data_34094 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34094 _Entry.Title ; NMR structure calculation of a composite Cys2His2 type zinc finger protein containing a non-peptide (or oligourea) helical domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-02-05 _Entry.Accession_date 2017-02-05 _Entry.Last_release_date 2017-04-04 _Entry.Original_release_date 2017-04-04 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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.ORCID _Entry_author.Entry_ID 1 V. 'Venkateshaiah M' V. K. . . 34094 2 G. Salgado G. . . . 34094 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CHIMERIC . 34094 OULIGOUREAS . 34094 'TRANSCRIPTION-DNA COMPLEX' . 34094 'ZINC FINGER' . 34094 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34094 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 60 34094 '15N chemical shifts' 30 34094 '1H chemical shifts' 191 34094 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 . . 2017-04-06 . original BMRB . 34094 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5N14 'BMRB Entry Tracking System' 34094 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34094 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; NMR structure calculation of a composite Cys2His2 type zinc finger protein containing a non-peptide (or oligourea) helical domain. ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 V. 'Venkateshaiah Machohally' V. K. . . 34094 1 2 G. Salgado G. . . . 34094 1 3 C. Lombardo C. . . . 34094 1 4 J. Mergny J. L. . . 34094 1 5 G. Guichard G. . . . 34094 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34094 _Assembly.ID 1 _Assembly.Name 'Protein (chimeric oligourea-peptide zinc finger)' _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 entity_1 1 $entity_1 A A yes . . . . . . 34094 1 2 entity_2 2 $entity_ZN B A no . . . . . . 34094 1 3 entity_3 3 $entity_HOH C A no . . . . . . 34094 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34094 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; PFACDICGRKFARSXXXXXX XXRKD ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 25 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3254.846 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 62 PRO . 34094 1 2 63 PHE . 34094 1 3 64 ALA . 34094 1 4 65 CYS . 34094 1 5 66 ASP . 34094 1 6 67 ILE . 34094 1 7 68 CYS . 34094 1 8 69 GLY . 34094 1 9 70 ARG . 34094 1 10 71 LYS . 34094 1 11 72 PHE . 34094 1 12 73 ALA . 34094 1 13 74 ARG . 34094 1 14 75 SER . 34094 1 15 76 OUD . 34094 1 16 77 OUE . 34094 1 17 78 OUK . 34094 1 18 79 OUR . 34094 1 19 80 OUH . 34094 1 20 81 OUK . 34094 1 21 82 OUI . 34094 1 22 83 OUH . 34094 1 23 84 ARG . 34094 1 24 85 LYS . 34094 1 25 86 ASP . 34094 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 . PRO 1 1 34094 1 . PHE 2 2 34094 1 . ALA 3 3 34094 1 . CYS 4 4 34094 1 . ASP 5 5 34094 1 . ILE 6 6 34094 1 . CYS 7 7 34094 1 . GLY 8 8 34094 1 . ARG 9 9 34094 1 . LYS 10 10 34094 1 . PHE 11 11 34094 1 . ALA 12 12 34094 1 . ARG 13 13 34094 1 . SER 14 14 34094 1 . OUD 15 15 34094 1 . OUE 16 16 34094 1 . OUK 17 17 34094 1 . OUR 18 18 34094 1 . OUH 19 19 34094 1 . OUK 20 20 34094 1 . OUI 21 21 34094 1 . OUH 22 22 34094 1 . ARG 23 23 34094 1 . LYS 24 24 34094 1 . ASP 25 25 34094 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 34094 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _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 'ZINC ION' BMRB 34094 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 34094 2 ZN 'Three letter code' 34094 2 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 1 ZN $chem_comp_ZN 34094 2 stop_ save_ save_entity_HOH _Entity.Sf_category entity _Entity.Sf_framecode entity_HOH _Entity.Entry_ID 34094 _Entity.ID 3 _Entity.BMRB_code HOH _Entity.Name entity_HOH _Entity.Type water _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 HOH _Entity.Nonpolymer_comp_label $chem_comp_HOH _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 18.015 _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 WATER BMRB 34094 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID WATER BMRB 34094 3 HOH 'Three letter code' 34094 3 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 1 HOH $chem_comp_HOH 34094 3 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 34094 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34094 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 34094 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34094 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 34094 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _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 Zn _Chem_comp.Formula_weight 65.409 _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 . _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/Zn/q+2 InChI InChI 1.03 34094 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 34094 ZN [Zn++] SMILES CACTVS 3.341 34094 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 34094 ZN [Zn+2] SMILES ACDLabs 10.04 34094 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 34094 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34094 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 34094 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34094 ZN 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 ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 34094 ZN stop_ save_ save_chem_comp_HOH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HOH _Chem_comp.Entry_ID 34094 _Chem_comp.ID HOH _Chem_comp.Provenance PDB _Chem_comp.Name WATER _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HOH _Chem_comp.PDB_code HOH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MTO _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HOH _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/H2O/h1H2 _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 'H2 O' _Chem_comp.Formula_weight 18.015 _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 1NHE _Chem_comp.Processing_site RCSB _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_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/H2O/h1H2 InChI InChI 1.03 34094 HOH O SMILES ACDLabs 10.04 34094 HOH O SMILES CACTVS 3.341 34094 HOH O SMILES 'OpenEye OEToolkits' 1.5.0 34094 HOH O SMILES_CANONICAL CACTVS 3.341 34094 HOH O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34094 HOH XLYOFNOQVPJJNP-UHFFFAOYSA-N InChIKey InChI 1.03 34094 HOH 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 oxidane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34094 HOH water 'SYSTEMATIC NAME' ACDLabs 10.04 34094 HOH 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 O O O O . O . . N 0 . . . 1 no no . . . . -23.107 . 18.401 . -21.626 . -0.064 0.000 0.000 1 . 34094 HOH H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -22.157 . 18.401 . -21.626 . 0.512 0.000 -0.776 2 . 34094 HOH H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -23.424 . 18.401 . -20.730 . 0.512 0.000 0.776 3 . 34094 HOH 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 O H1 no N 1 . 34094 HOH 2 . SING O H2 no N 2 . 34094 HOH stop_ save_ save_chem_comp_OUD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_OUD _Chem_comp.Entry_ID 34094 _Chem_comp.ID OUD _Chem_comp.Provenance PDB _Chem_comp.Name '(3~{S})-3-azanyl-4-(carboxyamino)butanoic acid' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code OUD _Chem_comp.PDB_code OUD _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2017-02-11 _Chem_comp.Modified_date 2017-02-11 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code OUD _Chem_comp.Number_atoms_all 21 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H10N2O4/c6-3(1-4(8)9)2-7-5(10)11/h3,7H,1-2,6H2,(H,8,9)(H,10,11)/t3-/m0/s1 _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 H10 N2 O4' _Chem_comp.Formula_weight 162.144 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 5N14 _Chem_comp.Processing_site EBI _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_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(C(CNC(=O)O)N)C(=O)O SMILES 'OpenEye OEToolkits' 2.0.6 34094 OUD C([C@@H](CNC(=O)O)N)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 34094 OUD InChI=1S/C5H10N2O4/c6-3(1-4(8)9)2-7-5(10)11/h3,7H,1-2,6H2,(H,8,9)(H,10,11)/t3-/m0/s1 InChI InChI 1.03 34094 OUD KNPMIAWBJUCARG-VKHMYHEASA-N InChIKey InChI 1.03 34094 OUD N[C@H](CNC(O)=O)CC(O)=O SMILES_CANONICAL CACTVS 3.385 34094 OUD N[CH](CNC(O)=O)CC(O)=O SMILES CACTVS 3.385 34094 OUD 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 '(3~{S})-3-azanyl-4-(carboxyamino)butanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 34094 OUD 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 N1 . N . . N 0 . . . 