data_6992 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 6992 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'Three dimensional structure of the bacterial cell wall peptidoglycan' 'Structure analysis' 'NMR solution structure of the bacterial cell wall peptidoglycan' 6992 1 stop_ loop_ _Study_keyword.Study_ID _Study_keyword.Keyword _Study_keyword.Entry_ID _Study_keyword.Study_list_ID 1 'bacterial cell wall' 6992 1 1 peptidoglycan 6992 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6992 _Entry.Title ; Three-dimensional structure of the bacterial cell wall peptidoglycan ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-02-16 _Entry.Accession_date 2006-02-16 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details 'NMR solution structure of bacterial cell wall peptidoglycan' _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 Samy Meroueh . O. . 6992 2 Krisztina Bencze . Z. . 6992 3 Dusan Hesek . . . 6992 4 Mijon Lee . . . 6992 5 Jed Fisher . F. . 6992 6 Timothy Stemmler . L. . 6992 7 Shahriar Mobashery . . . 6992 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'UND, WSU' . 6992 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6992 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 89 6992 '13C chemical shifts' 59 6992 '15N chemical shifts' 13 6992 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2006-04-27 2006-02-16 original author . 6992 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6992 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16537437 _Citation.Full_citation . _Citation.Title 'Three-dimensional structure of the bacterial cell wall peptidoglycan' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U. S. A.' _Citation.Journal_name_full . _Citation.Journal_volume 103 _Citation.Journal_issue 12 _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 4404 _Citation.Page_last 4409 _Citation.Year 2006 _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 Samy Meroueh . O. . 6992 1 2 Krisztina Bencze . Z. . 6992 1 3 Dusan Hesek . . . 6992 1 4 Mijoon Lee . . . 6992 1 5 Jed Fisher . F. . 6992 1 6 Timothy Stemmler . L. . 6992 1 7 Shahriar Mobashery . . . 6992 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'bacterial cell wall' 6992 1 peptidoglycan 6992 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6992 _Assembly.ID 1 _Assembly.Name peptidoglycan _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _Assembly.Molecular_mass 2000 _Assembly.Enzyme_commission_number . _Assembly.Details 'bacterial cell wall peptidoglycan' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID 'bacterial cell wall peptidoglycan' 6992 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 'bacterial cell wall peptidoglycan' 1 $Peptidoglycan . . yes unfolded no no . . . 6992 1 stop_ loop_ _Assembly_systematic_name.Name _Assembly_systematic_name.Naming_system _Assembly_systematic_name.Entry_ID _Assembly_systematic_name.Assembly_ID peptidoglycan IUPAC 6992 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Peptidoglycan _Entity.Sf_category entity _Entity.Sf_framecode Peptidoglycan _Entity.Entry_ID 6992 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Bacterial cell wall peptidoglycan' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polysaccharide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code XXXXEKXXXXXXEKXX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2000 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'cell wall component' 6992 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID peptidoglycan synonym 6992 1 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID n/a IUPAC 6992 1 stop_ loop_ _Entity_keyword.Keyword _Entity_keyword.Entry_ID _Entity_keyword.Entity_ID 'bacterial cell wall' 6992 1 peptidoglycan 6992 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 . NAG . 6992 1 2 . NAM . 6992 1 3 . DGL . 6992 1 4 . DAL . 6992 1 5 . GLU . 6992 1 6 . LYS . 6992 1 7 . DAL . 6992 1 8 . DAL . 6992 1 9 . NAG . 6992 1 10 . NAM . 6992 1 11 . DGL . 6992 1 12 . DAL . 6992 1 13 . GLU . 6992 1 14 . LYS . 6992 1 15 . DAL . 6992 1 16 . DAL . 6992 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 . NAG 1 1 6992 1 . NAM 2 2 6992 1 . DGL 3 3 6992 1 . ALA 4 4 6992 1 . GLU 5 5 6992 1 . LYS 6 6 6992 1 . DAL 7 7 6992 1 . DAL 8 8 6992 1 . NAG 9 9 6992 1 . NAM 10 10 6992 1 . DGL 11 11 6992 1 . DAL 12 12 6992 1 . GLU 13 13 6992 1 . LYS 14 14 6992 1 . DAL 15 15 6992 1 . DAL 16 16 6992 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 6992 _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 $Peptidoglycan . 