10 . . O . . N 0 . . . . no no . . . . 3.844 . 11.436 . -5.804 . 1.983 -2.029 0.500 19 . 6145 MUB N2 . N2 . . N . . N 0 . . . . no no . . . . -1.164 . 11.712 . -3.327 . 1.148 2.270 -0.600 20 . 6145 MUB H1 . H1 . . H . . N 0 . . . . no no . . . . 0.134 . 8.959 . -2.289 . 1.640 2.111 2.764 21 . 6145 MUB H2 . H2 . . H . . N 0 . . . . no no . . . . 0.683 . 10.860 . -3.196 . 2.256 1.073 0.614 22 . 6145 MUB HN2 . HN2 . . H . . N 0 . . . . no no . . . . -0.796 . 12.463 . -2.812 . 0.627 3.142 -0.630 23 . 6145 MUB H81 . H81 . . H . . N 0 . . . . no no . . . . -3.920 . 13.186 . -4.361 . 2.323 2.982 -3.463 24 . 6145 MUB H82 . H82 . . H . . N 0 . . . . no no . . . . -2.454 . 13.993 . -3.787 . 0.844 2.089 -3.754 25 . 6145 MUB H83 . H83 . . H . . N 0 . . . . no no . . . . -3.431 . 13.035 . -2.675 . 0.812 3.541 -2.776 26 . 6145 MUB H3 . H3 . . H . . N 0 . . . . no no . . . . -1.271 . 10.215 . -5.557 . 0.008 -0.001 0.000 27 . 6145 MUB H9 . H9 . . H . . N 0 . . . . no no . . . . 1.140 . 10.966 . -4.250 . -1.004 -1.446 1.214 28 . 6145 MUB H111 . H111 . . H . . N 0 . . . . no no . . . . 1.329 . 13.821 . -4.870 . 0.300 -3.150 3.198 29 . 6145 MUB H112 . H112 . . H . . N 0 . . . . no no . . . . 2.698 . 13.222 . -3.966 . -1.327 -2.480 3.245 30 . 6145 MUB H113 . H113 . . H . . N 0 . . . . no no . . . . 1.104 . 12.949 . -3.310 . 0.032 -1.554 3.920 31 . 6145 MUB H4A . H4A . . H . . N 0 . . . . no no . . . . 1.417 . 9.225 . -4.828 . -1.881 0.562 1.662 32 . 6145 MUB H5 . H5 . . H . . N 0 . . . . no no . . . . -0.901 . 7.247 . -5.403 . -1.866 3.059 2.290 33 . 6145 MUB H61 . H61 . . H . . N 0 . . . . no no . . . . 1.390 . 7.316 . -3.397 . -0.750 2.754 4.447 34 . 6145 MUB H62 . H62 . . H . . N 0 . . . . no no . . . . 0.937 . 6.230 . -4.710 . -0.023 1.235 3.861 35 . 6145 MUB HO6 . HO6 . . H . . N 0 . . . . no no . . . . -0.679 . 6.623 . -2.264 . -2.491 1.705 4.813 36 . 6145 MUB H4 . H4 . . H . . N 0 . . . . no no . . . . 1.084 . 7.782 . -6.795 . -1.965 1.121 -0.466 37 . 6145 MUB H1' . H1' . . H . . N 0 . . . . no no . . . . 3.899 . 9.379 . -4.512 . 0.979 -4.221 0.095 38 . 6145 MUB HO1 . HO1 . . H . . N 0 . . . . no no . . . . -1.985 . 8.920 . -1.403 . 3.054 3.094 0.997 39 . 6145 MUB 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 no N 1 . 6145 MUB 2 . SING C2 C3 no N 2 . 6145 MUB 3 . SING C3 C4 no N 3 . 6145 MUB 4 . SING C4 C5 no N 4 . 6145 MUB 5 . SING C5 C6 no N 5 . 6145 MUB 6 . SING C7 C8 no N 6 . 6145 MUB 7 . SING C9 C10 no N 7 . 6145 MUB 8 . SING C9 C11 no N 8 . 6145 MUB 9 . SING C1 O1 no N 9 . 6145 MUB 10 . SING C3 O3 no N 10 . 6145 MUB 11 . SING C9 O3 no N 11 . 6145 MUB 12 . SING C4 O4 no N 12 . 6145 MUB 13 . SING C1 O5 no N 13 . 6145 MUB 14 . SING C5 O5 no N 14 . 6145 MUB 15 . SING C6 O6 no N 15 . 6145 MUB 16 . DOUB C7 O7 no N 16 . 6145 MUB 17 . SING C10 O11 no N 17 . 6145 MUB 18 . DOUB C10 O10 no N 18 . 6145 MUB 19 . SING C2 N2 no N 19 . 6145 MUB 20 . SING C7 N2 no N 20 . 6145 MUB 21 . SING C1 H1 no N 21 . 6145 MUB 22 . SING C2 H2 no N 22 . 6145 MUB 23 . SING N2 HN2 no N 23 . 6145 MUB 24 . SING C8 H81 no N 24 . 6145 MUB 25 . SING C8 H82 no N 25 . 6145 MUB 26 . SING C8 H83 no N 26 . 6145 MUB 27 . SING C3 H3 no N 27 . 6145 MUB 28 . SING C9 H9 no N 28 . 