1 no no . . . . -0.851 . -5.674 . -9.725 . 0.634 1.247 0.823 1 . 34094 OUD CA CA CA C1 . C . . S 0 . . . 1 no no . . . . 0.587 . -5.699 . -10.046 . 0.594 0.143 -0.145 2 . 34094 OUD C C C C2 . C . . N 0 . . . 1 no no . . . . 1.015 . -2.605 . -10.211 . -3.116 -0.100 -0.072 3 . 34094 OUD O O O O1 . O . . N 0 . . . 1 no no . . . . 2.227 . -2.592 . -10.030 . -3.341 -1.277 0.123 4 . 34094 OUD CB CB CB C3 . C . . N 0 . . . 1 no no . . . . 1.086 . -7.151 . -10.230 . 1.753 -0.818 0.130 5 . 34094 OUD CG CG CG C4 . C . . N 0 . . . 1 no no . . . . 2.584 . -7.211 . -10.458 . 3.060 -0.113 -0.123 6 . 34094 OUD OD1 OD1 OD1 O2 . O . . N 0 . . . 1 no no . . . . 3.318 . -7.336 . -9.495 . 4.220 -0.766 0.055 7 . 34094 OUD OD2 OD2 OD2 O3 . O . . N 0 . . . 1 no no . . . . 2.981 . -7.104 . -11.598 . 3.066 1.039 -0.485 8 . 34094 OUD CM CM CM C5 . C . . N 0 . . . 1 no no . . . . 0.881 . -4.848 . -11.308 . -0.733 -0.606 -0.010 9 . 34094 OUD N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 0.451 . -3.448 . -11.185 . -1.844 0.338 -0.155 10 . 34094 OUD H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -1.021 . -6.227 . -8.910 . -0.082 1.930 0.623 11 . 34094 OUD H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . -1.138 . -4.731 . -9.554 . 0.551 0.903 1.768 12 . 34094 OUD HA HA HA H4 . H . . N 0 . . . 1 no no . . . . 1.143 . -5.257 . -9.206 . 0.685 0.542 -1.156 13 . 34094 OUD HB3 HB3 HB3 H6 . H . . N 0 . . . 1 no no . . . . 0.576 . -7.595 . -11.098 . 1.712 -1.148 1.168 14 . 34094 OUD HB2 HB2 HB2 H7 . H . . N 0 . . . 1 no no . . . . 0.841 . -7.728 . -9.326 . 1.672 -1.682 -0.530 15 . 34094 OUD H4 H4 H4 H8 . H . . N 0 . . . 1 no no . . . . 4.223 . -7.335 . -9.784 . 5.033 -0.273 -0.119 16 . 34094 OUD HM3 HM3 HM3 H9 . H . . N 0 . . . 1 no no . . . . 0.356 . -5.300 . -12.162 . -0.800 -1.368 -0.786 17 . 34094 OUD HM2 HM2 HM2 H10 . H . . N 0 . . . 1 no no . . . . 1.965 . -4.864 . -11.494 . -0.785 -1.080 0.970 18 . 34094 OUD HN2 HN2 HN2 H11 . H . . N 0 . . . 1 no no . . . . -0.251 . -3.091 . -11.801 . -1.664 1.278 -0.312 19 . 34094 OUD O1 O1 O1 O4 . O . . N 0 . . . 1 no yes . . . . 0.233 . -1.488 . -9.876 . -4.136 0.768 -0.206 20 . 34094 OUD H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 0.790 . -0.806 . -9.521 . -5.031 0.407 -0.138 21 . 34094 OUD 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 OD2 CG no N 1 . 34094 OUD 2 . SING CM N2 no N 2 . 34094 OUD 3 . SING CM CA no N 3 . 34094 OUD 4 . SING N2 C no N 4 . 34094 OUD 5 . SING CG CB no N 5 . 34094 OUD 6 . SING CG OD1 no N 6 . 34094 OUD 7 . SING CB CA no N 7 . 34094 OUD 8 . DOUB C O no N 8 . 34094 OUD 9 . SING CA N no N 9 . 34094 OUD 10 . SING N H1 no N 10 . 34094 OUD 11 . SING N H2 no N 11 . 34094 OUD 12 . SING CA HA no N 12 . 34094 OUD 13 . SING CB HB3 no N 13 . 34094 OUD 14 . SING CB HB2 no N 14 . 34094 OUD 15 . SING OD1 H4 no N 15 . 34094 OUD 16 . SING CM HM3 no N 16 . 34094 OUD 17 . SING CM HM2 no N 17 . 34094 OUD 18 . SING N2 HN2 no N 18 . 34094 OUD 19 . SING C O1 no N 19 . 34094 OUD 20 . SING O1 H3 no N 20 . 34094 OUD stop_ save_ save_chem_comp_OUE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_OUE _Chem_comp.Entry_ID 34094 _Chem_comp.ID OUE _Chem_comp.Provenance PDB _Chem_comp.Name '(4~{S})-4-azanyl-5-(carboxyamino)pentanoic acid' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code OUE _Chem_comp.PDB_code OUE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2017-02-11 _Chem_comp.Modified_date 2017-02-11 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code OUE _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 12 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H12N2O4/c7-4(1-2-5(9)10)3-8-6(11)12/h4,8H,1-3,7H2,(H,9,10)(H,11,12)/t4-/m0/s1 _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 'C6 H12 N2 O4' _Chem_comp.Formula_weight 176.170 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 5N14 _Chem_comp.Processing_site EBI _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_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(CNC(=O)O)N SMILES 'OpenEye OEToolkits' 2.0.6 34094 OUE C(CC(=O)O)[C@@H](CNC(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 34094 OUE InChI=1S/C6H12N2O4/c7-4(1-2-5(9)10)3-8-6(11)12/h4,8H,1-3,7H2,(H,9,10)(H,11,12)/t4-/m0/s1 InChI InChI 1.03 34094 OUE N[C@@H](CCC(O)=O)CNC(O)=O SMILES_CANONICAL CACTVS 3.385 34094 OUE N[CH](CCC(O)=O)CNC(O)=O SMILES CACTVS 3.385 34094 OUE OFEONCRDIBQIKF-BYPYZUCNSA-N InChIKey InChI 1.03 34094 OUE 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 '(4~{S})-4-azanyl-5-(carboxyamino)pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 34094 OUE 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 N1 . N . . N 0 . . . 1 no no . . . . 0.230 . -1.490 . -9.878 . 0.093 1.609 -0.711 1 . 34094 OUE CA CA CA C1 . C . . S 0 . . . 1 no no . . . . 0.702 . -0.412 . -9.000 . 0.017 0.495 0.244 2 . 34094 OUE C C C C2 . C . . N 0 . . . 1 no no . . . . -0.487 . -1.547 . -5.942 . 3.661 -0.222 0.057 3 . 34094 OUE O O O O1 . O . . N 0 . . . 1 no no . . . . 0.543 . -1.049 . -5.516 . 3.727 -1.416 -0.158 4 . 34094 OUE CB CB CB C3 . C . . N 0 . . . 1 no no . . . . 1.137 . 0.768 . -9.901 . -1.263 -0.305 -0.007 5 . 34094 OUE CG CG CG C4 . C . . N 0 . . . 1 no no . . . . 1.713 . 1.990 . -9.157 . -2.480 0.571 0.297 6 . 34094 OUE CD CD CD C5 . C . . N 0 . . . 1 no no . . . . 2.031 . 3.076 . -10.161 . -3.740 -0.217 0.050 7 . 34094 OUE OE1 OE1 OE1 O2 . O . . N 0 . . . 1 no no . . . . 3.180 . 3.195 . -10.530 . -4.939 0.353 0.252 8 . 34094 OUE OE2 OE2 OE2 O3 . O . . N 0 . . . 1 no no . . . . 1.094 . 3.674 . -10.639 . -3.672 -1.362 -0.330 9 . 34094 OUE CM CM CM C6 . C . . N 0 . . . 1 no no . . . . -0.396 . -0.035 . -7.977 . 1.232 -0.417 0.061 10 . 34094 OUE N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . -0.908 . -1.208 . -7.241 . 2.459 0.374 0.183 11 . 34094 OUE H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . -0.059 . -2.270 . -9.323 . 0.104 1.271 -1.661 12 . 34094 OUE H H H H2 . H . . N 0 . . . 1 no no . . . . -0.543 . -1.163 . -10.421 . -0.664 2.260 -0.567 13 . 34094 OUE HA HA HA H4 . H . . N 0 . . . 1 no no . . . . 1.584 . -0.761 . -8.443 . 0.007 0.887 1.261 14 . 34094 OUE HB3 HB3 HB3 H6 . H . . N 0 . . . 1 no no . . . . 0.258 . 1.101 . -10.472 . -1.295 -0.623 -1.049 15 . 34094 OUE HB2 HB2 HB2 H7 . H . . N 0 . . . 1 no no . . . . 1.907 . 0.399 . -10.595 . -1.276 -1.182 0.641 16 . 34094 OUE HG3 HG3 HG3 H8 . H . . N 0 . . . 1 no no . . . . 2.631 . 1.699 . -8.626 . -2.448 0.889 1.339 17 . 34094 OUE HG2 HG2 HG2 H9 . H . . N 0 . . . 1 no no . . . . 0.973 . 2.363 . -8.433 . -2.467 1.448 -0.351 18 . 34094 OUE H4 H4 H4 H10 . H . . N 0 . . . 1 no no . . . . 3.221 . 3.823 . -11.242 . -5.719 -0.192 0.080 19 . 34094 OUE HM2 HM2 HM2 H11 . H . . N 0 . . . 1 no no . . . . 0.025 . 0.679 . -7.254 . 1.223 -1.193 0.826 20 . 34094 OUE HM3 HM3 HM3 H12 . H . . N 0 . . . 1 no no . . . . -1.232 . 0.437 . -8.514 . 1.195 -0.879 -0.925 21 . 34094 OUE HN2 HN2 HN2 H13 . H . . N 0 . . . 1 no no . . . . -1.587 . -1.790 . -7.688 . 2.406 1.328 0.355 22 . 34094 OUE O1 O1 O1 O4 . O . . N 0 . . . 1 no yes . . . . -0.833 . -2.857 . -5.538 . 4.789 0.505 0.169 23 . 34094 OUE H2 H2 H2 H14 . H . . N 0 . . . 