data_30642 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30642 _Entry.Title ; Backbone-modified variant of zinc finger 2 from the transcription factor Sp1 DNA binding domain: Aib in the metal-binding turn ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-07-19 _Entry.Accession_date 2019-07-19 _Entry.Last_release_date 2019-09-11 _Entry.Original_release_date 2019-09-11 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30642 stop_ 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 S. Rao S. R. . . 30642 2 W. Horne W. S. . . 30642 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DNA BINDING PROTEIN' . 30642 foldamer . 30642 proteomimetic . 30642 'zinc finger' . 30642 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30642 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 207 30642 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 . . 2020-06-19 . original BMRB . 30642 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6PV1 . 30642 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30642 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Backbone-modified variant of zinc finger 2 from the transcription factor Sp1 DNA binding domain: Aib in the metal-binding turn ; _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 S. Rao S. R. . . 30642 1 2 W. Horne W. S. . . 30642 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30642 _Assembly.ID 1 _Assembly.Name 'Transcription factor Sp1' _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 . . . . . . 30642 1 2 'ZINC ION' 2 $entity_ZN B A no . . . . . . 30642 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 5 5 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30642 1 2 coordination single . 1 . 1 CYS 10 10 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30642 1 3 coordination single . 1 . 1 HIS 23 23 NE2 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30642 1 4 coordination single . 1 . 1 HIS 27 27 NE2 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30642 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30642 _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 ; RPFXCTWXGCGKRFTRSDEL QRHKRTHTGEKX ; _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 32 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment 'DNA-binding domain, zinc finger 2 residues 654-684' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3725.295 _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 . ARG . 30642 1 2 . PRO . 30642 1 3 . PHE . 30642 1 4 . NLE . 30642 1 5 . CYS . 30642 1 6 . THR . 30642 1 7 . TRP . 30642 1 8 . AIB . 30642 1 9 . GLY . 30642 1 10 . CYS . 30642 1 11 . GLY . 30642 1 12 . LYS . 30642 1 13 . ARG . 30642 1 14 . PHE . 30642 1 15 . THR . 30642 1 16 . ARG . 30642 1 17 . SER . 30642 1 18 . ASP . 30642 1 19 . GLU . 30642 1 20 . LEU . 30642 1 21 . GLN . 30642 1 22 . ARG . 30642 1 23 . HIS . 30642 1 24 . LYS . 30642 1 25 . ARG . 30642 1 26 . THR . 30642 1 27 . HIS . 30642 1 28 . THR . 30642 1 29 . GLY . 30642 1 30 . GLU . 30642 1 31 . LYS . 30642 1 32 . NH2 . 30642 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 . ARG 1 1 30642 1 . PRO 2 2 30642 1 . PHE 3 3 30642 1 . NLE 4 4 30642 1 . CYS 5 5 30642 1 . THR 6 6 30642 1 . TRP 7 7 30642 1 . AIB 8 8 30642 1 . GLY 9 9 30642 1 . CYS 10 10 30642 1 . GLY 11 11 30642 1 . LYS 12 12 30642 1 . ARG 13 13 30642 1 . PHE 14 14 30642 1 . THR 15 15 30642 1 . ARG 16 16 30642 1 . SER 17 17 30642 1 . ASP 18 18 30642 1 . GLU 19 19 30642 1 . LEU 20 20 30642 1 . GLN 21 21 30642 1 . ARG 22 22 30642 1 . HIS 23 23 30642 1 . LYS 24 24 30642 1 . ARG 25 25 30642 1 . THR 26 26 30642 1 . HIS 27 27 30642 1 . THR 28 28 30642 1 . GLY 29 29 30642 1 . GLU 30 30 30642 1 . LYS 31 31 30642 1 . NH2 32 32 30642 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 30642 _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 30642 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 30642 2 ZN 'Three letter code' 30642 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 30642 2 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 30642 _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 . . . . . . . . . . . . . 