6145 MUB 29 . SING C11 H111 no N 29 . 6145 MUB 30 . SING C11 H112 no N 30 . 6145 MUB 31 . SING C11 H113 no N 31 . 6145 MUB 32 . SING C4 H4A no N 32 . 6145 MUB 33 . SING C5 H5 no N 33 . 6145 MUB 34 . SING C6 H61 no N 34 . 6145 MUB 35 . SING C6 H62 no N 35 . 6145 MUB 36 . SING O6 HO6 no N 36 . 6145 MUB 37 . SING O4 H4 no N 37 . 6145 MUB 38 . SING O11 H1' no N 38 . 6145 MUB 39 . SING O1 HO1 no N 39 . 6145 MUB stop_ save_ save_chem_comp_POP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_POP _Chem_comp.Entry_ID 6145 _Chem_comp.ID POP _Chem_comp.Provenance . _Chem_comp.Name 'PYROPHOSPHATE 2-' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code POP _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code POP _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge -2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 O7 P2' _Chem_comp.Formula_weight 175.959 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2NSY _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jan 25 15:23:14 2012 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . 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/H4O7P2/c1-8(2,3)7-9(4,5)6/h(H2,1,2,3)(H2,4,5,6)/p-2 InChI InChI 1.03 6145 POP [O-]P(=O)(O)OP([O-])(=O)O SMILES ACDLabs 10.04 6145 POP O[P]([O-])(=O)O[P](O)([O-])=O SMILES CACTVS 3.341 6145 POP O[P]([O-])(=O)O[P](O)([O-])=O SMILES_CANONICAL CACTVS 3.341 6145 POP O[P@@](=O)([O-])O[P@@](=O)(O)[O-] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6145 POP OP(=O)([O-])OP(=O)(O)[O-] SMILES 'OpenEye OEToolkits' 1.5.0 6145 POP XPPKVPWEQAFLFU-UHFFFAOYSA-L InChIKey InChI 1.03 6145 POP stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 'dihydrogen diphosphate' 'SYSTEMATIC NAME' ACDLabs 10.04 6145 POP '(hydroxy-oxido-phosphoryl) hydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6145 POP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID P1 . P1 . . P . . N 0 . . . . no no . . . . -3.363 . 58.546 . 16.801 . 1.293 -0.004 -0.073 1 . 6145 POP O1 . O1 . . O . . N 0 . . . . no no . . . . -2.799 . 59.697 . 17.650 . 1.553 -1.483 0.288 2 . 6145 POP O2 . O2 . . O . . N 0 . . . . no no . . . . -3.807 . 59.004 . 15.450 . 2.575 0.594 -0.842 3 . 6145 POP O3 . O3 . . O . . N -1 . . . . no no . . . . -4.338 . 57.778 . 17.518 . 1.043 0.806 1.219 4 . 6145 POP O . O . . O . . N 0 . . . . no no . . . . -2.061 . 57.601 . 16.500 . 0.000 0.097 -1.027 5 . 6145 POP P2 . P2 . . P . . N 0 . . . . no no . . . . -1.235 . 56.817 . 17.677 . -1.292 0.001 -0.071 6 . 6145 POP O4 . O4 . . O . . N 0 . . . . no no . . . . -0.273 . 55.917 . 16.864 . -1.484 -1.460 0.393 7 . 6145 POP O5 . O5 . . O . . N 0 . . . . no no . . . . -0.479 . 57.937 . 18.386 . -2.597 0.482 -0.882 8 . 6145 POP O6 . O6 . . O . . N -1 . . . . no yes . . . . -2.162 . 56.022 . 18.486 . -1.089 0.910 1.162 9 . 6145 POP HO2 . HO2 . . H . . N 0 . . . . no no . . . . -4.155 . 58.292 . 14.925 . 3.325 0.515 -0.237 10 . 6145 POP HO5 . HO5 . . H . . N 0 . . . . no no . . . . 0.000 . 57.482 . 19.068 . -3.346 0.410 -0.275 11 . 6145 POP 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB P1 O1 no N 1 . 6145 POP 2 . SING P1 O2 no N 2 . 6145 POP 3 . SING P1 O3 no N 3 . 