1280 organism . . 'Staphylococcus aureus' 'Staphylococcus aureus' . Bacteria . Staphylococcus aureus . . . . . . . . . . . . . . . . . . . . . 6992 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 6992 _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 1 $Peptidoglycan . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6992 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NAG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAG _Chem_comp.Entry_ID 6992 _Chem_comp.ID NAG _Chem_comp.Provenance PDB _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 Sep 28 18:34:43 2011 ; _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 6992 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 6992 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 6992 NAG CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O SMILES CACTVS 3.370 6992 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 6992 NAG O=C(NC1C(O)C(O)C(OC1O)CO)C SMILES ACDLabs 12.01 6992 NAG OVRNDRQMDRJTHS-FMDGEEDCSA-N InChIKey InChI 1.03 6992 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 6992 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 6992 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 . 6992 NAG C2 . C2 . . C . . R 0 . . . . no no . . . . 6.973 . 29.233 . 27.644 . 0.790 -0.220 0.112 2 . 6992 NAG C3 . C3 . . C . . R 0 . . . . no no . . . . 7.667 . 29.055 . 29.000 . -0.124 -1.390 -0.265 3 . 6992 NAG C4 . C4 . . C . . S 0 . . . . no no . . . . 7.573 . 27.588 . 29.490 . -1.526 -1.129 0.294 4 . 6992 NAG C5 . C5 . . C . . R 0 . . . . no no . . . . 7.902 . 26.592 . 28.373 . -2.042 0.207 -0.246 5 . 6992 NAG C6 . C6 . . C . . N 0 . . . . no no . . . . 7.599 . 25.173 . 28.797 . -3.417 0.504 0.355 6 . 6992 NAG C7 . C7 . . C . . N 0 . . . . no no . . . . 6.291 . 31.299 . 26.595 . 3.197 0.157 0.076 7 . 6992 NAG C8 . C8 . . C . . N 0 . . . . no no . . . . 6.684 . 32.649 . 26.036 . 4.559 -0.052 -0.533 8 . 6992 NAG N2 . N2 . . N . . N 0 . . . . no no . . . . 7.268 . 30.545 . 27.089 . 2.114 -0.422 -0.480 9 . 6992 NAG O1 . O1 . . O . . N 0 . . . . no yes . . . . 6.676 . 28.363 . 25.419 . 1.003 2.185 -0.024 10 . 6992 NAG O3 . O3 . . O . . N 0 . . . . no yes . . . . 7.038 . 29.909 . 29.947 . 0.395 -2.600 0.291 11 . 6992 NAG O4 . O4 . . O . . N 0 . . . . no no . . . . 8.494 . 27.358 . 30.574 . -2.405 -2.180 -0.114 12 . 6992 NAG O5 . O5 . . O . . N 0 . . . . no no . . . . 7.104 . 26.875 . 27.206 . -1.130 1.248 0.113 13 . 6992 NAG O6 . O6 . . O . . N 0 . . . . no no . . . . 6.232 . 25.040 . 29.165 . -3.949 1.691 -0.236 14 . 6992 NAG O7 . O7 . . O . . N 0 . . . . no no . . . . 5.114 . 30.936 . 26.562 . 3.074 0.845 1.067 15 . 6992 NAG H1 . H1 . . H . . N 0 . . . . no no . . . . 8.478 . 28.225 . 26.471 . 0.133 1.040 -1.509 16 . 6992 NAG H2 . H2 . . H . . N 0 . . . . no no . . . . 5.890 . 29.142 . 27.814 . 0.879 -0.163 1.197 17 . 6992 NAG H3 . H3 . . H . . N 0 . . . . no no . . . . 8.731 . 29.311 . 28.891 . -0.174 -1.478 -1.350 18 . 6992 NAG H4 . H4 . . H . . N 0 . . . . no no . . . . 6.536 . 27.433 . 29.822 . -1.483 -1.091 1.382 19 . 6992 NAG H5 . H5 . . H . . N 0 . . . . no no . . . . 8.975 . 26.694 . 28.151 . -2.123 0.154 -1.332 20 . 6992 NAG H61 . H61 . . H . . N 0 . . . . no no . . . . 7.813 . 24.494 . 27.959 . -4.088 -0.333 0.157 21 . 6992 NAG H62 . H62 . . H . . N 0 . . . . no no . . . . 8.230 . 24.913 . 29.659 . -3.320 0.645 1.431 22 . 6992 NAG H81 . H81 . . H . . N 0 . . . . no no . . . . 5.791 . 33.159 . 25.646 . 4.560 0.320 -1.558 23 . 6992 NAG H82 . H82 . . H . . N 0 . . . . no no . . . . 7.136 . 33.258 . 26.833 . 5.305 0.490 0.050 24 . 6992 NAG H83 . H83 . . H . . N 0 . . . . no no . . . . 7.411 . 32.511 . 25.222 . 4.799 -1.115 -0.532 25 . 6992 NAG HN2 . HN2 . . H . . N 0 . . . . no no . . . . 8.210 . 30.881 . 27.079 . 2.212 -0.973 -1.273 26 . 6992 NAG HO1 . HO1 . . H . . N 0 . . . . no no . . . . 6.933 . 27.696 . 24.793 . 0.679 3.044 -0.328 27 . 6992 NAG HO3 . HO3 . . H . . N 0 . . . . no no . . . . 7.459 . 29.809 . 30.793 . -0.135 -3.384 0.091 28 . 6992 NAG HO4 . HO4 . . H . . N 0 . . . . no no . . . . 8.425 . 26.456 . 30.863 . -3.312 -2.079 0.206 29 . 