data_51614 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51614 _Entry.Title ; FUS ZnF Domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-09-06 _Entry.Accession_date 2022-09-06 _Entry.Last_release_date 2022-09-06 _Entry.Original_release_date 2022-09-06 _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 'FUS ZnF Domain, made by chemical synthesis, with Zn++ bound but not RNA.' _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 Sara Felix . . . . 51614 2 Javier Oroz . . . . 51614 3 Eurico Cabrita . . . 0000-0002-4187-165X 51614 4 Douglas Laurents . . . . 51614 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51614 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 53 51614 '1H chemical shifts' 158 51614 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 . . 2023-02-27 . original BMRB . 51614 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51614 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36453011 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Fused in sarcoma undergoes cold denaturation: Implications for phase separation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein science' _Citation.Journal_volume 32 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1469-896X _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 e4521 _Citation.Page_last e4521 _Citation.Year 2023 _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 Sara Felix . . . . 51614 1 2 Douglas Laurents . . . . 51614 1 3 Javier Oroz . . . . 51614 1 4 Eurico Cabrita . . . . 51614 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'FUS Zinc Finger Zinc' 51614 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51614 _Assembly.ID 1 _Assembly.Name 'FUS ZnF' _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 4235.9 _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 'FUS ZnF' 1 $entity_1 . . yes native no no . . . 51614 1 2 ZN 2 $entity_ZN . . no native no no . . . 51614 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'RNA binding' 51614 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51614 _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 ; XGQQRAGDWKCPNPTCENMN FSWRNECNQCKAPKPDGX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq G1-Q2-Q3.etc _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 38 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Synthetic peptide with the N-terminus acetylated and the C-terminus amidated.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'RNA binding' 51614 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 . 51614 1 2 1 GLY . 51614 1 3 2 GLN . 51614 1 4 3 GLN . 51614 1 5 4 ARG . 51614 1 6 5 ALA . 51614 1 7 6 GLY . 51614 1 8 7 ASP . 51614 1 9 8 TRP . 51614 1 10 9 LYS . 51614 1 11 10 CYS . 51614 1 12 11 PRO . 51614 1 13 12 ASN . 51614 1 14 13 PRO . 51614 1 15 14 THR . 51614 1 16 15 CYS . 51614 1 17 16 GLU . 51614 1 18 17 ASN . 51614 1 19 18 MET . 51614 1 20 19 ASN . 51614 1 21 20 PHE . 51614 1 22 21 SER . 51614 1 23 22 TRP . 51614 1 24 23 ARG . 51614 1 25 24 ASN . 51614 1 26 25 GLU . 51614 1 27 26 CYS . 51614 1 28 27 ASN . 51614 1 29 28 GLN . 51614 1 30 29 CYS . 51614 1 31 30 LYS . 51614 1 32 31 ALA . 51614 1 33 32 PRO . 51614 1 34 33 LYS . 51614 1 35 34 PRO . 51614 1 36 35 ASP . 51614 1 37 36 GLY . 51614 1 38 37 NH2 . 