data_53214 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53214 _Entry.Title ; NMR structure and zinc-induced folding of the eponymous novel zinc finger from the ZC4H2 protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-06-04 _Entry.Accession_date 2025-06-04 _Entry.Last_release_date 2025-06-04 _Entry.Original_release_date 2025-06-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _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_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 Andrei Alexandrescu . T. . 0000-0002-8425-9276 53214 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53214 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 77 53214 '15N chemical shifts' 25 53214 '1H chemical shifts' 186 53214 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 . . 2025-07-31 . original BMRB . 53214 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53214 _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 ; NMR structure and zinc-induced folding of the eponymous novel zinc finger from the ZC4H2 protein ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev Biomolecules _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _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 Rilee Harris . E. . . 53214 1 2 Antonio Rua . J. . . 53214 1 3 Andrei Alexandrescu . T. . . 53214 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53214 _Assembly.ID 1 _Assembly.Name ZC4H2-ZL-Zn2+ _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds yes _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 ZC4H2-ZL 1 $entity_1 . . yes native no no . . . 53214 1 2 Zn2+ 2 $entity_ZN . . no native no no . . . 53214 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 'metal coordination' single . 1 . 1 CYS 5 5 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 53214 1 2 'metal coordination' single . 1 . 1 CYS 8 8 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 53214 1 3 'metal coordination' single . 1 . 1 CYS 19 19 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 53214 1 4 'metal coordination' single . 1 . 1 CYS 22 22 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 53214 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID unknown 53214 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53214 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKACLSCHQQIHRNAPICPL CKAKSRS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; N-terminus is blocked by acetyl group (Ac-); C-terminus is blocked by amide group (-NH2); Peptide was synthesized this way so as to not introduce charges at the N-term (+) and C-term (-) of the domain, and therefore better represent the domain in the full-length protein. ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment ZL _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3083.72 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Formula weight includes N-acetyl and C-amide blocking groups' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UniProt Q9NQZ6 . 'ZC4H2 (human)' . . . . . . . . . . . . . . 53214 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID unknown 53214 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 0 ACE . 53214 1 2 1 MET . 53214 1 3 2 LYS . 53214 1 4 3 ALA . 53214 1 5 4 CYS . 53214 1 6 5 LEU . 53214 1 7 6 SER . 53214 1 8 7 CYS . 53214 1 9 8 HIS . 53214 1 10 9 GLN . 53214 1 11 10 GLN . 53214 1 12 11 ILE . 53214 1 13 12 HIS . 53214 1 14 13 ARG . 53214 1 15 14 ASN . 53214 1 16 15 ALA . 53214 1 17 16 PRO . 53214 1 18 17 ILE . 53214 1 19 18 CYS . 53214 1 20 19 PRO . 53214 1 21 20 LEU . 53214 1 22 21 CYS . 53214 1 23 22 LYS . 53214 1 24 23 ALA . 53214 1 25 24 LYS . 53214 1 26 25 SER . 53214 1 27 26 ARG . 53214 1 28 27 SER . 53214 1 29 28 NH2 . 53214 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 . ACE 1 1 53214 1 . MET 2 2 53214 1 . LYS 3 3 53214 1 . ALA 4 4 53214 1 . CYS 5 5 53214 1 . LEU 6 6 53214 1 . SER 7 7 53214 1 . CYS 8 8 53214 1 . HIS 9 9 53214 1 . GLN 10 10 53214 1 . GLN 11 11 53214 1 . ILE 12 12 53214 1 . HIS 13 13 53214 1 . ARG 14 14 53214 1 . ASN 15 15 53214 1 . ALA 16 16 53214 1 . PRO 17 17 53214 1 . ILE 18 18 53214 1 . CYS 19 19 53214 1 . PRO 20 20 53214 1 . LEU 21 21 53214 1 . CYS 22 22 53214 1 . LYS 23 23 53214 1 . ALA 24 24 53214 1 . LYS 25 25 53214 1 . SER 26 26 53214 1 . ARG 27 27 53214 1 . SER 28 28 53214 1 . NH2 29 29 53214 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 53214 _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 53214 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 53214 2 ZN 'Three letter code' 53214 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 53214 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53214 _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 . . . . . . . . . . . . . 