1 no no . . . . -0.168 . -3.193 . -4.948 . 5.627 0.033 0.072 24 . 34094 OUE 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 OE2 CD no N 1 . 34094 OUE 2 . SING OE1 CD no N 2 . 34094 OUE 3 . SING CD CG no N 3 . 34094 OUE 4 . SING CB CG no N 4 . 34094 OUE 5 . SING CB CA no N 5 . 34094 OUE 6 . SING N CA no N 6 . 34094 OUE 7 . SING CA CM no N 7 . 34094 OUE 8 . SING CM N2 no N 8 . 34094 OUE 9 . SING N2 C no N 9 . 34094 OUE 10 . DOUB C O no N 10 . 34094 OUE 11 . SING N H1 no N 11 . 34094 OUE 12 . SING N H no N 12 . 34094 OUE 13 . SING CA HA no N 13 . 34094 OUE 14 . SING CB HB3 no N 14 . 34094 OUE 15 . SING CB HB2 no N 15 . 34094 OUE 16 . SING CG HG3 no N 16 . 34094 OUE 17 . SING CG HG2 no N 17 . 34094 OUE 18 . SING OE1 H4 no N 18 . 34094 OUE 19 . SING CM HM2 no N 19 . 34094 OUE 20 . SING CM HM3 no N 20 . 34094 OUE 21 . SING N2 HN2 no N 21 . 34094 OUE 22 . SING C O1 no N 22 . 34094 OUE 23 . SING O1 H2 no N 23 . 34094 OUE stop_ save_ save_chem_comp_OUH _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_OUH _Chem_comp.Entry_ID 34094 _Chem_comp.ID OUH _Chem_comp.Provenance PDB _Chem_comp.Name '[(2~{S})-2-azanyl-3-(1~{H}-imidazol-5-yl)propyl]carbamic acid' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code OUH _Chem_comp.PDB_code OUH _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2017-02-11 _Chem_comp.Modified_date 2017-02-11 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code OUH _Chem_comp.Number_atoms_all 25 _Chem_comp.Number_atoms_nh 13 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H12N4O2/c8-5(2-10-7(12)13)1-6-3-9-4-11-6/h3-5,10H,1-2,8H2,(H,9,11)(H,12,13)/t5-/m0/s1 _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 yes _Chem_comp.Formula 'C7 H12 N4 O2' _Chem_comp.Formula_weight 184.196 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 5N14 _Chem_comp.Processing_site EBI _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_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 ARHIBHLYEPIGGS-YFKPBYRVSA-N InChIKey InChI 1.03 34094 OUH InChI=1S/C7H12N4O2/c8-5(2-10-7(12)13)1-6-3-9-4-11-6/h3-5,10H,1-2,8H2,(H,9,11)(H,12,13)/t5-/m0/s1 InChI InChI 1.03 34094 OUH N[C@H](CNC(O)=O)Cc1[nH]cnc1 SMILES_CANONICAL CACTVS 3.385 34094 OUH N[CH](CNC(O)=O)Cc1[nH]cnc1 SMILES CACTVS 3.385 34094 OUH c1c([nH]cn1)CC(CNC(=O)O)N SMILES 'OpenEye OEToolkits' 2.0.6 34094 OUH c1c([nH]cn1)C[C@@H](CNC(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 34094 OUH 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~{S})-2-azanyl-3-(1~{H}-imidazol-5-yl)propyl]carbamic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 34094 OUH 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 N1 . N . . N 0 . . . 1 no no . . . . 1.963 . 1.393 . -4.788 . -0.044 1.393 -0.323 1 . 34094 OUH CA CA CA C1 . C . . S 0 . . . 1 no no . . . . 1.508 . 1.514 . -3.394 . 0.040 -0.023 0.062 2 . 34094 OUH C C C C2 . C . . N 0 . . . 1 no no . . . . 3.329 . -1.003 . -1.789 . 3.758 -0.023 0.142 3 . 34094 OUH O O O O1 . O . . N 0 . . . 1 no no . . . . 2.958 . -0.923 . -0.622 . 4.078 -0.980 -0.535 4 . 34094 OUH CB CB CB C3 . C . . N 0 . . . 1 no no . . . . 0.225 . 2.400 . -3.350 . -1.032 -0.819 -0.685 5 . 34094 OUH CG CG CG C4 . C . . N 0 . . . 1 yes no . . . . -0.928 . 1.832 . -2.554 . -2.398 -0.365 -0.238 6 . 34094 OUH CD2 CD2 CD2 C5 . C . . N 0 . . . 1 yes no . . . . -1.057 . 1.885 . -1.192 . -3.094 0.682 -0.722 7 . 34094 OUH ND1 ND1 ND1 N2 . N . . N 0 . . . 1 yes no . . . . -2.003 . 1.105 . -3.016 . -3.172 -0.940 0.733 8 . 34094 OUH CE1 CE1 CE1 C6 . C . . N 0 . . . 1 yes no . . . . -2.686 . 0.802 . -1.872 . -4.312 -0.222 0.813 9 . 34094 OUH NE2 NE2 NE2 N3 . N . . N 0 . . . 1 yes no . . . . -2.109 . 1.234 . -0.801 . -4.259 0.747 -0.061 10 . 34094 OUH CM CM CM C7 . C . . N 0 . . . 1 no no . . . . 1.283 . 0.131 . -2.718 . 1.424 -0.567 -0.298 11 . 34094 OUH N2 N2 N2 N4 . N . . N 0 . . . 1 no no . . . . 2.409 . -0.796 . -2.832 . 2.454 0.269 0.322 12 . 34094 OUH H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 2.786 . 0.826 . -4.823 . 0.101 1.507 -1.315 13 . 34094 OUH H H H H2 . H . . N 0 . . . 1 no no . . . . 1.243 . 0.970 . -5.338 . -0.925 1.793 -0.038 14 . 34094 OUH HA HA HA H4 . H . . N 0 . . . 1 no no . . . . 2.287 . 2.037 . -2.819 . -0.120 -0.117 1.136 15 . 34094 OUH HB2 HB2 HB2 H6 . H . . N 0 . . . 1 no no . . . . 0.497 . 3.370 . -2.908 . -0.927 -0.653 -1.757 16 . 34094 OUH HB3 HB3 HB3 H7 . H . . N 0 . . . 1 no no . . . . -0.118 . 2.552 . -4.384 . -0.913 -1.880 -0.468 17 . 34094 OUH HD2 HD2 HD2 H8 . H . . N 0 . . . 1 no no . . . . -0.375 . 2.400 . -0.532 . -2.770 1.352 -1.505 18 . 34094 OUH HD1 HD1 HD1 H9 . H . . N 0 . . . 1 no no . . . . -2.229 . 0.859 . -3.959 . -2.943 -1.719 1.265 19 . 34094 OUH HE1 HE1 HE1 H10 . H . . N 0 . . . 1 no no . . . . -3.617 . 0.255 . -1.864 . -5.134 -0.418 1.485 20 . 34094 OUH HM2 HM2 HM2 H12 . H . . N 0 . . . 1 no no . . . . 1.085 . 0.300 . -1.649 . 1.518 -1.590 0.067 21 . 34094 OUH HM3 HM3 HM3 H13 . H . . N 0 . . . 1 no no . . . . 0.404 . -0.339 . -3.183 . 1.549 -0.555 -1.380 22 . 34094 OUH HN2 HN2 HN2 H14 . H . . N 0 . . . 1 no no . . . . 2.529 . -1.303 . -3.686 . 2.199 1.033 0.863 23 . 34094 OUH O1 O1 O1 O2 . O . . N 0 . . . 1 no yes . . . . 4.324 . -1.923 . -2.126 . 4.705 0.746 0.712 24 . 34094 OUH H2 H2 H2 H15 . H . . N 0 . . . 1 no no . . . . 4.596 . -2.395 . -1.348 . 5.626 0.497 0.554 25 . 34094 OUH 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 . 34094 OUH 2 . SING CA CB no N 2 . 34094 OUH 3 . SING CA CM no N 3 . 34094 OUH 4 . SING CB CG no N 4 . 34094 OUH 5 . SING ND1 CG yes N 5 . 34094 OUH 6 . SING ND1 CE1 yes N 6 . 34094 OUH 7 . SING N2 CM no N 7 . 34094 OUH 8 . SING N2 C no N 8 . 34094 OUH 9 . DOUB CG CD2 yes N 9 . 34094 OUH 10 . DOUB CE1 NE2 yes N 10 . 34094 OUH 11 . DOUB C O no N 11 . 34094 OUH 12 . SING CD2 NE2 yes N 12 . 34094 OUH 13 . SING N H1 no N 13 . 34094 OUH 14 . SING N H no N 14 . 34094 OUH 15 . SING CA HA no N 15 . 34094 OUH 16 . SING CB HB2 no N 16 . 34094 OUH 17 . SING CB HB3 no N 17 . 34094 OUH 18 . SING CD2 HD2 no N 18 . 34094 OUH 19 . SING ND1 HD1 no N 19 . 34094 OUH 20 . SING CE1 HE1 no N 20 . 34094 OUH 21 . SING CM HM2 no N 21 . 34094 OUH 22 . SING CM HM3 no N 22 . 34094 OUH 23 . SING N2 HN2 no N 23 . 34094 OUH 24 . SING C O1 no N 24 . 34094 OUH 25 . SING O1 H2 no N 25 . 34094 OUH stop_ save_ save_chem_comp_OUI _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_OUI _Chem_comp.Entry_ID 34094 _Chem_comp.ID OUI _Chem_comp.Provenance PDB _Chem_comp.Name '[(2~{S},3~{S})-2-azanyl-3-methyl-pentyl]carbamic acid' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code OUI _Chem_comp.PDB_code OUI _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2017-02-11 _Chem_comp.Modified_date 2017-02-11 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code OUI _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 11 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H16N2O2/c1-3-5(2)6(8)4-9-7(10)11/h5-6,9H,3-4,8H2,1-2H3,(H,10,11)/t5-,6+/m0/s1 _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 'C7 H16 N2 O2' _Chem_comp.Formula_weight 160.214 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 5N14 _Chem_comp.Processing_site EBI _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_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 CCC(C)C(CNC(=O)O)N SMILES 'OpenEye OEToolkits' 2.0.6 34094 OUI CC[C@H](C)[C@@H](CNC(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 34094 OUI CC[C@H](C)[C@H](N)CNC(O)=O SMILES_CANONICAL CACTVS 3.385 34094 OUI CC[CH](C)[CH](N)CNC(O)=O SMILES CACTVS 3.385 34094 OUI InChI=1S/C7H16N2O2/c1-3-5(2)6(8)4-9-7(10)11/h5-6,9H,3-4,8H2,1-2H3,(H,10,11)/t5-,6+/m0/s1 InChI InChI 1.03 34094 OUI XHOVPUFCTDLSHX-NTSWFWBYSA-N InChIKey InChI 1.03 34094 OUI 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~{S},3~{S})-2-azanyl-3-methyl-pentyl]carbamic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 34094 OUI 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 N1 . N . . N 0 . . . 