30642 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 30642 _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' . . . . . . . . . . . . . . . . 30642 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_AIB _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AIB _Chem_comp.Entry_ID 30642 _Chem_comp.ID AIB _Chem_comp.Provenance PDB _Chem_comp.Name 'ALPHA-AMINOISOBUTYRIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code AIB _Chem_comp.PDB_code AIB _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 A _Chem_comp.Three_letter_code AIB _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 7 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _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 1AMT _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 CC(C)(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30642 AIB CC(C)(C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30642 AIB CC(C)(N)C(O)=O SMILES CACTVS 3.341 30642 AIB CC(C)(N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30642 AIB FUOOLUPWFVMBKG-UHFFFAOYSA-N InChIKey InChI 1.03 30642 AIB InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7) InChI InChI 1.03 30642 AIB O=C(O)C(N)(C)C SMILES ACDLabs 10.04 30642 AIB 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-amino-2-methyl-propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30642 AIB 2-methyl-L-alanine 'SYSTEMATIC NAME' ACDLabs 10.04 30642 AIB stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 48.065 . 2.462 . -1.964 . -1.298 0.711 0.969 1 . 30642 AIB CA CA CA CA . C . . N 0 . . . 1 no no . . . . 46.920 . 3.266 . -2.573 . -0.053 0.002 0.646 2 . 30642 AIB C C C C . C . . N 0 . . . 1 no no . . . . 45.865 . 2.301 . -3.116 . 0.144 -0.009 -0.847 3 . 30642 AIB O O O O1 . O . . N 0 . . . 1 no no . . . . 44.700 . 2.587 . -2.746 . 1.261 -0.025 -1.308 4 . 30642 AIB OXT OXT OXT O2 . O . . N 0 . . . 1 no yes . . . . 46.136 . 1.294 . -3.808 . -0.919 -0.003 -1.665 5 . 30642 AIB CB1 CB1 CB1 CB1 . C . . N 0 . . . 1 no no . . . . 47.457 . 4.132 . -3.656 . 1.126 0.715 1.311 6 . 30642 AIB CB2 CB2 CB2 CB2 . C . . N 0 . . . 1 no no . . . . 46.329 . 4.215 . -1.516 . -0.136 -1.435 1.161 7 . 30642 AIB H H H 1HN . H . . N 0 . . . 1 no no . . . . 48.768 . 3.105 . -1.601 . -1.199 1.649 0.612 8 . 30642 AIB H2 H2 H2 2HN . H . . N 0 . . . 1 no yes . . . . 48.457 . 1.787 . -2.620 . -2.030 0.272 0.430 9 . 30642 AIB HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 45.480 . 0.694 . -4.145 . -0.792 -0.010 -2.624 10 . 30642 AIB HB11 HB11 HB11 1HB1 . H . . N 0 . . . 0 no no . . . . 46.620 . 4.719 . -4.101 . 0.983 0.723 2.391 11 . 30642 AIB HB12 HB12 HB12 2HB1 . H . . N 0 . . . 0 no no . . . . 48.291 . 4.782 . -3.304 . 2.050 0.189 1.071 12 . 30642 AIB HB13 HB13 HB13 3HB1 . H . . N 0 . . . 0 no no . . . . 48.022 . 3.551 . -4.422 . 1.185 1.739 0.944 13 . 30642 AIB HB21 HB21 HB21 1HB2 . H . . N 0 . . . 0 no no . . . . 45.492 . 4.802 . -1.961 . 0.787 -1.961 0.921 14 . 30642 AIB HB22 HB22 HB22 2HB2 . H . . N 0 . . . 0 no no . . . . 46.015 . 3.672 . -0.593 . -0.279 -1.426 2.242 15 . 30642 AIB HB23 HB23 HB23 3HB2 . H . . N 0 . . . 0 no no . . . . 47.106 . 4.871 . -1.060 . -0.976 -1.943 0.687 16 . 30642 AIB 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 . 30642 AIB 2 . SING N H no N 2 . 30642 AIB 3 . SING N H2 no N 3 . 30642 AIB 4 . SING CA C no N 4 . 30642 AIB 5 . SING CA CB1 no N 5 . 30642 AIB 6 . SING CA CB2 no N 6 . 30642 AIB 7 . DOUB C O no N 7 . 30642 AIB 8 . SING C OXT no N 8 . 30642 AIB 9 . SING OXT HO2 no N 9 . 30642 AIB 10 . SING CB1 HB11 no N 10 . 30642 AIB 11 . SING CB1 HB12 no N 11 . 30642 AIB 12 . SING CB1 HB13 no N 12 . 30642 AIB 13 . SING CB2 HB21 no N 13 . 30642 AIB 14 . SING CB2 HB22 no N 14 . 30642 AIB 15 . SING CB2 HB23 no N 15 . 