6992 NAG HO6 . HO6 . . H . . N 0 . . . . no no . . . . 6.060 . 24.143 . 29.428 . -4.822 1.940 0.099 30 . 6992 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 . 6992 NAG 2 . SING C1 O1 no N 2 . 6992 NAG 3 . SING C1 O5 no N 3 . 6992 NAG 4 . SING C1 H1 no N 4 . 6992 NAG 5 . SING C2 C3 no N 5 . 6992 NAG 6 . SING C2 N2 no N 6 . 6992 NAG 7 . SING C2 H2 no N 7 . 6992 NAG 8 . SING C3 C4 no N 8 . 6992 NAG 9 . SING C3 O3 no N 9 . 6992 NAG 10 . SING C3 H3 no N 10 . 6992 NAG 11 . SING C4 C5 no N 11 . 6992 NAG 12 . SING C4 O4 no N 12 . 6992 NAG 13 . SING C4 H4 no N 13 . 6992 NAG 14 . SING C5 C6 no N 14 . 6992 NAG 15 . SING C5 O5 no N 15 . 6992 NAG 16 . SING C5 H5 no N 16 . 6992 NAG 17 . SING C6 O6 no N 17 . 6992 NAG 18 . SING C6 H61 no N 18 . 6992 NAG 19 . SING C6 H62 no N 19 . 6992 NAG 20 . SING C7 C8 no N 20 . 6992 NAG 21 . SING C7 N2 no N 21 . 6992 NAG 22 . DOUB C7 O7 no N 22 . 6992 NAG 23 . SING C8 H81 no N 23 . 6992 NAG 24 . SING C8 H82 no N 24 . 6992 NAG 25 . SING C8 H83 no N 25 . 6992 NAG 26 . SING N2 HN2 no N 26 . 6992 NAG 27 . SING O1 HO1 no N 27 . 6992 NAG 28 . SING O3 HO3 no N 28 . 6992 NAG 29 . SING O4 HO4 no N 29 . 6992 NAG 30 . SING O6 HO6 no N 30 . 6992 NAG stop_ save_ save_chem_comp_NAM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NAM _Chem_comp.Entry_ID 6992 _Chem_comp.ID NAM _Chem_comp.Provenance PDB _Chem_comp.Name 'NAM NAPTHYLAMINOALANINE' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code NAM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-08-06 _Chem_comp.Release_status OBS _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code NAM _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 ALA _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 yes _Chem_comp.Formula 'C13 H14 N2 O' _Chem_comp.Formula_weight 214.263 _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 2FIV _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 Sep 28 18:35:23 2011 ; _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 c1ccc2c(c1)cccc2CC(C(=O)N)N SMILES 'OpenEye OEToolkits' 1.5.0 6992 NAM c1ccc2c(c1)cccc2C[C@@H](C(=O)N)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6992 NAM DGFMSNJYBBNHCX-LBPRGKRZSA-N InChIKey InChI 1.03 6992 NAM InChI=1S/C13H14N2O/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8,14H2,(H2,15,16)/t12-/m0/s1 InChI InChI 1.03 6992 NAM N[C@@H](Cc1cccc2ccccc12)C(N)=O SMILES_CANONICAL CACTVS 3.341 6992 NAM N[CH](Cc1cccc2ccccc12)C(N)=O SMILES CACTVS 3.341 6992 NAM O=C(N)C(N)Cc2cccc1ccccc12 SMILES ACDLabs 10.04 6992 NAM 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 (2S)-2-amino-3-naphthalen-1-yl-propanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6992 NAM '(2S)-2-amino-3-naphthalen-1-ylpropanamide (non-preferred name)' 'SYSTEMATIC NAME' ACDLabs 10.04 6992 NAM 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 . . . . 23.837 . 2.590 . 30.563 . 1.309 1.115 2.118 1 . 6992 NAM CA . CA . . C . . S 0 . . . . no no . . . . 23.642 . 2.519 . 32.008 . 0.016 0.428 1.995 2 . 6992 NAM CB . CB . . C . . N 0 . . . . no no . . . . 24.464 . 1.360 . 32.612 . 0.195 -0.852 1.176 3 . 6992 NAM C . C . . C . . N 0 . . . . no no . . . . 24.148 . 3.845 . 32.578 . -0.499 0.079 3.367 4 . 6992 NAM O . O . . O . . N 0 . . . . no no . . . . 25.283 . 4.201 . 32.204 . 0.279 -0.146 4.268 5 . 6992 NAM NXT . NXT . . N . . N 0 . . . . no no . . . . 23.273 . 4.753 . 32.972 . -1.827 0.018 3.592 6 . 6992 NAM CG . CG . . C . . N 0 . . . . yes no . . . . 24.346 . 0.049 . 31.858 . 0.711 -0.503 -0.195 7 . 6992 NAM CD1 . CD1 . . C . . N 0 . . . . yes no . . . . 25.334 . -0.355 . 30.968 . 2.051 -0.441 -0.427 8 . 6992 NAM CE1 . CE1 . . C . . N 0 . . . . yes no . . . . 25.232 . -1.545 . 30.265 . 2.546 -0.120 -1.689 9 . 6992 NAM CZ1 . CZ1 . . C . . N 0 . . . . yes no . . . . 24.134 . -2.377 . 30.432 . 1.705 0.139 -2.727 10 . 6992 NAM CE2 . CE2 . . C . . N 0 . . . . yes no . . . . 23.122 . -2.000 . 31.325 . 0.315 0.084 -2.526 11 . 6992 NAM CH1 . CH1 . . C . . N 0 . . . . yes no . . . . 22.006 . -2.812 . 31.526 . -0.583 0.347 -3.573 12 . 6992 NAM CP . CP . . C . . N 0 . . . . yes no . . . . 21.032 . -2.412 . 32.419 . -1.923 0.284 -3.342 13 . 6992 NAM CH2 . CH2 . . C . . N 0 . . . . yes no . . . . 21.136 . -1.231 . 33.111 . -2.419 -0.035 -2.079 14 . 6992 NAM CZ2 . CZ2 . . C . . N 0 . . . . yes no . . . . 22.225 . -0.405 . 32.935 . -1.578 -0.295 -1.041 15 . 