data_53000 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53000 _Entry.Title ; NMR backbone assignment of the WRC domain from A. thaliana GRF3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-04-03 _Entry.Accession_date 2025-04-03 _Entry.Last_release_date 2025-04-04 _Entry.Original_release_date 2025-04-04 _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 Franco Biglione . A. . . 53000 2 Javier Palatnik . F. . . 53000 3 'Gonzalez Schain' Nahuel . D. . . 53000 4 Rasia Rodolfo . M. . . 53000 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Institute of Molecular and Cellular Biology of Rosario' . 53000 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53000 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 128 53000 '15N chemical shifts' 42 53000 '1H chemical shifts' 213 53000 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 . . 2025-05-23 . original BMRB . 53000 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53000 _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 ; The WRC domain of GRF transcription factors. Structure and DNA recognition ; _Citation.Status submitted _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _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 Franco Biglione . A. . . 53000 1 2 Javier Palatnik . F. . . 53000 1 3 Nahuel 'Gonzalez Schain' . D. . . 53000 1 4 Rasia Rodolfo . M. . . 53000 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53000 _Assembly.ID 1 _Assembly.Name WRC _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _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 WRC 1 $entity_1 . . yes native no no . . . 53000 1 2 Zn 2 $entity_ZN . . no native no no . . . 53000 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 13 13 SG . 2 . 2 ZN 1 1 ZN . . . 150 CYS SG . . . . . . 53000 1 2 coordination single . 1 . 1 CYS 23 23 SG . 2 . 2 ZN 1 1 ZN . . . 160 CYS SG . . . . . . 53000 1 3 coordination single . 1 . 1 CYS 34 34 SG . 2 . 2 ZN 1 1 ZN . . . 171 CYS SG . . . . . . 53000 1 4 coordination single . 1 . 1 HIS 37 37 ND1 . 2 . 2 ZN 1 1 ZN . . . 174 HIS ND1 . . . . . . 53000 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53000 _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 ; GGRAAMDPEPGRCRRTDGKK WRCSRDVFAGHKYCERHMHR GRNRSRKPVETPTTVN ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 NCBI Q9SJR5 . GRF3 . . . . . . . . . . . . . . 53000 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Transcription factor' 53000 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 1 138 GLY . 53000 1 2 139 GLY . 53000 1 3 140 ARG . 53000 1 4 141 ALA . 53000 1 5 142 ALA . 53000 1 6 143 MET . 53000 1 7 144 ASP . 53000 1 8 145 PRO . 53000 1 9 146 GLU . 53000 1 10 147 PRO . 53000 1 11 148 GLY . 53000 1 12 149 ARG . 53000 1 13 150 CYS . 53000 1 14 151 ARG . 53000 1 15 152 ARG . 53000 1 16 153 THR . 53000 1 17 154 ASP . 53000 1 18 155 GLY . 53000 1 19 156 LYS . 53000 1 20 157 LYS . 53000 1 21 158 TRP . 53000 1 22 159 ARG . 53000 1 23 160 CYS . 53000 1 24 161 SER . 53000 1 25 162 ARG . 53000 1 26 163 ASP . 53000 1 27 164 VAL . 53000 1 28 165 PHE . 53000 1 29 166 ALA . 53000 1 30 167 GLY . 53000 1 31 168 HIS . 53000 1 32 169 LYS . 53000 1 33 170 TYR . 53000 1 34 171 CYS . 53000 1 35 172 GLU . 53000 1 36 173 ARG . 53000 1 37 174 HIS . 53000 1 38 175 MET . 53000 1 39 176 HIS . 53000 1 40 177 ARG . 53000 1 41 178 GLY . 53000 1 42 179 ARG . 53000 1 43 180 ASN . 53000 1 44 181 ARG . 53000 1 45 182 SER . 53000 1 46 183 ARG . 53000 1 47 184 LYS . 53000 1 48 185 PRO . 53000 1 49 186 VAL . 53000 1 50 187 GLU . 53000 1 51 188 THR . 53000 1 52 189 PRO . 53000 1 53 190 THR . 53000 1 54 191 THR . 53000 1 55 192 VAL . 53000 1 56 193 ASN . 53000 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 . GLY 1 1 53000 1 . GLY 2 2 53000 1 . ARG 3 3 53000 1 . ALA 4 4 53000 1 . ALA 5 5 53000 1 . MET 6 6 53000 1 . ASP 7 7 53000 1 . PRO 8 8 53000 1 . GLU 9 9 53000 1 . PRO 10 10 53000 1 . GLY 11 11 53000 1 . ARG 12 12 53000 1 . CYS 13 13 53000 1 . ARG 14 14 53000 1 . ARG 15 15 53000 1 . THR 16 16 53000 1 . ASP 17 17 53000 1 . GLY 18 18 53000 1 . LYS 19 19 53000 1 . LYS 20 20 53000 1 . TRP 21 21 53000 1 . ARG 22 22 53000 1 . CYS 23 23 53000 1 . SER 24 24 53000 1 . ARG 25 25 53000 1 . ASP 26 26 53000 1 . VAL 27 27 53000 1 . PHE 28 28 53000 1 . ALA 29 29 53000 1 . GLY 30 30 53000 1 . HIS 31 31 53000 1 . LYS 32 32 53000 1 . TYR 33 33 53000 1 . CYS 34 34 53000 1 . GLU 35 35 53000 1 . ARG 36 36 53000 1 . HIS 37 37 53000 1 . MET 38 38 53000 1 . HIS 39 39 53000 1 . ARG 40 40 53000 1 . GLY 41 41 53000 1 . ARG 42 42 53000 1 . ASN 43 43 53000 1 . ARG 44 44 53000 1 . SER 45 45 53000 1 . ARG 46 46 53000 1 . LYS 47 47 53000 1 . PRO 48 48 53000 1 . VAL 49 49 53000 1 . GLU 50 50 53000 1 . THR 51 51 53000 1 . PRO 52 52 53000 1 . THR 53 53 53000 1 . THR 54 54 53000 1 . VAL 55 55 53000 1 . ASN 56 56 53000 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 53000 _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 53000 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 53000 2 ZN 'Three letter code' 53000 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 53000 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 53000 _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 . 