51614 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 51614 1 . GLY 2 2 51614 1 . GLN 3 3 51614 1 . GLN 4 4 51614 1 . ARG 5 5 51614 1 . ALA 6 6 51614 1 . GLY 7 7 51614 1 . ASP 8 8 51614 1 . TRP 9 9 51614 1 . LYS 10 10 51614 1 . CYS 11 11 51614 1 . PRO 12 12 51614 1 . ASN 13 13 51614 1 . PRO 14 14 51614 1 . THR 15 15 51614 1 . CYS 16 16 51614 1 . GLU 17 17 51614 1 . ASN 18 18 51614 1 . MET 19 19 51614 1 . ASN 20 20 51614 1 . PHE 21 21 51614 1 . SER 22 22 51614 1 . TRP 23 23 51614 1 . ARG 24 24 51614 1 . ASN 25 25 51614 1 . GLU 26 26 51614 1 . CYS 27 27 51614 1 . ASN 28 28 51614 1 . GLN 29 29 51614 1 . CYS 30 30 51614 1 . LYS 31 31 51614 1 . ALA 32 32 51614 1 . PRO 33 33 51614 1 . LYS 34 34 51614 1 . PRO 35 35 51614 1 . ASP 36 36 51614 1 . GLY 37 37 51614 1 . NH2 38 38 51614 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 51614 _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 51614 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 51614 2 ZN 'Three letter code' 51614 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 51614 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 51614 _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 . . . . . . . . . . . . . 51614 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 51614 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . 'Purified by HPLC with a gradient of H2O/TFA versus CH3CN/TFA. Purity = 97.6%.' 51614 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 51614 _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 51614 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 51614 ZN [Zn++] SMILES CACTVS 3.341 51614 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 51614 ZN [Zn+2] SMILES ACDLabs 10.04 51614 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 51614 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51614 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 51614 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51614 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 . 51614 ZN stop_ save_ save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 51614 _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 51614 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 51614 ACE CC=O SMILES_CANONICAL CACTVS 3.341 51614 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51614 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 51614 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 51614 ACE O=CC SMILES ACDLabs 10.04 51614 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 51614 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51614 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 . 51614 ACE O O O O . O . . N 0 . . . 1 N N . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 51614 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 N N . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 51614 ACE H H H H . H . . N 0 . . . 1 N N . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 51614 ACE H1 H1 H1 1H . H . . N 0 . . . 1 N N . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 51614 ACE H2 H2 H2 2H . H . . N 0 . . . 1 N N . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 51614 ACE H3 H3 H3 3H . H . . N 0 . . . 1 N N . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 51614 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 . 51614 ACE 2 . SING C CH3 N N 2 . 51614 ACE 3 . SING C H N N 3 . 51614 ACE 4 . SING CH3 H1 N N 4 . 51614 ACE 5 . SING CH3 H2 N N 5 . 51614 ACE 6 . SING CH3 H3 N N 6 . 