1 no no . . . . 5.942 . 2.263 . -2.191 . -0.638 1.783 -0.307 1 . 34094 OUI CA CA CA C1 . C . . S 0 . . . 1 no no . . . . 5.721 . 3.523 . -1.461 . -0.703 0.450 0.306 2 . 34094 OUI C C C C2 . C . . N 0 . . . 1 no no . . . . 3.752 . 2.600 . 1.006 . 2.953 -0.140 -0.025 3 . 34094 OUI O O O O1 . O . . N 0 . . . 1 no no . . . . 3.285 . 3.536 . 1.648 . 3.040 -1.229 -0.557 4 . 34094 OUI CB CB CB C3 . C . . S 0 . . . 1 no no . . . . 6.337 . 4.746 . -2.206 . -1.968 -0.268 -0.168 5 . 34094 OUI CG1 CG1 CG1 C4 . C . . N 0 . . . 1 no no . . . . 5.594 . 5.087 . -3.535 . -3.199 0.543 0.242 6 . 34094 OUI CG2 CG2 CG2 C5 . C . . N 0 . . . 1 no no . . . . 7.852 . 4.514 . -2.450 . -2.036 -1.657 0.470 7 . 34094 OUI CD1 CD1 CD1 C6 . C . . N 0 . . . 1 no no . . . . 6.173 . 6.316 . -4.265 . -4.456 -0.109 -0.339 8 . 34094 OUI CM CM CM C7 . C . . N 0 . . . 1 no no . . . . 4.216 . 3.733 . -1.154 . 0.528 -0.361 -0.104 9 . 34094 OUI N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 3.646 . 2.618 . -0.392 . 1.741 0.384 0.244 10 . 34094 OUI H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 5.533 . 1.506 . -1.682 . 0.154 2.303 0.041 11 . 34094 OUI H H H H2 . H . . N 0 . . . 1 no no . . . . 5.519 . 2.323 . -3.095 . -0.614 1.718 -1.313 12 . 34094 OUI HA HA HA H4 . H . . N 0 . . . 1 no no . . . . 6.238 . 3.447 . -0.493 . -0.728 0.550 1.392 13 . 34094 OUI HB HB HB H6 . H . . N 0 . . . 1 no no . . . . 6.239 . 5.618 . -1.543 . -1.944 -0.368 -1.253 14 . 34094 OUI 3HG1 3HG1 3HG1 H7 . H . . N 0 . . . 0 no no . . . . 4.537 . 5.286 . -3.302 . -3.273 0.567 1.329 15 . 34094 OUI 2HG1 2HG1 2HG1 H8 . H . . N 0 . . . 0 no no . . . . 5.664 . 4.218 . -4.206 . -3.108 1.560 -0.139 16 . 34094 OUI 1HG2 1HG2 1HG2 H9 . H . . N 0 . . . 0 no no . . . . 8.345 . 4.276 . -1.496 . -2.061 -1.557 1.555 17 . 34094 OUI 2HG2 2HG2 2HG2 H10 . H . . N 0 . . . 0 no no . . . . 7.986 . 3.677 . -3.151 . -2.937 -2.168 0.132 18 . 34094 OUI 3HG2 3HG2 3HG2 H11 . H . . N 0 . . . 0 no no . . . . 8.298 . 5.424 . -2.877 . -1.159 -2.234 0.178 19 . 34094 OUI 2HD1 2HD1 2HD1 H12 . H . . N 0 . . . 0 no no . . . . 5.603 . 6.497 . -5.188 . -4.383 -0.133 -1.427 20 . 34094 OUI 3HD1 3HD1 3HD1 H13 . H . . N 0 . . . 0 no no . . . . 6.101 . 7.198 . -3.612 . -4.547 -1.126 0.042 21 . 34094 OUI 1HD1 1HD1 1HD1 H14 . H . . N 0 . . . 0 no no . . . . 7.228 . 6.130 . -4.515 . -5.333 0.469 -0.047 22 . 34094 OUI HM2 HM2 HM2 H15 . H . . N 0 . . . 1 no no . . . . 4.099 . 4.658 . -0.570 . 0.525 -1.316 0.421 23 . 34094 OUI HM3 HM3 HM3 H26 . H . . N 0 . . . 1 no no . . . . 3.670 . 3.828 . -2.104 . 0.505 -0.536 -1.179 24 . 34094 OUI HN2 HN2 HN2 H17 . H . . N 0 . . . 1 no no . . . . 3.182 . 1.871 . -0.869 . 1.671 1.253 0.669 25 . 34094 OUI O1 O1 O1 O2 . O . . N 0 . . . 1 no yes . . . . 3.646 . 1.312 . 1.529 . 4.068 0.544 0.295 26 . 34094 OUI H2 H2 H2 H16 . H . . N 0 . . . 1 no no . . . . 3.196 . 1.345 . 2.365 . 4.914 0.128 0.082 27 . 34094 OUI 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 CD1 CG1 no N 1 . 34094 OUI 2 . SING CG1 CB no N 2 . 34094 OUI 3 . SING CG2 CB no N 3 . 34094 OUI 4 . SING CB CA no N 4 . 34094 OUI 5 . SING N CA no N 5 . 34094 OUI 6 . SING CA CM no N 6 . 34094 OUI 7 . SING CM N2 no N 7 . 34094 OUI 8 . SING N2 C no N 8 . 34094 OUI 9 . DOUB C O no N 9 . 34094 OUI 10 . SING N H1 no N 10 . 34094 OUI 11 . SING N H no N 11 . 34094 OUI 12 . SING CA HA no N 12 . 34094 OUI 13 . SING CB HB no N 13 . 34094 OUI 14 . SING CG1 3HG1 no N 14 . 34094 OUI 15 . SING CG1 2HG1 no N 15 . 34094 OUI 16 . SING CG2 1HG2 no N 16 . 34094 OUI 17 . SING CG2 2HG2 no N 17 . 34094 OUI 18 . SING CG2 3HG2 no N 18 . 34094 OUI 19 . SING CD1 2HD1 no N 19 . 34094 OUI 20 . SING CD1 3HD1 no N 20 . 34094 OUI 21 . SING CD1 1HD1 no N 21 . 34094 OUI 22 . SING CM HM2 no N 22 . 34094 OUI 23 . SING CM HM3 no N 23 . 34094 OUI 24 . SING N2 HN2 no N 24 . 34094 OUI 25 . SING C O1 no N 25 . 34094 OUI 26 . SING O1 H2 no N 26 . 34094 OUI stop_ save_ save_chem_comp_OUK _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_OUK _Chem_comp.Entry_ID 34094 _Chem_comp.ID OUK _Chem_comp.Provenance PDB _Chem_comp.Name [(5~{S})-5-azanyl-6-(carboxyamino)hexyl]azanium _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code OUK _Chem_comp.PDB_code OUK _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2017-03-27 _Chem_comp.Modified_date 2017-03-27 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code OUK _Chem_comp.Number_atoms_all 30 _Chem_comp.Number_atoms_nh 12 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H17N3O2/c8-4-2-1-3-6(9)5-10-7(11)12/h6,10H,1-5,8-9H2,(H,11,12)/p+1/t6-/m0/s1 _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H18 N3 O2' _Chem_comp.Formula_weight 176.237 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 5N14 _Chem_comp.Processing_site EBI _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_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[NH3+])CC(CNC(=O)O)N SMILES 'OpenEye OEToolkits' 2.0.6 34094 OUK C(CC[NH3+])C[C@@H](CNC(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 34094 OUK InChI=1S/C7H17N3O2/c8-4-2-1-3-6(9)5-10-7(11)12/h6,10H,1-5,8-9H2,(H,11,12)/p+1/t6-/m0/s1 InChI InChI 1.03 34094 OUK N[C@@H](CCCC[NH3+])CNC(O)=O SMILES_CANONICAL CACTVS 3.385 34094 OUK N[CH](CCCC[NH3+])CNC(O)=O SMILES CACTVS 3.385 34094 OUK PKUJRMQNFKAGAN-LURJTMIESA-O InChIKey InChI 1.03 34094 OUK 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 [(5~{S})-5-azanyl-6-(carboxyamino)hexyl]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 34094 OUK 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 N1 . N . . N 0 . . . 1 no no . . . . -0.835 . -2.858 . -5.543 . 0.280 1.557 -0.608 1 . 34094 OUK CA CA CA C1 . C . . S 0 . . . 1 no no . . . . 0.001 . -3.663 . -4.629 . 0.231 0.357 0.237 2 . 34094 OUK C C C C2 . C . . N 0 . . . 1 no no . . . . 2.993 . -3.166 . -6.108 . 3.901 -0.212 0.052 3 . 34094 OUK O O O O1 . O . . N 0 . . . 1 no no . . . . 3.742 . -3.652 . -5.265 . 4.014 -1.378 -0.272 4 . 34094 OUK CB CB CB C3 . C . . N 0 . . . 1 no no . . . . -0.842 . -4.596 . -3.718 . -1.015 -0.461 -0.110 5 . 34094 OUK CG CG CG C4 . C . . N 0 . . . 1 no no . . . . -1.937 . -3.895 . -2.874 . -2.267 0.341 0.251 6 . 34094 OUK CD CD CD C5 . C . . N 0 . . . 1 no no . . . . -2.874 . -4.951 . -2.233 . -3.513 -0.477 -0.096 7 . 34094 OUK CE CE CE C6 . C . . N 0 . . . 1 no no . . . . -4.015 . -4.332 . -1.395 . -4.766 0.325 0.265 8 . 34094 OUK NZ NZ NZ N2 . N . . N 1 . . . 1 no no . . . . -3.655 . -3.980 . 0.027 . -5.962 -0.460 -0.068 9 . 34094 OUK CM CM CM C7 . C . . N 0 . . . 1 no no . . . . 0.992 . -4.548 . -5.427 . 1.481 -0.491 -0.007 10 . 34094 OUK N2 N2 N2 N3 . N . . N 0 . . . 1 no no . . . . 1.785 . -3.814 . -6.421 . 2.676 0.328 0.211 11 . 34094 OUK O1 O1 O1 O2 . O . . N 0 . . . 1 no yes . . . . 3.543 . -2.495 . -7.222 . 4.999 0.540 0.252 12 . 34094 OUK H2 H2 H2 H1 . H . . N 0 . . . 1 no no . . . . -1.466 . -2.295 . -5.009 . 0.318 1.309 -1.586 13 . 34094 OUK H1 H1 H1 H3 . H . . N 0 . . . 1 no no . . . . -0.249 . -2.267 . -6.097 . -0.502 2.165 -0.419 14 . 34094 OUK HA HA HA H4 . H . . N 0 . . . 1 no no . . . . 0.584 . -2.989 . -3.985 . 0.191 0.652 1.286 15 . 34094 OUK HB2 HB2 HB2 H5 . H . . N 0 . . . 1 no no . . . . -1.334 . -5.341 . -4.360 . -1.020 -0.680 -1.177 16 . 34094 OUK HB3 HB3 HB3 H6 . H . . N 0 . . . 1 no no . . . . -0.155 . -5.105 . -3.026 . -1.006 -1.394 0.453 17 . 34094 OUK HG2 HG2 HG2 H7 . H . . N 0 . . . 1 no no . . . . -1.460 . -3.302 . -2.080 . -2.263 0.561 1.319 18 . 34094 OUK HG3 HG3 HG3 H8 . H . . N 0 . . . 1 no no . . . . -2.527 . -3.231 . -3.523 . -2.277 1.274 -0.312 19 . 34094 OUK HD2 HD2 HD2 H9 . H . . N 0 . . . 1 no no . . . . -3.320 . -5.555 . -3.037 . -3.518 -0.696 -1.163 20 . 34094 OUK HD3 HD3 HD3 H10 . H . . N 0 . . . 1 no no . . . . -2.273 . -5.599 . -1.578 . -3.504 -1.410 0.467 21 . 34094 OUK HE2 HE2 HE2 H11 . H . . N 0 . . . 1 no no . . . . -4.346 . -3.412 . -1.899 . -4.761 0.545 1.333 22 . 