3702 organism . 'Arabidopsis thaliana' 'Thale cress' . . Eukaryota Viridiplantae Arabidopsis thaliana . . . . . . . . . . . . . 53000 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 53000 _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 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . plasmid . . pET32a . . . 53000 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 53000 _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 53000 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 53000 ZN [Zn++] SMILES CACTVS 3.341 53000 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 53000 ZN [Zn+2] SMILES ACDLabs 10.04 53000 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 53000 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 53000 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 53000 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 53000 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 . 53000 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53000 _Sample.ID 1 _Sample.Name '13C 15N sample' _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH 7' _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 WRC '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 600 . . uM . . . . 53000 1 2 Zn 'natural abundance' . . . . . . 600 . . uM . . . . 53000 1 3 TCEP 'natural abundance' . . . . . . 5 . . mM . . . . 53000 1 4 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 53000 1 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 53000 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 53000 _Sample.ID 2 _Sample.Name 15N _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 WRC '[U-100% 15N]' . . 1 $entity_1 . . 600 . . uM . . . . 53000 2 2 Zn 'natural abundance' . . . . . . 600 . . uM . . . . 53000 2 3 TCEP 'natural abundance' . . . . . . 5 . . mM . . . . 53000 2 4 HEPES 'natural abundance' . . . . . . 20 . . mM . . . . 53000 2 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 53000 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 53000 _Sample_condition_list.ID 1 _Sample_condition_list.Name standar _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' 50 . mM 53000 1 pH 7 . pH 53000 1 pressure 1 . atm 53000 1 temperature 298 . K 53000 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53000 _Software.ID 1 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53000 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53000 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53000 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 53000 _Software.ID 3 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 53000 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 53000 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Bruker _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 53000 _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-15N HSQC' no no no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53000 1 2 '3D HNCA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53000 1 3 '3D HNCO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53000 1 4 '3D HNCACB' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53000 1 5 '3D HN(CO)CA' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53000 1 6 '3D HN(CA)CO' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53000 1 7 '3D CBCACONH' no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53000 1 8 '3D 1H-15N NOESY' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53000 1 9 '3D 1H-15N TOCSY' no yes no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53000 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 53000 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name wrc3 _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 water protons . . . . ppm 4.7 internal indirect . . . . . . 53000 1 H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 53000 1 N 15 water protons . . . . ppm 4.7 internal indirect . . . . . . 53000 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 53000 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name WRC3 _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 6 '3D HN(CA)CO' . . . 53000 1 7 '3D CBCACONH' . . . 53000 1 8 '3D 1H-15N NOESY' . . . 53000 1 9 '3D 1H-15N TOCSY' . . . 53000 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 . . 53000 1 2 $software_2 . . 53000 1 3 $software_3 . . 53000 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 GLY C C 13 173.9079897 0.0009994488636 . . . . . . . 139 GLY C . 53000 1 2 . 1 . 1 2 2 GLY CA C 13 45.10064166 0.08802398176 . . . . . . . 139 GLY CA . 53000 1 3 . 1 . 1 3 3 ARG H H 1 8.371708717 0.006319318989 . . . . . . . 140 ARG H . 53000 1 4 . 1 . 1 3 3 ARG HA H 1 4.339107636 . . . . . . . . 140 ARG HA . 53000 1 5 . 1 . 1 3 3 ARG HB2 H 1 1.848447746 . . . . . . . . 140 ARG HB2 . 53000 1 6 . 1 . 1 3 3 ARG HB3 H 1 1.753138964 . . . . . . . . 140 ARG HB3 . 53000 1 7 . 1 . 1 3 3 ARG HG2 H 1 1.644214642 . . . . . . . . 140 ARG HG# . 53000 1 8 . 1 . 1 3 3 ARG HG3 H 1 1.644214642 . . . . . . . . 140 ARG HG# . 53000 1 9 . 1 . 1 3 3 ARG HD2 H 1 3.195783561 . . . . . . . . 140 ARG HD# . 53000 1 10 . 1 . 1 3 3 ARG HD3 H 1 3.195783561 . . . . . . . . 140 ARG HD# . 53000 1 11 . 1 . 