53214 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53214 _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 . 'obtained from a vendor' . . . . . . . . . . . . . . . 'solid-phase custom peptide chemical synthesis by Biomatik (96.8% pure)' 53214 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 53214 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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 no _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 53214 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 53214 ZN [Zn++] SMILES CACTVS 3.341 53214 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 53214 ZN [Zn+2] SMILES ACDLabs 10.04 53214 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 53214 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53214 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 53214 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 53214 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 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 53214 ZN stop_ save_ save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 53214 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _Chem_comp.Mon_nstd_flag no _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 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _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 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 CC=O SMILES CACTVS 3.341 53214 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 53214 ACE CC=O SMILES_CANONICAL CACTVS 3.341 53214 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53214 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 53214 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 53214 ACE O=CC SMILES ACDLabs 10.04 53214 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 53214 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 53214 ACE 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 C C C C . C . . N 0 . . . 1 N N . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 53214 ACE O O O O . O . . N 0 . . . 1 N N . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 53214 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 53214 ACE H H H H . H . . N 0 . . . 1 N N . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 53214 ACE H1 H1 H1 1H . H . . N 0 . . . 1 N N . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 53214 ACE H2 H2 H2 2H . H . . N 0 . . . 1 N N . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 53214 ACE H3 H3 H3 3H . H . . N 0 . . . 1 N N . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 53214 ACE 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 C O N N 1 . 53214 ACE 2 . SING C CH3 N N 2 . 53214 ACE 3 . SING C H N N 3 . 53214 ACE 4 . SING CH3 H1 N N 4 . 53214 ACE 5 . SING CH3 H2 N N 5 . 53214 ACE 6 . SING CH3 H3 N N 6 . 53214 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 53214 _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 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _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 no _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 53214 NH2 N SMILES ACDLabs 10.04 53214 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 53214 NH2 [NH2] SMILES CACTVS 3.341 53214 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 53214 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 53214 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53214 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 53214 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 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 53214 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 53214 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 53214 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 N N 1 . 