6145 POP 4 . SING P1 O no N 4 . 6145 POP 5 . SING O2 HO2 no N 5 . 6145 POP 6 . SING O P2 no N 6 . 6145 POP 7 . DOUB P2 O4 no N 7 . 6145 POP 8 . SING P2 O5 no N 8 . 6145 POP 9 . SING P2 O6 no N 9 . 6145 POP 10 . SING O5 HO5 no N 10 . 6145 POP stop_ save_ save_chem_comp_TPL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_TPL _Chem_comp.Entry_ID 6145 _Chem_comp.ID TPLi _Chem_comp.Provenance . _Chem_comp.Name 1,4-trans-isoprene _Chem_comp.Type complete _Chem_comp.BMRB_code TPLi _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge . _Chem_comp.Paramagnetic no _Chem_comp.Aromatic . _Chem_comp.Formula 'C5 H8' _Chem_comp.Formula_weight . _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 1,4-trans-isoprene . 6145 TPLi TPLi . 6145 TPLi stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6145 TPLi C2 . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6145 TPLi C3 . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6145 TPLi C4 . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6145 TPLi C5 . . . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 6145 TPLi H11 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6145 TPLi H12 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6145 TPLi H2 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6145 TPLi H41 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6145 TPLi H42 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6145 TPLi H51 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6145 TPLi H52 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6145 TPLi H53 . . . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 6145 TPLi stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID . C1 . 6145 TPLi . C2 . 6145 TPLi . C3 . 6145 TPLi . C4 . 6145 TPLi . C5 . 6145 TPLi . H11 . 6145 TPLi . H12 . 6145 TPLi . H2 . 6145 TPLi . H41 . 6145 TPLi . H42 . 6145 TPLi . H51 . 6145 TPLi . H52 . 6145 TPLi . H53 . 6145 TPLi 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.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 C2 . . . . 6145 TPLi 2 . DOUB C2 C3 . . . . 6145 TPLi 3 . SING C3 C4 . . . . 6145 TPLi 4 . SING C3 C5 . . . . 6145 TPLi 5 . SING C1 H11 . . . . 6145 TPLi 6 . SING C1 H12 . . . . 6145 TPLi 7 . SING C2 H2 . . . . 6145 TPLi 8 . SING C3 C4 . . . . 6145 TPLi 9 . SING C3 C5 . . . . 6145 TPLi 10 . SING C4 H41 . . . . 6145 TPLi 11 . SING C4 H42 . . . . 6145 TPLi 12 . SING C5 H51 . . . . 6145 TPLi 13 . SING C5 H52 . . . . 6145 TPLi 14 . SING C5 H53 . . . . 6145 TPLi stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6145 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'G-gamma-glutamic acid' . . . 1 $entity_3LII . . 1.2 . . mM . . . . 6145 1 2 d6-DMSO . . . . . . . 99 . . % . . . . 6145 1 stop_ save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Ex-cond_1 _Sample_condition_list.Entry_ID 6145 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'The sample is disolved in pure DMSO so no pH was measured' loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH . . . 6145 1 temperature 300 1 K 6145 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6145 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 6145 _Software.ID 2 _Software.Name NMRView _Software.Version . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 6145 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 6145 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_3 _NMR_spectrometer.Entry_ID 6145 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANVE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_4 _NMR_spectrometer.Entry_ID 6145 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANVE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6145 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID . NMR_spectrometer_3 Bruker AVANVE . 750 . . . 6145 1 . NMR_spectrometer_4 Bruker AVANVE . 900 . . . 6145 1 . NMR_spectrometer_1 Bruker AVANCE . 500 . . . 6145 1 . NMR_spectrometer_2 Bruker AVANCE . 600 . . . 6145 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 6145 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1H-15N NOESY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . . . . . . . . . . . . . . . . . . . 6145 1 2 '1H-15N TOCSY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . . . . . . . . . . . . . . . . . . . 6145 1 3 '1H-1H NOESY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . . . . . . . . . . . . . . . . . . . 6145 1 4 '1H-1H TOCSY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . . . . . . . . . . . . . . . . . . . 6145 1 5 '1H-1H DQF-COSY' . . . . . . . . . . . 1 $sample_1 . . . . . . . . . . . . . . . . . . . . . . . . . . 6145 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6145 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . 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.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _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.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 6145 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 6145 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6145 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_chemical_shift _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift _Assigned_chem_shift_list.Entry_ID 6145 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Ex-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6145 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_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.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ALA HA H 1 4.424 0.03 . 1 . . . . . . . . 6145 1 2 . 1 1 1 1 ALA HB1 H 1 1.341 0.03 . 1 . . . . . . . . 6145 1 3 . 1 1 1 1 ALA HB2 H 1 1.341 0.03 . 1 . . . . . . . . 6145 1 4 . 1 1 1 1 ALA HB3 H 1 1.341 0.03 . 1 . . . . . . . . 6145 1 5 . 1 1 2 2 DGL H H 1 8.068 0.03 . 1 . . . . . . . . 6145 1 6 . 1 1 2 2 DGL HA H 1 4.016 0.03 . 1 . . . . . . . . 6145 1 7 . 1 1 2 2 DGL HB2 H 1 1.785 0.03 . 2 . . . . . . . . 6145 1 8 . 1 1 2 2 DGL HB1 H 1 1.970 0.03 . 2 . . . . . . . . 6145 1 9 . 1 1 2 2 DGL HG2 H 1 1.786 0.03 . 2 . . . . . . . . 6145 1 10 . 1 1 2 2 DGL HG1 H 1 1.786 0.03 . 2 . . . . . . . . 6145 1 11 . 1 1 3 3 LYS H H 1 8.528 0.03 . 1 . . . . . . . . 6145 1 12 . 1 1 3 3 LYS HA H 1 4.234 0.03 . 1 . . . . . . . . 6145 1 13 . 1 1 3 3 LYS HB3 H 1 1.995 0.03 . 2 . . . . . . . . 6145 1 14 . 1 1 3 3 LYS HB2 H 1 2.263 0.03 . 2 . . . . . . . . 