1 3 3 ARG C C 13 176.1979898 0.00993925174 . . . . . . . 140 ARG C . 53000 1 12 . 1 . 1 3 3 ARG CA C 13 56.05631767 0.09731465378 . . . . . . . 140 ARG CA . 53000 1 13 . 1 . 1 3 3 ARG CB C 13 31.04579122 0.2246664912 . . . . . . . 140 ARG CB . 53000 1 14 . 1 . 1 3 3 ARG N N 15 121.0979305 0.005826566562 . . . . . . . 140 ARG N . 53000 1 15 . 1 . 1 4 4 ALA H H 1 8.41034217 0.001957359561 . . . . . . . 141 ALA H . 53000 1 16 . 1 . 1 4 4 ALA HA H 1 4.279929408 . . . . . . . . 141 ALA HA . 53000 1 17 . 1 . 1 4 4 ALA HB1 H 1 1.3829836 . . . . . . . . 141 ALA HB# . 53000 1 18 . 1 . 1 4 4 ALA HB2 H 1 1.3829836 . . . . . . . . 141 ALA HB# . 53000 1 19 . 1 . 1 4 4 ALA HB3 H 1 1.3829836 . . . . . . . . 141 ALA HB# . 53000 1 20 . 1 . 1 4 4 ALA C C 13 177.3988989 0.07774699328 . . . . . . . 141 ALA C . 53000 1 21 . 1 . 1 4 4 ALA CA C 13 52.30165269 0.1285616779 . . . . . . . 141 ALA CA . 53000 1 22 . 1 . 1 4 4 ALA CB C 13 19.15133924 0.164855853 . . . . . . . 141 ALA CB . 53000 1 23 . 1 . 1 4 4 ALA N N 15 126.0621453 0.01096528774 . . . . . . . 141 ALA N . 53000 1 24 . 1 . 1 5 5 ALA H H 1 8.271215268 0.0003342376361 . . . . . . . 142 ALA H . 53000 1 25 . 1 . 1 5 5 ALA HA H 1 4.279929408 . . . . . . . . 142 ALA HA . 53000 1 26 . 1 . 1 5 5 ALA HB1 H 1 1.368466354 . . . . . . . . 142 ALA HB# . 53000 1 27 . 1 . 1 5 5 ALA HB2 H 1 1.368466354 . . . . . . . . 142 ALA HB# . 53000 1 28 . 1 . 1 5 5 ALA HB3 H 1 1.368466354 . . . . . . . . 142 ALA HB# . 53000 1 29 . 1 . 1 5 5 ALA C C 13 177.5175682 0.0009994525036 . . . . . . . 142 ALA C . 53000 1 30 . 1 . 1 5 5 ALA CA C 13 52.29519731 0.1404615698 . . . . . . . 142 ALA CA . 53000 1 31 . 1 . 1 5 5 ALA CB C 13 19.01404352 0.02090837337 . . . . . . . 142 ALA CB . 53000 1 32 . 1 . 1 5 5 ALA N N 15 123.4989409 0.001801772219 . . . . . . . 142 ALA N . 53000 1 33 . 1 . 1 6 6 MET H H 1 8.229423482 0.001770506426 . . . . . . . 143 MET H . 53000 1 34 . 1 . 1 6 6 MET HA H 1 4.420806652 . . . . . . . . 143 MET HA . 53000 1 35 . 1 . 1 6 6 MET HB2 H 1 2.020907325 . . . . . . . . 143 MET HB2 . 53000 1 36 . 1 . 1 6 6 MET HB3 H 1 1.953950227 . . . . . . . . 143 MET HB3 . 53000 1 37 . 1 . 1 6 6 MET HG2 H 1 2.567723629 . . . . . . . . 143 MET HG2 . 53000 1 38 . 1 . 1 6 6 MET HG3 H 1 2.497046692 . . . . . . . . 143 MET HG3 . 53000 1 39 . 1 . 1 6 6 MET C C 13 175.5441053 0.006558963456 . . . . . . . 143 MET C . 53000 1 40 . 1 . 1 6 6 MET CA C 13 55.0027018 0.09425165784 . . . . . . . 143 MET CA . 53000 1 41 . 1 . 1 6 6 MET CB C 13 32.81230082 0.164855853 . . . . . . . 143 MET CB . 53000 1 42 . 1 . 1 6 6 MET N N 15 119.6175038 0.01551843311 . . . . . . . 143 MET N . 53000 1 43 . 1 . 1 7 7 ASP H H 1 8.286056815 0.00405210464 . . . . . . . 144 ASP H . 53000 1 44 . 1 . 1 7 7 ASP HA H 1 4.796479304 . . . . . . . . 144 ASP HA . 53000 1 45 . 1 . 1 7 7 ASP HB2 H 1 2.612882014 . . . . . . . . 144 ASP HB2 . 53000 1 46 . 1 . 1 7 7 ASP HB3 H 1 2.49548431 . . . . . . . . 144 ASP HB3 . 53000 1 47 . 1 . 1 7 7 ASP C C 13 174.6486804 . . . . . . . . 144 ASP C . 53000 1 48 . 1 . 1 7 7 ASP CA C 13 51.95754957 0.009100287416 . . . . . . . 144 ASP CA . 53000 1 49 . 1 . 1 7 7 ASP CB C 13 41.72017208 . . . . . . . . 144 ASP CB . 53000 1 50 . 1 . 1 7 7 ASP N N 15 124.0463458 0.006968686365 . . . . . . . 144 ASP N . 53000 1 51 . 1 . 1 8 8 PRO C C 13 176.6425189 0.0009994506836 . . . . . . . 145 PRO C . 53000 1 52 . 1 . 1 8 8 PRO CA C 13 63.13618178 0.08784975578 . . . . . . . 145 PRO CA . 53000 1 53 . 1 . 1 8 8 PRO CB C 13 32.10139399 0.0003874923216 . . . . . . . 145 PRO CB . 53000 1 54 . 1 . 1 9 9 GLU H H 1 8.47784137 0.002017371594 . . . . . . . 146 GLU H . 53000 1 55 . 1 . 1 9 9 GLU HA H 1 4.514724815 . . . . . . . . 146 GLU HA . 53000 1 56 . 1 . 1 9 9 GLU HB2 H 1 1.908495791 . . . . . . . . 146 GLU HB# . 53000 1 57 . 1 . 1 9 9 GLU HB3 H 1 1.908495791 . . . . . . . . 146 GLU HB# . 53000 1 58 . 1 . 1 9 9 GLU HG2 H 1 2.260688902 . . . . . . . . 146 GLU HG# . 53000 1 59 . 1 . 1 9 9 GLU HG3 H 1 2.260688902 . . . . . . . . 146 GLU HG# . 53000 1 60 . 1 . 1 9 9 GLU C C 13 174.455895 . . . . . . . . 146 GLU C . 53000 1 61 . 1 . 1 9 9 GLU CA C 13 54.68004445 0.1546507465 . . . . . . . 146 GLU CA . 53000 1 62 . 1 . 1 9 9 GLU CB C 13 29.69852589 . . . . . . . . 146 GLU CB . 53000 1 63 . 1 . 1 9 9 GLU N N 15 121.9699716 0.06855299244 . . . . . . . 146 GLU N . 53000 1 64 . 1 . 1 10 10 PRO C C 13 178.064474 0.0009994525036 . . . . . . . 147 PRO C . 53000 1 65 . 1 . 1 10 10 PRO CA C 13 64.31633622 0.05241071866 . . . . . . . 147 PRO CA . 53000 1 66 . 1 . 1 10 10 PRO CB C 13 31.55456804 . . . . . . . . 147 PRO CB . 53000 1 67 . 1 . 1 11 11 GLY H H 1 8.623768355 0.0001748471548 . . . . . . . 148 GLY H . 53000 1 68 . 1 . 1 11 11 GLY HA2 H 1 4.068613541 . . . . . . . . 148 GLY HA2 . 53000 1 69 . 1 . 1 11 11 GLY HA3 H 1 3.692940889 . . . . . . . . 148 GLY HA3 . 53000 1 70 . 1 . 1 11 11 GLY C C 13 172.9238923 0.0009422939294 . . . . . . . 148 GLY C . 53000 1 71 . 1 . 1 11 11 GLY CA C 13 45.01420641 0.1157265518 . . . . . . . 148 GLY CA . 53000 1 72 . 1 . 1 11 11 GLY N N 15 108.985579 0.01079867449 . . . . . . . 148 GLY N . 53000 1 73 . 1 . 1 12 12 ARG H H 1 7.676064428 0.003676425847 . . . . . . . 149 ARG H . 53000 1 74 . 1 . 1 12 12 ARG HA H 1 4.632122519 . . . . . . . . 