53214 NH2 2 . SING N HN2 N N 2 . 53214 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53214 _Sample.ID 1 _Sample.Name H2O _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 ZC4H2-ZL 'natural abundance' . . 1 $entity_1 . . 1.6 . . mM . . . . 53214 1 2 zinc 'natural abundance' . . 2 $entity_ZN . . 1.6 . . mM . . . . 53214 1 3 H2O 'natural abundance' . . . . . . 55 . . M . . . . 53214 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 53214 _Sample.ID 2 _Sample.Name D2O _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% 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 ZC4H2-ZL 'natural abundance' . . 1 $entity_1 . . 0.9 . . mM . . . . 53214 2 2 zinc 'natural abundance' . . 2 $entity_ZN . . 0.9 . . mM . . . . 53214 2 3 D2O 'natural abundance' . . . . . . 55 . . M . . . . 53214 2 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 53214 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'H2O experiments' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 6.0 . pH 53214 1 pressure 1 . atm 53214 1 temperature 10 . K 53214 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 53214 _Sample_condition_list.ID 2 _Sample_condition_list.Name 'D2O experiments' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.9 . pH 53214 2 pressure 1 . atm 53214 2 temperature 10 . K 53214 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53214 _Software.ID 1 _Software.Type . _Software.Name 'CcpNMR Analysis' _Software.Version 2.5.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53214 1 'data analysis' . 53214 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53214 _Software.ID 2 _Software.Type . _Software.Name iNMR _Software.Version 6.3.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53214 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53214 _Software.ID 3 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.1 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53214 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 53214 _Software.ID 4 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version 3.8 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure solution' . 53214 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 53214 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'UConn Health 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 53214 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'UConn Health 600' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53214 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _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 . . . . . . . . . . . . . . . . '70 ms mix time' 53214 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . '150 ms mix time' 53214 1 3 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53214 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . '70 ms mix time' 53214 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . '50 ms mix time' 53214 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 'multiplicity-edited Chsqc' 53214 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 53214 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Zn-bound ZC4H2-ZL' _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 carbon' . . . . ppm 0 internal direct 1 . . . . . 53214 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 53214 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect . . . . . . 53214 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 53214 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Zn-bound ZC4H2-ZL' _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' . . . 53214 1 2 '2D 1H-1H NOESY' . . . 53214 1 3 '2D 1H-15N HSQC' . . . 53214 1 4 '2D 1H-1H TOCSY' . . . 53214 1 5 '2D 1H-1H NOESY' . . . 53214 1 6 '2D 1H-13C HSQC' . . . 53214 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 53214 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 2 2 MET H H 1 8.550 0.003 . 1 . . . . . 1 MET H . 53214 1 2 . 1 . 1 2 2 MET HA H 1 5.230 0.002 . 1 . . . . . 1 MET HA . 53214 1 3 . 1 . 1 2 2 MET HB2 H 1 1.969 0.017 . 2 . . . . . 1 MET HB2 . 53214 1 4 . 1 . 1 2 2 MET HB3 H 1 1.868 0.016 . 2 . . . . . 1 MET HB3 . 53214 1 5 . 1 . 1 2 2 MET HG2 H 1 2.514 0.023 . 2 . . . . . 1 MET HG2 . 53214 1 6 . 1 . 1 2 2 MET HG3 H 1 2.292 0.016 . 2 . . . . . 1 MET HG3 . 