51614 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 51614 _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 51614 NH2 N SMILES ACDLabs 10.04 51614 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 51614 NH2 [NH2] SMILES CACTVS 3.341 51614 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 51614 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 51614 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51614 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 51614 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 . 51614 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 51614 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 51614 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 . 51614 NH2 2 . SING N HN2 N N 2 . 51614 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51614 _Sample.ID 1 _Sample.Name 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.175 mM FUS ZnF in 20 mM deuterated sodium acetate, 100 mM sodium chloride, 2 mM zinc cloride, 10% D2O, 0.05 mM DSS.' _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 'FUS ZnF' 'natural abundance' . . 1 $entity_1 . . 0.175 . . mM 0.01 . . . 51614 1 2 ZnCl2 'natural abundance' . . 2 $entity_ZN . . 2 . . mM 0.1 . . . 51614 1 3 'deuterated sodium acetate' 'natural abundance' . . . . . . 20 . . mM . . . . 51614 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51614 1 5 DSS 'natural abundance' . . . . . . 0.05 . . mM . . . . 51614 1 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 51614 _Sample.ID 2 _Sample.Name 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.923 mM FUS ZnF in 20 mM deuterated sodium acetate, 100 mM sodium chloride, 2 mM zinc cloride, 10% D2O, 0.05 mM DSS.' _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 'FUS ZnF' 'natural abundance' . . 1 $entity_1 . . 0.923 . . mM 0.02 . . . 51614 2 2 ZnCl2 'natural abundance' . . 2 $entity_ZN . . 2 . . mM 0.1 . . . 51614 2 3 'deuterated sodium acetate' 'natural abundance' . . . . . . 20 . . mM . . . . 51614 2 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51614 2 5 DSS 'natural abundance' . . . . . . 0.05 . . mM . . . . 51614 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 51614 _Sample.ID 3 _Sample.Name 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.7 mM FUS ZnF in 20 mM deuterated sodium acetate, 100 mM sodium chloride, 2 mM zinc cloride, 10% D2O, 0.05 mM DSS.' _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 'FUS ZnF' 'natural abundance' . . 1 $entity_1 . . 0.175 . . mM 0.01 . . . 51614 3 2 ZnCl2 'natural abundance' . . 2 $entity_ZN . . 2 . . mM 0.1 . . . 51614 3 3 'deuterated sodium acetate' 'natural abundance' . . . . . . 20 . . mM . . . . 51614 3 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51614 3 5 DSS 'natural abundance' . . . . . . 0.05 . . mM . . . . 51614 3 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 51614 _Sample_condition_list.ID 1 _Sample_condition_list.Name 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.2481 0.01 M 51614 1 pH 6.53 0.02 pH 51614 1 pressure 0.93 . atm 51614 1 temperature 293.2 0.1 K 51614 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51614 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.8 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51614 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51614 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 1.