149 ARG HA . 53000 1 75 . 1 . 1 12 12 ARG HB2 H 1 1.915689013 . . . . . . . . 149 ARG HB2 . 53000 1 76 . 1 . 1 12 12 ARG HB3 H 1 1.814934015 . . . . . . . . 149 ARG HB3 . 53000 1 77 . 1 . 1 12 12 ARG HG2 H 1 1.586192939 . . . . . . . . 149 ARG HG2 . 53000 1 78 . 1 . 1 12 12 ARG HG3 H 1 1.50177659 . . . . . . . . 149 ARG HG3 . 53000 1 79 . 1 . 1 12 12 ARG C C 13 174.9826306 0.02712378955 . . . . . . . 149 ARG C . 53000 1 80 . 1 . 1 12 12 ARG CA C 13 54.83263185 0.1036438562 . . . . . . . 149 ARG CA . 53000 1 81 . 1 . 1 12 12 ARG CB C 13 33.06263416 0.09421221823 . . . . . . . 149 ARG CB . 53000 1 82 . 1 . 1 12 12 ARG N N 15 124.2590907 0.01397006788 . . . . . . . 149 ARG N . 53000 1 83 . 1 . 1 13 13 CYS H H 1 8.928568954 0.0003097036694 . . . . . . . 150 CYS H . 53000 1 84 . 1 . 1 13 13 CYS C C 13 175.3055979 0.02151745585 . . . . . . . 150 CYS C . 53000 1 85 . 1 . 1 13 13 CYS CA C 13 61.55558137 0.2693970301 . . . . . . . 150 CYS CA . 53000 1 86 . 1 . 1 13 13 CYS CB C 13 31.17298543 0.164855853 . . . . . . . 150 CYS CB . 53000 1 87 . 1 . 1 13 13 CYS N N 15 130.6710302 0.0066612146 . . . . . . . 150 CYS N . 53000 1 88 . 1 . 1 14 14 ARG H H 1 7.933125625 0.00455034028 . . . . . . . 151 ARG H . 53000 1 89 . 1 . 1 14 14 ARG HA H 1 4.068547557 . . . . . . . . 151 ARG HA . 53000 1 90 . 1 . 1 14 14 ARG HB2 H 1 1.937053945 . . . . . . . . 151 ARG HB# . 53000 1 91 . 1 . 1 14 14 ARG HB3 H 1 1.937053945 . . . . . . . . 151 ARG HB# . 53000 1 92 . 1 . 1 14 14 ARG HG2 H 1 1.433236054 . . . . . . . . 151 ARG HG# . 53000 1 93 . 1 . 1 14 14 ARG HG3 H 1 1.433236054 . . . . . . . . 151 ARG HG# . 53000 1 94 . 1 . 1 14 14 ARG C C 13 176.642852 0.0009422881383 . . . . . . . 151 ARG C . 53000 1 95 . 1 . 1 14 14 ARG CA C 13 56.79663957 0.07407735445 . . . . . . . 151 ARG CA . 53000 1 96 . 1 . 1 14 14 ARG CB C 13 30.46169111 . . . . . . . . 151 ARG CB . 53000 1 97 . 1 . 1 14 14 ARG N N 15 124.8211472 0.02502586896 . . . . . . . 151 ARG N . 53000 1 98 . 1 . 1 15 15 ARG H H 1 8.994816048 0.003183399313 . . . . . . . 152 ARG H . 53000 1 99 . 1 . 1 15 15 ARG HA H 1 4.306924678 . . . . . . . . 152 ARG HA . 53000 1 100 . 1 . 1 15 15 ARG HB2 H 1 1.77517361 . . . . . . . . 152 ARG HB# . 53000 1 101 . 1 . 1 15 15 ARG HB3 H 1 1.77517361 . . . . . . . . 152 ARG HB# . 53000 1 102 . 1 . 1 15 15 ARG C C 13 173.6358936 0.04465753393 . . . . . . . 152 ARG C . 53000 1 103 . 1 . 1 15 15 ARG CA C 13 57.21398098 0.1411804216 . . . . . . . 152 ARG CA . 53000 1 104 . 1 . 1 15 15 ARG CB C 13 29.97174512 0.2732192316 . . . . . . . 152 ARG CB . 53000 1 105 . 1 . 1 15 15 ARG N N 15 124.4368032 0.009144448298 . . . . . . . 152 ARG N . 53000 1 106 . 1 . 1 16 16 THR H H 1 8.359030107 0.003224222189 . . . . . . . 153 THR H . 53000 1 107 . 1 . 1 16 16 THR HA H 1 5.28954966 . . . . . . . . 153 THR HA . 53000 1 108 . 1 . 1 16 16 THR HB H 1 4.397327111 . . . . . . . . 153 THR HB . 53000 1 109 . 1 . 1 16 16 THR HG21 H 1 1.204109568 . . . . . . . . 153 THR HG2# . 53000 1 110 . 1 . 1 16 16 THR HG22 H 1 1.204109568 . . . . . . . . 153 THR HG2# . 53000 1 111 . 1 . 1 16 16 THR HG23 H 1 1.204109568 . . . . . . . . 153 THR HG2# . 53000 1 112 . 1 . 1 16 16 THR C C 13 173.9978837 0.02757103127 . . . . . . . 153 THR C . 53000 1 113 . 1 . 1 16 16 THR CA C 13 59.21252151 0.1039258325 . . . . . . . 153 THR CA . 53000 1 114 . 1 . 1 16 16 THR CB C 13 71.84652981 0.1021659731 . . . . . . . 153 THR CB . 53000 1 115 . 1 . 1 16 16 THR N N 15 118.1489083 0.03749156674 . . . . . . . 153 THR N . 53000 1 116 . 1 . 1 17 17 ASP H H 1 8.601345781 0.003051850056 . . . . . . . 154 ASP H . 53000 1 117 . 1 . 1 17 17 ASP HA H 1 4.96083609 . . . . . . . . 154 ASP HA . 53000 1 118 . 1 . 1 17 17 ASP HB2 H 1 3.152911451 . . . . . . . . 154 ASP HB2 . 53000 1 119 . 1 . 1 17 17 ASP HB3 H 1 2.753759258 . . . . . . . . 154 ASP HB3 . 53000 1 120 . 1 . 1 17 17 ASP C C 13 177.5175682 0.0009994525036 . . . . . . . 154 ASP C . 53000 1 121 . 1 . 1 17 17 ASP CA C 13 53.19303729 0.1038441821 . . . . . . . 154 ASP CA . 53000 1 122 . 1 . 1 17 17 ASP CB C 13 41.42812203 0.2246664912 . . . . . . . 154 ASP CB . 53000 1 123 . 1 . 1 17 17 ASP N N 15 121.1114199 0.002724044107 . . . . . . . 154 ASP N . 53000 1 124 . 1 . 1 18 18 GLY H H 1 8.677915336 0.007502876028 . . . . . . . 155 GLY H . 53000 1 125 . 1 . 1 18 18 GLY HA2 H 1 4.186011245 . . . . . . . . 155 GLY HA2 . 53000 1 126 . 1 . 1 18 18 GLY HA3 H 1 3.810338592 . . . . . . . . 155 GLY HA3 . 53000 1 127 . 1 . 1 18 18 GLY C C 13 173.905501 0.003612970447 . . . . . . . 155 GLY C . 53000 1 128 . 1 . 1 18 18 GLY CA C 13 45.59933625 0.07261018107 . . . . . . . 155 GLY CA . 53000 1 129 . 1 . 1 18 18 GLY N N 15 109.0072108 0.01569483377 . . . . . . . 155 GLY N . 53000 1 130 . 1 . 1 19 19 LYS H H 1 8.54432844 0.003880244971 . . . . . . . 156 LYS H . 53000 1 131 . 1 . 1 19 19 LYS HA H 1 4.538204356 . . . . . . . . 156 LYS HA . 53000 1 132 . 1 . 1 19 19 LYS HB2 H 1 1.869304284 . . . . . . . . 156 LYS HB# . 53000 1 133 . 1 . 1 19 19 LYS HB3 H 1 1.869304284 . . . . . . . . 156 LYS HB# . 53000 1 134 . 1 . 1 19 19 LYS HG2 H 1 1.368252403 . . . . . . . . 156 LYS HG# . 53000 1 135 . 1 . 1 19 19 LYS HG3 H 1 1.368252403 . . . . . . . . 156 LYS HG# . 53000 1 136 . 1 . 