6992 NAM CD2 . CD2 . . C . . N 0 . . . . yes no . . . . 23.238 . -0.778 . 32.038 . -0.188 -0.246 -1.243 16 . 6992 NAM H . H . . H . . N 0 . . . . no no . . . . 23.294 . 3.355 . 30.164 . 1.663 1.235 1.181 17 . 6992 NAM H2 . H2 . . H . . N 0 . . . . no yes . . . . 23.627 . 1.701 . 30.108 . 1.934 0.475 2.584 18 . 6992 NAM HA . HA . . H . . N 0 . . . . no no . . . . 22.568 . 2.341 . 32.251 . -0.696 1.083 1.494 19 . 6992 NAM HB2 . HB2 . . H . . N 0 . . . . no no . . . . 25.534 . 1.654 . 32.714 . 0.908 -1.506 1.677 20 . 6992 NAM HB3 . HB3 . . H . . N 0 . . . . no no . . . . 24.201 . 1.215 . 33.686 . -0.764 -1.361 1.085 21 . 6992 NAM HNX1 . HNX1 . . H . . N 0 . . . . no no . . . . 22.344 . 4.461 . 33.277 . -2.159 -0.205 4.476 22 . 6992 NAM HNX2 . HNX2 . . H . . N 0 . . . . no no . . . . 23.610 . 5.637 . 33.352 . -2.450 0.199 2.871 23 . 6992 NAM HD1 . HD1 . . H . . N 0 . . . . no no . . . . 26.220 . 0.284 . 30.816 . 2.740 -0.642 0.379 24 . 6992 NAM HE1 . HE1 . . H . . N 0 . . . . no no . . . . 26.033 . -1.833 . 29.564 . 3.614 -0.076 -1.846 25 . 6992 NAM HZ1 . HZ1 . . H . . N 0 . . . . no no . . . . 24.066 . -3.320 . 29.865 . 2.104 0.387 -3.700 26 . 6992 NAM HH1 . HH1 . . H . . N 0 . . . . no no . . . . 21.894 . -3.764 . 30.981 . -0.214 0.597 -4.557 27 . 6992 NAM HP . HP . . H . . N 0 . . . . no no . . . . 20.148 . -3.051 . 32.583 . -2.612 0.486 -4.148 28 . 6992 NAM HH2 . HH2 . . H . . N 0 . . . . no no . . . . 20.337 . -0.943 . 33.815 . -3.487 -0.078 -1.922 29 . 6992 NAM HZ2 . HZ2 . . H . . N 0 . . . . no no . . . . 22.284 . 0.538 . 33.502 . -1.977 -0.542 -0.068 30 . 6992 NAM 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 . 6992 NAM 2 . SING N H no N 2 . 6992 NAM 3 . SING N H2 no N 3 . 6992 NAM 4 . SING CA CB no N 4 . 6992 NAM 5 . SING CA C no N 5 . 6992 NAM 6 . SING CA HA no N 6 . 6992 NAM 7 . SING CB CG no N 7 . 6992 NAM 8 . SING CB HB2 no N 8 . 6992 NAM 9 . SING CB HB3 no N 9 . 6992 NAM 10 . DOUB C O no N 10 . 6992 NAM 11 . SING C NXT no N 11 . 6992 NAM 12 . SING NXT HNX1 no N 12 . 6992 NAM 13 . SING NXT HNX2 no N 13 . 6992 NAM 14 . DOUB CG CD1 yes N 14 . 6992 NAM 15 . SING CG CD2 yes N 15 . 6992 NAM 16 . SING CD1 CE1 yes N 16 . 6992 NAM 17 . SING CD1 HD1 no N 17 . 6992 NAM 18 . DOUB CE1 CZ1 yes N 18 . 6992 NAM 19 . SING CE1 HE1 no N 19 . 6992 NAM 20 . SING CZ1 CE2 yes N 20 . 6992 NAM 21 . SING CZ1 HZ1 no N 21 . 6992 NAM 22 . SING CE2 CH1 yes N 22 . 6992 NAM 23 . DOUB CE2 CD2 yes N 23 . 6992 NAM 24 . DOUB CH1 CP yes N 24 . 6992 NAM 25 . SING CH1 HH1 no N 25 . 6992 NAM 26 . SING CP CH2 yes N 26 . 6992 NAM 27 . SING CP HP no N 27 . 6992 NAM 28 . DOUB CH2 CZ2 yes N 28 . 6992 NAM 29 . SING CH2 HH2 no N 29 . 6992 NAM 30 . SING CZ2 CD2 yes N 30 . 6992 NAM 31 . SING CZ2 HZ2 no N 31 . 6992 NAM stop_ save_ save_chem_comp_DAL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DAL _Chem_comp.Entry_ID 6992 _Chem_comp.ID DAL _Chem_comp.Provenance PDB _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 Sep 28 18:36:12 2011 ; _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 6992 DAL C[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6992 DAL C[C@@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 6992 DAL C[CH](N)C(O)=O SMILES CACTVS 3.341 6992 DAL InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m1/s1 InChI InChI 1.03 6992 DAL O=C(O)C(N)C SMILES ACDLabs 10.04 6992 DAL QNAYBMKLOCPYGJ-UWTATZPHSA-N InChIKey InChI 1.03 6992 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 6992 DAL D-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 6992 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 . 6992 DAL CA . CA . . C . . R 0 . . . . no no . . . . 17.495 . 30.650 . 26.346 . -0.724 0.176 0.402 2 . 6992 DAL CB . CB . . C . . N 0 . . . . no no . . . . 16.859 . 31.287 . 25.124 . -1.205 1.374 -0.420 3 . 6992 DAL C . C . . C . . N 0 . . . . no no . . . . 17.165 . 29.151 . 26.377 . 0.709 -0.132 0.051 4 . 6992 DAL O . O . . O . . N 0 . . . . no no . . . . 16.244 . 28.758 . 27.139 . 1.001 -1.213 -0.403 5 . 6992 DAL OXT . OXT . . O . . N 0 . . . . no yes . . . . 17.840 . 28.394 . 25.631 . 1.660 0.795 0.243 6 . 6992 DAL H . H . . H . . N 0 . . . . no no . . . . 16.893 . 30.656 . 28.287 . -1.281 -1.723 0.736 7 . 6992 DAL H2 . H2 . . H . . N 0 . . . . no yes . . . . 17.663 . 32.023 . 27.834 . -2.509 -0.741 0.351 8 . 6992 DAL HA . HA . . H . . N 0 . . . . no no . . . . 