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51614 2 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 51614 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 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 51614 _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 '1D 1H' no no no . . . . . . . . . . 2 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51614 1 2 '2D 1H-13C HSQC' no no no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51614 1 3 '2D 1H-1H NOESY' no no no . . . . . . . . . . 2 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51614 1 4 '2D 1H-1H TOCSY' no no no . . . . . . . . . . 2 $sample_5 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51614 1 stop_ save_ save_computing_platform_1 _Computing_platform.Sf_category computing_platform _Computing_platform.Sf_framecode computing_platform_1 _Computing_platform.Entry_ID 51614 _Computing_platform.ID 1 _Computing_platform.Name . _Computing_platform.Reference_ID . _Computing_platform.Site . _Computing_platform.Site_reference_ID . _Computing_platform.Details 'Processing done locally on in-house PCs' 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 51614 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'Chemical Shifts Set 1' _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 51614 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51614 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 51614 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name FUS_ZnF_chemical_shifts _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 2 '2D 1H-13C HSQC' . . . 51614 1 3 '2D 1H-1H NOESY' . . . 51614 1 4 '2D 1H-1H TOCSY' . . . 51614 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 . . 51614 1 2 $software_2 . . 51614 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 HA2 H 1 3.94 0.02 . 2 . . . . . 1 GLY HA2 . 51614 1 2 . 1 . 1 2 2 GLY HA3 H 1 3.94 0.02 . 2 . . . . . 1 GLY HA3 . 51614 1 3 . 1 . 1 2 2 GLY CA C 13 45.1 0.1 . 1 . . . . . 1 GLY CA . 51614 1 4 . 1 . 1 3 3 GLN H H 1 8.46 0.002 . 1 . . . . . 2 GLN H . 51614 1 5 . 1 . 1 3 3 GLN HA H 1 4.35 0.004 . 1 . . . . . 2 GLN HA . 51614 1 6 . 1 . 1 3 3 GLN HB2 H 1 2.12 0.004 . 2 . . . . . 2 GLN HB2 . 51614 1 7 . 1 . 1 3 3 GLN HB3 H 1 1.99 0.004 . 2 . . . . . 2 GLN HB3 . 51614 1 8 . 1 . 1 3 3 GLN HG2 H 1 2.38 0.004 . 2 . . . . . 2 GLN HG2 . 51614 1 9 . 1 . 1 3 3 GLN HG3 H 1 2.38 0.004 . 2 . . . . . 2 GLN HG3 . 51614 1 10 . 1 . 1 3 3 GLN CA C 13 56.0 0.1 . 1 . . . . . 2 GLN CA . 51614 1 11 . 1 . 1 4 4 GLN H H 1 8.56 0.002 . 1 . . . . . 3 GLN H . 51614 1 12 . 1 . 1 4 4 GLN HA H 1 4.34 0.004 . 1 . . . . . 3 GLN HA . 51614 1 13 . 1 . 1 4 4 GLN HB2 H 1 2.13 0.004 . 2 . . . . . 3 GLN HB2 . 51614 1 14 . 1 . 1 4 4 GLN HB3 H 1 2.02 0.004 . 2 . . . . . 3 GLN HB3 . 51614 1 15 . 1 . 1 4 4 GLN HG2 H 1 2.39 0.004 . 2 . . . . . 3 GLN HG2 . 51614 1 16 . 1 . 1 4 4 GLN HG3 H 1 2.39 0.004 . 2 . . . . . 3 GLN HG3 . 51614 1 17 . 1 . 1 4 4 GLN CA C 13 55.9 0.1 . 1 . . . . . 3 GLN CA . 51614 1 18 . 1 . 1 5 5 ARG H H 1 8.52 0.002 . 1 . . . . . 4 ARG H . 51614 1 19 . 1 . 1 5 5 ARG HA H 1 4.41 0.004 . 1 . . . . . 4 ARG HA . 51614 1 20 . 1 . 1 5 5 ARG HB2 H 1 1.94 0.004 . 2 . . . . . 4 ARG HB2 . 51614 1 21 . 1 . 1 5 5 ARG HB3 H 1 1.81 0.004 . 2 . . . . . 4 ARG HB3 . 51614 1 22 . 1 . 1 5 5 ARG HG2 H 1 1.68 0.004 . 2 . . . . . 4 ARG HG2 . 51614 1 23 . 1 . 1 5 5 ARG HG3 H 1 1.68 0.004 . 2 . . . . . 4 ARG HG3 . 51614 1 24 . 1 . 1 5 5 ARG HD2 H 1 3.27 0.01 . 5 . . . . . 4 ARG HD2 . 51614 1 25 . 1 . 1 5 5 ARG HD3 H 1 3.27 0.01 . 