1 19 19 LYS HD2 H 1 1.741318205 . . . . . . . . 156 LYS HD2 . 53000 1 137 . 1 . 1 19 19 LYS HD3 H 1 1.626947667 . . . . . . . . 156 LYS HD3 . 53000 1 138 . 1 . 1 19 19 LYS C C 13 176.1881529 0.02383121986 . . . . . . . 156 LYS C . 53000 1 139 . 1 . 1 19 19 LYS CA C 13 56.28848311 0.1388296924 . . . . . . . 156 LYS CA . 53000 1 140 . 1 . 1 19 19 LYS CB C 13 32.81230082 0.164855853 . . . . . . . 156 LYS CB . 53000 1 141 . 1 . 1 19 19 LYS N N 15 122.7791407 0.007627091537 . . . . . . . 156 LYS N . 53000 1 142 . 1 . 1 20 20 LYS H H 1 8.678841094 0.005877026191 . . . . . . . 157 LYS H . 53000 1 143 . 1 . 1 20 20 LYS HA H 1 4.485535038 . . . . . . . . 157 LYS HA . 53000 1 144 . 1 . 1 20 20 LYS HB2 H 1 1.86726567 . . . . . . . . 157 LYS HB2 . 53000 1 145 . 1 . 1 20 20 LYS HB3 H 1 2.061499302 . . . . . . . . 157 LYS HB3 . 53000 1 146 . 1 . 1 20 20 LYS HG2 H 1 1.424412987 . . . . . . . . 157 LYS HG# . 53000 1 147 . 1 . 1 20 20 LYS HG3 H 1 1.424412987 . . . . . . . . 157 LYS HG# . 53000 1 148 . 1 . 1 20 20 LYS HD2 H 1 1.704109418 . . . . . . . . 157 LYS HD# . 53000 1 149 . 1 . 1 20 20 LYS HD3 H 1 1.704109418 . . . . . . . . 157 LYS HD# . 53000 1 150 . 1 . 1 20 20 LYS C C 13 175.8178264 0.04426495858 . . . . . . . 157 LYS C . 53000 1 151 . 1 . 1 20 20 LYS CA C 13 56.57072225 0.2480536503 . . . . . . . 157 LYS CA . 53000 1 152 . 1 . 1 20 20 LYS CB C 13 33.58279336 0.1125292774 . . . . . . . 157 LYS CB . 53000 1 153 . 1 . 1 20 20 LYS N N 15 120.720626 0.009630253584 . . . . . . . 157 LYS N . 53000 1 154 . 1 . 1 21 21 TRP H H 1 8.636680186 0.004289557984 . . . . . . . 158 TRP H . 53000 1 155 . 1 . 1 21 21 TRP HA H 1 4.726040682 . . . . . . . . 158 TRP HA . 53000 1 156 . 1 . 1 21 21 TRP HB2 H 1 3.152911451 . . . . . . . . 158 TRP HB2 . 53000 1 157 . 1 . 1 21 21 TRP HB3 H 1 3.108604039 . . . . . . . . 158 TRP HB3 . 53000 1 158 . 1 . 1 21 21 TRP HE1 H 1 10.17492414 . . . . . . . . 158 TRP HE1 . 53000 1 159 . 1 . 1 21 21 TRP C C 13 174.650597 0.03262320688 . . . . . . . 158 TRP C . 53000 1 160 . 1 . 1 21 21 TRP CA C 13 58.37107131 0.1394235086 . . . . . . . 158 TRP CA . 53000 1 161 . 1 . 1 21 21 TRP CB C 13 29.80688927 0.1083633786 . . . . . . . 158 TRP CB . 53000 1 162 . 1 . 1 21 21 TRP N N 15 123.1120611 0.02585442162 . . . . . . . 158 TRP N . 53000 1 163 . 1 . 1 22 22 ARG H H 1 7.467621526 0.002199315811 . . . . . . . 159 ARG H . 53000 1 164 . 1 . 1 22 22 ARG HA H 1 4.186011245 . . . . . . . . 159 ARG HA . 53000 1 165 . 1 . 1 22 22 ARG HB2 H 1 1.744139006 . . . . . . . . 159 ARG HB# . 53000 1 166 . 1 . 1 22 22 ARG HB3 H 1 1.744139006 . . . . . . . . 159 ARG HB# . 53000 1 167 . 1 . 1 22 22 ARG HG2 H 1 1.4062209 . . . . . . . . 159 ARG HG2 . 53000 1 168 . 1 . 1 22 22 ARG HG3 H 1 1.298027731 . . . . . . . . 159 ARG HG3 . 53000 1 169 . 1 . 1 22 22 ARG C C 13 173.2520358 0.0009422958598 . . . . . . . 159 ARG C . 53000 1 170 . 1 . 1 22 22 ARG CA C 13 54.01064416 0.1863867392 . . . . . . . 159 ARG CA . 53000 1 171 . 1 . 1 22 22 ARG CB C 13 32.76069405 0.1531170059 . . . . . . . 159 ARG CB . 53000 1 172 . 1 . 1 22 22 ARG N N 15 129.384962 0.01374851889 . . . . . . . 159 ARG N . 53000 1 173 . 1 . 1 23 23 CYS H H 1 7.601314359 0.006708766015 . . . . . . . 160 CYS H . 53000 1 174 . 1 . 1 23 23 CYS HA H 1 3.692940889 . . . . . . . . 160 CYS HA . 53000 1 175 . 1 . 1 23 23 CYS C C 13 175.3309443 . . . . . . . . 160 CYS C . 53000 1 176 . 1 . 1 23 23 CYS CA C 13 60.96520345 0.119685152 . . . . . . . 160 CYS CA . 53000 1 177 . 1 . 1 23 23 CYS CB C 13 31.33784128 . . . . . . . . 160 CYS CB . 53000 1 178 . 1 . 1 23 23 CYS N N 15 130.6779742 0.01636439669 . . . . . . . 160 CYS N . 53000 1 179 . 1 . 1 24 24 SER C C 13 174.9471108 0.05569003423 . . . . . . . 161 SER C . 53000 1 180 . 1 . 1 24 24 SER CA C 13 59.43196955 0.009039890591 . . . . . . . 161 SER CA . 53000 1 181 . 1 . 1 24 24 SER CB C 13 64.34087583 . . . . . . . . 161 SER CB . 53000 1 182 . 1 . 1 25 25 ARG H H 1 9.04032832 0.00263397508 . . . . . . . 162 ARG H . 53000 1 183 . 1 . 1 25 25 ARG HA H 1 4.279929408 . . . . . . . . 162 ARG HA . 53000 1 184 . 1 . 1 25 25 ARG HB2 H 1 2.119811658 . . . . . . . . 162 ARG HB# . 53000 1 185 . 1 . 1 25 25 ARG HB3 H 1 2.119811658 . . . . . . . . 162 ARG HB# . 53000 1 186 . 1 . 1 25 25 ARG HG2 H 1 1.931975332 . . . . . . . . 162 ARG HG2 . 53000 1 187 . 1 . 1 25 25 ARG HG3 H 1 1.791098087 . . . . . . . . 162 ARG HG3 . 53000 1 188 . 1 . 1 25 25 ARG C C 13 175.0018014 0.0009994525036 . . . . . . . 162 ARG C . 53000 1 189 . 1 . 1 25 25 ARG CA C 13 57.12290791 0.310893125 . . . . . . . 162 ARG CA . 53000 1 190 . 1 . 1 25 25 ARG CB C 13 31.22793738 0.1554275888 . . . . . . . 162 ARG CB . 53000 1 191 . 1 . 1 25 25 ARG N N 15 126.0778918 0.01074128586 . . . . . . . 162 ARG N . 53000 1 192 . 1 . 1 26 26 ASP H H 1 8.30002471 0.002277998758 . . . . . . . 163 ASP H . 53000 1 193 . 1 . 1 26 26 ASP HA H 1 4.913877008 . . . . . . . . 163 ASP HA . 53000 1 194 . 1 . 1 26 26 ASP HB2 H 1 2.80071834 . . . . . . . . 163 ASP HB2 . 53000 1 195 . 1 . 1 26 26 ASP HB3 H 1 2.51550529 . . . . . . . . 163 ASP HB3 . 53000 1 196 . 1 . 1 26 26 ASP C C 13 177.3038882 0.007233605545 . . . . . . . 163 ASP C . 53000 1 197 . 1 . 1 26 26 ASP CA C 13 53.93479187 0.1407010413 . . . . . . . 