34094 OUK HE3 HE3 HE3 H12 . H . . N 0 . . . 1 no no . . . . -4.845 . -5.053 . -1.366 . -4.775 1.258 -0.298 23 . 34094 OUK HZ3 HZ3 HZ3 H13 . H . . N 0 . . . 1 no no . . . . -4.452 . -3.588 . 0.486 . -5.954 -1.324 0.454 24 . 34094 OUK HZ1 HZ1 HZ1 H14 . H . . N 0 . . . 1 no no . . . . -3.364 . -4.805 . 0.511 . -6.788 0.069 0.170 25 . 34094 OUK HZ2 HZ2 HZ2 H15 . H . . N 0 . . . 1 no no . . . . -2.910 . -3.313 . 0.027 . -5.966 -0.663 -1.056 26 . 34094 OUK HM3 HM3 HM3 H16 . H . . N 0 . . . 1 no no . . . . 0.416 . -5.326 . -5.950 . 1.488 -1.335 0.683 27 . 34094 OUK HM2 HM2 HM2 H17 . H . . N 0 . . . 1 no no . . . . 1.684 . -5.021 . -4.714 . 1.475 -0.860 -1.032 28 . 34094 OUK HN2 HN2 HN2 H18 . H . . N 0 . . . 1 no no . . . . 1.451 . -3.773 . -7.363 . 2.586 1.259 0.469 29 . 34094 OUK H4 H4 H4 H19 . H . . N 0 . . . 1 no no . . . . 4.491 . -2.511 . -7.165 . 5.856 0.109 0.126 30 . 34094 OUK 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 N2 C no N 1 . 34094 OUK 2 . SING N2 CM no N 2 . 34094 OUK 3 . DOUB C O no N 3 . 34094 OUK 4 . SING N CA no N 4 . 34094 OUK 5 . SING CM CA no N 5 . 34094 OUK 6 . SING CA CB no N 6 . 34094 OUK 7 . SING CB CG no N 7 . 34094 OUK 8 . SING CG CD no N 8 . 34094 OUK 9 . SING CD CE no N 9 . 34094 OUK 10 . SING CE NZ no N 10 . 34094 OUK 11 . SING C O1 no N 11 . 34094 OUK 12 . SING N H2 no N 12 . 34094 OUK 13 . SING N H1 no N 13 . 34094 OUK 14 . SING CA HA no N 14 . 34094 OUK 15 . SING CB HB2 no N 15 . 34094 OUK 16 . SING CB HB3 no N 16 . 34094 OUK 17 . SING CG HG2 no N 17 . 34094 OUK 18 . SING CG HG3 no N 18 . 34094 OUK 19 . SING CD HD2 no N 19 . 34094 OUK 20 . SING CD HD3 no N 20 . 34094 OUK 21 . SING CE HE2 no N 21 . 34094 OUK 22 . SING CE HE3 no N 22 . 34094 OUK 23 . SING NZ HZ3 no N 23 . 34094 OUK 24 . SING NZ HZ1 no N 24 . 34094 OUK 25 . SING NZ HZ2 no N 25 . 34094 OUK 26 . SING CM HM3 no N 26 . 34094 OUK 27 . SING CM HM2 no N 27 . 34094 OUK 28 . SING N2 HN2 no N 28 . 34094 OUK 29 . SING O1 H4 no N 29 . 34094 OUK stop_ save_ save_chem_comp_OUR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_OUR _Chem_comp.Entry_ID 34094 _Chem_comp.ID OUR _Chem_comp.Provenance PDB _Chem_comp.Name [azanyl-[[(4~{S})-4-azanyl-5-(carboxyamino)pentyl]amino]methylidene]azanium _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code OUR _Chem_comp.PDB_code OUR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2017-03-27 _Chem_comp.Modified_date 2017-03-27 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code OUR _Chem_comp.Number_atoms_all 32 _Chem_comp.Number_atoms_nh 14 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C7H17N5O2/c8-5(4-12-7(13)14)2-1-3-11-6(9)10/h5,12H,1-4,8H2,(H,13,14)(H4,9,10,11)/p+1/t5-/m0/s1 _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C7 H18 N5 O2' _Chem_comp.Formula_weight 204.250 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 5N14 _Chem_comp.Processing_site EBI _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_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 BPSMJLMFAYHPDH-YFKPBYRVSA-O InChIKey InChI 1.03 34094 OUR C(CC(CNC(=O)O)N)CNC(=[NH2+])N SMILES 'OpenEye OEToolkits' 2.0.6 34094 OUR C(C[C@@H](CNC(=O)O)N)CNC(=[NH2+])N SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 34094 OUR InChI=1S/C7H17N5O2/c8-5(4-12-7(13)14)2-1-3-11-6(9)10/h5,12H,1-4,8H2,(H,13,14)(H4,9,10,11)/p+1/t5-/m0/s1 InChI InChI 1.03 34094 OUR N[C@@H](CCCNC(N)=[NH2+])CNC(O)=O SMILES_CANONICAL CACTVS 3.385 34094 OUR N[CH](CCCNC(N)=[NH2+])CNC(O)=O SMILES CACTVS 3.385 34094 OUR 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 [azanyl-[[(4~{S})-4-azanyl-5-(carboxyamino)pentyl]amino]methylidene]azanium 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 2.0.6 34094 OUR 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 N1 . N . . N 0 . . . 1 no no . . . . 3.540 . -2.482 . -7.212 . 1.208 1.498 -0.811 1 . 34094 OUR CA CA CA C1 . C . . S 0 . . . 1 no no . . . . 4.776 . -1.688 . -7.120 . 1.138 0.423 0.187 2 . 34094 OUR C C C C2 . C . . N 0 . . . 1 no no . . . . 3.282 . 1.119 . -5.200 . 4.799 -0.226 0.087 3 . 34094 OUR O O O O1 . O . . N 0 . . . 1 no no . . . . 4.201 . 1.141 . -4.391 . 4.892 -1.427 -0.077 4 . 34094 OUR CB CB CB C3 . C . . N 0 . . . 1 no no . . . . 5.710 . -1.953 . -8.329 . -0.121 -0.413 -0.049 5 . 34094 OUR CG CG CG C4 . C . . N 0 . . . 1 no no . . . . 6.335 . -3.376 . -8.395 . -1.360 0.450 0.199 6 . 34094 OUR CD CD CD C5 . C . . N 0 . . . 1 no no . . . . 5.364 . -4.548 . -8.691 . -2.619 -0.386 -0.038 7 . 34094 OUR NE NE NE N2 . N . . N 0 . . . 1 no no . . . . 4.526 . -4.301 . -9.869 . -3.806 0.441 0.199 8 . 34094 OUR CZ CZ CZ C6 . C . . N 0 . . . 1 no no . . . . 4.916 . -4.249 . -11.150 . -5.055 -0.096 0.048 9 . 34094 OUR NH1 NH1 NH1 N3 . N . . N 0 . . . 1 no no . . . . 5.865 . -5.064 . -11.611 . -5.192 -1.370 -0.316 10 . 34094 OUR NH2 NH2 NH2 N4 . N . . N 1 . . . 1 no no . . . . 4.342 . -3.364 . -11.969 . -6.133 0.655 0.264 11 . 34094 OUR CM CM CM C7 . C . . N 0 . . . 1 no no . . . . 4.467 . -0.170 . -7.040 . 2.374 -0.470 0.062 12 . 34094 OUR N2 N2 N2 N5 . N . . N 0 . . . 1 no no . . . . 3.297 . 0.140 . -6.207 . 3.583 0.350 0.170 13 . 34094 OUR O1 O1 O1 O2 . O . . N 0 . . . 1 no yes . . . . 1.983 . 1.400 . -4.811 . 5.909 0.528 0.186 14 . 34094 OUR H H H H2 . H . . N 0 . . . 1 no no . . . . 2.960 . -2.290 . -6.420 . 1.241 1.121 -1.747 15 . 34094 OUR H2 H2 H2 H3 . H . . N 0 . . . 1 no no . . . . 3.051 . -2.241 . -8.050 . 0.435 2.139 -0.707 16 . 34094 OUR HA HA HA H4 . H . . N 0 . . . 1 no no . . . . 5.316 . -1.973 . -6.205 . 1.104 0.857 1.187 17 . 34094 OUR HB3 HB3 HB3 H5 . H . . N 0 . . . 1 no no . . . . 6.532 . -1.224 . -8.288 . -0.130 -0.774 -1.078 18 . 34094 OUR HB2 HB2 HB2 H6 . H . . N 0 . . . 1 no no . . . . 5.127 . -1.796 . -9.248 . -0.127 -1.262 0.634 19 . 34094 OUR HG3 HG3 HG3 H7 . H . . N 0 . . . 1 no no . . . . 6.813 . -3.576 . -7.425 . -1.351 0.811 1.227 20 . 34094 OUR HG2 HG2 HG2 H8 . H . . N 0 . . . 1 no no . . . . 7.100 . -3.368 . -9.186 . -1.354 1.299 -0.485 21 . 34094 OUR HD3 HD3 HD3 H9 . H . . N 0 . . . 1 no no . . . . 4.711 . -4.694 . -7.818 . -2.628 -0.747 -1.067 22 . 34094 OUR HD2 HD2 HD2 H10 . H . . N 0 . . . 1 no no . . . . 5.954 . -5.460 . -8.863 . -2.626 -1.235 0.645 23 . 34094 OUR HE HE HE H11 . H . . N 0 . . . 1 no no . . . . 3.552 . -4.155 . -9.697 . -3.705 1.368 0.464 24 . 34094 OUR HH12 HH12 HH12 H12 . H . . N 0 . . . 0 no no . . . . 6.296 . -5.726 . -10.998 . -4.407 -1.917 -0.473 25 . 34094 OUR HH11 HH11 HH11 H13 . H . . N 0 . . . 0 no no . . . . 6.145 . -5.013 . -12.570 . -6.078 -1.751 -0.423 26 . 34094 OUR HH22 HH22 HH22 H14 . H . . N 0 . . . 0 no no . . . . 3.631 . -2.751 . -11.624 . -6.033 1.583 0.528 27 . 34094 OUR HM2 HM2 HM2 H15 . H . . N 0 . . . 1 no no . . . . 5.343 . 0.343 . -6.617 . 2.368 -1.214 0.859 28 . 34094 OUR HM3 HM3 HM3 H16 . H . . N 0 . . . 1 no no . . . . 4.280 . 0.203 . -8.058 . 2.362 -0.974 -0.905 29 . 34094 OUR HN2 HN2 HN2 H17 . H . . N 0 . . . 1 no no . . . . 2.458 . -0.379 . -6.367 . 3.509 1.308 0.301 30 . 34094 OUR H3 H3 H3 H18 . H . . N 0 . . . 1 no no . . . . 1.965 . 1.592 . -3.881 . 6.758 0.070 0.121 31 . 34094 OUR HH21 HH21 HH21 H19 . H . . N 0 . . . 0 no no . . . . 4.623 . -3.314 . -12.927 . -7.019 0.275 0.156 32 . 34094 OUR 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 NH2 CZ no N 1 . 34094 OUR 2 . SING NH1 CZ no N 2 . 34094 OUR 3 . SING CZ NE no N 3 . 34094 OUR 4 . SING NE CD no N 4 . 34094 OUR 5 . SING CD CG no N 5 . 34094 OUR 6 . SING CG CB no N 6 . 34094 OUR 7 . SING CB CA no N 7 . 34094 OUR 8 . SING N CA no N 8 . 34094 OUR 9 . SING CA CM no N 9 . 34094 OUR 10 . SING CM N2 no N 10 . 34094 OUR 11 . SING N2 C no N 11 . 34094 OUR 12 . DOUB C O no N 12 . 34094 OUR 13 . SING C O1 no N 13 . 34094 OUR 14 . SING N H no N 14 . 34094 OUR 15 . SING N H2 no N 15 . 34094 OUR 16 . SING CA HA no N 16 . 34094 OUR 17 . SING CB HB3 no N 17 . 34094 OUR 18 . SING CB HB2 no N 18 . 34094 OUR 19 . SING CG HG3 no N 19 . 34094 OUR 20 . SING CG HG2 no N 20 . 