30642 AIB stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30642 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _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 NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 N' _Chem_comp.Formula_weight 16.023 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _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=1/H3N/h1H3 InChI InChI 1.02b 30642 NH2 N SMILES ACDLabs 10.04 30642 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30642 NH2 [NH2] SMILES CACTVS 3.341 30642 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30642 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30642 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30642 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 30642 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30642 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30642 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30642 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30642 NH2 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 HN1 no N 1 . 30642 NH2 2 . SING N HN2 no N 2 . 30642 NH2 stop_ save_ save_chem_comp_NLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLE _Chem_comp.Entry_ID 30642 _Chem_comp.ID NLE _Chem_comp.Provenance PDB _Chem_comp.Name NORLEUCINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code NLE _Chem_comp.PDB_code NLE _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 L _Chem_comp.Three_letter_code NLE _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/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 LEU _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 H13 N O2' _Chem_comp.Formula_weight 131.173 _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 . _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 CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 30642 NLE CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30642 NLE CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 30642 NLE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 30642 NLE InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 InChI InChI 1.03 30642 NLE LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 30642 NLE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 30642 NLE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-2-aminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30642 NLE L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 30642 NLE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 16.557 . 39.518 . 17.898 . 0.720 1.773 0.288 1 . 30642 NLE CA CA CA CA . C . . S 0 . . . 1 no no . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . 30642 NLE C C C C . C . . N 0 . . . 1 no no . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . 30642 NLE O O O O . O . . N 0 . . . 1 no no . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . 30642 NLE OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . 30642 NLE CB CB CB CB . C . . N 0 . . . 1 no no . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . 30642 NLE CG CG CG CG . C . . N 0 . . . 1 no no . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . 30642 NLE CD CD CD CD . C . . N 0 . . . 1 no no . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . 30642 NLE CE CE CE CE . C . . N 0 . . . 1 no no . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . 30642 NLE H H H 1HN . H . . N 0 . . . 1 no no . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . 30642 NLE HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no yes . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . 30642 NLE HA HA HA HA . H . . N 0 . . . 1 no no . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . 30642 NLE HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . 30642 NLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . 30642 NLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . 30642 NLE HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . 30642 NLE HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . 30642 NLE HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . 30642 NLE HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . 30642 NLE HE1 HE1 HE1 1HE . H . . N 0 . . . 1 no no . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . 30642 NLE HE2 HE2 HE2 2HE . H . . N 0 . . . 1 no no . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . 30642 NLE HE3 HE3 HE3 3HE . H . . N 0 . . . 1 no no . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . 30642 NLE 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 . 30642 NLE 2 . SING N H no N 2 . 30642 NLE 3 . SING N HN2 no N 3 . 30642 NLE 4 . SING CA C no N 4 . 30642 NLE 5 . SING CA CB no N 5 . 30642 NLE 6 . SING CA HA no N 6 . 30642 NLE 7 . DOUB C O no N 7 . 30642 NLE 8 . SING C OXT no N 8 . 30642 NLE 9 . SING OXT HXT no N 9 . 30642 NLE 10 . SING CB CG no N 10 . 30642 NLE 11 . SING CB HB2 no N 11 . 30642 NLE 12 . SING CB HB3 no N 12 . 30642 NLE 13 . SING CG CD no N 13 . 30642 NLE 14 . SING CG HG2 no N 14 . 30642 NLE 15 . SING CG HG3 no N 15 . 30642 NLE 16 . SING CD CE no N 16 . 30642 NLE 17 . SING CD HD2 no N 17 . 30642 NLE 18 . SING CD HD3 no N 18 . 30642 NLE 19 . SING CE HE1 no N 19 . 30642 NLE 20 . SING CE HE2 no N 20 . 30642 NLE 21 . SING CE HE3 no N 21 . 30642 NLE stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 30642 _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.Atom_nomenclature_source . _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 30642 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 30642 ZN [Zn++] SMILES CACTVS 3.341 30642 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 30642 ZN [Zn+2] SMILES ACDLabs 10.04 30642 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 30642 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30642 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 30642 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30642 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 . 30642 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30642 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 1.5 mM zinc finger 2 from transcription factor Sp1 DNA-binding domain, Aib turn variant, 10 mM [U-2H] TRIS, 0.05 mM DSS, 1.8 mM zinc chloride, 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 entity_1 'natural abundance' . . 1 $entity_1 . . 1.5 . . mM . . . . 30642 1 2 TRIS [U-2H] . . . . . . 10 . . mM . . . . 30642 1 3 DSS 'natural abundance' . . . . . . 0.05 . . mM . . . . 30642 1 4 'zinc chloride' 'natural abundance' . . . . . . 1.8 . . mM . . . . 30642 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 30642 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 10 . mM 30642 1 pH 6 . pH* 30642 1 pressure 1 . atm 30642 1 temperature 298 . K 30642 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30642 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30642 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30642 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30642 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30642 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 30642 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30642 _Software.ID 3 _Software.Type . _Software.Name ARIA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30642 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30642 3 . 'structure calculation' 30642 3 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 30642 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 30642 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 Avance . 700 . . . 30642 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 30642 _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-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30642 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30642 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30642 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 30642 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30642 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 30642 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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-1H TOCSY' . . . 