163 ASP CA . 53000 1 198 . 1 . 1 26 26 ASP CB C 13 41.63419106 0.08598102326 . . . . . . . 163 ASP CB . 53000 1 199 . 1 . 1 26 26 ASP N N 15 120.3693679 0.009496366572 . . . . . . . 163 ASP N . 53000 1 200 . 1 . 1 27 27 VAL H H 1 7.743927549 0.005765104925 . . . . . . . 164 VAL H . 53000 1 201 . 1 . 1 27 27 VAL HA H 1 3.505104563 . . . . . . . . 164 VAL HA . 53000 1 202 . 1 . 1 27 27 VAL C C 13 175.7653583 0.003110715463 . . . . . . . 164 VAL C . 53000 1 203 . 1 . 1 27 27 VAL CA C 13 61.66652115 0.1524508832 . . . . . . . 164 VAL CA . 53000 1 204 . 1 . 1 27 27 VAL CB C 13 31.88427974 . . . . . . . . 164 VAL CB . 53000 1 205 . 1 . 1 27 27 VAL N N 15 111.9576762 0.02535287318 . . . . . . . 164 VAL N . 53000 1 206 . 1 . 1 28 28 PHE H H 1 8.488162627 0.00227168518 . . . . . . . 165 PHE H . 53000 1 207 . 1 . 1 28 28 PHE HA H 1 4.632122519 . . . . . . . . 165 PHE HA . 53000 1 208 . 1 . 1 28 28 PHE HB2 H 1 3.035513747 . . . . . . . . 165 PHE HB2 . 53000 1 209 . 1 . 1 28 28 PHE HB3 H 1 2.941595584 . . . . . . . . 165 PHE HB3 . 53000 1 210 . 1 . 1 28 28 PHE CA C 13 56.74160258 0.2675919926 . . . . . . . 165 PHE CA . 53000 1 211 . 1 . 1 28 28 PHE N N 15 125.8370392 0.06523547937 . . . . . . . 165 PHE N . 53000 1 212 . 1 . 1 29 29 ALA H H 1 8.132551844 0.003196142024 . . . . . . . 166 ALA H . 53000 1 213 . 1 . 1 29 29 ALA HB1 H 1 1.063232324 . . . . . . . . 166 ALA HB# . 53000 1 214 . 1 . 1 29 29 ALA HB2 H 1 1.063232324 . . . . . . . . 166 ALA HB# . 53000 1 215 . 1 . 1 29 29 ALA HB3 H 1 1.063232324 . . . . . . . . 166 ALA HB# . 53000 1 216 . 1 . 1 29 29 ALA N N 15 128.9706423 0.03838345114 . . . . . . . 166 ALA N . 53000 1 217 . 1 . 1 30 30 GLY H H 1 8.578449816 0.002226149463 . . . . . . . 167 GLY H . 53000 1 218 . 1 . 1 30 30 GLY HA2 H 1 4.04295182 . . . . . . . . 167 GLY HA2 . 53000 1 219 . 1 . 1 30 30 GLY HA3 H 1 3.664867425 . . . . . . . . 167 GLY HA3 . 53000 1 220 . 1 . 1 30 30 GLY N N 15 109.6191196 0.05487912308 . . . . . . . 167 GLY N . 53000 1 221 . 1 . 1 31 31 HIS H H 1 8.616764874 0.003675942891 . . . . . . . 168 HIS H . 53000 1 222 . 1 . 1 31 31 HIS HA H 1 4.890397467 . . . . . . . . 168 HIS HA . 53000 1 223 . 1 . 1 31 31 HIS HB2 H 1 3.631780538 . . . . . . . . 168 HIS HB# . 53000 1 224 . 1 . 1 31 31 HIS HB3 H 1 3.631780538 . . . . . . . . 168 HIS HB# . 53000 1 225 . 1 . 1 31 31 HIS C C 13 176.3133759 . . . . . . . . 168 HIS C . 53000 1 226 . 1 . 1 31 31 HIS CA C 13 56.49034066 0.200396692 . . . . . . . 168 HIS CA . 53000 1 227 . 1 . 1 31 31 HIS CB C 13 31.00812957 . . . . . . . . 168 HIS CB . 53000 1 228 . 1 . 1 31 31 HIS N N 15 120.0077589 0.00315536922 . . . . . . . 168 HIS N . 53000 1 229 . 1 . 1 32 32 LYS H H 1 8.329080462 0.0007566680795 . . . . . . . 169 LYS H . 53000 1 230 . 1 . 1 32 32 LYS HA H 1 3.857297674 . . . . . . . . 169 LYS HA . 53000 1 231 . 1 . 1 32 32 LYS C C 13 173.5026753 . . . . . . . . 169 LYS C . 53000 1 232 . 1 . 1 32 32 LYS N N 15 116.8852006 0.003447167653 . . . . . . . 169 LYS N . 53000 1 233 . 1 . 1 33 33 TYR H H 1 7.163485228 0.001872590583 . . . . . . . 170 TYR H . 53000 1 234 . 1 . 1 33 33 TYR HA H 1 5.922591768 . . . . . . . . 170 TYR HA . 53000 1 235 . 1 . 1 33 33 TYR HB2 H 1 3.32965305 . . . . . . . . 170 TYR HB2 . 53000 1 236 . 1 . 1 33 33 TYR HB3 H 1 2.425978174 . . . . . . . . 170 TYR HB3 . 53000 1 237 . 1 . 1 33 33 TYR C C 13 175.6577709 0.09010750375 . . . . . . . 170 TYR C . 53000 1 238 . 1 . 1 33 33 TYR CA C 13 55.26301899 0.1114121243 . . . . . . . 170 TYR CA . 53000 1 239 . 1 . 1 33 33 TYR CB C 13 43.57621423 . . . . . . . . 170 TYR CB . 53000 1 240 . 1 . 1 33 33 TYR N N 15 113.7140219 0.02437580751 . . . . . . . 170 TYR N . 53000 1 241 . 1 . 1 34 34 CYS H H 1 9.785079482 0.006037318837 . . . . . . . 171 CYS H . 53000 1 242 . 1 . 1 34 34 CYS HA H 1 4.982472055 . . . . . . . . 171 CYS HA . 53000 1 243 . 1 . 1 34 34 CYS HB2 H 1 3.342847347 . . . . . . . . 171 CYS HB2 . 53000 1 244 . 1 . 1 34 34 CYS HB3 H 1 2.800508281 . . . . . . . . 171 CYS HB3 . 53000 1 245 . 1 . 1 34 34 CYS C C 13 175.0564919 0.05369113285 . . . . . . . 171 CYS C . 53000 1 246 . 1 . 1 34 34 CYS CA C 13 58.42779089 0.1409699015 . . . . . . . 171 CYS CA . 53000 1 247 . 1 . 1 34 34 CYS CB C 13 32.64963568 0.2189174771 . . . . . . . 171 CYS CB . 53000 1 248 . 1 . 1 34 34 CYS N N 15 119.8886625 0.02712777961 . . . . . . . 171 CYS N . 53000 1 249 . 1 . 1 35 35 GLU H H 1 9.087070249 0.00322657454 . . . . . . . 172 GLU H . 53000 1 250 . 1 . 1 35 35 GLU HA H 1 3.74804346 . . . . . . . . 172 GLU HA . 53000 1 251 . 1 . 1 35 35 GLU C C 13 177.9380386 0.05345893753 . . . . . . . 172 GLU C . 53000 1 252 . 1 . 1 35 35 GLU CA C 13 59.78008605 0.1186405269 . . . . . . . 172 GLU CA . 53000 1 253 . 1 . 1 35 35 GLU CB C 13 29.36881419 . . . . . . . . 172 GLU CB . 53000 1 254 . 1 . 1 35 35 GLU N N 15 118.214406 0.02250925704 . . . . . . . 172 GLU N . 53000 1 255 . 1 . 1 36 36 ARG H H 1 7.995286239 0.003210050088 . . . . . . . 173 ARG H . 53000 1 256 . 1 . 1 36 36 ARG HA H 1 4.074097816 . . . . . . . . 173 ARG HA . 53000 1 257 . 1 . 1 36 36 ARG HG2 H 1 1.402009706 . . . . . . . . 173 ARG HG# . 53000 1 258 . 1 . 1 36 36 ARG HG3 H 1 1.402009706 . . . . . . . . 173 ARG HG# . 53000 1 259 . 1 . 1 36 36 ARG HD2 H 1 2.967215908 . . . . . . . . 