5 . . . . . 4 ARG HD3 . 51614 1 26 . 1 . 1 5 5 ARG CA C 13 55.3 0.1 . 1 . . . . . 4 ARG CA . 51614 1 27 . 1 . 1 5 5 ARG CB C 13 27.3 0.1 . 1 . . . . . 4 ARG CB . 51614 1 28 . 1 . 1 5 5 ARG CD C 13 43.2 0.1 . 1 . . . . . 4 ARG CD . 51614 1 29 . 1 . 1 6 6 ALA H H 1 8.49 0.002 . 1 . . . . . 5 ALA H . 51614 1 30 . 1 . 1 6 6 ALA HA H 1 4.38 0.004 . 1 . . . . . 5 ALA HA . 51614 1 31 . 1 . 1 6 6 ALA HB1 H 1 1.43 0.004 . 1 . . . . . 5 ALA MB . 51614 1 32 . 1 . 1 6 6 ALA HB2 H 1 1.43 0.004 . 1 . . . . . 5 ALA MB . 51614 1 33 . 1 . 1 6 6 ALA HB3 H 1 1.43 0.004 . 1 . . . . . 5 ALA MB . 51614 1 34 . 1 . 1 6 6 ALA CA C 13 52.7 0.1 . 1 . . . . . 5 ALA CA . 51614 1 35 . 1 . 1 6 6 ALA CB C 13 19.1 0.1 . 1 . . . . . 5 ALA CB . 51614 1 36 . 1 . 1 7 7 GLY H H 1 8.57 0.02 . 1 . . . . . 6 GLY H . 51614 1 37 . 1 . 1 7 7 GLY HA2 H 1 4.05 0.04 . 2 . . . . . 6 GLY HA2 . 51614 1 38 . 1 . 1 7 7 GLY HA3 H 1 4.05 0.04 . 2 . . . . . 6 GLY HA3 . 51614 1 39 . 1 . 1 7 7 GLY CA C 13 45.0 0.1 . 1 . . . . . 6 GLY CA . 51614 1 40 . 1 . 1 8 8 ASP H H 1 7.51 0.02 . 1 . . . . . 7 ASP H . 51614 1 41 . 1 . 1 8 8 ASP HA H 1 4.35 0.04 . 1 . . . . . 7 ASP HA . 51614 1 42 . 1 . 1 8 8 ASP CA C 13 55.9 0.1 . 1 . . . . . 7 ASP CA . 51614 1 43 . 1 . 1 9 9 TRP H H 1 7.80 0.002 . 1 . . . . . 8 TRP H . 51614 1 44 . 1 . 1 9 9 TRP HA H 1 5.05 0.004 . 1 . . . . . 8 TRP HA . 51614 1 45 . 1 . 1 9 9 TRP HB2 H 1 3.28 0.004 . 2 . . . . . 8 TRP HB2 . 51614 1 46 . 1 . 1 9 9 TRP HB3 H 1 3.06 0.004 . 2 . . . . . 8 TRP HB3 . 51614 1 47 . 1 . 1 9 9 TRP HD1 H 1 7.02 0.005 . 1 . . . . . 8 TRP HD1 . 51614 1 48 . 1 . 1 9 9 TRP HE1 H 1 9.50 0.005 . 1 . . . . . 8 TRP HE1 . 51614 1 49 . 1 . 1 9 9 TRP HE3 H 1 7.35 0.005 . 1 . . . . . 8 TRP HE3 . 51614 1 50 . 1 . 1 9 9 TRP HZ2 H 1 6.59 0.005 . 1 . . . . . 8 TRP HZ2 . 51614 1 51 . 1 . 1 9 9 TRP HZ3 H 1 6.86 0.005 . 1 . . . . . 8 TRP HZ3 . 51614 1 52 . 1 . 1 9 9 TRP HH2 H 1 6.93 0.005 . 1 . . . . . 8 TRP HH2 . 51614 1 53 . 1 . 1 9 9 TRP CA C 13 53.5 0.1 . 1 . . . . . 8 TRP CA . 51614 1 54 . 1 . 1 9 9 TRP CB C 13 30.9 0.1 . 1 . . . . . 8 TRP CB . 51614 1 55 . 1 . 1 10 10 LYS H H 1 8.84 0.002 . 1 . . . . . 9 LYS H . 51614 1 56 . 1 . 1 10 10 LYS HA H 1 4.39 0.004 . 1 . . . . . 9 LYS HA . 51614 1 57 . 1 . 1 10 10 LYS HB2 H 1 1.73 0.004 . 2 . . . . . 9 LYS HB2 . 51614 1 58 . 1 . 1 10 10 LYS HB3 H 1 1.73 0.004 . 2 . . . . . 9 LYS HB3 . 51614 1 59 . 1 . 1 10 10 LYS HE2 H 1 2.96 0.01 . 5 . . . . . 9 LYS HE2 . 51614 1 60 . 1 . 1 10 10 LYS HE3 H 1 2.96 0.01 . 5 . . . . . 9 LYS HE3 . 51614 1 61 . 1 . 1 10 10 LYS CA C 13 55.7 0.1 . 1 . . . . . 9 LYS CA . 51614 1 62 . 1 . 1 10 10 LYS CE C 13 41.8 0.1 . 5 . . . . . 9 LYS CE . 51614 1 63 . 1 . 1 12 12 PRO HA H 1 4.68 0.01 . 5 . . . . . 11 PRO HA . 51614 1 64 . 1 . 1 12 12 PRO CA C 13 62.1 0.1 . 5 . . . . . 11 PRO CA . 51614 1 65 . 1 . 1 13 13 ASN H H 1 9.29 0.002 . 1 . . . . . 12 ASN H . 51614 1 66 . 1 . 1 13 13 ASN HA H 1 4.91 0.004 . 1 . . . . . 12 ASN HA . 51614 1 67 . 1 . 1 13 13 ASN HB2 H 1 2.80 0.004 . 2 . . . . . 12 ASN HB2 . 51614 1 68 . 1 . 1 13 13 ASN HB3 H 1 2.80 0.004 . 2 . . . . . 12 ASN HB3 . 51614 1 69 . 1 . 1 13 13 ASN CA C 13 50.9 0.1 . 1 . . . . . 12 ASN CA . 51614 1 70 . 1 . 1 13 13 ASN CB C 13 38.9 0.1 . 1 . . . . . 12 ASN CB . 51614 1 71 . 1 . 1 14 14 PRO HA H 1 4.60 0.01 . 5 . . . . . 13 PRO HA . 51614 1 72 . 1 . 1 14 14 PRO CA C 13 63.6 0.1 . 5 . . . . . 13 PRO CA . 51614 1 73 . 1 . 1 15 15 THR H H 1 7.84 0.002 . 1 . . . . . 