18.589 . 30.759 . 26.304 . -0.796 0.411 1.464 9 . 6992 DAL HB1 . HB1 . . H . . N 0 . . . . no no . . . . 16.705 . 32.361 . 25.308 . -1.133 1.139 -1.481 10 . 6992 DAL HB2 . HB2 . . H . . N 0 . . . . no no . . . . 17.521 . 31.155 . 24.255 . -2.241 1.597 -0.166 11 . 6992 DAL HB3 . HB3 . . H . . N 0 . . . . no no . . . . 15.890 . 30.807 . 24.923 . -0.582 2.240 -0.197 12 . 6992 DAL HXT . HXT . . H . . N 0 . . . . no yes . . . . 17.544 . 27.498 . 25.738 . 2.580 0.598 0.018 13 . 6992 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 . 6992 DAL 2 . SING N H no N 2 . 6992 DAL 3 . SING N H2 no N 3 . 6992 DAL 4 . SING CA CB no N 4 . 6992 DAL 5 . SING CA C no N 5 . 6992 DAL 6 . SING CA HA no N 6 . 6992 DAL 7 . SING CB HB1 no N 7 . 6992 DAL 8 . SING CB HB2 no N 8 . 6992 DAL 9 . SING CB HB3 no N 9 . 6992 DAL 10 . DOUB C O no N 10 . 6992 DAL 11 . SING C OXT no N 11 . 6992 DAL 12 . SING OXT HXT no N 12 . 6992 DAL stop_ save_ save_chem_comp_DGL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DGL _Chem_comp.Entry_ID 6992 _Chem_comp.ID DGL _Chem_comp.Provenance PDB _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 Sep 28 18:37:47 2011 ; _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 6992 DGL C(CC(=O)O)[C@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 6992 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 6992 DGL N[C@H](CCC(O)=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 6992 DGL N[CH](CCC(O)=O)C(O)=O SMILES CACTVS 3.370 6992 DGL O=C(O)C(N)CCC(=O)O SMILES ACDLabs 12.01 6992 DGL WHUUTDBJXJRKMK-GSVOUGTGSA-N InChIKey InChI 1.03 6992 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 6992 DGL 'D-glutamic acid' 'SYSTEMATIC NAME' ACDLabs 12.01 6992 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 . 6992 DGL CA . CA . . C . . R 0 . . . . no no . . . . 14.782 . -5.702 . 28.834 . -1.130 0.510 0.451 2 . 6992 DGL C . C . . C . . N 0 . . . . no no . . . . 14.875 . -6.180 . 30.276 . -2.352 -0.272 0.040 3 . 6992 DGL O . O . . O . . N 0 . . . . no no . . . . 14.832 . -7.381 . 30.553 . -2.999 0.079 -0.918 4 . 6992 DGL CB . CB . . C . . N 0 . . . . no no . . . . 13.397 . -5.090 . 28.574 . 0.125 -0.199 -0.062 5 . 6992 DGL CG . CG . . C . . N 0 . . . . no no . . . . 13.060 . -4.844 . 27.093 . 1.368 0.525 0.460 6 . 6992 DGL CD . CD . . C . . N 0 . . . . no no . . . . 13.663 . -3.568 . 26.500 . 2.605 -0.173 -0.045 7 . 6992 DGL OE1 . OE1 . . O . . N 0 . . . . no no . . . . 14.422 . -2.859 . 27.182 . 2.502 -1.149 -0.750 8 . 6992 DGL OE2 . OE2 . . O . . N 0 . . . . no no . . . . 13.367 . -3.264 . 25.323 . 3.820 0.290 0.289 9 . 6992 DGL OXT . OXT . . O . . N 0 . . . . no yes . . . . 15.022 . -5.237 . 31.196 . -2.720 -1.357 0.738 10 . 6992 DGL H . H . . H . . N 0 . . . . no no . . . . 15.696 . -4.464 . 27.519 . -1.236 1.826 -1.129 11 . 6992 DGL H2 . H2 . . H . . N 0 . . . . no yes . . . . 15.735 . -3.931 . 29.062 . -1.984 2.373 0.252 12 . 6992 DGL HA . HA . . H . . N 0 . . . . no no . . . . 14.940 . -6.589 . 28.203 . -1.091 0.577 1.538 13 . 6992 DGL HB2 . HB2 . . H . . N 0 . . . . no no . . . . 12.645 . -5.785 . 28.976 . 0.130 -1.230 0.291 14 . 6992 DGL HB3 . HB3 . . H . . N 0 . . . . no no . . . . 13.359 . -4.119 . 29.090 . 0.129 -0.188 -1.152 15 . 6992 DGL HG2 . HG2 . . H . . N 0 . . . . no no . . . . 13.446 . -5.697 . 26.516 . 1.363 1.556 0.107 16 . 6992 DGL HG3 . HG3 . . H . . N 0 . . . . no no . . . . 11.966 . -4.769 . 27.006 . 1.364 0.514 1.550 17 . 6992 DGL HE2 . HE2 . . H . . N 0 . . . . no no . . . . 13.804 . -2.455 . 25.085 . 4.583 -0.191 -0.059 18 . 6992 DGL HXT . HXT . . H . . N 0 . . . . no yes . . . . 15.084 . -5.639 . 32.055 . -3.510 -1.826 0.436 19 . 6992 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 . 6992 DGL 2 . SING N H no N 2 . 6992 DGL 3 . SING N H2 no N 3 . 6992 DGL 4 . SING CA C no N 4 . 6992 DGL 5 . SING CA CB no N 5 . 6992 DGL 6 . SING CA HA no N 6 . 6992 DGL 7 . DOUB C O no N 7 . 6992 DGL 8 . SING C OXT no N 8 . 6992 DGL 9 . SING CB CG no N 9 . 6992 DGL 10 . SING CB HB2 no N 10 . 6992 DGL 11 . SING CB HB3 no N 11 . 6992 DGL 12 . SING CG CD no N 12 . 6992 DGL 13 . SING CG HG2 no N 13 . 6992 DGL 14 . SING CG HG3 no N 14 . 6992 DGL 15 . DOUB CD OE1 no N 15 . 6992 DGL 16 . SING CD OE2 no N 16 . 6992 DGL 17 . SING OE2 HE2 no N 17 . 6992 DGL 18 . SING OXT HXT no N 18 . 