173 ARG HD# . 53000 1 260 . 1 . 1 36 36 ARG HD3 H 1 2.967215908 . . . . . . . . 173 ARG HD# . 53000 1 261 . 1 . 1 36 36 ARG C C 13 177.6635007 . . . . . . . . 173 ARG C . 53000 1 262 . 1 . 1 36 36 ARG CA C 13 57.68601434 0.1191268186 . . . . . . . 173 ARG CA . 53000 1 263 . 1 . 1 36 36 ARG CB C 13 29.69852589 . . . . . . . . 173 ARG CB . 53000 1 264 . 1 . 1 36 36 ARG N N 15 117.3217823 0.0288299711 . . . . . . . 173 ARG N . 53000 1 265 . 1 . 1 37 37 HIS H H 1 7.921713543 0.002958506226 . . . . . . . 174 HIS H . 53000 1 266 . 1 . 1 37 37 HIS HA H 1 4.843438386 . . . . . . . . 174 HIS HA . 53000 1 267 . 1 . 1 37 37 HIS HB2 H 1 3.387706859 . . . . . . . . 174 HIS HB2 . 53000 1 268 . 1 . 1 37 37 HIS HB3 H 1 3.317268236 . . . . . . . . 174 HIS HB3 . 53000 1 269 . 1 . 1 37 37 HIS N N 15 118.1950634 0.02778164298 . . . . . . . 174 HIS N . 53000 1 270 . 1 . 1 38 38 MET H H 1 7.542005099 0.004784395 . . . . . . . 175 MET H . 53000 1 271 . 1 . 1 38 38 MET HA H 1 4.186011245 . . . . . . . . 175 MET HA . 53000 1 272 . 1 . 1 38 38 MET HB2 H 1 1.931975332 . . . . . . . . 175 MET HB# . 53000 1 273 . 1 . 1 38 38 MET HB3 H 1 1.931975332 . . . . . . . . 175 MET HB# . 53000 1 274 . 1 . 1 38 38 MET N N 15 119.1081188 0.01787850888 . . . . . . . 175 MET N . 53000 1 275 . 1 . 1 45 45 SER C C 13 174.3445149 . . . . . . . . 182 SER C . 53000 1 276 . 1 . 1 45 45 SER CA C 13 58.35138829 0.0213355553 . . . . . . . 182 SER CA . 53000 1 277 . 1 . 1 45 45 SER CB C 13 63.79443737 . . . . . . . . 182 SER CB . 53000 1 278 . 1 . 1 46 46 ARG H H 1 8.338781431 0.002159477037 . . . . . . . 183 ARG H . 53000 1 279 . 1 . 1 46 46 ARG HA H 1 4.35064677 . . . . . . . . 183 ARG HA . 53000 1 280 . 1 . 1 46 46 ARG HB2 H 1 1.861536709 . . . . . . . . 183 ARG HB2 . 53000 1 281 . 1 . 1 46 46 ARG HB3 H 1 1.744139006 . . . . . . . . 183 ARG HB3 . 53000 1 282 . 1 . 1 46 46 ARG HG2 H 1 1.603261761 . . . . . . . . 183 ARG HG# . 53000 1 283 . 1 . 1 46 46 ARG HG3 H 1 1.603261761 . . . . . . . . 183 ARG HG# . 53000 1 284 . 1 . 1 46 46 ARG HD2 H 1 3.175307877 . . . . . . . . 183 ARG HD# . 53000 1 285 . 1 . 1 46 46 ARG HD3 H 1 3.175307877 . . . . . . . . 183 ARG HD# . 53000 1 286 . 1 . 1 46 46 ARG C C 13 175.8771839 0.0009422900687 . . . . . . . 183 ARG C . 53000 1 287 . 1 . 1 46 46 ARG CA C 13 55.8952503 0.1700627393 . . . . . . . 183 ARG CA . 53000 1 288 . 1 . 1 46 46 ARG CB C 13 30.8997662 0.1083633786 . . . . . . . 183 ARG CB . 53000 1 289 . 1 . 1 46 46 ARG N N 15 122.9607778 0.00869652456 . . . . . . . 183 ARG N . 53000 1 290 . 1 . 1 47 47 LYS H H 1 8.339709876 0.001592487585 . . . . . . . 184 LYS H . 53000 1 291 . 1 . 1 47 47 LYS HA H 1 4.561683897 . . . . . . . . 184 LYS HA . 53000 1 292 . 1 . 1 47 47 LYS HB2 H 1 1.817069971 . . . . . . . . 184 LYS HB2 . 53000 1 293 . 1 . 1 47 47 LYS HB3 H 1 1.700718992 . . . . . . . . 184 LYS HB3 . 53000 1 294 . 1 . 1 47 47 LYS HG2 H 1 1.203 . . . . . . . . 184 LYS HG# . 53000 1 295 . 1 . 1 47 47 LYS HG3 H 1 1.203 . . . . . . . . 184 LYS HG# . 53000 1 296 . 1 . 1 47 47 LYS HD2 H 1 1.460590378 . . . . . . . . 184 LYS HD# . 53000 1 297 . 1 . 1 47 47 LYS HD3 H 1 1.460590378 . . . . . . . . 184 LYS HD# . 53000 1 298 . 1 . 1 47 47 LYS HE2 H 1 3.006120518 . . . . . . . . 184 LYS HE# . 53000 1 299 . 1 . 1 47 47 LYS HE3 H 1 3.006120518 . . . . . . . . 184 LYS HE# . 53000 1 300 . 1 . 1 47 47 LYS C C 13 174.5652761 . . . . . . . . 184 LYS C . 53000 1 301 . 1 . 1 47 47 LYS CA C 13 54.29720917 0.008952437563 . . . . . . . 184 LYS CA . 53000 1 302 . 1 . 1 47 47 LYS CB C 13 32.43071821 . . . . . . . . 184 LYS CB . 53000 1 303 . 1 . 1 47 47 LYS N N 15 124.2050208 0.01596783873 . . . . . . . 184 LYS N . 53000 1 304 . 1 . 1 48 48 PRO C C 13 176.7519 0.0009994525036 . . . . . . . 185 PRO C . 53000 1 305 . 1 . 1 48 48 PRO CA C 13 63.2882855 0.1013600035 . . . . . . . 185 PRO CA . 53000 1 306 . 1 . 1 48 48 PRO CB C 13 32.1010065 . . . . . . . . 185 PRO CB . 53000 1 307 . 1 . 1 49 49 VAL H H 1 8.130664408 0.0001423404344 . . . . . . . 186 VAL H . 53000 1 308 . 1 . 1 49 49 VAL HA H 1 4.068613541 . . . . . . . . 186 VAL HA . 53000 1 309 . 1 . 1 49 49 VAL HB H 1 2.049373036 . . . . . . . . 186 VAL HB . 53000 1 310 . 1 . 1 49 49 VAL HG11 H 1 0.9458346199 . . . . . . . . 186 VAL HG# . 53000 1 311 . 1 . 1 49 49 VAL HG12 H 1 0.9458346199 . . . . . . . . 186 VAL HG# . 53000 1 312 . 1 . 1 49 49 VAL HG13 H 1 0.9458346199 . . . . . . . . 186 VAL HG# . 53000 1 313 . 1 . 1 49 49 VAL HG21 H 1 0.9458346199 . . . . . . . . 186 VAL HG# . 53000 1 314 . 1 . 1 49 49 VAL HG22 H 1 0.9458346199 . . . . . . . . 186 VAL HG# . 53000 1 315 . 1 . 1 49 49 VAL HG23 H 1 0.9458346199 . . . . . . . . 186 VAL HG# . 53000 1 316 . 1 . 1 49 49 VAL C C 13 176.1324066 0.05204032083 . . . . . . . 186 VAL C . 53000 1 317 . 1 . 1 49 49 VAL CA C 13 62.46516052 0.08290185977 . . . . . . . 186 VAL CA . 53000 1 318 . 1 . 1 49 49 VAL CB C 13 32.68510661 0.2246664912 . . . . . . . 186 VAL CB . 53000 1 319 . 1 . 1 49 49 VAL N N 15 120.00685 0.006750598452 . . . . . . . 186 VAL N . 53000 1 320 . 1 . 1 50 50 GLU H H 1 8.487905722 0.001962114766 . . . . . . . 187 GLU H . 53000 1 321 . 1 . 1 50 50 GLU HA H 1 4.36724313 . . . . . . . . 187 GLU HA . 53000 1 322 . 1 . 