34094 OUR 21 . SING CD HD3 no N 21 . 34094 OUR 22 . SING CD HD2 no N 22 . 34094 OUR 23 . SING NE HE no N 23 . 34094 OUR 24 . SING NH1 HH12 no N 24 . 34094 OUR 25 . SING NH1 HH11 no N 25 . 34094 OUR 26 . SING NH2 HH22 no N 26 . 34094 OUR 27 . SING CM HM2 no N 27 . 34094 OUR 28 . SING CM HM3 no N 28 . 34094 OUR 29 . SING N2 HN2 no N 29 . 34094 OUR 30 . SING O1 H3 no N 30 . 34094 OUR 31 . SING NH2 HH21 no N 31 . 34094 OUR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34094 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '3.2 mM CL112, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 CL112 'natural abundance' . . 1 $entity_1 . . 3.2 . . mM 0.2 . . . 34094 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 34094 _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 'ionic strength' 0.1 . M 34094 1 pH 6.5 . pH 34094 1 pressure 1 . atm 34094 1 temperature 298 . K 34094 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34094 _Software.ID 1 _Software.Name AMBER _Software.Version 12 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 34094 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34094 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34094 _Software.ID 2 _Software.Name SPARKY _Software.Version 12 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 34094 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34094 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34094 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34094 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 34094 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34094 _Software.ID 4 _Software.Name 'UCSF Chimera' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Pettersen EF, Goddard TD, Huang CC, Couch GS, Greenblatt DM, Meng EC, Ferrin' . . 34094 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34094 4 stop_ 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 34094 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Equipped with CryoProbe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34094 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Equipped with CryoProbe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34094 _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 1 NMR_spectrometer_1 Bruker AvanceIII . 950 . . . 34094 1 2 NMR_spectrometer_2 Bruker AvanceIII . 800 . . . 34094 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 34094 _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 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34094 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34094 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34094 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34094 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34094 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34094 1 7 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34094 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34094 1 9 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34094 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34094 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl carbons' . . . . Hz -343.89 na indirect 0.25 . . . . . 34094 1 H 1 DSS 'methyl protons' . . . . Hz -35.86 na indirect 1.00 . . . . . 34094 1 N 15 DSS nitrogen . . . . Hz -4.49 na indirect 0.1 . . . . . 34094 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34094 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _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 '2D 1H-15N HSQC' . . . 34094 1 2 '2D 1H-13C HSQC' . . . 34094 1 3 '2D 1H-1H TOCSY' . . . 34094 1 4 '2D 1H-1H NOESY' . . . 34094 1 5 '2D 1H-15N HSQC' . . . 34094 1 6 '2D 1H-1H TOCSY' . . . 34094 1 7 '2D 1H-1H COSY' . . . 34094 1 8 '2D 1H-13C HSQC' . . . 34094 1 9 '2D 1H-1H NOESY' . . . 34094 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 PRO HA H 1 4.180 0.04 . 1 . . . A 62 PRO HA . 34094 1 2 . 1 1 1 1 PRO HB2 H 1 1.800 0.04 . 2 . . . A 62 PRO HB2 . 34094 1 3 . 1 1 1 1 PRO HB3 H 1 1.530 0.04 . 2 . . . A 62 PRO HB3 . 34094 1 4 . 1 1 1 1 PRO HG2 H 1 0.860 0.04 . 2 . . . A 62 PRO HG2 . 34094 1 5 . 1 1 1 1 PRO HG3 H 1 1.010 0.04 . 2 . . . A 62 PRO HG3 . 34094 1 6 . 1 1 1 1 PRO HD2 H 1 2.480 0.04 . 2 . . . A 62 PRO HD2 . 34094 1 7 . 1 1 1 1 PRO HD3 H 1 2.380 0.04 . 2 . . . A 62 PRO HD3 . 34094 1 8 . 1 1 2 2 PHE H H 1 8.690 0.04 . 1 . . . A 63 PHE H . 34094 1 9 . 1 1 2 2 PHE HA H 1 4.280 0.04 . 1 . . . A 63 PHE HA . 34094 1 10 . 1 1 2 2 PHE HB2 H 1 3.030 0.04 . 2 . . . A 63 PHE HB2 . 34094 1 11 . 1 1 2 2 PHE HB3 H 1 2.440 0.04 . 2 . . . A 63 PHE HB3 . 34094 1 12 . 1 1 2 2 PHE HD1 H 1 6.930 0.04 . 1 . . . A 63 PHE HD1 . 34094 1 13 . 1 1 2 2 PHE HD2 H 1 6.930 0.04 . 1 . . . A 63 PHE HD2 . 34094 1 14 . 1 1 2 2 PHE HE1 H 1 7.070 0.04 . 1 . . . A 63 PHE HE1 . 34094 1 15 . 1 1 2 2 PHE HE2 H 1 7.070 0.04 . 1 . . . A 63 PHE HE2 . 34094 1 16 . 1 1 2 2 PHE CA C 13 56.220 0.14 . 1 . . . A 63 PHE CA . 34094 1 17 . 1 1 2 2 PHE CB C 13 39.530 0.14 . 1 . . . A 63 PHE CB . 34094 1 18 . 1 1 2 2 PHE N N 15 121.350 0.05 . 1 . . . A 63 PHE N . 34094 1 19 . 1 1 3 3 ALA H H 1 8.270 0.04 . 1 . . . A 64 ALA H . 34094 1 20 . 1 1 3 3 ALA HA H 1 4.890 0.04 . 1 . . . A 64 ALA HA . 34094 1 21 . 1 1 3 3 ALA HB1 H 1 1.070 0.04 . 1 . . . A 64 ALA HB1 . 34094 1 22 . 1 1 3 3 ALA HB2 H 1 1.070 0.04 . 1 . . . A 64 ALA HB2 . 34094 1 23 . 1 1 3 3 ALA HB3 H 1 1.070 0.04 . 1 . . . A 64 ALA HB3 . 34094 1 24 . 1 1 3 3 ALA CA C 13 56.320 0.14 . 1 . . . A 64 ALA CA . 34094 1 25 . 1 1 3 3 ALA CB C 13 20.070 0.14 . 1 . . . A 64 ALA CB . 34094 1 26 . 1 1 3 3 ALA N N 15 127.150 0.05 . 1 . . . A 64 ALA N . 34094 1 27 . 1 1 4 4 CYS H H 1 8.550 0.04 . 1 . . . A 65 CYS H . 34094 1 28 . 1 1 4 4 CYS HA H 1 4.300 0.04 . 1 . . . A 65 CYS HA . 34094 1 29 . 1 1 4 4 CYS HB2 H 1 3.330 0.04 . 2 . . . A 65 CYS HB2 . 34094 1 30 . 1 1 4 4 CYS HB3 H 1 2.780 0.04 . 2 . . . A 65 CYS HB3 . 34094 1 31 . 1 1 4 4 CYS CA C 13 58.100 0.14 . 1 . . . A 65 CYS CA . 34094 1 32 . 1 1 4 4 CYS CB C 13 29.440 0.14 . 1 . . . A 65 CYS CB . 34094 1 33 . 1 1 4 4 CYS N N 15 123.550 0.05 . 1 . . . A 65 CYS N . 34094 1 34 . 1 1 5 5 ASP H H 1 9.200 0.04 . 1 . . . A 66 ASP H . 34094 1 35 . 1 1 5 5 ASP HA H 1 4.430 0.04 . 1 . . . A 66 ASP HA . 34094 1 36 . 1 1 5 5 ASP HB2 H 1 2.700 0.04 . 2 . . . A 66 ASP HB2 . 34094 1 37 . 1 1 5 5 ASP HB3 H 1 2.710 0.04 . 2 . . . A 66 ASP HB3 . 34094 1 38 . 1 1 5 5 ASP CA C 13 54.750 0.14 . 1 . . . A 66 ASP CA . 34094 1 39 . 1 1 5 5 ASP CB C 13 39.150 0.14 . 1 . . . A 66 ASP CB . 34094 1 40 . 1 1 5 5 ASP N N 15 130.650 0.05 . 1 . . . A 66 ASP N . 34094 1 41 . 1 1 6 6 ILE H H 1 8.980 0.04 . 1 . . . A 67 ILE H . 34094 1 42 . 1 1 6 6 ILE HA H 1 3.850 0.04 . 1 . . . A 67 ILE HA . 34094 1 43 . 1 1 6 6 ILE HB H 1 1.260 0.04 . 1 . . . A 67 ILE HB . 34094 1 44 . 1 1 6 6 ILE HG12 H 1 1.430 0.04 . 2 . . . A 67 ILE HG12 . 34094 1 45 . 1 1 6 6 ILE HG13 H 1 0.630 0.04 . 2 . . . A 67 ILE HG13 . 34094 1 46 . 1 1 6 6 ILE HG21 H 1 0.940 0.04 . 1 . . . A 67 ILE HG21 . 34094 1 47 . 1 1 6 6 ILE HG22 H 1 0.940 0.04 . 1 . . . A 67 ILE HG22 . 34094 1 48 . 1 1 6 6 ILE HG23 H 1 0.940 0.04 . 1 . . . A 67 ILE HG23 . 34094 1 49 . 1 1 6 6 ILE HD11 H 1 0.290 0.04 . 1 . . . A 67 ILE HD11 . 34094 1 50 . 1 1 6 6 ILE HD12 H 1 0.290 0.04 . 1 . . . A 67 ILE HD12 . 34094 1 51 . 1 1 6 6 ILE HD13 H 1 0.290 0.04 . 1 . . . A 67 ILE HD13 . 34094 1 52 . 1 1 6 6 ILE CA C 13 62.590 0.14 . 1 . . . A 67 ILE CA . 34094 1 53 . 1 1 6 6 ILE CB C 13 37.480 0.14 . 1 . . . A 67 ILE CB . 34094 1 54 . 1 1 6 6 ILE CG1 C 13 26.630 0.14 . 1 . . . A 67 ILE CG1 . 34094 1 55 . 1 1 6 6 ILE CG2 C 13 17.960 0.14 . 1 . . . A 67 ILE CG2 . 34094 1 56 . 1 1 6 6 ILE CD1 C 13 15.000 0.14 . 1 . . . A 67 ILE CD1 . 34094 1 57 . 1 1 6 6 ILE N N 15 122.850 0.05 . 1 . . . A 67 ILE N . 34094 1 58 . 1 1 7 7 CYS H H 1 8.370 0.04 . 1 . . . A 68 CYS H . 34094 1 59 . 1 1 7 7 CYS HA H 1 5.080 0.04 . 1 . . . A 68 CYS HA . 34094 1 60 . 