53214 1 7 . 1 . 1 2 2 MET HE1 H 1 2.085 0.000 . 1 . . . . . 1 MET HE1 . 53214 1 8 . 1 . 1 2 2 MET HE2 H 1 2.085 0.000 . 1 . . . . . 1 MET HE2 . 53214 1 9 . 1 . 1 2 2 MET HE3 H 1 2.085 0.000 . 1 . . . . . 1 MET HE3 . 53214 1 10 . 1 . 1 2 2 MET CA C 13 53.669 0.000 . 1 . . . . . 1 MET CA . 53214 1 11 . 1 . 1 2 2 MET CB C 13 33.012 0.020 . 1 . . . . . 1 MET CB . 53214 1 12 . 1 . 1 2 2 MET CG C 13 32.276 0.020 . 1 . . . . . 1 MET CG . 53214 1 13 . 1 . 1 2 2 MET CE C 13 17.087 0.000 . 1 . . . . . 1 MET CE . 53214 1 14 . 1 . 1 2 2 MET N N 15 125.791 0.000 . 1 . . . . . 1 MET N . 53214 1 15 . 1 . 1 3 3 LYS H H 1 9.394 0.005 . 1 . . . . . 2 LYS H . 53214 1 16 . 1 . 1 3 3 LYS HA H 1 4.613 0.004 . 1 . . . . . 2 LYS HA . 53214 1 17 . 1 . 1 3 3 LYS HB2 H 1 1.818 0.022 . 2 . . . . . 2 LYS HB2 . 53214 1 18 . 1 . 1 3 3 LYS HB3 H 1 1.565 0.002 . 2 . . . . . 2 LYS HB3 . 53214 1 19 . 1 . 1 3 3 LYS HG2 H 1 1.405 0.020 . 2 . . . . . 2 LYS HG2 . 53214 1 20 . 1 . 1 3 3 LYS HG3 H 1 1.034 0.012 . 2 . . . . . 2 LYS HG3 . 53214 1 21 . 1 . 1 3 3 LYS HD2 H 1 1.682 0.008 . 2 . . . . . 2 LYS HD2 . 53214 1 22 . 1 . 1 3 3 LYS HD3 H 1 1.416 0.026 . 2 . . . . . 2 LYS HD3 . 53214 1 23 . 1 . 1 3 3 LYS HE2 H 1 2.931 0.051 . 2 . . . . . 2 LYS HE2 . 53214 1 24 . 1 . 1 3 3 LYS HE3 H 1 2.931 0.051 . 2 . . . . . 2 LYS HE3 . 53214 1 25 . 1 . 1 3 3 LYS CA C 13 57.189 0.000 . 1 . . . . . 2 LYS CA . 53214 1 26 . 1 . 1 3 3 LYS CB C 13 33.086 0.000 . 1 . . . . . 2 LYS CB . 53214 1 27 . 1 . 1 3 3 LYS CG C 13 25.338 0.000 . 1 . . . . . 2 LYS CG . 53214 1 28 . 1 . 1 3 3 LYS CD C 13 29.179 0.011 . 1 . . . . . 2 LYS CD . 53214 1 29 . 1 . 1 3 3 LYS CE C 13 41.973 0.000 . 1 . . . . . 2 LYS CE . 53214 1 30 . 1 . 1 4 4 ALA H H 1 8.267 0.006 . 1 . . . . . 3 ALA H . 53214 1 31 . 1 . 1 4 4 ALA HA H 1 4.421 0.006 . 1 . . . . . 3 ALA HA . 53214 1 32 . 1 . 1 4 4 ALA HB1 H 1 1.058 0.011 . 1 . . . . . 3 ALA HB1 . 53214 1 33 . 1 . 1 4 4 ALA HB2 H 1 1.058 0.011 . 1 . . . . . 3 ALA HB2 . 53214 1 34 . 1 . 1 4 4 ALA HB3 H 1 1.058 0.011 . 1 . . . . . 3 ALA HB3 . 53214 1 35 . 1 . 1 4 4 ALA CA C 13 50.868 0.000 . 1 . . . . . 3 ALA CA . 53214 1 36 . 1 . 1 4 4 ALA CB C 13 19.257 0.000 . 1 . . . . . 3 ALA CB . 53214 1 37 . 1 . 1 4 4 ALA N N 15 121.459 0.000 . 1 . . . . . 3 ALA N . 53214 1 38 . 1 . 1 5 5 CYS H H 1 8.889 0.003 . 1 . . . . . 4 CYS H . 53214 1 39 . 1 . 1 5 5 CYS HA H 1 4.084 0.008 . 1 . . . . . 4 CYS HA . 53214 1 40 . 1 . 1 5 5 CYS HB2 H 1 3.174 0.003 . 2 . . . . . 4 CYS HB2 . 53214 1 41 . 1 . 1 5 5 CYS HB3 H 1 2.870 0.016 . 2 . . . . . 4 CYS HB3 . 53214 1 42 . 1 . 1 5 5 CYS CA C 13 57.129 0.000 . 1 . . . . . 4 CYS CA . 53214 1 43 . 1 . 1 5 5 CYS CB C 13 28.008 0.000 . 1 . . . . . 4 CYS CB . 53214 1 44 . 1 . 1 5 5 CYS N N 15 126.223 0.000 . 1 . . . . . 4 CYS N . 53214 1 45 . 1 . 1 6 6 LEU H H 1 8.673 0.021 . 1 . . . . . 5 LEU H . 53214 1 46 . 1 . 1 6 6 LEU HA H 1 4.015 0.000 . 1 . . . . . 5 LEU HA . 53214 1 47 . 1 . 1 6 6 LEU HB2 H 1 1.752 0.016 . 2 . . . . . 5 LEU HB2 . 53214 1 48 . 1 . 1 6 6 LEU HB3 H 1 1.700 0.023 . 2 . . . . . 5 LEU HB3 . 53214 1 49 . 1 . 1 6 6 LEU HG H 1 1.556 0.026 . 1 . . . . . 5 LEU HG . 53214 1 50 . 1 . 1 6 6 LEU HD11 H 1 0.929 0.024 . 2 . . . . . 5 LEU HD11 . 53214 1 51 . 1 . 1 6 6 LEU HD12 H 1 0.929 0.024 . 2 . . . . . 5 LEU HD12 . 53214 1 52 . 1 . 1 6 6 LEU HD13 H 1 0.929 0.024 . 2 . . . . . 5 LEU HD13 . 53214 1 53 . 1 . 1 6 6 LEU HD21 H 1 0.858 0.025 . 2 . . . . . 5 LEU HD21 . 53214 1 54 . 1 . 1 6 6 LEU HD22 H 1 0.858 0.025 . 2 . . . . . 5 LEU HD22 . 53214 1 55 . 1 . 1 6 6 LEU HD23 H 1 0.858 0.025 . 2 . . . . . 5 LEU HD23 . 53214 1 56 . 1 . 1 6 6 LEU CB C 13 41.935 0.011 . 1 . . . . . 5 LEU CB . 53214 1 57 . 1 . 1 6 6 LEU CG C 13 25.485 0.000 . 1 . . . . . 5 LEU CG . 53214 1 58 . 1 . 1 6 6 LEU CD1 C 13 25.186 0.000 . 2 . . . . . 5 LEU CD1 . 53214 1 59 . 1 . 1 6 6 LEU CD2 C 13 23.194 0.000 . 2 . . . . . 5 LEU CD2 . 53214 1 60 . 1 . 1 6 6 LEU N N 15 127.368 0.000 . 1 . . . . . 5 LEU N . 53214 1 61 . 1 . 1 7 7 SER H H 1 8.959 0.004 . 1 . . . . . 6 SER H . 53214 1 62 . 1 . 1 7 7 SER HA H 1 4.412 0.009 . 1 . . . . . 6 SER HA . 53214 1 63 . 1 . 1 7 7 SER HB2 H 1 3.548 0.005 . 2 . . . . . 6 SER HB2 . 53214 1 64 . 1 . 1 7 7 SER HB3 H 1 3.634 0.000 . 2 . . . . . 6 SER HB3 . 53214 1 65 . 1 . 1 7 7 SER CB C 13 65.184 0.008 . 1 . . . . . 