14 THR H . 51614 1 74 . 1 . 1 15 15 THR HA H 1 4.49 0.004 . 1 . . . . . 14 THR HA . 51614 1 75 . 1 . 1 15 15 THR HB H 1 4.43 0.004 . 1 . . . . . 14 THR HB . 51614 1 76 . 1 . 1 15 15 THR HG21 H 1 1.21 0.004 . 1 . . . . . 14 THR MG . 51614 1 77 . 1 . 1 15 15 THR HG22 H 1 1.21 0.004 . 1 . . . . . 14 THR MG . 51614 1 78 . 1 . 1 15 15 THR HG23 H 1 1.21 0.004 . 1 . . . . . 14 THR MG . 51614 1 79 . 1 . 1 15 15 THR CA C 13 64.4 0.1 . 1 . . . . . 14 THR CA . 51614 1 80 . 1 . 1 15 15 THR CB C 13 68.8 0.1 . 1 . . . . . 14 THR CB . 51614 1 81 . 1 . 1 15 15 THR CG2 C 13 21.6 0.1 . 1 . . . . . 14 THR CG2 . 51614 1 82 . 1 . 1 16 16 CYS H H 1 8.01 0.002 . 1 . . . . . 15 CYS H . 51614 1 83 . 1 . 1 16 16 CYS HA H 1 4.39 0.004 . 1 . . . . . 15 CYS HA . 51614 1 84 . 1 . 1 16 16 CYS HB2 H 1 3.18 0.004 . 2 . . . . . 15 CYS HB2 . 51614 1 85 . 1 . 1 16 16 CYS HB3 H 1 2.59 0.004 . 2 . . . . . 15 CYS HB3 . 51614 1 86 . 1 . 1 16 16 CYS CA C 13 60.1 0.1 . 1 . . . . . 15 CYS CA . 51614 1 87 . 1 . 1 17 17 GLU H H 1 7.79 0.002 . 1 . . . . . 16 GLU H . 51614 1 88 . 1 . 1 17 17 GLU HA H 1 4.27 0.004 . 1 . . . . . 16 GLU HA . 51614 1 89 . 1 . 1 17 17 GLU HB2 H 1 2.08 0.005 . 2 . . . . . 16 GLU HB2 . 51614 1 90 . 1 . 1 17 17 GLU HB3 H 1 2.08 0.005 . 2 . . . . . 16 GLU HB3 . 51614 1 91 . 1 . 1 18 18 ASN H H 1 8.45 0.002 . 1 . . . . . 17 ASN H . 51614 1 92 . 1 . 1 18 18 ASN HA H 1 4.31 0.004 . 1 . . . . . 17 ASN HA . 51614 1 93 . 1 . 1 18 18 ASN HB2 H 1 2.65 0.004 . 2 . . . . . 17 ASN HB2 . 51614 1 94 . 1 . 1 18 18 ASN HB3 H 1 2.53 0.004 . 2 . . . . . 17 ASN HB3 . 51614 1 95 . 1 . 1 18 18 ASN CA C 13 54.6 0.1 . 1 . . . . . 17 ASN CA . 51614 1 96 . 1 . 1 19 19 MET H H 1 7.97 0.002 . 1 . . . . . 18 MET H . 51614 1 97 . 1 . 1 19 19 MET HA H 1 4.71 0.004 . 1 . . . . . 18 MET HA . 51614 1 98 . 1 . 1 19 19 MET HB2 H 1 1.78 0.004 . 2 . . . . . 18 MET HB2 . 51614 1 99 . 1 . 1 19 19 MET HB3 H 1 1.62 0.004 . 2 . . . . . 18 MET HB3 . 51614 1 100 . 1 . 1 19 19 MET HG2 H 1 2.47 0.004 . 2 . . . . . 18 MET HG2 . 51614 1 101 . 1 . 1 19 19 MET HG3 H 1 2.47 0.004 . 2 . . . . . 18 MET HG3 . 51614 1 102 . 1 . 1 19 19 MET HE1 H 1 1.82 0.005 . 1 . . . . . 18 MET ME . 51614 1 103 . 1 . 1 19 19 MET HE2 H 1 1.82 0.005 . 1 . . . . . 18 MET ME . 51614 1 104 . 1 . 1 19 19 MET HE3 H 1 1.82 0.005 . 1 . . . . . 18 MET ME . 51614 1 105 . 1 . 1 19 19 MET CA C 13 53.0 0.1 . 1 . . . . . 18 MET CA . 51614 1 106 . 1 . 1 19 19 MET CG C 13 31.2 0.1 . 1 . . . . . 18 MET CG . 51614 1 107 . 1 . 1 19 19 MET CE C 13 15.1 0.1 . 1 . . . . . 18 MET CE . 51614 1 108 . 1 . 1 20 20 ASN H H 1 8.61 0.002 . 1 . . . . . 19 ASN H . 51614 1 109 . 1 . 1 20 20 ASN HA H 1 4.32 0.004 . 1 . . . . . 19 ASN HA . 51614 1 110 . 1 . 1 20 20 ASN HB2 H 1 1.27 0.004 . 2 . . . . . 19 ASN HB2 . 51614 1 111 . 1 . 1 20 20 ASN HB3 H 1 0.10 0.004 . 2 . . . . . 19 ASN HB3 . 51614 1 112 . 1 . 1 20 20 ASN CA C 13 53.8 0.1 . 1 . . . . . 19 ASN CA . 51614 1 113 . 1 . 1 20 20 ASN CB C 13 43.9 0.1 . 1 . . . . . 19 ASN CB . 51614 1 114 . 1 . 1 21 21 PHE H H 1 6.78 0.002 . 1 . . . . . 20 PHE H . 51614 1 115 . 1 . 1 21 21 PHE HA H 1 4.50 0.004 . 1 . . . . . 20 PHE HA . 51614 1 116 . 1 . 1 21 21 PHE CA C 13 56.3 0.1 . 1 . . . . . 20 PHE CA . 51614 1 117 . 1 . 1 22 22 SER H H 1 9.28 0.002 . 1 . . . . . 21 SER H . 51614 1 118 . 1 . 1 22 22 SER HA H 1 4.20 0.004 . 1 . . . . . 21 SER HA . 51614 1 119 . 1 . 1 22 22 SER HB2 H 1 3.99 0.004 . 2 . . . . . 21 SER HB2 . 51614 1 120 . 1 . 