1 1 7 7 CYS HB2 H 1 3.470 0.04 . 2 . . . A 68 CYS HB2 . 34094 1 61 . 1 1 7 7 CYS HB3 H 1 2.970 0.04 . 2 . . . A 68 CYS HB3 . 34094 1 62 . 1 1 7 7 CYS CA C 13 56.910 0.14 . 1 . . . A 68 CYS CA . 34094 1 63 . 1 1 7 7 CYS CB C 13 31.420 0.14 . 1 . . . A 68 CYS CB . 34094 1 64 . 1 1 7 7 CYS N N 15 116.450 0.05 . 1 . . . A 68 CYS N . 34094 1 65 . 1 1 8 8 GLY H H 1 7.760 0.04 . 1 . . . A 69 GLY H . 34094 1 66 . 1 1 8 8 GLY HA2 H 1 4.140 0.04 . 1 . . . A 69 GLY HA2 . 34094 1 67 . 1 1 8 8 GLY HA3 H 1 3.840 0.04 . 1 . . . A 69 GLY HA3 . 34094 1 68 . 1 1 8 8 GLY CA C 13 45.090 0.14 . 1 . . . A 69 GLY CA . 34094 1 69 . 1 1 8 8 GLY N N 15 112.950 0.05 . 1 . . . A 69 GLY N . 34094 1 70 . 1 1 9 9 ARG H H 1 7.980 0.04 . 1 . . . A 70 ARG H . 34094 1 71 . 1 1 9 9 ARG HA H 1 4.460 0.04 . 1 . . . A 70 ARG HA . 34094 1 72 . 1 1 9 9 ARG HB2 H 1 1.560 0.04 . 2 . . . A 70 ARG HB2 . 34094 1 73 . 1 1 9 9 ARG HB3 H 1 1.370 0.04 . 2 . . . A 70 ARG HB3 . 34094 1 74 . 1 1 9 9 ARG HG2 H 1 1.140 0.04 . 2 . . . A 70 ARG HG2 . 34094 1 75 . 1 1 9 9 ARG HG3 H 1 1.140 0.04 . 2 . . . A 70 ARG HG3 . 34094 1 76 . 1 1 9 9 ARG HD2 H 1 2.850 0.04 . 2 . . . A 70 ARG HD2 . 34094 1 77 . 1 1 9 9 ARG HD3 H 1 2.850 0.04 . 2 . . . A 70 ARG HD3 . 34094 1 78 . 1 1 9 9 ARG CA C 13 56.820 0.14 . 1 . . . A 70 ARG CA . 34094 1 79 . 1 1 9 9 ARG CB C 13 32.700 0.14 . 1 . . . A 70 ARG CB . 34094 1 80 . 1 1 9 9 ARG N N 15 122.250 0.05 . 1 . . . A 70 ARG N . 34094 1 81 . 1 1 10 10 LYS H H 1 8.470 0.04 . 1 . . . A 71 LYS H . 34094 1 82 . 1 1 10 10 LYS HA H 1 4.270 0.04 . 1 . . . A 71 LYS HA . 34094 1 83 . 1 1 10 10 LYS HB2 H 1 1.820 0.04 . 2 . . . A 71 LYS HB2 . 34094 1 84 . 1 1 10 10 LYS HB3 H 1 1.740 0.04 . 2 . . . A 71 LYS HB3 . 34094 1 85 . 1 1 10 10 LYS HG2 H 1 1.390 0.04 . 2 . . . A 71 LYS HG2 . 34094 1 86 . 1 1 10 10 LYS HG3 H 1 1.390 0.04 . 2 . . . A 71 LYS HG3 . 34094 1 87 . 1 1 10 10 LYS HD2 H 1 1.660 0.04 . 2 . . . A 71 LYS HD2 . 34094 1 88 . 1 1 10 10 LYS HD3 H 1 1.660 0.04 . 2 . . . A 71 LYS HD3 . 34094 1 89 . 1 1 10 10 LYS HE2 H 1 2.960 0.04 . 2 . . . A 71 LYS HE2 . 34094 1 90 . 1 1 10 10 LYS HE3 H 1 2.960 0.04 . 2 . . . A 71 LYS HE3 . 34094 1 91 . 1 1 10 10 LYS CA C 13 55.590 0.14 . 1 . . . A 71 LYS CA . 34094 1 92 . 1 1 10 10 LYS CB C 13 31.340 0.14 . 1 . . . A 71 LYS CB . 34094 1 93 . 1 1 10 10 LYS N N 15 121.650 0.05 . 1 . . . A 71 LYS N . 34094 1 94 . 1 1 11 11 PHE H H 1 8.750 0.04 . 1 . . . A 72 PHE H . 34094 1 95 . 1 1 11 11 PHE HA H 1 4.490 0.04 . 1 . . . A 72 PHE HA . 34094 1 96 . 1 1 11 11 PHE HB2 H 1 3.340 0.04 . 2 . . . A 72 PHE HB2 . 34094 1 97 . 1 1 11 11 PHE HB3 H 1 2.850 0.04 . 2 . . . A 72 PHE HB3 . 34094 1 98 . 1 1 11 11 PHE HD1 H 1 7.380 0.04 . 1 . . . A 72 PHE HD1 . 34094 1 99 . 1 1 11 11 PHE HD2 H 1 7.380 0.04 . 1 . . . A 72 PHE HD2 . 34094 1 100 . 1 1 11 11 PHE HE1 H 1 6.680 0.04 . 1 . . . A 72 PHE HE1 . 34094 1 101 . 1 1 11 11 PHE HE2 H 1 6.680 0.04 . 1 . . . A 72 PHE HE2 . 34094 1 102 . 1 1 11 11 PHE CA C 13 57.980 0.14 . 1 . . . A 72 PHE CA . 34094 1 103 . 1 1 11 11 PHE CB C 13 40.710 0.14 . 1 . . . A 72 PHE CB . 34094 1 104 . 1 1 11 11 PHE N N 15 123.750 0.05 . 1 . . . A 72 PHE N . 34094 1 105 . 1 1 12 12 ALA H H 1 8.270 0.04 . 1 . . . A 73 ALA H . 34094 1 106 . 1 1 12 12 ALA HA H 1 4.890 0.04 . 1 . . . A 73 ALA HA . 34094 1 107 . 1 1 12 12 ALA HB1 H 1 1.020 0.04 . 1 . . . A 73 ALA HB1 . 34094 1 108 . 1 1 12 12 ALA HB2 H 1 1.020 0.04 . 1 . . . A 73 ALA HB2 . 34094 1 109 . 1 1 12 12 ALA HB3 H 1 1.020 0.04 . 1 . . . A 73 ALA HB3 . 34094 1 110 . 1 1 12 12 ALA CA C 13 48.890 0.14 . 1 . . . A 73 ALA CA . 34094 1 111 . 1 1 12 12 ALA CB C 13 19.640 0.14 . 1 . . . A 73 ALA CB . 34094 1 112 . 1 1 12 12 ALA N N 15 126.050 0.05 . 1 . . . A 73 ALA N . 34094 1 113 . 1 1 13 13 ARG H H 1 7.940 0.04 . 1 . . . A 74 ARG H . 34094 1 114 . 1 1 13 13 ARG HA H 1 4.070 0.04 . 1 . . . A 74 ARG HA . 34094 1 115 . 1 1 13 13 ARG HB2 H 1 1.530 0.04 . 2 . . . A 74 ARG HB2 . 34094 1 116 . 1 1 13 13 ARG HB3 H 1 1.530 0.04 . 2 . . . A 74 ARG HB3 . 34094 1 117 . 1 1 13 13 ARG HG2 H 1 1.010 0.04 . 1 . . . A 74 ARG HG2 . 34094 1 118 . 1 1 13 13 ARG HG3 H 1 1.010 0.04 . 2 . . . A 74 ARG HG3 . 34094 1 119 . 1 1 13 13 ARG HD2 H 1 2.640 0.04 . 2 . . . A 74 ARG HD2 . 34094 1 120 . 1 1 13 13 ARG HD3 H 1 2.550 0.04 . 2 . . . A 74 ARG HD3 . 34094 1 121 . 1 1 13 13 ARG CA C 13 57.520 0.14 . 1 . . . A 74 ARG CA . 34094 1 122 . 1 1 13 13 ARG CB C 13 31.260 0.14 . 1 . . . A 74 ARG CB . 34094 1 123 . 1 1 14 14 SER H H 1 7.790 0.04 . 1 . . . A 75 SER H . 34094 1 124 . 1 1 14 14 SER HA H 1 4.100 0.04 . 1 . . . A 75 SER HA . 34094 1 125 . 1 1 14 14 SER HB2 H 1 4.090 0.04 . 2 . . . A 75 SER HB2 . 34094 1 126 . 1 1 14 14 SER HB3 H 1 3.790 0.04 . 2 . . . A 75 SER HB3 . 34094 1 127 . 1 1 14 14 SER CA C 13 60.090 0.14 . 1 . . . A 75 SER CA . 34094 1 128 . 1 1 14 14 SER CB C 13 62.140 0.14 . 1 . . . A 75 SER CB . 34094 1 129 . 1 1 14 14 SER N N 15 112.950 0.05 . 1 . . . A 75 SER N . 34094 1 130 . 1 1 15 15 OUD H1 H 1 7.910 0.04 . 1 . . . A 76 OUD H1 . 34094 1 131 . 1 1 15 15 OUD N N 15 123.150 0.05 . 1 . . . A 76 OUD N . 34094 1 132 . 1 1 15 15 OUD N2 N 15 78.260 0.05 . 1 . . . A 76 OUD N2 . 34094 1 133 . 1 1 15 15 OUD CA C 13 54.890 0.14 . 1 . . . A 76 OUD CA . 34094 1 134 . 1 1 15 15 OUD CB C 13 40.320 0.14 . 1 . . . A 76 OUD CB . 34094 1 135 . 1 1 15 15 OUD CM C 13 45.360 0.14 . 1 . . . A 76 OUD CM . 34094 1 136 . 1 1 15 15 OUD HA H 1 4.280 0.04 . 1 . . . A 76 OUD HA . 34094 1 137 . 1 1 15 15 OUD HB2 H 1 2.600 0.04 . 2 . . . A 76 OUD HB2 . 34094 1 138 . 1 1 15 15 OUD HB3 H 1 2.320 0.04 . 2 . . . A 76 OUD HB3 . 34094 1 139 . 1 1 15 15 OUD HM2 H 1 3.470 0.04 . 1 . . . A 76 OUD HM2 . 34094 1 140 . 1 1 15 15 OUD HM3 H 1 3.470 0.04 . 1 . . . A 76 OUD HM3 . 34094 1 141 . 1 1 15 15 OUD HN2 H 1 6.550 0.04 . 1 . . . A 76 OUD HN2 . 34094 1 142 . 1 1 16 16 OUE H H 1 5.960 0.04 . 1 . . . A 77 OUE H . 34094 1 143 . 1 1 16 16 OUE N N 15 98.000 0.05 . 1 . . . A 77 OUE N . 34094 1 144 . 1 1 16 16 OUE N2 N 15 79.120 0.05 . 1 . . . A 77 OUE N2 . 34094 1 145 . 1 1 16 16 OUE CA C 13 60.320 0.14 . 1 . . . A 77 OUE CA . 34094 1 146 . 1 1 16 16 OUE CB C 13 30.400 0.14 . 1 . . . A 77 OUE CB . 34094 1 147 . 1 1 16 16 OUE CM C 13 45.730 0.14 . 1 . . . A 77 OUE CM . 34094 1 148 . 1 1 16 16 OUE HA H 1 3.360 0.04 . 1 . . . A 77 OUE HA . 34094 1 149 . 1 1 16 16 OUE HB2 H 1 1.200 0.04 . 1 . . . A 77 OUE HB2 . 34094 1 150 . 1 1 16 16 OUE HB3 H 1 1.140 0.04 . 2 . . . A 77 OUE HB3 . 34094 1 151 . 1 1 16 16 OUE HG2 H 1 1.350 0.04 . 2 . . . A 77 OUE HG2 . 34094 1 152 . 1 1 16 16 OUE HG3 H 1 1.350 0.04 . 2 . . . A 77 OUE HG3 . 34094 1 153 . 1 1 16 16 OUE HM2 H 1 3.680 0.04 . 1 . . . A 77 OUE HM2 . 34094 1 154 . 1 1 16 16 OUE HM3 H 1 3.680 0.04 . 1 . . . A 77 OUE HM3 . 34094 1 155 . 1 1 16 16 OUE HN2 H 1 6.020 0.04 . 1 . . . A 77 OUE HN2 . 34094 1 156 . 1 1 17 17 OUK H1 H 1 6.310 0.04 . 1 . . . A 78 OUK H1 . 34094 1 157 . 1 1 17 17 OUK N N 15 79.210 0.05 . 1 . . . A 78 OUK N . 34094 1 158 . 1 1 17 17 OUK N2 N 15 94.170 0.05 . 1 . . . A 78 OUK N2 . 34094 1 159 . 1 1 17 17 OUK CA C 13 62.100 0.14 . 1 . . . A 78 OUK CA . 34094 1 160 . 1 1 17 17 OUK CB C 13 31.460 0.14 . 1 . . . A 78 OUK CB . 34094 1 161 . 1 1 17 17 OUK CM C 13 44.370 0.14 . 1 . . . A 78 OUK CM . 34094 1 162 . 1 1 17 17 OUK HA H 1 3.590 0.04 . 1 . . . A 78 OUK HA . 34094 1 163 . 1 1 17 17 OUK HB2 H 1 2.550 0.04 . 2 . . . A 78 OUK HB2 . 34094 1 164 . 1 1 17 17 OUK HB3 H 1 2.490 0.04 . 2 . . . A 78 OUK HB3 . 34094 1 165 . 1 1 17 17 OUK HD2 H 1 2.430 0.04 . 2 . . . A 78 OUK HD2 . 34094 1 166 . 1 1 17 17 OUK HD3 H 1 2.430 0.04 . 2 . . . A 78 OUK HD3 . 34094 1 167 . 1 1 17 17 OUK HE2 H 1 3.370 0.04 . 2 . . . A 78 OUK HE2 . 34094 1 168 . 1 1 17 17 OUK HE3 H 1 3.370 0.04 . 2 . . . A 78 OUK HE3 . 34094 1 169 . 1 1 17 17 OUK HG2 H 1 2.220 0.04 . 2 . . . A 78 OUK HG2 . 34094 1 170 . 1 1 17 17 OUK HG3 H 1 2.220 0.04 . 2 . . . A 78 OUK HG3 . 34094 1 171 . 1 1 17 17 OUK HM2 H 1 3.770 0.04 . 1 . . . A 78 OUK HM2 . 