6 SER CB . 53214 1 66 . 1 . 1 7 7 SER N N 15 115.777 0.000 . 1 . . . . . 6 SER N . 53214 1 67 . 1 . 1 8 8 CYS H H 1 9.287 0.003 . 1 . . . . . 7 CYS H . 53214 1 68 . 1 . 1 8 8 CYS HA H 1 4.722 0.003 . 1 . . . . . 7 CYS HA . 53214 1 69 . 1 . 1 8 8 CYS HB2 H 1 3.145 0.036 . 2 . . . . . 7 CYS HB2 . 53214 1 70 . 1 . 1 8 8 CYS HB3 H 1 2.468 0.021 . 2 . . . . . 7 CYS HB3 . 53214 1 71 . 1 . 1 8 8 CYS CA C 13 52.476 0.000 . 1 . . . . . 7 CYS CA . 53214 1 72 . 1 . 1 8 8 CYS CB C 13 32.097 0.066 . 1 . . . . . 7 CYS CB . 53214 1 73 . 1 . 1 8 8 CYS N N 15 119.430 0.000 . 1 . . . . . 7 CYS N . 53214 1 74 . 1 . 1 9 9 HIS H H 1 7.523 0.010 . 1 . . . . . 8 HIS H . 53214 1 75 . 1 . 1 9 9 HIS HA H 1 4.533 0.008 . 1 . . . . . 8 HIS HA . 53214 1 76 . 1 . 1 9 9 HIS HB2 H 1 3.561 0.018 . 2 . . . . . 8 HIS HB2 . 53214 1 77 . 1 . 1 9 9 HIS HB3 H 1 3.402 0.018 . 2 . . . . . 8 HIS HB3 . 53214 1 78 . 1 . 1 9 9 HIS HD2 H 1 7.070 0.014 . 1 . . . . . 8 HIS HD2 . 53214 1 79 . 1 . 1 9 9 HIS HE1 H 1 8.430 0.030 . 1 . . . . . 8 HIS HE1 . 53214 1 80 . 1 . 1 9 9 HIS CA C 13 55.289 0.000 . 1 . . . . . 8 HIS CA . 53214 1 81 . 1 . 1 9 9 HIS CD2 C 13 119.656 0.000 . 1 . . . . . 8 HIS CD2 . 53214 1 82 . 1 . 1 9 9 HIS CE1 C 13 136.176 0.000 . 1 . . . . . 8 HIS CE1 . 53214 1 83 . 1 . 1 9 9 HIS N N 15 114.856 0.000 . 1 . . . . . 8 HIS N . 53214 1 84 . 1 . 1 10 10 GLN H H 1 8.054 0.002 . 1 . . . . . 9 GLN H . 53214 1 85 . 1 . 1 10 10 GLN HA H 1 4.435 0.020 . 1 . . . . . 9 GLN HA . 53214 1 86 . 1 . 1 10 10 GLN HB2 H 1 2.000 0.028 . 2 . . . . . 9 GLN HB2 . 53214 1 87 . 1 . 1 10 10 GLN HB3 H 1 2.000 0.028 . 2 . . . . . 9 GLN HB3 . 53214 1 88 . 1 . 1 10 10 GLN HG2 H 1 2.389 0.002 . 2 . . . . . 9 GLN HG2 . 53214 1 89 . 1 . 1 10 10 GLN HG3 H 1 2.293 0.005 . 2 . . . . . 9 GLN HG3 . 53214 1 90 . 1 . 1 10 10 GLN HE21 H 1 7.553 0.000 . 2 . . . . . 9 GLN HE21 . 53214 1 91 . 1 . 1 10 10 GLN HE22 H 1 6.940 0.000 . 2 . . . . . 9 GLN HE22 . 53214 1 92 . 1 . 1 10 10 GLN CA C 13 56.117 0.000 . 1 . . . . . 9 GLN CA . 53214 1 93 . 1 . 1 10 10 GLN CB C 13 29.979 0.000 . 1 . . . . . 9 GLN CB . 53214 1 94 . 1 . 1 10 10 GLN CG C 13 34.160 0.000 . 1 . . . . . 9 GLN CG . 53214 1 95 . 1 . 1 10 10 GLN NE2 N 15 112.408 0.031 . 1 . . . . . 9 GLN NE2 . 53214 1 96 . 1 . 1 11 11 GLN H H 1 8.537 0.010 . 1 . . . . . 10 GLN H . 53214 1 97 . 1 . 1 11 11 GLN HA H 1 4.423 0.017 . 1 . . . . . 10 GLN HA . 53214 1 98 . 1 . 1 11 11 GLN HB2 H 1 1.876 0.029 . 2 . . . . . 10 GLN HB2 . 53214 1 99 . 1 . 1 11 11 GLN HB3 H 1 1.763 0.028 . 2 . . . . . 10 GLN HB3 . 53214 1 100 . 1 . 1 11 11 GLN HG2 H 1 2.260 0.035 . 2 . . . . . 10 GLN HG2 . 53214 1 101 . 1 . 1 11 11 GLN HG3 H 1 2.438 0.000 . 2 . . . . . 10 GLN HG3 . 53214 1 102 . 1 . 1 11 11 GLN HE21 H 1 6.562 0.002 . 2 . . . . . 10 GLN HE21 . 53214 1 103 . 1 . 1 11 11 GLN HE22 H 1 7.701 0.010 . 2 . . . . . 10 GLN HE22 . 53214 1 104 . 1 . 1 11 11 GLN CA C 13 55.490 0.000 . 1 . . . . . 10 GLN CA . 53214 1 105 . 1 . 1 11 11 GLN CB C 13 30.735 0.034 . 1 . . . . . 10 GLN CB . 53214 1 106 . 1 . 1 11 11 GLN CG C 13 33.829 0.000 . 1 . . . . . 10 GLN CG . 53214 1 107 . 1 . 1 11 11 GLN N N 15 122.413 0.000 . 1 . . . . . 10 GLN N . 53214 1 108 . 1 . 1 11 11 GLN NE2 N 15 112.121 0.028 . 1 . . . . . 10 GLN NE2 . 53214 1 109 . 1 . 1 12 12 ILE H H 1 8.353 0.023 . 1 . . . . . 11 ILE H . 53214 1 110 . 1 . 1 12 12 ILE HA H 1 4.226 0.033 . 1 . . . . . 11 ILE HA . 53214 1 111 . 1 . 1 12 12 ILE HB H 1 1.600 0.006 . 1 . . . . . 11 ILE HB . 53214 1 112 . 1 . 1 12 12 ILE HG12 H 1 1.769 0.000 . 2 . . . . . 11 ILE HG12 . 53214 1 113 . 1 . 1 12 12 ILE HG13 H 1 1.520 0.000 . 2 . . . . . 11 ILE HG13 . 53214 1 114 . 1 . 1 12 12 ILE HG21 H 1 0.866 0.011 . 1 . . . . . 11 ILE HG21 . 53214 1 115 . 1 . 1 12 12 ILE HG22 H 1 0.866 0.011 . 1 . . . . . 11 ILE HG22 . 53214 1 116 . 1 . 1 12 12 ILE HG23 H 1 0.866 0.011 . 1 . . . . . 11 ILE HG23 . 53214 1 117 . 1 . 1 12 12 ILE HD11 H 1 0.953 0.015 . 1 . . . . . 11 ILE HD11 . 53214 1 118 . 1 . 1 12 12 ILE HD12 H 1 0.953 0.015 . 1 . . . . . 11 ILE HD12 . 53214 1 119 . 1 . 1 12 12 ILE HD13 H 1 0.953 0.015 . 1 . . . . . 11 ILE HD13 . 53214 1 120 . 1 . 1 12 12 ILE CA C 13 59.673 0.000 . 1 . . . . . 11 ILE CA . 53214 1 121 . 1 . 1 12 12 ILE CB C 13 41.811 0.000 . 1 . . . . . 11 ILE CB . 53214 1 122 . 1 . 