1 22 22 SER HB3 H 1 3.99 0.004 . 2 . . . . . 21 SER HB3 . 51614 1 121 . 1 . 1 22 22 SER CA C 13 61.3 0.1 . 1 . . . . . 21 SER CA . 51614 1 122 . 1 . 1 22 22 SER CB C 13 63.1 0.1 . 1 . . . . . 21 SER CB . 51614 1 123 . 1 . 1 23 23 TRP H H 1 6.82 0.002 . 1 . . . . . 22 TRP H . 51614 1 124 . 1 . 1 23 23 TRP HA H 1 4.68 0.004 . 1 . . . . . 22 TRP HA . 51614 1 125 . 1 . 1 23 23 TRP HB2 H 1 3.26 0.004 . 2 . . . . . 22 TRP HB2 . 51614 1 126 . 1 . 1 23 23 TRP HB3 H 1 3.26 0.004 . 2 . . . . . 22 TRP HB3 . 51614 1 127 . 1 . 1 23 23 TRP HD1 H 1 7.35 0.005 . 1 . . . . . 22 TRP HD1 . 51614 1 128 . 1 . 1 23 23 TRP HE1 H 1 10.18 0.005 . 1 . . . . . 22 TRP HE1 . 51614 1 129 . 1 . 1 23 23 TRP HE3 H 1 7.46 0.01 . 4 . . . . . 22 TRP HE3 . 51614 1 130 . 1 . 1 23 23 TRP HZ2 H 1 7.17 0.005 . 1 . . . . . 22 TRP HZ2 . 51614 1 131 . 1 . 1 23 23 TRP HZ3 H 1 7.40 0.01 . 4 . . . . . 22 TRP HZ3 . 51614 1 132 . 1 . 1 23 23 TRP HH2 H 1 7.46 0.01 . 1 . . . . . 22 TRP HH2 . 51614 1 133 . 1 . 1 23 23 TRP CA C 13 55.7 0.1 . 1 . . . . . 22 TRP CA . 51614 1 134 . 1 . 1 23 23 TRP CB C 13 28.1 0.1 . 1 . . . . . 22 TRP CB . 51614 1 135 . 1 . 1 24 24 ARG H H 1 7.84 0.002 . 1 . . . . . 23 ARG H . 51614 1 136 . 1 . 1 24 24 ARG HA H 1 4.48 0.004 . 1 . . . . . 23 ARG HA . 51614 1 137 . 1 . 1 24 24 ARG HB2 H 1 2.05 0.004 . 2 . . . . . 23 ARG HB2 . 51614 1 138 . 1 . 1 24 24 ARG HB3 H 1 1.89 0.004 . 2 . . . . . 23 ARG HB3 . 51614 1 139 . 1 . 1 24 24 ARG HD2 H 1 3.27 0.01 . 5 . . . . . 23 ARG HD2 . 51614 1 140 . 1 . 1 24 24 ARG HD3 H 1 3.27 0.01 . 5 . . . . . 23 ARG HD3 . 51614 1 141 . 1 . 1 24 24 ARG CD C 13 43.2 0.1 . 5 . . . . . 23 ARG CD . 51614 1 142 . 1 . 1 25 25 ASN H H 1 9.14 0.002 . 1 . . . . . 24 ASN H . 51614 1 143 . 1 . 1 25 25 ASN HA H 1 4.75 0.004 . 1 . . . . . 24 ASN HA . 51614 1 144 . 1 . 1 25 25 ASN HB2 H 1 2.90 0.004 . 2 . . . . . 24 ASN HB2 . 51614 1 145 . 1 . 1 25 25 ASN HB3 H 1 2.83 0.004 . 2 . . . . . 24 ASN HB3 . 51614 1 146 . 1 . 1 25 25 ASN CA C 13 53.2 0.1 . 1 . . . . . 24 ASN CA . 51614 1 147 . 1 . 1 26 26 GLU H H 1 7.71 0.002 . 1 . . . . . 25 GLU H . 51614 1 148 . 1 . 1 26 26 GLU HA H 1 5.18 0.004 . 1 . . . . . 25 GLU HA . 51614 1 149 . 1 . 1 26 26 GLU HB2 H 1 1.97 0.004 . 2 . . . . . 25 GLU HB2 . 51614 1 150 . 1 . 1 26 26 GLU HB3 H 1 1.78 0.004 . 2 . . . . . 25 GLU HB3 . 51614 1 151 . 1 . 1 26 26 GLU CA C 13 53.9 0.1 . 1 . . . . . 25 GLU CA . 51614 1 152 . 1 . 1 27 27 CYS H H 1 9.56 0.002 . 1 . . . . . 26 CYS H . 51614 1 153 . 1 . 1 27 27 CYS HA H 1 4.04 0.004 . 1 . . . . . 26 CYS HA . 51614 1 154 . 1 . 1 27 27 CYS HB2 H 1 3.32 0.004 . 2 . . . . . 26 CYS HB2 . 51614 1 155 . 1 . 1 27 27 CYS HB3 H 1 3.19 0.004 . 2 . . . . . 26 CYS HB3 . 51614 1 156 . 1 . 1 27 27 CYS CA C 13 58.4 0.1 . 1 . . . . . 26 CYS CA . 51614 1 157 . 1 . 1 28 28 ASN H H 1 8.66 0.002 . 1 . . . . . 27 ASN H . 51614 1 158 . 1 . 1 28 28 ASN HA H 1 4.45 0.004 . 1 . . . . . 27 ASN HA . 51614 1 159 . 1 . 1 28 28 ASN HB2 H 1 2.80 0.004 . 2 . . . . . 27 ASN HB2 . 51614 1 160 . 1 . 1 28 28 ASN HB3 H 1 2.54 0.004 . 2 . . . . . 27 ASN HB3 . 51614 1 161 . 1 . 1 28 28 ASN CA C 13 55.4 0.1 . 1 . . . . . 27 ASN CA . 51614 1 162 . 1 . 1 29 29 GLN H H 1 9.22 0.002 . 1 . . . . . 28 GLN H . 51614 1 163 . 1 . 1 29 29 GLN HA H 1 4.41 0.004 . 1 . . . . . 28 GLN HA . 51614 1 164 . 1 . 1 29 29 GLN HB2 H 1 2.08 0.004 . 2 . . . . . 28 GLN HB2 . 51614 1 165 . 1 . 1 29 29 GLN HB3 H 1 1.85 0.005 . 2 . . . . . 28 GLN HB3 . 51614 1 166 . 