30642 1 2 '2D 1H-1H COSY' . . . 30642 1 3 '2D 1H-1H NOESY' . . . 30642 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 ARG HA H 1 4.181 0.000 . 1 . . . . A 1 ARG HA . 30642 1 2 . 1 . 1 1 1 ARG HB2 H 1 1.761 0.001 . 1 . . . . A 1 ARG HB2 . 30642 1 3 . 1 . 1 1 1 ARG HB3 H 1 1.761 0.001 . 1 . . . . A 1 ARG HB3 . 30642 1 4 . 1 . 1 1 1 ARG HG2 H 1 1.579 0.001 . 1 . . . . A 1 ARG HG2 . 30642 1 5 . 1 . 1 1 1 ARG HG3 H 1 1.579 0.001 . 1 . . . . A 1 ARG HG3 . 30642 1 6 . 1 . 1 1 1 ARG HD2 H 1 3.115 0.001 . 1 . . . . A 1 ARG HD2 . 30642 1 7 . 1 . 1 1 1 ARG HD3 H 1 3.115 0.001 . 1 . . . . A 1 ARG HD3 . 30642 1 8 . 1 . 1 2 2 PRO HA H 1 4.500 0.001 . 1 . . . . A 2 PRO HA . 30642 1 9 . 1 . 1 2 2 PRO HB2 H 1 2.188 0.002 . 2 . . . . A 2 PRO HB2 . 30642 1 10 . 1 . 1 2 2 PRO HB3 H 1 1.625 0.001 . 2 . . . . A 2 PRO HB3 . 30642 1 11 . 1 . 1 2 2 PRO HG2 H 1 1.956 0.002 . 2 . . . . A 2 PRO HG2 . 30642 1 12 . 1 . 1 2 2 PRO HG3 H 1 1.873 0.001 . 2 . . . . A 2 PRO HG3 . 30642 1 13 . 1 . 1 2 2 PRO HD2 H 1 3.696 0.001 . 2 . . . . A 2 PRO HD2 . 30642 1 14 . 1 . 1 2 2 PRO HD3 H 1 3.575 0.003 . 2 . . . . A 2 PRO HD3 . 30642 1 15 . 1 . 1 3 3 PHE H H 1 8.565 0.000 . 1 . . . . A 3 PHE H . 30642 1 16 . 1 . 1 3 3 PHE HA H 1 4.631 0.002 . 1 . . . . A 3 PHE HA . 30642 1 17 . 1 . 1 3 3 PHE HB2 H 1 3.059 0.001 . 2 . . . . A 3 PHE HB2 . 30642 1 18 . 1 . 1 3 3 PHE HB3 H 1 2.955 0.001 . 2 . . . . A 3 PHE HB3 . 30642 1 19 . 1 . 1 3 3 PHE HD1 H 1 7.180 0.000 . 1 . . . . A 3 PHE HD1 . 30642 1 20 . 1 . 1 3 3 PHE HD2 H 1 7.180 0.000 . 1 . . . . A 3 PHE HD2 . 30642 1 21 . 1 . 1 3 3 PHE HE1 H 1 7.429 0.001 . 1 . . . . A 3 PHE HE1 . 30642 1 22 . 1 . 1 3 3 PHE HE2 H 1 7.429 0.001 . 1 . . . . A 3 PHE HE2 . 30642 1 23 . 1 . 1 4 4 NLE H H 1 8.420 0.001 . 1 . . . . A 4 NLE H . 30642 1 24 . 1 . 1 4 4 NLE HA H 1 4.978 0.001 . 1 . . . . A 4 NLE HA . 30642 1 25 . 1 . 1 4 4 NLE HB2 H 1 1.537 0.004 . 2 . . . . A 4 NLE HB2 . 30642 1 26 . 1 . 1 4 4 NLE HB3 H 1 1.707 0.001 . 2 . . . . A 4 NLE HB3 . 30642 1 27 . 1 . 1 4 4 NLE HG2 H 1 1.071 0.000 . 2 . . . . A 4 NLE HG2 . 30642 1 28 . 1 . 1 4 4 NLE HG3 H 1 1.106 0.003 . 2 . . . . A 4 NLE HG3 . 30642 1 29 . 1 . 1 4 4 NLE QD H 1 1.202 0.002 . 1 . . . . A 4 NLE QD . 30642 1 30 . 1 . 1 4 4 NLE QE H 1 0.804 0.001 . 1 . . . . A 4 NLE QE . 30642 1 31 . 1 . 1 5 5 CYS H H 1 9.110 0.000 . 1 . . . . A 5 CYS H . 30642 1 32 . 1 . 1 5 5 CYS HA H 1 4.580 0.001 . 1 . . . . A 5 CYS HA . 30642 1 33 . 1 . 1 5 5 CYS HB2 H 1 3.425 0.000 . 2 . . . . A 5 CYS HB2 . 30642 1 34 . 1 . 1 5 5 CYS HB3 H 1 2.901 0.000 . 2 . . . . A 5 CYS HB3 . 30642 1 35 . 1 . 1 6 6 THR HA H 1 4.507 0.001 . 1 . . . . A 6 THR HA . 30642 1 36 . 1 . 1 6 6 THR HB H 1 4.675 0.000 . 1 . . . . A 6 THR HB . 30642 1 37 . 1 . 1 6 6 THR HG21 H 1 1.276 0.000 . 1 . . . . A 6 THR HG21 . 30642 1 38 . 1 . 1 6 6 THR HG22 H 1 1.276 0.000 . 1 . . . . A 6 THR HG22 . 30642 1 39 . 1 . 1 6 6 THR HG23 H 1 1.276 0.000 . 1 . . . . A 6 THR HG23 . 30642 1 40 . 1 . 1 7 7 TRP H H 1 8.851 0.001 . 1 . . . . A 7 TRP H . 30642 1 41 . 1 . 1 7 7 TRP HA H 1 4.038 0.001 . 1 . . . . A 7 TRP HA . 30642 1 42 . 1 . 1 7 7 TRP HB2 H 1 2.786 0.001 . 2 . . . . A 7 TRP HB2 . 30642 1 43 . 1 . 1 7 7 TRP HB3 H 1 2.610 0.002 . 2 . . . . A 7 TRP HB3 . 30642 1 44 . 1 . 1 7 7 TRP HD1 H 1 6.837 0.000 . 1 . . . . A 7 TRP HD1 . 30642 1 45 . 1 . 1 7 7 TRP HE1 H 1 10.028 0.000 . 1 . . . . A 7 TRP HE1 . 30642 1 46 . 1 . 1 7 7 TRP HE3 H 1 7.393 0.000 . 1 . . . . A 7 TRP HE3 . 30642 1 47 . 1 . 1 7 7 TRP HZ2 H 1 7.457 0.000 . 1 . . . . A 7 TRP HZ2 . 30642 1 48 . 1 . 1 7 7 TRP HZ3 H 1 7.080 0.000 . 1 . . . . A 7 TRP HZ3 . 30642 1 49 . 1 . 1 7 7 TRP HH2 H 1 7.148 0.000 . 1 . . . . A 7 TRP HH2 . 30642 1 50 . 1 . 1 8 8 AIB H H 1 8.225 0.001 . 1 . . . . A 8 AIB H . 30642 1 51 . 1 . 1 8 8 AIB QB1 H 1 1.106 0.000 . 2 . . . . A 8 AIB QB1 . 