1 12 12 ILE CG1 C 13 27.130 0.047 . 1 . . . . . 11 ILE CG1 . 53214 1 123 . 1 . 1 12 12 ILE CG2 C 13 17.695 0.000 . 1 . . . . . 11 ILE CG2 . 53214 1 124 . 1 . 1 12 12 ILE CD1 C 13 14.193 0.000 . 1 . . . . . 11 ILE CD1 . 53214 1 125 . 1 . 1 12 12 ILE N N 15 125.168 0.000 . 1 . . . . . 11 ILE N . 53214 1 126 . 1 . 1 13 13 HIS H H 1 8.586 0.023 . 1 . . . . . 12 HIS H . 53214 1 127 . 1 . 1 13 13 HIS HA H 1 4.656 0.006 . 1 . . . . . 12 HIS HA . 53214 1 128 . 1 . 1 13 13 HIS HB2 H 1 3.221 0.023 . 2 . . . . . 12 HIS HB2 . 53214 1 129 . 1 . 1 13 13 HIS HB3 H 1 3.095 0.016 . 2 . . . . . 12 HIS HB3 . 53214 1 130 . 1 . 1 13 13 HIS HD2 H 1 7.227 0.016 . 1 . . . . . 12 HIS HD2 . 53214 1 131 . 1 . 1 13 13 HIS HE1 H 1 8.044 0.024 . 1 . . . . . 12 HIS HE1 . 53214 1 132 . 1 . 1 13 13 HIS CA C 13 58.319 0.000 . 1 . . . . . 12 HIS CA . 53214 1 133 . 1 . 1 13 13 HIS CB C 13 30.096 0.019 . 1 . . . . . 12 HIS CB . 53214 1 134 . 1 . 1 13 13 HIS CD2 C 13 119.140 0.000 . 1 . . . . . 12 HIS CD2 . 53214 1 135 . 1 . 1 13 13 HIS CE1 C 13 137.495 0.000 . 1 . . . . . 12 HIS CE1 . 53214 1 136 . 1 . 1 13 13 HIS N N 15 119.140 0.000 . 1 . . . . . 12 HIS N . 53214 1 137 . 1 . 1 14 14 ARG H H 1 8.516 0.015 . 1 . . . . . 13 ARG H . 53214 1 138 . 1 . 1 14 14 ARG HA H 1 4.278 0.029 . 1 . . . . . 13 ARG HA . 53214 1 139 . 1 . 1 14 14 ARG HB2 H 1 1.735 0.003 . 2 . . . . . 13 ARG HB2 . 53214 1 140 . 1 . 1 14 14 ARG HB3 H 1 1.735 0.003 . 2 . . . . . 13 ARG HB3 . 53214 1 141 . 1 . 1 14 14 ARG HG2 H 1 1.534 0.006 . 2 . . . . . 13 ARG HG2 . 53214 1 142 . 1 . 1 14 14 ARG HG3 H 1 1.640 0.002 . 2 . . . . . 13 ARG HG3 . 53214 1 143 . 1 . 1 14 14 ARG HD2 H 1 3.105 0.011 . 2 . . . . . 13 ARG HD2 . 53214 1 144 . 1 . 1 14 14 ARG HD3 H 1 3.125 0.019 . 2 . . . . . 13 ARG HD3 . 53214 1 145 . 1 . 1 14 14 ARG CA C 13 53.161 0.000 . 1 . . . . . 13 ARG CA . 53214 1 146 . 1 . 1 14 14 ARG CD C 13 43.435 0.000 . 1 . . . . . 13 ARG CD . 53214 1 147 . 1 . 1 14 14 ARG N N 15 121.358 0.000 . 1 . . . . . 13 ARG N . 53214 1 148 . 1 . 1 15 15 ASN H H 1 8.641 0.009 . 1 . . . . . 14 ASN H . 53214 1 149 . 1 . 1 15 15 ASN HA H 1 4.611 0.014 . 1 . . . . . 14 ASN HA . 53214 1 150 . 1 . 1 15 15 ASN HB2 H 1 2.751 0.012 . 2 . . . . . 14 ASN HB2 . 53214 1 151 . 1 . 1 15 15 ASN HB3 H 1 2.652 0.022 . 2 . . . . . 14 ASN HB3 . 53214 1 152 . 1 . 1 15 15 ASN HD21 H 1 7.546 0.000 . 2 . . . . . 14 ASN HD21 . 53214 1 153 . 1 . 1 15 15 ASN HD22 H 1 6.994 0.000 . 2 . . . . . 14 ASN HD22 . 53214 1 154 . 1 . 1 15 15 ASN CA C 13 50.910 0.000 . 1 . . . . . 14 ASN CA . 53214 1 155 . 1 . 1 15 15 ASN CB C 13 38.793 0.000 . 1 . . . . . 14 ASN CB . 53214 1 156 . 1 . 1 15 15 ASN N N 15 128.302 0.000 . 1 . . . . . 14 ASN N . 53214 1 157 . 1 . 1 15 15 ASN ND2 N 15 114.432 0.031 . 1 . . . . . 14 ASN ND2 . 53214 1 158 . 1 . 1 16 16 ALA H H 1 8.329 0.013 . 1 . . . . . 15 ALA H . 53214 1 159 . 1 . 1 16 16 ALA HA H 1 4.223 0.022 . 1 . . . . . 15 ALA HA . 53214 1 160 . 1 . 1 16 16 ALA HB1 H 1 1.317 0.023 . 1 . . . . . 15 ALA HB1 . 53214 1 161 . 1 . 1 16 16 ALA HB2 H 1 1.317 0.023 . 1 . . . . . 15 ALA HB2 . 53214 1 162 . 1 . 1 16 16 ALA HB3 H 1 1.317 0.023 . 1 . . . . . 15 ALA HB3 . 53214 1 163 . 1 . 1 16 16 ALA CA C 13 52.487 0.000 . 1 . . . . . 15 ALA CA . 53214 1 164 . 1 . 1 16 16 ALA CB C 13 19.333 0.000 . 1 . . . . . 15 ALA CB . 53214 1 165 . 1 . 1 16 16 ALA N N 15 125.493 0.000 . 1 . . . . . 15 ALA N . 53214 1 166 . 1 . 1 17 17 PRO HA H 1 4.537 0.008 . 1 . . . . . 16 PRO HA . 53214 1 167 . 1 . 1 17 17 PRO HB2 H 1 2.007 0.024 . 2 . . . . . 16 PRO HB2 . 53214 1 168 . 1 . 1 17 17 PRO HB3 H 1 1.982 0.000 . 2 . . . . . 16 PRO HB3 . 53214 1 169 . 1 . 1 17 17 PRO HG2 H 1 2.247 0.000 . 2 . . . . . 16 PRO HG2 . 53214 1 170 . 1 . 1 17 17 PRO HG3 H 1 2.068 0.000 . 2 . . . . . 16 PRO HG3 . 53214 1 171 . 1 . 1 17 17 PRO HD2 H 1 4.076 0.020 . 2 . . . . . 16 PRO HD2 . 53214 1 172 . 1 . 1 17 17 PRO HD3 H 1 3.981 0.018 . 2 . . . . . 16 PRO HD3 . 53214 1 173 . 1 . 1 17 17 PRO CA C 13 64.095 0.000 . 1 . . . . . 16 PRO CA . 53214 1 174 . 1 . 1 17 17 PRO CB C 13 32.425 0.000 . 1 . . . . . 16 PRO CB . 53214 1 175 . 1 . 1 17 17 PRO CD C 13 50.994 0.018 . 1 . . . . . 16 PRO CD . 53214 1 176 . 1 . 1 18 18 ILE H H 1 6.962 0.003 . 1 . . . . . 17 ILE H . 53214 1 177 . 1 . 1 18 18 ILE HA H 1 4.434 0.022 . 1 . . . . . 17 ILE HA . 