6992 DGL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6992 _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 'Bacterial cell wall peptidoglycan' '[U-13C; U-15N]' . . 1 $Peptidoglycan . . . . . . . . . . 6992 1 2 H2O . . . . . . . 90 . . % . . . . 6992 1 3 D2O . . . . . . . 10 . . % . . . . 6992 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6992 _Sample.ID 2 _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 'Bacterial cell wall peptidoglycan' '[U-13C; U-15N]' . . 1 $Peptidoglycan . . . . . . . . . . 6992 2 2 D2O . . . . . . . 100 . . % . . . . 6992 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6992 _Sample_condition_list.ID 1 _Sample_condition_list.Details . 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 4 . pH 6992 1 temperature 298 0.1 K 6992 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 6992 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID UCSF . http://www.cgl.ucsf.edu/home/sparky/ 6992 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'spectral analysis' 6992 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 6992 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 6992 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 6992 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 720 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6992 _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 COSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6992 1 2 TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6992 1 3 '1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6992 1 4 '1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6992 1 5 NOE no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6992 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6992 _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 . . . . . . . . . 6992 1 H 1 DSS 'methyl protons' . . . . ppm 0 external indirect 1.0 . . . . . . . . . 6992 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 6992 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6992 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 COSY . . . 6992 1 2 TOCSY . . . 6992 1 3 '1H-15N HSQC' . . . 6992 1 4 '1H-13C HSQC' . . . 6992 1 5 NOE . . . 6992 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 NAG H H 1 8.36 0.01 . . . . . . . NAG1 H . 6992 1 2 . 1 1 1 1 NAG H81 H 1 2.0 0.01 . . . . . . . NAG1 CH3 . 6992 1 3 . 1 1 1 1 NAG H82 H 1 2.0 0.01 . . . . . . . NAG1 CH3 . 6992 1 4 . 1 1 1 1 NAG H83 H 1 2.0 0.01 . . . . . . . NAG1 CH3 . 6992 1 5 . 1 1 1 1 NAG H1 H 1 4.47 0.01 . . . . . . . NAG1 H1 . 6992 1 6 . 1 1 1 1 NAG H2 H 1 3.69 0.01 . . . . . . . NAG1 H2 . 6992 1 7 . 1 1 1 1 NAG H3 H 1 3.51 0.01 . . . . . . . NAG1 H3 . 6992 1 8 . 1 1 1 1 NAG H4 H 1 3.84 0.01 . . . . . . . NAG1 H4 . 6992 1 9 . 1 1 1 1 NAG H5 H 1 3.37 0.01 . . . . . . . NAG1 H5 . 6992 1 10 . 1 1 1 1 NAG H6 H 1 3.86 0.01 . . . . . . . NAG1 H6 . 6992 1 11 . 1 1 1 1 NAG C8 C 13 22.83 0.1 . . . . . . . NAG1 CH3 . 6992 1 12 . 1 1 1 1 NAG C1 C 13 101.0 0.1 . . . . . . . NAG1 C1 . 6992 1 13 . 1 1 1 1 NAG C2 C 13 56.79 0.1 . . . . . . . NAG1 C2 . 6992 1 14 . 1 1 1 1 NAG C3 C 13 74.32 0.1 . . . . . . . NAG1 C3 . 6992 1 15 . 1 1 1 1 NAG C4 C 13 75.62 0.1 . . . . . . . NAG1 C4 . 6992 1 16 . 1 1 1 1 NAG C5 C 13 76.83 0.1 . . . . . . . NAG1 C5 . 6992 1 17 . 1 1 1 1 NAG C6 C 13 60.69 0.1 . . . . . . . NAG1 C6 . 6992 1 18 . 1 1 1 1 NAG N N 15 122.92 0.1 . . . . . . . NAG1 N . 6992 1 19 . 1 1 2 2 NAM H H 1 7.95 0.01 . . . . . . . NAM1 H . 6992 1 20 . 1 1 2 2 NAM H1 H 1 4.47 0.01 . . . . . . . NAM1 H1 . 6992 1 21 . 1 1 2 2 NAM H2 H 1 3.78 0.01 . . . . . . . NAM1 H2 . 6992 1 22 . 1 1 2 2 NAM H3 H 1 3.6 0.01 . . . . . . . NAM1 H3 . 6992 1 23 . 1 1 2 2 NAM H4 H 1 3.82 0.01 . . . . . . . NAM1 H4 . 6992 1 24 . 1 1 2 2 NAM H5 H 1 3.47 0.01 . . . . . . . NAM1 H5 . 6992 1 25 . 1 1 2 2 NAM H6 H 1 3.90 0.01 . . . . . . . NAM1 H6 . 6992 1 26 . 1 1 2 2 NAM C1 C 13 101.9 0.1 . . . . . . . NAM1 C1 . 6992 1 27 . 1 1 2 2 NAM C2 C 13 55.4 0.1 . . . . . . . NAM1 C2 . 6992 1 28 . 1 1 2 2 NAM C3 C 13 80.08 0.1 . . . . . . . NAM1 C3 . 6992 1 29 . 1 1 2 2 NAM C4 C 13 75.62 0.1 . . . . . . . NAM1 C4 . 6992 1 30 . 1 1 2 2 NAM C5 C 13 75.81 0.1 . . . . . . . NAM1 C5 . 6992 1 31 . 1 1 2 2 NAM C6 C 13 61.89 0.1 . . . . . . . NAM1 C6 . 6992 1 32 . 1 1 2 2 NAM C8 C 13 23.02 0.1 . . . . . . . NAM1 CH3 . 6992 1 33 . 1 1 2 2 NAM N N 15 121.9 0.1 . . . . . . . NAM1 N . 