30642 1 52 . 1 . 1 8 8 AIB QB2 H 1 1.375 0.000 . 2 . . . . A 8 AIB QB2 . 30642 1 53 . 1 . 1 9 9 GLY H H 1 8.134 0.000 . 1 . . . . A 9 GLY H . 30642 1 54 . 1 . 1 9 9 GLY HA2 H 1 4.011 0.000 . 2 . . . . A 9 GLY HA2 . 30642 1 55 . 1 . 1 9 9 GLY HA3 H 1 3.758 0.002 . 2 . . . . A 9 GLY HA3 . 30642 1 56 . 1 . 1 10 10 CYS H H 1 8.132 0.000 . 1 . . . . A 10 CYS H . 30642 1 57 . 1 . 1 10 10 CYS HA H 1 4.418 0.001 . 1 . . . . A 10 CYS HA . 30642 1 58 . 1 . 1 10 10 CYS HB2 H 1 3.263 0.001 . 2 . . . . A 10 CYS HB2 . 30642 1 59 . 1 . 1 10 10 CYS HB3 H 1 3.170 0.002 . 2 . . . . A 10 CYS HB3 . 30642 1 60 . 1 . 1 11 11 GLY H H 1 8.452 0.001 . 1 . . . . A 11 GLY H . 30642 1 61 . 1 . 1 11 11 GLY HA2 H 1 4.016 0.002 . 2 . . . . A 11 GLY HA2 . 30642 1 62 . 1 . 1 11 11 GLY HA3 H 1 3.877 0.003 . 2 . . . . A 11 GLY HA3 . 30642 1 63 . 1 . 1 12 12 LYS H H 1 8.078 0.000 . 1 . . . . A 12 LYS H . 30642 1 64 . 1 . 1 12 12 LYS HA H 1 4.000 0.001 . 1 . . . . A 12 LYS HA . 30642 1 65 . 1 . 1 12 12 LYS HB2 H 1 1.417 0.002 . 1 . . . . A 12 LYS HB2 . 30642 1 66 . 1 . 1 12 12 LYS HB3 H 1 1.417 0.002 . 1 . . . . A 12 LYS HB3 . 30642 1 67 . 1 . 1 12 12 LYS HG2 H 1 1.329 0.001 . 2 . . . . A 12 LYS HG2 . 30642 1 68 . 1 . 1 12 12 LYS HG3 H 1 1.251 0.000 . 2 . . . . A 12 LYS HG3 . 30642 1 69 . 1 . 1 12 12 LYS HD2 H 1 1.490 0.002 . 1 . . . . A 12 LYS HD2 . 30642 1 70 . 1 . 1 12 12 LYS HD3 H 1 1.490 0.002 . 1 . . . . A 12 LYS HD3 . 30642 1 71 . 1 . 1 12 12 LYS HE2 H 1 3.003 0.000 . 1 . . . . A 12 LYS HE2 . 30642 1 72 . 1 . 1 12 12 LYS HE3 H 1 3.003 0.000 . 1 . . . . A 12 LYS HE3 . 30642 1 73 . 1 . 1 13 13 ARG H H 1 7.817 0.002 . 1 . . . . A 13 ARG H . 30642 1 74 . 1 . 1 13 13 ARG HA H 1 5.064 0.001 . 1 . . . . A 13 ARG HA . 30642 1 75 . 1 . 1 13 13 ARG HB2 H 1 1.499 0.001 . 1 . . . . A 13 ARG HB2 . 30642 1 76 . 1 . 1 13 13 ARG HB3 H 1 1.499 0.001 . 1 . . . . A 13 ARG HB3 . 30642 1 77 . 1 . 1 13 13 ARG HG2 H 1 1.648 0.002 . 2 . . . . A 13 ARG HG2 . 30642 1 78 . 1 . 1 13 13 ARG HG3 H 1 1.442 0.003 . 2 . . . . A 13 ARG HG3 . 30642 1 79 . 1 . 1 13 13 ARG HD2 H 1 3.101 0.003 . 1 . . . . A 13 ARG HD2 . 30642 1 80 . 1 . 1 13 13 ARG HD3 H 1 3.101 0.003 . 1 . . . . A 13 ARG HD3 . 30642 1 81 . 1 . 1 13 13 ARG HE H 1 7.189 0.000 . 1 . . . . A 13 ARG HE . 30642 1 82 . 1 . 1 14 14 PHE H H 1 8.772 0.000 . 1 . . . . A 14 PHE H . 30642 1 83 . 1 . 1 14 14 PHE HA H 1 4.880 0.002 . 1 . . . . A 14 PHE HA . 30642 1 84 . 1 . 1 14 14 PHE HB2 H 1 3.593 0.001 . 2 . . . . A 14 PHE HB2 . 30642 1 85 . 1 . 1 14 14 PHE HB3 H 1 2.646 0.002 . 2 . . . . A 14 PHE HB3 . 30642 1 86 . 1 . 1 14 14 PHE HD1 H 1 7.198 0.001 . 1 . . . . A 14 PHE HD1 . 30642 1 87 . 1 . 1 14 14 PHE HD2 H 1 7.198 0.001 . 1 . . . . A 14 PHE HD2 . 30642 1 88 . 1 . 1 14 14 PHE HE1 H 1 6.898 0.000 . 1 . . . . A 14 PHE HE1 . 30642 1 89 . 1 . 1 14 14 PHE HE2 H 1 6.898 0.000 . 1 . . . . A 14 PHE HE2 . 30642 1 90 . 1 . 1 14 14 PHE HZ H 1 6.213 0.000 . 1 . . . . A 14 PHE HZ . 30642 1 91 . 1 . 1 15 15 THR H H 1 9.174 0.000 . 1 . . . . A 15 THR H . 30642 1 92 . 1 . 1 15 15 THR HA H 1 4.558 0.001 . 1 . . . . A 15 THR HA . 30642 1 93 . 1 . 1 15 15 THR HB H 1 4.466 0.001 . 1 . . . . A 15 THR HB . 30642 1 94 . 1 . 1 15 15 THR HG21 H 1 1.336 0.003 . 1 . . . . A 15 THR HG21 . 30642 1 95 . 1 . 1 15 15 THR HG22 H 1 1.336 0.003 . 1 . . . . A 15 THR HG22 . 30642 1 96 . 1 . 1 15 15 THR HG23 H 1 1.336 0.003 . 1 . . . . A 15 THR HG23 . 30642 1 97 . 1 . 1 16 16 ARG H H 1 7.745 0.002 . 1 . . . . A 16 ARG H . 30642 1 98 . 1 . 1 16 16 ARG HA H 1 4.717 0.001 . 1 . . . . A 16 ARG HA . 30642 1 99 . 1 . 1 16 16 ARG HB2 H 1 2.149 0.002 . 1 . . . . A 16 ARG HB2 . 30642 1 100 . 1 . 1 16 16 ARG HB3 H 1 2.149 0.002 . 1 . . . . A 16 ARG HB3 . 30642 1 101 . 1 . 1 16 16 ARG HG2 H 1 1.671 0.000 . 2 . . . . A 16 ARG HG2 . 30642 1 102 . 1 . 1 16 16 ARG HG3 H 1 1.642 0.000 . 2 . . . . A 16 ARG HG3 . 30642 1 103 . 1 . 1 16 16 ARG HD2 H 1 3.308 0.000 . 2 . . . . A 16 ARG HD2 . 30642 1 104 . 1 . 1 16 16 ARG HD3 H 1 3.260 0.002 . 