53214 1 178 . 1 . 1 18 18 ILE HB H 1 1.529 0.043 . 1 . . . . . 17 ILE HB . 53214 1 179 . 1 . 1 18 18 ILE HG12 H 1 1.198 0.027 . 2 . . . . . 17 ILE HG12 . 53214 1 180 . 1 . 1 18 18 ILE HG13 H 1 0.859 0.013 . 2 . . . . . 17 ILE HG13 . 53214 1 181 . 1 . 1 18 18 ILE HG21 H 1 0.687 0.022 . 1 . . . . . 17 ILE HG21 . 53214 1 182 . 1 . 1 18 18 ILE HG22 H 1 0.687 0.022 . 1 . . . . . 17 ILE HG22 . 53214 1 183 . 1 . 1 18 18 ILE HG23 H 1 0.687 0.022 . 1 . . . . . 17 ILE HG23 . 53214 1 184 . 1 . 1 18 18 ILE HD11 H 1 0.760 0.021 . 1 . . . . . 17 ILE HD11 . 53214 1 185 . 1 . 1 18 18 ILE HD12 H 1 0.760 0.021 . 1 . . . . . 17 ILE HD12 . 53214 1 186 . 1 . 1 18 18 ILE HD13 H 1 0.760 0.021 . 1 . . . . . 17 ILE HD13 . 53214 1 187 . 1 . 1 18 18 ILE CA C 13 60.121 0.000 . 1 . . . . . 17 ILE CA . 53214 1 188 . 1 . 1 18 18 ILE CB C 13 36.317 0.000 . 1 . . . . . 17 ILE CB . 53214 1 189 . 1 . 1 18 18 ILE CG1 C 13 27.493 0.000 . 1 . . . . . 17 ILE CG1 . 53214 1 190 . 1 . 1 18 18 ILE CG2 C 13 17.047 0.000 . 1 . . . . . 17 ILE CG2 . 53214 1 191 . 1 . 1 18 18 ILE CD1 C 13 13.427 0.000 . 1 . . . . . 17 ILE CD1 . 53214 1 192 . 1 . 1 18 18 ILE N N 15 127.770 0.000 . 1 . . . . . 17 ILE N . 53214 1 193 . 1 . 1 19 19 CYS H H 1 8.755 0.009 . 1 . . . . . 18 CYS H . 53214 1 194 . 1 . 1 19 19 CYS HA H 1 4.483 0.021 . 1 . . . . . 18 CYS HA . 53214 1 195 . 1 . 1 19 19 CYS HB2 H 1 3.097 0.008 . 2 . . . . . 18 CYS HB2 . 53214 1 196 . 1 . 1 19 19 CYS HB3 H 1 3.096 0.008 . 2 . . . . . 18 CYS HB3 . 53214 1 197 . 1 . 1 19 19 CYS CA C 13 58.346 0.000 . 1 . . . . . 18 CYS CA . 53214 1 198 . 1 . 1 19 19 CYS CB C 13 25.176 0.000 . 1 . . . . . 18 CYS CB . 53214 1 199 . 1 . 1 19 19 CYS N N 15 128.017 0.000 . 1 . . . . . 18 CYS N . 53214 1 200 . 1 . 1 20 20 PRO HA H 1 4.444 0.016 . 1 . . . . . 19 PRO HA . 53214 1 201 . 1 . 1 20 20 PRO HB2 H 1 1.964 0.000 . 2 . . . . . 19 PRO HB2 . 53214 1 202 . 1 . 1 20 20 PRO HB3 H 1 1.964 0.000 . 2 . . . . . 19 PRO HB3 . 53214 1 203 . 1 . 1 20 20 PRO HG2 H 1 1.855 0.000 . 2 . . . . . 19 PRO HG2 . 53214 1 204 . 1 . 1 20 20 PRO HG3 H 1 1.757 0.000 . 2 . . . . . 19 PRO HG3 . 53214 1 205 . 1 . 1 20 20 PRO HD2 H 1 3.796 0.000 . 2 . . . . . 19 PRO HD2 . 53214 1 206 . 1 . 1 20 20 PRO HD3 H 1 3.641 0.000 . 2 . . . . . 19 PRO HD3 . 53214 1 207 . 1 . 1 20 20 PRO CA C 13 64.222 0.000 . 1 . . . . . 19 PRO CA . 53214 1 208 . 1 . 1 20 20 PRO CD C 13 50.550 0.018 . 1 . . . . . 19 PRO CD . 53214 1 209 . 1 . 1 21 21 LEU H H 1 9.209 0.003 . 1 . . . . . 20 LEU H . 53214 1 210 . 1 . 1 21 21 LEU HA H 1 4.532 0.011 . 1 . . . . . 20 LEU HA . 53214 1 211 . 1 . 1 21 21 LEU HB2 H 1 2.028 0.009 . 2 . . . . . 20 LEU HB2 . 53214 1 212 . 1 . 1 21 21 LEU HB3 H 1 4.025 0.002 . 2 . . . . . 20 LEU HB3 . 53214 1 213 . 1 . 1 21 21 LEU HG H 1 1.624 0.002 . 1 . . . . . 20 LEU HG . 53214 1 214 . 1 . 1 21 21 LEU HD11 H 1 0.776 0.029 . 2 . . . . . 20 LEU HD11 . 53214 1 215 . 1 . 1 21 21 LEU HD12 H 1 0.776 0.029 . 2 . . . . . 20 LEU HD12 . 53214 1 216 . 1 . 1 21 21 LEU HD13 H 1 0.776 0.029 . 2 . . . . . 20 LEU HD13 . 53214 1 217 . 1 . 1 21 21 LEU HD21 H 1 1.080 0.013 . 2 . . . . . 20 LEU HD21 . 53214 1 218 . 1 . 1 21 21 LEU HD22 H 1 1.080 0.013 . 2 . . . . . 20 LEU HD22 . 53214 1 219 . 1 . 1 21 21 LEU HD23 H 1 1.080 0.013 . 2 . . . . . 20 LEU HD23 . 53214 1 220 . 1 . 1 21 21 LEU CA C 13 56.938 0.000 . 1 . . . . . 20 LEU CA . 53214 1 221 . 1 . 1 21 21 LEU CB C 13 41.916 0.000 . 1 . . . . . 20 LEU CB . 53214 1 222 . 1 . 1 21 21 LEU CG C 13 29.024 0.000 . 1 . . . . . 20 LEU CG . 53214 1 223 . 1 . 1 21 21 LEU CD1 C 13 25.759 0.000 . 2 . . . . . 20 LEU CD1 . 53214 1 224 . 1 . 1 21 21 LEU CD2 C 13 25.759 0.000 . 2 . . . . . 20 LEU CD2 . 53214 1 225 . 1 . 1 22 22 CYS H H 1 9.125 0.019 . 1 . . . . . 21 CYS H . 53214 1 226 . 1 . 1 22 22 CYS HA H 1 4.773 0.011 . 1 . . . . . 21 CYS HA . 53214 1 227 . 1 . 1 22 22 CYS HB2 H 1 3.402 0.004 . 2 . . . . . 21 CYS HB2 . 53214 1 228 . 1 . 1 22 22 CYS HB3 H 1 3.041 0.009 . 2 . . . . . 21 CYS HB3 . 53214 1 229 . 1 . 1 22 22 CYS CA C 13 59.055 0.000 . 1 . . . . . 21 CYS CA . 53214 1 230 . 1 . 1 22 22 CYS N N 15 122.897 0.000 . 1 . . . . . 21 CYS N . 53214 1 231 . 1 . 1 23 23 LYS H H 1 8.651 0.004 . 1 . . . . . 22 LYS H . 53214 1 232 . 1 . 1 23 23 LYS HA H 1 3.693 0.017 . 1 . . . . . 22 LYS HA . 53214 1 233 . 1 . 