6992 1 34 . 1 1 3 3 DGL HA H 1 4.35 0.01 . . . . . . . D-Lac1 HA . 6992 1 35 . 1 1 3 3 DGL HB H 1 1.35 0.01 . . . . . . . D-Lac1 HB . 6992 1 36 . 1 1 3 3 DGL CA C 13 78.96 0.1 . . . . . . . D-Lac1 CA . 6992 1 37 . 1 1 3 3 DGL CB C 13 18.75 0.1 . . . . . . . D-Lac1 CB . 6992 1 38 . 1 1 4 4 DAL H H 1 8.27 0.01 . . . . . . . L-Ala1 H . 6992 1 39 . 1 1 4 4 DAL HA H 1 4.29 0.01 . . . . . . . L-Ala1 HA . 6992 1 40 . 1 1 4 4 DAL HB1 H 1 1.39 0.01 . . . . . . . L-Ala1 HB . 6992 1 41 . 1 1 4 4 DAL HB2 H 1 1.39 0.01 . . . . . . . L-Ala1 HB . 6992 1 42 . 1 1 4 4 DAL HB3 H 1 1.39 0.01 . . . . . . . L-Ala1 HB . 6992 1 43 . 1 1 4 4 DAL CA C 13 50.48 0.1 . . . . . . . L-Ala1 CA . 6992 1 44 . 1 1 4 4 DAL CB C 13 17.73 0.1 . . . . . . . L-Ala1 CB . 6992 1 45 . 1 1 4 4 DAL N N 15 126.83 0.1 . . . . . . . L-Ala1 N . 6992 1 46 . 1 1 5 5 GLU H H 1 8.11 0.01 . . . . . . . Glu1 H . 6992 1 47 . 1 1 5 5 GLU HA H 1 4.28 0.01 . . . . . . . Glu1 HA . 6992 1 48 . 1 1 5 5 GLU HB2 H 1 2.08 0.01 . . . . . . . Glu1 HB . 6992 1 49 . 1 1 5 5 GLU HB3 H 1 1.91 0.01 . . . . . . . Glu1 HB . 6992 1 50 . 1 1 5 5 GLU HG2 H 1 2.28 0.01 . . . . . . . Glu1 HG . 6992 1 51 . 1 1 5 5 GLU CA C 13 28.59 0.1 . . . . . . . Glu1 CA . 6992 1 52 . 1 1 5 5 GLU CB C 13 28.59 0.1 . . . . . . . Glu1 CB . 6992 1 53 . 1 1 5 5 GLU CG C 13 32.2 0.1 . . . . . . . Glu1 CG . 6992 1 54 . 1 1 5 5 GLU N N 15 122.81 0.1 . . . . . . . Glu1 N . 6992 1 55 . 1 1 6 6 LYS H H 1 8.23 0.01 . . . . . . . Lys1 H . 6992 1 56 . 1 1 6 6 LYS HA H 1 4.2 0.01 . . . . . . . Lys1 HA . 6992 1 57 . 1 1 6 6 LYS HB2 H 1 1.76 0.01 . . . . . . . Lys1 HB . 6992 1 58 . 1 1 6 6 LYS HB3 H 1 1.73 0.01 . . . . . . . Lys1 HB . 6992 1 59 . 1 1 6 6 LYS HG2 H 1 1.43 0.01 . . . . . . . Lys1 HG . 6992 1 60 . 1 1 6 6 LYS HG3 H 1 1.38 0.01 . . . . . . . Lys1 HG . 6992 1 61 . 1 1 6 6 LYS HD2 H 1 1.65 0.01 . . . . . . . Lys1 HD . 6992 1 62 . 1 1 6 6 LYS HE2 H 1 2.97 0.01 . . . . . . . Lys1 HE . 6992 1 63 . 1 1 6 6 LYS HZ1 H 1 7.5 0.01 . . . . . . . Lys1 HZ . 6992 1 64 . 1 1 6 6 LYS HZ2 H 1 7.5 0.01 . . . . . . . Lys1 HZ . 6992 1 65 . 1 1 6 6 LYS HZ3 H 1 7.5 0.01 . . . . . . . Lys1 HZ . 6992 1 66 . 1 1 6 6 LYS CA C 13 54.66 0.1 . . . . . . . Lys1 CA . 6992 1 67 . 1 1 6 6 LYS CB C 13 31.09 0.1 . . . . . . . Lys1 CB . 6992 1 68 . 1 1 6 6 LYS CG C 13 22.65 0.1 . . . . . . . Lys1 CG . 6992 1 69 . 1 1 6 6 LYS CD C 13 27.1 0.1 . . . . . . . Lys1 CD . 6992 1 70 . 1 1 6 6 LYS CE C 13 40.09 0.1 . . . . . . . Lys1 CE . 6992 1 71 . 1 1 6 6 LYS N N 15 125.86 0.1 . . . . . . . Lys1 N . 6992 1 72 . 1 1 7 7 DAL H H 1 8.28 0.01 . . . . . . . D-Ala2 H . 6992 1 73 . 1 1 7 7 DAL HA H 1 4.29 0.01 . . . . . . . D-Ala2 HA . 6992 1 74 . 1 1 7 7 DAL HB H 1 1.33 0.01 . . . . . . . D-Ala2 HB . 6992 1 75 . 1 1 7 7 DAL CA C 13 50.48 0.1 . . . . . . . D-Ala2 CA . 6992 1 76 . 1 1 7 7 DAL CB C 13 17.27 0.1 . . . . . . . D-Ala2 CB . 6992 1 77 . 1 1 7 7 DAL N N 15 127.25 0.1 . . . . . . . D-Ala2 N . 6992 1 78 . 1 1 8 8 DAL H H 1 8.02 0.01 . . . . . . . D-Ala1 H . 6992 1 79 . 1 1 8 8 DAL HA H 1 4.13 0.01 . . . . . . . D-Ala1 HA . 6992 1 80 . 1 1 8 8 DAL HB H 1 1.33 0.01 . . . . . . . D-Ala1 HB . 6992 1 81 . 1 1 8 8 DAL CA C 13 50.95 0.1 . . . . . . . D-Ala1 CA . 6992 1 82 . 1 1 8 8 DAL CB C 13 17.64 0.1 . . . . . . . D-Ala1 CB . 6992 1 83 . 1 1 8 8 DAL N N 15 126.83 0.1 . . . . . . . D-Ala1 N . 6992 1 84 . 1 1 9 9 NAG H H 1 8.41 0.01 . . . . . . . NAG2 H . 6992 1 85 . 1 1 9 9 NAG H1 H 1 4.46 0.01 . . . . . . . NAG2 H1 . 6992 1 86 . 1 1 9 9 NAG H2 H 1 3.72 0.01 . . . . . . . NAG2 H2 . 6992 1 87 . 1 1 9 9 NAG H3 H 1 3.65 0.01 . . . . . . . NAG2 H3 . 6992 1 88 . 1 1 9 9 NAG H4 H 1 3.52 0.01 . . . . . . . NAG2 H4 . 6992 1 89 . 1 1 9 9 NAG H5 H 1 3.42 0.01 . . . . . . . NAG2 H5 . 6992 1 90 . 1 1 9 9 NAG H6 H 1 3.86 0.01 . . . . . . . NAG2 H6 . 6992 1 91 . 1 1 9 9 NAG CH3 C 13 22.83 0.1 . . . . . . . NAG2 CH3 . 6992 1 92 . 1 1 9 9 NAG C1 C 13 101.0 0.1 . . . . . . . NAG2 C1 . 6992 1 93 . 1 1 9 9 NAG C2 C 13 56.14 0.1 . . . . . . . NAG2 C2 . 6992 1 94 . 1 1 9 9 NAG C3 C 13 72.94 0.1 . . . . . . . NAG2 C3 . 6992 1 95 . 1 1 9 9 NAG C4 C 13 80.17 0.1 . . . . . . . NAG2 C4 . 6992 1 96 . 1 1 9 9 NAG C5 C 13 75.44 0.1 . . . . . . . NAG2 C5 . 6992 1 97 . 1 1 9 9 NAG C6 C 13 60.69 0.1 . . . . . . . NAG2 C6 . 6992 1 98 . 1 1 10 10 NAM H H 1 7.63 0.01 . . . . . . . NAM2 H . 6992 1 99 . 