2 . . . . A 16 ARG HD3 . 30642 1 105 . 1 . 1 17 17 SER H H 1 8.520 0.001 . 1 . . . . A 17 SER H . 30642 1 106 . 1 . 1 17 17 SER HA H 1 3.090 0.001 . 1 . . . . A 17 SER HA . 30642 1 107 . 1 . 1 17 17 SER HB2 H 1 3.510 0.001 . 2 . . . . A 17 SER HB2 . 30642 1 108 . 1 . 1 17 17 SER HB3 H 1 3.389 0.003 . 2 . . . . A 17 SER HB3 . 30642 1 109 . 1 . 1 18 18 ASP H H 1 8.719 0.001 . 1 . . . . A 18 ASP H . 30642 1 110 . 1 . 1 18 18 ASP HA H 1 4.204 0.003 . 1 . . . . A 18 ASP HA . 30642 1 111 . 1 . 1 18 18 ASP HB2 H 1 2.668 0.005 . 2 . . . . A 18 ASP HB2 . 30642 1 112 . 1 . 1 18 18 ASP HB3 H 1 2.592 0.000 . 2 . . . . A 18 ASP HB3 . 30642 1 113 . 1 . 1 19 19 GLU H H 1 7.037 0.001 . 1 . . . . A 19 GLU H . 30642 1 114 . 1 . 1 19 19 GLU HA H 1 3.853 0.000 . 1 . . . . A 19 GLU HA . 30642 1 115 . 1 . 1 19 19 GLU HB2 H 1 2.305 0.001 . 2 . . . . A 19 GLU HB2 . 30642 1 116 . 1 . 1 19 19 GLU HB3 H 1 2.264 0.001 . 2 . . . . A 19 GLU HB3 . 30642 1 117 . 1 . 1 19 19 GLU HG2 H 1 2.081 0.003 . 1 . . . . A 19 GLU HG2 . 30642 1 118 . 1 . 1 19 19 GLU HG3 H 1 2.081 0.003 . 1 . . . . A 19 GLU HG3 . 30642 1 119 . 1 . 1 20 20 LEU H H 1 6.980 0.004 . 1 . . . . A 20 LEU H . 30642 1 120 . 1 . 1 20 20 LEU HA H 1 3.258 0.001 . 1 . . . . A 20 LEU HA . 30642 1 121 . 1 . 1 20 20 LEU HB2 H 1 1.998 0.000 . 2 . . . . A 20 LEU HB2 . 30642 1 122 . 1 . 1 20 20 LEU HB3 H 1 1.290 0.003 . 2 . . . . A 20 LEU HB3 . 30642 1 123 . 1 . 1 20 20 LEU HG H 1 1.546 0.000 . 1 . . . . A 20 LEU HG . 30642 1 124 . 1 . 1 20 20 LEU HD11 H 1 1.069 0.001 . 2 . . . . A 20 LEU HD11 . 30642 1 125 . 1 . 1 20 20 LEU HD12 H 1 1.069 0.001 . 2 . . . . A 20 LEU HD12 . 30642 1 126 . 1 . 1 20 20 LEU HD13 H 1 1.069 0.001 . 2 . . . . A 20 LEU HD13 . 30642 1 127 . 1 . 1 20 20 LEU HD21 H 1 1.095 0.001 . 2 . . . . A 20 LEU HD21 . 30642 1 128 . 1 . 1 20 20 LEU HD22 H 1 1.095 0.001 . 2 . . . . A 20 LEU HD22 . 30642 1 129 . 1 . 1 20 20 LEU HD23 H 1 1.095 0.001 . 2 . . . . A 20 LEU HD23 . 30642 1 130 . 1 . 1 21 21 GLN H H 1 8.150 0.000 . 1 . . . . A 21 GLN H . 30642 1 131 . 1 . 1 21 21 GLN HA H 1 3.863 0.002 . 1 . . . . A 21 GLN HA . 30642 1 132 . 1 . 1 21 21 GLN HB2 H 1 2.073 0.001 . 1 . . . . A 21 GLN HB2 . 30642 1 133 . 1 . 1 21 21 GLN HB3 H 1 2.073 0.001 . 1 . . . . A 21 GLN HB3 . 30642 1 134 . 1 . 1 21 21 GLN HG2 H 1 2.402 0.001 . 1 . . . . A 21 GLN HG2 . 30642 1 135 . 1 . 1 21 21 GLN HG3 H 1 2.402 0.001 . 1 . . . . A 21 GLN HG3 . 30642 1 136 . 1 . 1 22 22 ARG H H 1 7.675 0.004 . 1 . . . . A 22 ARG H . 30642 1 137 . 1 . 1 22 22 ARG HA H 1 3.896 0.001 . 1 . . . . A 22 ARG HA . 30642 1 138 . 1 . 1 22 22 ARG HB2 H 1 1.808 0.000 . 2 . . . . A 22 ARG HB2 . 30642 1 139 . 1 . 1 22 22 ARG HB3 H 1 1.760 0.000 . 2 . . . . A 22 ARG HB3 . 30642 1 140 . 1 . 1 22 22 ARG HG2 H 1 1.506 0.000 . 1 . . . . A 22 ARG HG2 . 30642 1 141 . 1 . 1 22 22 ARG HG3 H 1 1.506 0.000 . 1 . . . . A 22 ARG HG3 . 30642 1 142 . 1 . 1 22 22 ARG HD2 H 1 3.229 0.000 . 2 . . . . A 22 ARG HD2 . 30642 1 143 . 1 . 1 22 22 ARG HD3 H 1 3.132 0.000 . 2 . . . . A 22 ARG HD3 . 30642 1 144 . 1 . 1 23 23 HIS H H 1 7.692 0.001 . 1 . . . . A 23 HIS H . 30642 1 145 . 1 . 1 23 23 HIS HA H 1 4.232 0.001 . 1 . . . . A 23 HIS HA . 30642 1 146 . 1 . 1 23 23 HIS HB2 H 1 3.013 0.002 . 2 . . . . A 23 HIS HB2 . 30642 1 147 . 1 . 1 23 23 HIS HB3 H 1 2.866 0.002 . 2 . . . . A 23 HIS HB3 . 30642 1 148 . 1 . 1 23 23 HIS HD2 H 1 7.067 0.001 . 1 . . . . A 23 HIS HD2 . 30642 1 149 . 1 . 1 23 23 HIS HE1 H 1 7.901 0.001 . 1 . . . . A 23 HIS HE1 . 30642 1 150 . 1 . 1 24 24 LYS H H 1 8.746 0.000 . 1 . . . . A 24 LYS H . 30642 1 151 . 1 . 1 24 24 LYS HA H 1 3.628 0.001 . 1 . . . . A 24 LYS HA . 30642 1 152 . 1 . 1 24 24 LYS HB2 H 1 1.963 0.000 . 1 . . . . A 24 LYS HB2 . 30642 1 153 . 1 . 1 24 24 LYS HB3 H 1 1.963 0.000 . 1 . . . . A 24 LYS HB3 . 30642 1 154 . 1 . 1 24 24 LYS HG2 H 1 1.846 0.000 . 1 . . . . A 24 LYS HG2 . 30642 1 155 . 1 . 1 24 24 LYS HG3 H 1 1.846 0.000 . 1 . . . . A 24 LYS HG3 . 30642 1 156 . 1 . 