1 23 23 LYS HB2 H 1 1.620 0.018 . 2 . . . . . 22 LYS HB2 . 53214 1 234 . 1 . 1 23 23 LYS HB3 H 1 1.536 0.008 . 2 . . . . . 22 LYS HB3 . 53214 1 235 . 1 . 1 23 23 LYS HG2 H 1 1.420 0.004 . 2 . . . . . 22 LYS HG2 . 53214 1 236 . 1 . 1 23 23 LYS HG3 H 1 1.420 0.004 . 2 . . . . . 22 LYS HG3 . 53214 1 237 . 1 . 1 23 23 LYS CA C 13 59.051 0.000 . 1 . . . . . 22 LYS CA . 53214 1 238 . 1 . 1 23 23 LYS N N 15 120.769 0.000 . 1 . . . . . 22 LYS N . 53214 1 239 . 1 . 1 24 24 ALA H H 1 8.463 0.008 . 1 . . . . . 23 ALA H . 53214 1 240 . 1 . 1 24 24 ALA HA H 1 4.226 0.013 . 1 . . . . . 23 ALA HA . 53214 1 241 . 1 . 1 24 24 ALA HB1 H 1 1.344 0.026 . 1 . . . . . 23 ALA HB1 . 53214 1 242 . 1 . 1 24 24 ALA HB2 H 1 1.344 0.026 . 1 . . . . . 23 ALA HB2 . 53214 1 243 . 1 . 1 24 24 ALA HB3 H 1 1.344 0.026 . 1 . . . . . 23 ALA HB3 . 53214 1 244 . 1 . 1 24 24 ALA CA C 13 53.363 0.000 . 1 . . . . . 23 ALA CA . 53214 1 245 . 1 . 1 24 24 ALA CB C 13 20.263 0.000 . 1 . . . . . 23 ALA CB . 53214 1 246 . 1 . 1 24 24 ALA N N 15 123.163 0.000 . 1 . . . . . 23 ALA N . 53214 1 247 . 1 . 1 25 25 LYS H H 1 8.465 0.011 . 1 . . . . . 24 LYS H . 53214 1 248 . 1 . 1 25 25 LYS HA H 1 4.613 0.006 . 1 . . . . . 24 LYS HA . 53214 1 249 . 1 . 1 25 25 LYS HB2 H 1 1.773 0.028 . 2 . . . . . 24 LYS HB2 . 53214 1 250 . 1 . 1 25 25 LYS HB3 H 1 1.683 0.018 . 2 . . . . . 24 LYS HB3 . 53214 1 251 . 1 . 1 25 25 LYS HG2 H 1 1.613 0.000 . 2 . . . . . 24 LYS HG2 . 53214 1 252 . 1 . 1 25 25 LYS HG3 H 1 1.636 0.023 . 2 . . . . . 24 LYS HG3 . 53214 1 253 . 1 . 1 25 25 LYS HD2 H 1 1.530 0.000 . 2 . . . . . 24 LYS HD2 . 53214 1 254 . 1 . 1 25 25 LYS HD3 H 1 1.416 0.012 . 2 . . . . . 24 LYS HD3 . 53214 1 255 . 1 . 1 25 25 LYS HE2 H 1 2.937 0.019 . 2 . . . . . 24 LYS HE2 . 53214 1 256 . 1 . 1 25 25 LYS HE3 H 1 2.797 0.023 . 2 . . . . . 24 LYS HE3 . 53214 1 257 . 1 . 1 25 25 LYS CA C 13 59.652 0.000 . 1 . . . . . 24 LYS CA . 53214 1 258 . 1 . 1 25 25 LYS CB C 13 33.112 0.021 . 1 . . . . . 24 LYS CB . 53214 1 259 . 1 . 1 25 25 LYS CD C 13 29.120 0.000 . 1 . . . . . 24 LYS CD . 53214 1 260 . 1 . 1 25 25 LYS CE C 13 41.975 0.000 . 1 . . . . . 24 LYS CE . 53214 1 261 . 1 . 1 25 25 LYS N N 15 120.982 0.000 . 1 . . . . . 24 LYS N . 53214 1 262 . 1 . 1 26 26 SER H H 1 8.370 0.010 . 1 . . . . . 25 SER H . 53214 1 263 . 1 . 1 26 26 SER HA H 1 4.309 0.015 . 1 . . . . . 25 SER HA . 53214 1 264 . 1 . 1 26 26 SER HB2 H 1 4.050 0.015 . 2 . . . . . 25 SER HB2 . 53214 1 265 . 1 . 1 26 26 SER HB3 H 1 3.603 0.000 . 2 . . . . . 25 SER HB3 . 53214 1 266 . 1 . 1 26 26 SER CA C 13 57.319 0.000 . 1 . . . . . 25 SER CA . 53214 1 267 . 1 . 1 26 26 SER CB C 13 63.256 0.023 . 1 . . . . . 25 SER CB . 53214 1 268 . 1 . 1 26 26 SER N N 15 116.909 0.000 . 1 . . . . . 25 SER N . 53214 1 269 . 1 . 1 27 27 ARG H H 1 8.973 0.007 . 1 . . . . . 26 ARG H . 53214 1 270 . 1 . 1 27 27 ARG HA H 1 4.309 0.006 . 1 . . . . . 26 ARG HA . 53214 1 271 . 1 . 1 27 27 ARG HB2 H 1 1.800 0.011 . 2 . . . . . 26 ARG HB2 . 53214 1 272 . 1 . 1 27 27 ARG HB3 H 1 1.800 0.011 . 2 . . . . . 26 ARG HB3 . 53214 1 273 . 1 . 1 27 27 ARG HG2 H 1 1.552 0.005 . 2 . . . . . 26 ARG HG2 . 53214 1 274 . 1 . 1 27 27 ARG HG3 H 1 1.468 0.004 . 2 . . . . . 26 ARG HG3 . 53214 1 275 . 1 . 1 27 27 ARG HD2 H 1 3.206 0.000 . 2 . . . . . 26 ARG HD2 . 53214 1 276 . 1 . 1 27 27 ARG HD3 H 1 3.206 0.000 . 2 . . . . . 26 ARG HD3 . 53214 1 277 . 1 . 1 27 27 ARG CA C 13 56.335 0.000 . 1 . . . . . 26 ARG CA . 53214 1 278 . 1 . 1 27 27 ARG CB C 13 30.848 0.000 . 1 . . . . . 26 ARG CB . 53214 1 279 . 1 . 1 27 27 ARG CG C 13 27.312 0.034 . 1 . . . . . 26 ARG CG . 53214 1 280 . 1 . 1 27 27 ARG CD C 13 43.270 0.000 . 1 . . . . . 26 ARG CD . 53214 1 281 . 1 . 1 27 27 ARG N N 15 123.447 0.000 . 1 . . . . . 26 ARG N . 53214 1 282 . 1 . 1 28 28 SER H H 1 8.132 0.002 . 1 . . . . . 27 SER H . 53214 1 283 . 1 . 1 28 28 SER HA H 1 4.404 0.008 . 1 . . . . . 27 SER HA . 53214 1 284 . 1 . 1 28 28 SER HB2 H 1 3.772 0.002 . 2 . . . . . 27 SER HB2 . 53214 1 285 . 1 . 1 28 28 SER HB3 H 1 3.748 0.031 . 2 . . . . . 27 SER HB3 . 53214 1 286 . 1 . 1 28 28 SER CA C 13 58.281 0.000 . 1 . . . . . 27 SER CA . 53214 1 287 . 1 . 1 28 28 SER CB C 13 63.743 0.103 . 1 . . . . . 27 SER CB . 53214 1 288 . 1 . 1 28 28 SER N N 15 117.503 0.000 . 1 . . . . . 27 SER N . 53214 1 stop_ save_