34094 1 172 . 1 1 17 17 OUK HM3 H 1 3.770 0.04 . 1 . . . A 78 OUK HM3 . 34094 1 173 . 1 1 17 17 OUK HN2 H 1 6.310 0.04 . 1 . . . A 78 OUK HN2 . 34094 1 174 . 1 1 18 18 OUR H H 1 6.590 0.04 . 1 . . . A 79 OUR H . 34094 1 175 . 1 1 18 18 OUR N N 15 88.300 0.05 . 1 . . . A 79 OUR N . 34094 1 176 . 1 1 18 18 OUR N2 N 15 88.270 0.05 . 1 . . . A 79 OUR N2 . 34094 1 177 . 1 1 18 18 OUR CA C 13 55.760 0.14 . 1 . . . A 79 OUR CA . 34094 1 178 . 1 1 18 18 OUR CB C 13 29.820 0.14 . 1 . . . A 79 OUR CB . 34094 1 179 . 1 1 18 18 OUR CM C 13 42.110 0.14 . 1 . . . A 79 OUR CM . 34094 1 180 . 1 1 18 18 OUR HA H 1 4.080 0.04 . 1 . . . A 79 OUR HA . 34094 1 181 . 1 1 18 18 OUR HB2 H 1 1.760 0.04 . 2 . . . A 79 OUR HB2 . 34094 1 182 . 1 1 18 18 OUR HB3 H 1 1.680 0.04 . 2 . . . A 79 OUR HB3 . 34094 1 183 . 1 1 18 18 OUR HD2 H 1 3.140 0.04 . 2 . . . A 79 OUR HD2 . 34094 1 184 . 1 1 18 18 OUR HD3 H 1 3.150 0.04 . 2 . . . A 79 OUR HD3 . 34094 1 185 . 1 1 18 18 OUR HG2 H 1 1.560 0.04 . 2 . . . A 79 OUR HG2 . 34094 1 186 . 1 1 18 18 OUR HG3 H 1 1.570 0.04 . 2 . . . A 79 OUR HG3 . 34094 1 187 . 1 1 18 18 OUR HM2 H 1 4.080 0.04 . 1 . . . A 79 OUR HM2 . 34094 1 188 . 1 1 18 18 OUR HM3 H 1 4.080 0.04 . 1 . . . A 79 OUR HM3 . 34094 1 189 . 1 1 18 18 OUR HN2 H 1 6.520 0.04 . 1 . . . A 79 OUR HN2 . 34094 1 190 . 1 1 19 19 OUH H H 1 6.560 0.04 . 1 . . . A 80 OUH H . 34094 1 191 . 1 1 19 19 OUH N N 15 82.250 0.05 . 1 . . . A 80 OUH N . 34094 1 192 . 1 1 19 19 OUH N2 N 15 91.720 0.05 . 1 . . . A 80 OUH N2 . 34094 1 193 . 1 1 19 19 OUH CA C 13 51.670 0.14 . 1 . . . A 80 OUH CA . 34094 1 194 . 1 1 19 19 OUH CB C 13 29.160 0.14 . 1 . . . A 80 OUH CB . 34094 1 195 . 1 1 19 19 OUH CM C 13 44.910 0.14 . 1 . . . A 80 OUH CM . 34094 1 196 . 1 1 19 19 OUH HA H 1 3.690 0.04 . 1 . . . A 80 OUH HA . 34094 1 197 . 1 1 19 19 OUH HB2 H 1 2.570 0.04 . 2 . . . A 80 OUH HB2 . 34094 1 198 . 1 1 19 19 OUH HB3 H 1 2.450 0.04 . 2 . . . A 80 OUH HB3 . 34094 1 199 . 1 1 19 19 OUH HD1 H 1 7.130 0.04 . 2 . . . A 80 OUH HD1 . 34094 1 200 . 1 1 19 19 OUH HD2 H 1 7.130 0.04 . 2 . . . A 80 OUH HD2 . 34094 1 201 . 1 1 19 19 OUH HM2 H 1 3.730 0.04 . 1 . . . A 80 OUH HM2 . 34094 1 202 . 1 1 19 19 OUH HM3 H 1 3.730 0.04 . 1 . . . A 80 OUH HM3 . 34094 1 203 . 1 1 19 19 OUH HN2 H 1 5.940 0.04 . 1 . . . A 80 OUH HN2 . 34094 1 204 . 1 1 20 20 OUK H1 H 1 6.100 0.04 . 1 . . . A 81 OUK H1 . 34094 1 205 . 1 1 20 20 OUK N N 15 93.060 0.05 . 1 . . . A 81 OUK N . 34094 1 206 . 1 1 20 20 OUK N2 N 15 80.900 0.05 . 1 . . . A 81 OUK N2 . 34094 1 207 . 1 1 20 20 OUK CA C 13 52.300 0.14 . 1 . . . A 81 OUK CA . 34094 1 208 . 1 1 20 20 OUK CB C 13 33.250 0.14 . 1 . . . A 81 OUK CB . 34094 1 209 . 1 1 20 20 OUK CM C 13 45.710 0.14 . 1 . . . A 81 OUK CM . 34094 1 210 . 1 1 20 20 OUK HA H 1 3.370 0.04 . 1 . . . A 81 OUK HA . 34094 1 211 . 1 1 20 20 OUK HB2 H 1 1.590 0.04 . 2 . . . A 81 OUK HB2 . 34094 1 212 . 1 1 20 20 OUK HB3 H 1 1.500 0.04 . 2 . . . A 81 OUK HB3 . 34094 1 213 . 1 1 20 20 OUK HD2 H 1 1.640 0.04 . 2 . . . A 81 OUK HD2 . 34094 1 214 . 1 1 20 20 OUK HD3 H 1 1.640 0.04 . 2 . . . A 81 OUK HD3 . 34094 1 215 . 1 1 20 20 OUK HE2 H 1 2.670 0.04 . 2 . . . A 81 OUK HE2 . 34094 1 216 . 1 1 20 20 OUK HE3 H 1 2.670 0.04 . 2 . . . A 81 OUK HE3 . 34094 1 217 . 1 1 20 20 OUK HG2 H 1 1.340 0.04 . 2 . . . A 81 OUK HG2 . 34094 1 218 . 1 1 20 20 OUK HG3 H 1 1.340 0.04 . 2 . . . A 81 OUK HG3 . 34094 1 219 . 1 1 20 20 OUK HM2 H 1 3.540 0.04 . 1 . . . A 81 OUK HM2 . 34094 1 220 . 1 1 20 20 OUK HM3 H 1 3.540 0.04 . 1 . . . A 81 OUK HM3 . 34094 1 221 . 1 1 20 20 OUK HN2 H 1 6.010 0.04 . 1 . . . A 81 OUK HN2 . 34094 1 222 . 1 1 21 21 OUI H H 1 5.910 0.04 . 1 . . . A 82 OUI H . 34094 1 223 . 1 1 21 21 OUI N N 15 93.160 0.05 . 1 . . . A 82 OUI N . 34094 1 224 . 1 1 21 21 OUI N2 N 15 75.990 0.05 . 1 . . . A 82 OUI N2 . 34094 1 225 . 1 1 21 21 OUI CA C 13 55.020 0.14 . 1 . . . A 82 OUI CA . 34094 1 226 . 1 1 21 21 OUI CB C 13 40.330 0.14 . 1 . . . A 82 OUI CB . 34094 1 227 . 1 1 21 21 OUI CD1 C 13 16.720 0.14 . 1 . . . A 82 OUI CD1 . 34094 1 228 . 1 1 21 21 OUI CG1 C 13 26.670 0.14 . 1 . . . A 82 OUI CG1 . 34094 1 229 . 1 1 21 21 OUI CG2 C 13 17.850 0.14 . 1 . . . A 82 OUI CG2 . 34094 1 230 . 1 1 21 21 OUI CM C 13 48.200 0.14 . 1 . . . A 82 OUI CM . 34094 1 231 . 1 1 21 21 OUI HA H 1 3.400 0.04 . 1 . . . A 82 OUI HA . 34094 1 232 . 1 1 21 21 OUI HB H 1 2.220 0.04 . 1 . . . A 82 OUI HB . 34094 1 233 . 1 1 21 21 OUI 1HD1 H 1 0.850 0.04 . 1 . . . A 82 OUI 1HD1 . 34094 1 234 . 1 1 21 21 OUI 1HG2 H 1 1.070 0.04 . 1 . . . A 82 OUI 1HG2 . 34094 1 235 . 1 1 21 21 OUI 2HG1 H 1 1.460 0.04 . 2 . . . A 82 OUI 2HG1 . 34094 1 236 . 1 1 21 21 OUI 3HG1 H 1 1.420 0.04 . 2 . . . A 82 OUI 3HG1 . 34094 1 237 . 1 1 21 21 OUI HM2 H 1 3.450 0.04 . 1 . . . A 82 OUI HM2 . 34094 1 238 . 1 1 21 21 OUI HM3 H 1 3.450 0.04 . 1 . . . A 82 OUI HM3 . 34094 1 239 . 1 1 21 21 OUI HN2 H 1 5.460 0.04 . 1 . . . A 82 OUI HN2 . 34094 1 240 . 1 1 22 22 OUH H H 1 6.480 0.04 . 1 . . . A 83 OUH H . 34094 1 241 . 1 1 22 22 OUH N N 15 81.010 0.05 . 1 . . . A 83 OUH N . 34094 1 242 . 1 1 22 22 OUH CA C 13 51.680 0.14 . 1 . . . A 83 OUH CA . 34094 1 243 . 1 1 22 22 OUH CB C 13 29.640 0.14 . 1 . . . A 83 OUH CB . 34094 1 244 . 1 1 22 22 OUH CM C 13 45.830 0.14 . 1 . . . A 83 OUH CM . 34094 1 245 . 1 1 22 22 OUH HA H 1 3.640 0.04 . 1 . . . A 83 OUH HA . 34094 1 246 . 1 1 22 22 OUH HB2 H 1 2.670 0.04 . 2 . . . A 83 OUH HB2 . 34094 1 247 . 1 1 22 22 OUH HB3 H 1 2.540 0.04 . 2 . . . A 83 OUH HB3 . 34094 1 248 . 1 1 22 22 OUH HD1 H 1 6.650 0.04 . 1 . . . A 83 OUH HD1 . 34094 1 249 . 1 1 22 22 OUH HD2 H 1 6.650 0.04 . 1 . . . A 83 OUH HD2 . 34094 1 250 . 1 1 22 22 OUH HM2 H 1 2.820 0.04 . 1 . . . A 83 OUH HM2 . 34094 1 251 . 1 1 22 22 OUH HM3 H 1 2.820 0.04 . 1 . . . A 83 OUH HM3 . 34094 1 252 . 1 1 23 23 ARG H H 1 7.980 0.04 . 1 . . . A 84 ARG H . 34094 1 253 . 1 1 23 23 ARG HA H 1 4.270 0.04 . 1 . . . A 84 ARG HA . 34094 1 254 . 1 1 23 23 ARG HB2 H 1 1.530 0.04 . 2 . . . A 84 ARG HB2 . 34094 1 255 . 1 1 23 23 ARG HB3 H 1 1.370 0.04 . 2 . . . A 84 ARG HB3 . 34094 1 256 . 1 1 23 23 ARG HG2 H 1 1.150 0.04 . 2 . . . A 84 ARG HG2 . 34094 1 257 . 1 1 23 23 ARG HG3 H 1 1.150 0.04 . 2 . . . A 84 ARG HG3 . 34094 1 258 . 1 1 23 23 ARG HD2 H 1 2.850 0.04 . 2 . . . A 84 ARG HD2 . 34094 1 259 . 1 1 23 23 ARG HD3 H 1 2.850 0.04 . 2 . . . A 84 ARG HD3 . 34094 1 260 . 1 1 23 23 ARG CA C 13 56.370 0.14 . 1 . . . A 84 ARG CA . 34094 1 261 . 1 1 23 23 ARG CB C 13 32.950 0.14 . 1 . . . A 84 ARG CB . 34094 1 262 . 1 1 23 23 ARG N N 15 121.150 0.05 . 1 . . . A 84 ARG N . 34094 1 263 . 1 1 24 24 LYS H H 1 8.450 0.04 . 1 . . . A 85 LYS H . 34094 1 264 . 1 1 24 24 LYS HA H 1 4.270 0.04 . 1 . . . A 85 LYS HA . 34094 1 265 . 1 1 24 24 LYS HB2 H 1 1.820 0.04 . 2 . . . A 85 LYS HB2 . 34094 1 266 . 1 1 24 24 LYS HB3 H 1 1.740 0.04 . 2 . . . A 85 LYS HB3 . 34094 1 267 . 1 1 24 24 LYS HG2 H 1 1.400 0.04 . 2 . . . A 85 LYS HG2 . 34094 1 268 . 1 1 24 24 LYS HG3 H 1 1.400 0.04 . 2 . . . A 85 LYS HG3 . 34094 1 269 . 1 1 24 24 LYS HD2 H 1 1.660 0.04 . 1 . . . A 85 LYS HD2 . 34094 1 270 . 1 1 24 24 LYS HD3 H 1 1.660 0.04 . 2 . . . A 85 LYS HD3 . 34094 1 271 . 1 1 24 24 LYS HE2 H 1 2.960 0.04 . 2 . . . A 85 LYS HE2 . 34094 1 272 . 1 1 24 24 LYS HE3 H 1 2.970 0.04 . 2 . . . A 85 LYS HE3 . 34094 1 273 . 1 1 24 24 LYS CA C 13 61.010 0.14 . 1 . . . A 85 LYS CA . 34094 1 274 . 1 1 24 24 LYS CB C 13 31.730 0.14 . 1 . . . A 85 LYS CB . 34094 1 275 . 1 1 24 24 LYS N N 15 121.150 0.05 . 1 . . . A 85 LYS N . 34094 1 276 . 1 1 25 25 ASP H H 1 8.230 0.04 . 1 . . . A 86 ASP H . 34094 1 277 . 1 1 25 25 ASP HA H 1 4.540 0.04 . 1 . . . A 86 ASP HA . 34094 1 278 . 1 1 25 25 ASP HB2 H 1 2.640 0.04 . 2 . . . A 86 ASP HB2 . 34094 1 279 . 1 1 25 25 ASP HB3 H 1 2.640 0.04 . 2 . . . A 86 ASP HB3 . 34094 1 280 . 1 1 25 25 ASP CA C 13 52.940 0.14 . 1 . . . A 86 ASP CA . 34094 1 281 . 1 1 25 25 ASP N N 15 116.350 0.05 . 1 . . . A 86 ASP N . 34094 1 stop_ save_