1 24 24 LYS HD2 H 1 1.780 0.000 . 1 . . . . A 24 LYS HD2 . 30642 1 157 . 1 . 1 24 24 LYS HD3 H 1 1.780 0.000 . 1 . . . . A 24 LYS HD3 . 30642 1 158 . 1 . 1 24 24 LYS HE2 H 1 3.170 0.000 . 2 . . . . A 24 LYS HE2 . 30642 1 159 . 1 . 1 24 24 LYS HE3 H 1 3.093 0.000 . 2 . . . . A 24 LYS HE3 . 30642 1 160 . 1 . 1 25 25 ARG H H 1 7.044 0.002 . 1 . . . . A 25 ARG H . 30642 1 161 . 1 . 1 25 25 ARG HA H 1 4.127 0.002 . 1 . . . . A 25 ARG HA . 30642 1 162 . 1 . 1 25 25 ARG HB2 H 1 1.794 0.000 . 1 . . . . A 25 ARG HB2 . 30642 1 163 . 1 . 1 25 25 ARG HB3 H 1 1.794 0.000 . 1 . . . . A 25 ARG HB3 . 30642 1 164 . 1 . 1 25 25 ARG HG2 H 1 1.891 0.006 . 2 . . . . A 25 ARG HG2 . 30642 1 165 . 1 . 1 25 25 ARG HG3 H 1 1.635 0.001 . 2 . . . . A 25 ARG HG3 . 30642 1 166 . 1 . 1 25 25 ARG HD2 H 1 3.163 0.001 . 1 . . . . A 25 ARG HD2 . 30642 1 167 . 1 . 1 25 25 ARG HD3 H 1 3.163 0.001 . 1 . . . . A 25 ARG HD3 . 30642 1 168 . 1 . 1 25 25 ARG HE H 1 7.235 0.000 . 1 . . . . A 25 ARG HE . 30642 1 169 . 1 . 1 26 26 THR H H 1 7.670 0.002 . 1 . . . . A 26 THR H . 30642 1 170 . 1 . 1 26 26 THR HA H 1 4.022 0.000 . 1 . . . . A 26 THR HA . 30642 1 171 . 1 . 1 26 26 THR HB H 1 3.927 0.000 . 1 . . . . A 26 THR HB . 30642 1 172 . 1 . 1 26 26 THR HG21 H 1 1.109 0.001 . 1 . . . . A 26 THR HG21 . 30642 1 173 . 1 . 1 26 26 THR HG22 H 1 1.109 0.001 . 1 . . . . A 26 THR HG22 . 30642 1 174 . 1 . 1 26 26 THR HG23 H 1 1.109 0.001 . 1 . . . . A 26 THR HG23 . 30642 1 175 . 1 . 1 27 27 HIS H H 1 6.872 0.000 . 1 . . . . A 27 HIS H . 30642 1 176 . 1 . 1 27 27 HIS HA H 1 4.262 0.001 . 1 . . . . A 27 HIS HA . 30642 1 177 . 1 . 1 27 27 HIS HB2 H 1 2.120 0.001 . 2 . . . . A 27 HIS HB2 . 30642 1 178 . 1 . 1 27 27 HIS HB3 H 1 0.966 0.002 . 2 . . . . A 27 HIS HB3 . 30642 1 179 . 1 . 1 27 27 HIS HD2 H 1 6.227 0.001 . 1 . . . . A 27 HIS HD2 . 30642 1 180 . 1 . 1 27 27 HIS HE1 H 1 7.950 0.000 . 1 . . . . A 27 HIS HE1 . 30642 1 181 . 1 . 1 28 28 THR H H 1 7.459 0.000 . 1 . . . . A 28 THR H . 30642 1 182 . 1 . 1 28 28 THR HA H 1 4.248 0.000 . 1 . . . . A 28 THR HA . 30642 1 183 . 1 . 1 28 28 THR HB H 1 4.301 0.003 . 1 . . . . A 28 THR HB . 30642 1 184 . 1 . 1 28 28 THR HG21 H 1 1.168 0.000 . 1 . . . . A 28 THR HG21 . 30642 1 185 . 1 . 1 28 28 THR HG22 H 1 1.168 0.000 . 1 . . . . A 28 THR HG22 . 30642 1 186 . 1 . 1 28 28 THR HG23 H 1 1.168 0.000 . 1 . . . . A 28 THR HG23 . 30642 1 187 . 1 . 1 29 29 GLY H H 1 8.167 0.000 . 1 . . . . A 29 GLY H . 30642 1 188 . 1 . 1 29 29 GLY HA2 H 1 4.057 0.001 . 2 . . . . A 29 GLY HA2 . 30642 1 189 . 1 . 1 29 29 GLY HA3 H 1 3.962 0.002 . 2 . . . . A 29 GLY HA3 . 30642 1 190 . 1 . 1 30 30 GLU H H 1 8.177 0.000 . 1 . . . . A 30 GLU H . 30642 1 191 . 1 . 1 30 30 GLU HA H 1 4.248 0.001 . 1 . . . . A 30 GLU HA . 30642 1 192 . 1 . 1 30 30 GLU HB2 H 1 2.047 0.003 . 2 . . . . A 30 GLU HB2 . 30642 1 193 . 1 . 1 30 30 GLU HB3 H 1 1.937 0.001 . 2 . . . . A 30 GLU HB3 . 30642 1 194 . 1 . 1 30 30 GLU HG2 H 1 2.257 0.003 . 1 . . . . A 30 GLU HG2 . 30642 1 195 . 1 . 1 30 30 GLU HG3 H 1 2.257 0.003 . 1 . . . . A 30 GLU HG3 . 30642 1 196 . 1 . 1 31 31 LYS H H 1 8.431 0.001 . 1 . . . . A 31 LYS H . 30642 1 197 . 1 . 1 31 31 LYS HA H 1 4.253 0.001 . 1 . . . . A 31 LYS HA . 30642 1 198 . 1 . 1 31 31 LYS HB2 H 1 1.852 0.001 . 2 . . . . A 31 LYS HB2 . 30642 1 199 . 1 . 1 31 31 LYS HB3 H 1 1.768 0.001 . 2 . . . . A 31 LYS HB3 . 30642 1 200 . 1 . 1 31 31 LYS HG2 H 1 1.471 0.001 . 2 . . . . A 31 LYS HG2 . 30642 1 201 . 1 . 1 31 31 LYS HG3 H 1 1.424 0.003 . 2 . . . . A 31 LYS HG3 . 30642 1 202 . 1 . 1 31 31 LYS HD2 H 1 1.675 0.001 . 1 . . . . A 31 LYS HD2 . 30642 1 203 . 1 . 1 31 31 LYS HD3 H 1 1.675 0.001 . 1 . . . . A 31 LYS HD3 . 30642 1 204 . 1 . 1 31 31 LYS HE2 H 1 2.995 0.000 . 1 . . . . A 31 LYS HE2 . 30642 1 205 . 1 . 1 31 31 LYS HE3 H 1 2.995 0.000 . 1 . . . . A 31 LYS HE3 . 30642 1 206 . 1 . 1 32 32 NH2 HN1 H 1 7.083 0.000 . 2 . . . . A 32 NH2 HN1 . 30642 1 207 . 1 . 1 32 32 NH2 HN2 H 1 7.544 0.000 . 2 . . . . A 32 NH2 HN2 . 30642 1 stop_ save_