1 . 1 29 29 GLN CA C 13 57.2 0.1 . 1 . . . . . 28 GLN CA . 51614 1 167 . 1 . 1 30 30 CYS H H 1 8.22 0.002 . 1 . . . . . 29 CYS H . 51614 1 168 . 1 . 1 30 30 CYS HA H 1 4.97 0.004 . 1 . . . . . 29 CYS HA . 51614 1 169 . 1 . 1 30 30 CYS HB2 H 1 3.17 0.004 . 2 . . . . . 29 CYS HB2 . 51614 1 170 . 1 . 1 30 30 CYS HB3 H 1 2.68 0.004 . 2 . . . . . 29 CYS HB3 . 51614 1 171 . 1 . 1 30 30 CYS CA C 13 59.3 0.1 . 1 . . . . . 29 CYS CA . 51614 1 172 . 1 . 1 31 31 LYS H H 1 7.67 0.002 . 1 . . . . . 30 LYS H . 51614 1 173 . 1 . 1 31 31 LYS HA H 1 4.18 0.004 . 1 . . . . . 30 LYS HA . 51614 1 174 . 1 . 1 31 31 LYS HB2 H 1 2.20 0.004 . 2 . . . . . 30 LYS HB2 . 51614 1 175 . 1 . 1 31 31 LYS HB3 H 1 2.07 0.004 . 2 . . . . . 30 LYS HB3 . 51614 1 176 . 1 . 1 31 31 LYS HE2 H 1 3.27 0.01 . 5 . . . . . 30 LYS HE2 . 51614 1 177 . 1 . 1 31 31 LYS HE3 H 1 3.27 0.01 . 5 . . . . . 30 LYS HE3 . 51614 1 178 . 1 . 1 31 31 LYS CA C 13 58.3 0.1 . 1 . . . . . 30 LYS CA . 51614 1 179 . 1 . 1 31 31 LYS CE C 13 41.8 0.1 . 5 . . . . . 30 LYS CE . 51614 1 180 . 1 . 1 32 32 ALA H H 1 9.08 0.002 . 1 . . . . . 31 ALA H . 51614 1 181 . 1 . 1 32 32 ALA HA H 1 4.54 0.004 . 1 . . . . . 31 ALA HA . 51614 1 182 . 1 . 1 32 32 ALA HB1 H 1 1.59 0.004 . 1 . . . . . 31 ALA MB . 51614 1 183 . 1 . 1 32 32 ALA HB2 H 1 1.59 0.004 . 1 . . . . . 31 ALA MB . 51614 1 184 . 1 . 1 32 32 ALA HB3 H 1 1.59 0.004 . 1 . . . . . 31 ALA MB . 51614 1 185 . 1 . 1 32 32 ALA CA C 13 52.0 0.1 . 1 . . . . . 31 ALA CA . 51614 1 186 . 1 . 1 32 32 ALA CB C 13 18.8 0.1 . 1 . . . . . 31 ALA CB . 51614 1 187 . 1 . 1 33 33 PRO HA H 1 4.38 0.01 . 5 . . . . . 32 PRO HA . 51614 1 188 . 1 . 1 33 33 PRO CA C 13 60.2 0.1 . 5 . . . . . 32 PRO CA . 51614 1 189 . 1 . 1 34 34 LYS H H 1 7.33 0.002 . 1 . . . . . 33 LYS H . 51614 1 190 . 1 . 1 34 34 LYS HA H 1 2.96 0.004 . 1 . . . . . 33 LYS HA . 51614 1 191 . 1 . 1 34 34 LYS HB2 H 1 0.80 0.004 . 2 . . . . . 33 LYS HB2 . 51614 1 192 . 1 . 1 34 34 LYS HB3 H 1 0.36 0.004 . 2 . . . . . 33 LYS HB3 . 51614 1 193 . 1 . 1 34 34 LYS HG2 H 1 0.60 0.004 . 2 . . . . . 33 LYS HG2 . 51614 1 194 . 1 . 1 34 34 LYS HG3 H 1 -0.27 0.004 . 2 . . . . . 33 LYS HG3 . 51614 1 195 . 1 . 1 34 34 LYS HD2 H 1 0.90 0.004 . 2 . . . . . 33 LYS HD2 . 51614 1 196 . 1 . 1 34 34 LYS HD3 H 1 0.79 0.004 . 2 . . . . . 33 LYS HD3 . 51614 1 197 . 1 . 1 34 34 LYS HE2 H 1 2.34 0.004 . 2 . . . . . 33 LYS HE2 . 51614 1 198 . 1 . 1 34 34 LYS HE3 H 1 2.34 0.004 . 2 . . . . . 33 LYS HE3 . 51614 1 199 . 1 . 1 34 34 LYS CA C 13 57.3 0.1 . 1 . . . . . 33 LYS CA . 51614 1 200 . 1 . 1 34 34 LYS CB C 13 32.4 0.1 . 1 . . . . . 33 LYS CB . 51614 1 201 . 1 . 1 34 34 LYS CG C 13 23.8 0.1 . 1 . . . . . 33 LYS CG . 51614 1 202 . 1 . 1 34 34 LYS CD C 13 28.9 0.1 . 1 . . . . . 33 LYS CD . 51614 1 203 . 1 . 1 34 34 LYS CE C 13 41.4 0.1 . 1 . . . . . 33 LYS CE . 51614 1 204 . 1 . 1 35 35 PRO HA H 1 4.35 0.01 . 5 . . . . . 34 PRO HA . 51614 1 205 . 1 . 1 35 35 PRO CA C 13 61.6 0.1 . 5 . . . . . 34 PRO CA . 51614 1 206 . 1 . 1 36 36 ASP HA H 1 4.84 0.01 . 1 . . . . . 35 ASP HA . 51614 1 207 . 1 . 1 36 36 ASP CA C 13 54.9 0.1 . 1 . . . . . 35 ASP CA . 51614 1 208 . 1 . 1 37 37 GLY H H 1 8.34 0.002 . 1 . . . . . 36 GLY H . 51614 1 209 . 1 . 1 37 37 GLY HA2 H 1 3.94 0.004 . 2 . . . . . 36 GLY HA2 . 51614 1 210 . 1 . 1 37 37 GLY HA3 H 1 3.94 0.004 . 2 . . . . . 36 GLY HA3 . 51614 1 211 . 1 . 1 37 37 GLY CA C 13 45.2 0.1 . 1 . . . . . 36 GLY CA . 51614 1 stop_ save_