1 1 10 10 NAM H1 H 1 4.33 0.01 . . . . . . . NAM2 H1 . 6992 1 100 . 1 1 10 10 NAM H2 H 1 3.7 0.01 . . . . . . . NAM2 H2 . 6992 1 101 . 1 1 10 10 NAM H3 H 1 3.56 0.01 . . . . . . . NAM2 H3 . 6992 1 102 . 1 1 10 10 NAM H4 H 1 3.78 0.01 . . . . . . . NAM2 H4 . 6992 1 103 . 1 1 10 10 NAM H5 H 1 3.43 0.01 . . . . . . . NAM2 H5 . 6992 1 104 . 1 1 10 10 NAM H6 H 1 3.82 0.01 . . . . . . . NAM2 H6 . 6992 1 105 . 1 1 10 10 NAM C8 C 13 23.11 0.1 . . . . . . . NAM2 CH3 . 6992 1 106 . 1 1 10 10 NAM C1 C 13 102.69 0.1 . . . . . . . NAM2 C1 . 6992 1 107 . 1 1 10 10 NAM C2 C 13 56.7 0.1 . . . . . . . NAM2 C2 . 6992 1 108 . 1 1 10 10 NAM C3 C 13 80.08 0.1 . . . . . . . NAM2 C3 . 6992 1 109 . 1 1 10 10 NAM C4 C 13 76.09 0.1 . . . . . . . NAM2 C4 . 6992 1 110 . 1 1 10 10 NAM C5 C 13 75.81 0.1 . . . . . . . NAM2 C5 . 6992 1 111 . 1 1 10 10 NAM C6 C 13 61.06 0.1 . . . . . . . NAM2 C6 . 6992 1 112 . 1 1 10 10 NAM N N 15 122.96 0.1 . . . . . . . NAM2 N . 6992 1 113 . 1 1 11 11 DGL HA H 1 4.37 0.01 . . . . . . . D-Lac2 HA . 6992 1 114 . 1 1 11 11 DGL HB H 1 1.33 0.01 . . . . . . . D-Lac2 HB . 6992 1 115 . 1 1 11 11 DGL CA C 13 78.68 0.1 . . . . . . . D-Lac2 CA . 6992 1 116 . 1 1 11 11 DGL CB C 13 18.66 0.1 . . . . . . . D-Lac2 CB . 6992 1 117 . 1 1 12 12 DAL N N 15 124.68 0.1 . . . . . . . D-Ala2 N . 6992 1 118 . 1 1 12 12 DAL H H 1 8.31 0.01 . . . . . . . D-Ala2 H . 6992 1 119 . 1 1 12 12 DAL HA H 1 4.29 0.01 . . . . . . . D-Ala2 HA . 6992 1 120 . 1 1 12 12 DAL HB1 H 1 1.39 0.01 . . . . . . . D-Ala2 HB . 6992 1 121 . 1 1 12 12 DAL HB2 H 1 1.39 0.01 . . . . . . . D-Ala2 HB . 6992 1 122 . 1 1 12 12 DAL HB3 H 1 1.39 0.01 . . . . . . . D-Ala2 HB . 6992 1 123 . 1 1 12 12 DAL CA C 13 50.48 0.1 . . . . . . . D-Ala2 CA . 6992 1 124 . 1 1 12 12 DAL CB C 13 17.73 0.1 . . . . . . . D-Ala2 CB . 6992 1 125 . 1 1 13 13 GLU H H 1 8.13 0.01 . . . . . . . Glu2 H . 6992 1 126 . 1 1 13 13 GLU HA H 1 4.27 0.01 . . . . . . . Glu2 HA . 6992 1 127 . 1 1 13 13 GLU HB2 H 1 2.08 0.01 . . . . . . . Glu2 HB . 6992 1 128 . 1 1 13 13 GLU HB3 H 1 1.91 0.01 . . . . . . . Glu2 HB . 6992 1 129 . 1 1 13 13 GLU HG2 H 1 2.28 0.01 . . . . . . . Glu2 HG . 6992 1 130 . 1 1 13 13 GLU CA C 13 54.47 0.1 . . . . . . . Glu2 CA . 6992 1 131 . 1 1 13 13 GLU CB C 13 28.59 0.1 . . . . . . . Glu2 CB . 6992 1 132 . 1 1 13 13 GLU N N 15 123.02 0.1 . . . . . . . Glu2 N . 6992 1 133 . 1 1 14 14 LYS H H 1 8.23 0.01 . . . . . . . Lys2 H . 6992 1 134 . 1 1 14 14 LYS HA H 1 4.2 0.01 . . . . . . . Lys2 HA . 6992 1 135 . 1 1 14 14 LYS HB2 H 1 1.76 0.01 . . . . . . . Lys2 HB . 6992 1 136 . 1 1 14 14 LYS HB3 H 1 1.73 0.01 . . . . . . . Lys2 HB . 6992 1 137 . 1 1 14 14 LYS HG2 H 1 1.43 0.01 . . . . . . . Lys2 HG . 6992 1 138 . 1 1 14 14 LYS HG3 H 1 1.38 0.01 . . . . . . . Lys2 HG . 6992 1 139 . 1 1 14 14 LYS HD2 H 1 1.65 0.01 . . . . . . . Lys2 HD . 6992 1 140 . 1 1 14 14 LYS HE3 H 1 2.97 0.01 . . . . . . . Lys2 HE . 6992 1 141 . 1 1 14 14 LYS HZ1 H 1 7.5 0.01 . . . . . . . Lys2 HZ . 6992 1 142 . 1 1 14 14 LYS HZ2 H 1 7.5 0.01 . . . . . . . Lys2 HZ . 6992 1 143 . 1 1 14 14 LYS HZ3 H 1 7.5 0.01 . . . . . . . Lys2 HZ . 6992 1 144 . 1 1 14 14 LYS CA C 13 54.66 0.1 . . . . . . . Lys2 CA . 6992 1 145 . 1 1 14 14 LYS CB C 13 31.09 0.1 . . . . . . . Lys2 CB . 6992 1 146 . 1 1 14 14 LYS CG C 13 22.65 0.1 . . . . . . . Lys2 CG . 6992 1 147 . 1 1 14 14 LYS CD C 13 27.1 0.1 . . . . . . . Lys2 CD . 6992 1 148 . 1 1 14 14 LYS CE C 13 40.09 0.1 . . . . . . . Lys2 CE . 6992 1 149 . 1 1 14 14 LYS N N 15 125.86 0.1 . . . . . . . Lys2 N . 6992 1 150 . 1 1 15 15 DAL H H 1 8.28 0.01 . . . . . . . D-Ala4 H . 6992 1 151 . 1 1 15 15 DAL HA H 1 4.29 0.01 . . . . . . . D-Ala4 HA . 6992 1 152 . 1 1 15 15 DAL HB H 1 1.33 0.01 . . . . . . . D-Ala4 HB . 6992 1 153 . 1 1 15 15 DAL CA C 13 50.48 0.1 . . . . . . . D-Ala4 CA . 6992 1 154 . 1 1 15 15 DAL CB C 13 17.27 0.1 . . . . . . . D-Ala4 CB . 6992 1 155 . 1 1 15 15 DAL N N 15 124.68 0.1 . . . . . . . D-Ala4 N . 6992 1 156 . 1 1 16 16 DAL H H 1 8.02 0.01 . . . . . . . D-Ala3 H . 6992 1 157 . 1 1 16 16 DAL HA H 1 4.13 0.01 . . . . . . . D-Ala3 HA . 6992 1 158 . 1 1 16 16 DAL HB H 1 1.33 0.01 . . . . . . . D-Ala3 HB . 6992 1 159 . 1 1 16 16 DAL CA C 13 50.95 0.1 . . . . . . . D-Ala3 CA . 6992 1 160 . 1 1 16 16 DAL CB C 13 17.64 0.1 . . . . . . . D-Ala3 CB . 6992 1 161 . 1 1 16 16 DAL N N 15 126.83 0.1 . . . . . . . D-Ala3 N . 6992 1 stop_ save_