6145 1 15 . 1 1 3 3 LYS HG3 H 1 1.363 0.03 . 1 . . . . . . . . 6145 1 16 . 1 1 3 3 LYS HG2 H 1 1.363 0.03 . 1 . . . . . . . . 6145 1 17 . 1 1 3 3 LYS HD3 H 1 1.594 0.03 . 2 . . . . . . . . 6145 1 18 . 1 1 3 3 LYS HD2 H 1 1.709 0.03 . 2 . . . . . . . . 6145 1 19 . 1 1 3 3 LYS HE3 H 1 2.697 0.03 . 1 . . . . . . . . 6145 1 20 . 1 1 3 3 LYS HE2 H 1 2.697 0.03 . 1 . . . . . . . . 6145 1 21 . 1 1 4 4 DAL H H 1 8.971 0.03 . 1 . . . . . . . . 6145 1 22 . 1 1 4 4 DAL HA H 1 4.167 0.03 . 1 . . . . . . . . 6145 1 23 . 1 1 4 4 DAL HB1 H 1 1.225 0.03 . 1 . . . . . . . . 6145 1 24 . 1 1 5 5 DAL H H 1 8.156 0.03 . 1 . . . . . . . . 6145 1 25 . 1 1 5 5 DAL HA H 1 3.806 0.03 . 1 . . . . . . . . 6145 1 26 . 1 1 5 5 DAL HB1 H 1 1.202 0.03 . 1 . . . . . . . . 6145 1 27 . 1 1 6 6 NAG H1 H 1 4.735 0.03 . 1 . . . . . . . . 6145 1 28 . 1 1 6 6 NAG H2 H 1 3.056 0.03 . 1 . . . . . . . . 6145 1 29 . 1 1 6 6 NAG H3 H 1 3.249 0.03 . 1 . . . . . . . . 6145 1 30 . 1 1 6 6 NAG H4 H 1 3.054 0.03 . 1 . . . . . . . . 6145 1 31 . 1 1 6 6 NAG H5 H 1 3.056 0.03 . 1 . . . . . . . . 6145 1 32 . 1 1 6 6 NAG H61 H 1 3.617 0.03 . 9 . . . . . . . . 6145 1 33 . 1 1 6 6 NAG H62 H 1 3.451 0.03 . 9 . . . . . . . . 6145 1 34 . 1 1 7 7 MUB H1 H 1 5.221 0.03 . 1 . . . . . . . . 6145 1 35 . 1 1 7 7 MUB H2 H 1 3.660 0.03 . 1 . . . . . . . . 6145 1 36 . 1 1 7 7 MUB H3 H 1 3.456 0.03 . 1 . . . . . . . . 6145 1 37 . 1 1 7 7 MUB H4 H 1 4.054 0.03 . 1 . . . . . . . . 6145 1 38 . 1 1 7 7 MUB H5 H 1 3.945 0.03 . 1 . . . . . . . . 6145 1 39 . 1 1 7 7 MUB H61 H 1 3.601 0.03 . 1 . . . . . . . . 6145 1 40 . 1 1 7 7 MUB H62 H 1 3.377 0.03 . 1 . . . . . . . . 6145 1 41 . 1 1 7 7 MUB H81 H 1 1.837 0.03 . 4 . . . . . . . . 6145 1 42 . 1 1 7 7 MUB H82 H 1 1.837 0.03 . 4 . . . . . . . . 6145 1 43 . 1 1 7 7 MUB H83 H 1 1.837 0.03 . 4 . . . . . . . . 6145 1 44 . 1 1 7 7 MUB H111 H 1 1.117 0.03 . 4 . . . . . . . . 6145 1 45 . 1 1 7 7 MUB H112 H 1 1.117 0.03 . 4 . . . . . . . . 6145 1 46 . 1 1 7 7 MUB H113 H 1 1.117 0.03 . 4 . . . . . . . . 6145 1 47 . 1 1 8 8 POP PA P 31 -12.230 . . 1 . . . . . . . . 6145 1 48 . 1 1 8 8 POP PB P 31 -10.930 . . 1 . . . . . . . . 6145 1 49 . 1 1 9 9 TPLi H11 H 1 4.294 0.03 . 1 . . . . . . . . 6145 1 50 . 1 1 9 9 TPLi H12 H 1 4.234 0.03 . 1 . . . . . . . . 6145 1 51 . 1 1 9 9 TPLi H2 H 1 5.276 0.03 . 1 . . . . . . . . 6145 1 52 . 1 1 9 9 TPLi H41 H 1 1.584 0.03 . 9 . . . . . . . . 6145 1 53 . 1 1 9 9 TPLi H42 H 1 1.584 0.03 . 9 . . . . . . . . 6145 1 54 . 1 1 9 9 TPLi H51 H 1 1.227 0.03 . 4 . . . . . . . . 6145 1 55 . 1 1 9 9 TPLi H52 H 1 1.227 0.03 . 4 . . . . . . . . 6145 1 56 . 1 1 9 9 TPLi H53 H 1 1.227 0.03 . 4 . . . . . . . . 6145 1 57 . 1 1 10 10 TPLi H11 H 1 2.046 0.03 . 9 . . . . . . . . 6145 1 58 . 1 1 10 10 TPLi H12 H 1 1.972 0.03 . 9 . . . . . . . . 6145 1 59 . 1 1 10 10 TPLi H2 H 1 5.103 0.03 . 1 . . . . . . . . 6145 1 60 . 1 1 10 10 TPLi H41 H 1 1.650 0.03 . 1 . . . . . . . . 6145 1 61 . 1 1 10 10 TPLi H42 H 1 1.570 0.03 . 1 . . . . . . . . 6145 1 62 . 1 1 11 11 TPLi H11 H 1 2.030 0.03 . 1 . . . . . . . . 6145 1 63 . 1 1 11 11 TPLi H12 H 1 1.961 0.03 . 1 . . . . . . . . 6145 1 64 . 1 1 11 11 TPLi H2 H 1 5.074 0.03 . 1 . . . . . . . . 6145 1 stop_ save_