1 50 50 GLU HB2 H 1 2.025893495 . . . . . . . . 187 GLU HB2 . 53000 1 323 . 1 . 1 50 50 GLU HB3 H 1 1.908495791 . . . . . . . . 187 GLU HB3 . 53000 1 324 . 1 . 1 50 50 GLU HG2 H 1 2.237209362 . . . . . . . . 187 GLU HG# . 53000 1 325 . 1 . 1 50 50 GLU HG3 H 1 2.237209362 . . . . . . . . 187 GLU HG# . 53000 1 326 . 1 . 1 50 50 GLU C C 13 176.2049942 0.0009994506836 . . . . . . . 187 GLU C . 53000 1 327 . 1 . 1 50 50 GLU CA C 13 56.44190731 0.1050890162 . . . . . . . 187 GLU CA . 53000 1 328 . 1 . 1 50 50 GLU CB C 13 30.31720661 0.1021659731 . . . . . . . 187 GLU CB . 53000 1 329 . 1 . 1 50 50 GLU N N 15 124.8210869 0.04079746201 . . . . . . . 187 GLU N . 53000 1 330 . 1 . 1 51 51 THR H H 1 8.271972035 0.0008228357548 . . . . . . . 188 THR H . 53000 1 331 . 1 . 1 51 51 THR HA H 1 4.585163437 . . . . . . . . 188 THR HA . 53000 1 332 . 1 . 1 51 51 THR HB H 1 4.139052163 . . . . . . . . 188 THR HB . 53000 1 333 . 1 . 1 51 51 THR HG21 H 1 1.227589109 . . . . . . . . 188 THR HG2# . 53000 1 334 . 1 . 1 51 51 THR HG22 H 1 1.227589109 . . . . . . . . 188 THR HG2# . 53000 1 335 . 1 . 1 51 51 THR HG23 H 1 1.227589109 . . . . . . . . 188 THR HG2# . 53000 1 336 . 1 . 1 51 51 THR C C 13 172.7237774 . . . . . . . . 188 THR C . 53000 1 337 . 1 . 1 51 51 THR CA C 13 60.10631503 0.1927648032 . . . . . . . 188 THR CA . 53000 1 338 . 1 . 1 51 51 THR CB C 13 69.58853371 . . . . . . . . 188 THR CB . 53000 1 339 . 1 . 1 51 51 THR N N 15 118.3470459 0.01696113635 . . . . . . . 188 THR N . 53000 1 340 . 1 . 1 52 52 PRO C C 13 177.0800435 0.0009994506836 . . . . . . . 189 PRO C . 53000 1 341 . 1 . 1 52 52 PRO CA C 13 63.2377345 0.168156187 . . . . . . . 189 PRO CA . 53000 1 342 . 1 . 1 52 52 PRO CB C 13 32.26586235 0.164855853 . . . . . . . 189 PRO CB . 53000 1 343 . 1 . 1 53 53 THR H H 1 8.323592522 0.002128033162 . . . . . . . 190 THR H . 53000 1 344 . 1 . 1 53 53 THR HA H 1 4.373847571 . . . . . . . . 190 THR HA . 53000 1 345 . 1 . 1 53 53 THR HB H 1 4.232970326 . . . . . . . . 190 THR HB . 53000 1 346 . 1 . 1 53 53 THR HG21 H 1 1.227589109 . . . . . . . . 190 THR HG2# . 53000 1 347 . 1 . 1 53 53 THR HG22 H 1 1.227589109 . . . . . . . . 190 THR HG2# . 53000 1 348 . 1 . 1 53 53 THR HG23 H 1 1.227589109 . . . . . . . . 190 THR HG2# . 53000 1 349 . 1 . 1 53 53 THR C C 13 174.6873029 0.01931418992 . . . . . . . 190 THR C . 53000 1 350 . 1 . 1 53 53 THR CA C 13 61.81062331 0.296046472 . . . . . . . 190 THR CA . 53000 1 351 . 1 . 1 53 53 THR CB C 13 69.69689709 0.1083633786 . . . . . . . 190 THR CB . 53000 1 352 . 1 . 1 53 53 THR N N 15 114.8093218 0.06830799198 . . . . . . . 190 THR N . 53000 1 353 . 1 . 1 54 54 THR H H 1 8.124757397 0.00313860268 . . . . . . . 191 THR H . 53000 1 354 . 1 . 1 54 54 THR HA H 1 4.397327111 . . . . . . . . 191 THR HA . 53000 1 355 . 1 . 1 54 54 THR HB H 1 4.209490785 . . . . . . . . 191 THR HB . 53000 1 356 . 1 . 1 54 54 THR HG21 H 1 1.180630027 . . . . . . . . 191 THR HG2# . 53000 1 357 . 1 . 1 54 54 THR HG22 H 1 1.180630027 . . . . . . . . 191 THR HG2# . 53000 1 358 . 1 . 1 54 54 THR HG23 H 1 1.180630027 . . . . . . . . 191 THR HG2# . 53000 1 359 . 1 . 1 54 54 THR C C 13 174.1277266 0.001601724335 . . . . . . . 191 THR C . 53000 1 360 . 1 . 1 54 54 THR CA C 13 61.87147173 0.2010597945 . . . . . . . 191 THR CA . 53000 1 361 . 1 . 1 54 54 THR CB C 13 69.91869439 0.1529925862 . . . . . . . 191 THR CB . 53000 1 362 . 1 . 1 54 54 THR N N 15 116.9093197 0.02721519778 . . . . . . . 191 THR N . 53000 1 363 . 1 . 1 55 55 VAL H H 1 8.20001794 0.002004414712 . . . . . . . 192 VAL H . 53000 1 364 . 1 . 1 55 55 VAL HA H 1 4.162531704 . . . . . . . . 192 VAL HA . 53000 1 365 . 1 . 1 55 55 VAL HB H 1 2.096332117 . . . . . . . . 192 VAL HB . 53000 1 366 . 1 . 1 55 55 VAL HG11 H 1 0.9223550791 . . . . . . . . 192 VAL HG# . 53000 1 367 . 1 . 1 55 55 VAL HG12 H 1 0.9223550791 . . . . . . . . 192 VAL HG# . 53000 1 368 . 1 . 1 55 55 VAL HG13 H 1 0.9223550791 . . . . . . . . 192 VAL HG# . 53000 1 369 . 1 . 1 55 55 VAL HG21 H 1 0.9223550791 . . . . . . . . 192 VAL HG# . 53000 1 370 . 1 . 1 55 55 VAL HG22 H 1 0.9223550791 . . . . . . . . 192 VAL HG# . 53000 1 371 . 1 . 1 55 55 VAL HG23 H 1 0.9223550791 . . . . . . . . 192 VAL HG# . 53000 1 372 . 1 . 1 55 55 VAL C C 13 174.9775133 0.03435820734 . . . . . . . 192 VAL C . 53000 1 373 . 1 . 1 55 55 VAL CA C 13 62.13276465 0.1419005747 . . . . . . . 192 VAL CA . 53000 1 374 . 1 . 1 55 55 VAL CB C 13 32.85425485 0.1471005902 . . . . . . . 192 VAL CB . 53000 1 375 . 1 . 1 55 55 VAL N N 15 122.5749161 0.01045623934 . . . . . . . 192 VAL N . 53000 1 376 . 1 . 1 56 56 ASN H H 1 8.042095957 0.002306830048 . . . . . . . 193 ASN H . 53000 1 377 . 1 . 1 56 56 ASN HA H 1 4.467765734 . . . . . . . . 193 ASN HA . 53000 1 378 . 1 . 1 56 56 ASN HB2 H 1 2.753759258 . . . . . . . . 193 ASN HB2 . 53000 1 379 . 1 . 1 56 56 ASN HB3 H 1 2.659841095 . . . . . . . . 193 ASN HB3 . 53000 1 380 . 1 . 1 56 56 ASN C C 13 179.3780475 . . . . . . . . 193 ASN C . 53000 1 381 . 1 . 1 56 56 ASN CA C 13 54.79717829 0.03751690913 . . . . . . . 193 ASN CA . 53000 1 382 . 1 . 1 56 56 ASN CB C 13 40.62729516 . . . . . . . . 193 ASN CB . 53000 1 383 . 1 . 1 56 56 ASN N N 15 127.7324661 0.01242186303 . . . . . . . 193 ASN N . 53000 1 stop_ save_