data_30075 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30075 _Entry.Title ; Solution structure of the TRIM21 B-box2 (B2) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-05-04 _Entry.Accession_date 2016-05-04 _Entry.Last_release_date 2016-05-24 _Entry.Original_release_date 2016-05-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Amelie Wallenhammar A. . . . 30075 2 Madhanagopal Anandapadamanaban M. . . . 30075 3 Maria Sunnerhagen M. . . . 30075 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID B-box . 30075 'E3 ligase' . 30075 'Metal binding protein' . 30075 'RING-like fold' . 30075 'TRIM protein' . 30075 Ubiquitination . 30075 'Zinc-binding motif' . 30075 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30075 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 175 30075 '15N chemical shifts' 40 30075 '1H chemical shifts' 279 30075 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2017-08-04 . original BMRB . 30075 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5JPX 'BMRB Entry Tracking System' 30075 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30075 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1371/journal.pone.0181551 _Citation.PubMed_ID 28753623 _Citation.Full_citation . _Citation.Title ; Solution NMR structure of the TRIM21 B-box2 and identification of residues involved in its interaction with the RING domain ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 12 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1932-6203 _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first e0181551 _Citation.Page_last e0181551 _Citation.Year 2017 _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 Amelie Wallenhammar A. . . . 30075 1 2 Madhanagopal Anandapadamanaban M. . . . 30075 1 3 Alexander Lemak A. . . . 30075 1 4 Claudio Mirabello C. . . . 30075 1 5 Patrik Lundstrom P. . . . 30075 1 6 Bjorn Wallner B. . . . 30075 1 7 Maria Sunnerhagen M. . . . 30075 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30075 _Assembly.ID 1 _Assembly.Name 'E3 ubiquitin-protein ligase TRIM21 (E.C.6.3.2.-)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30075 1 2 'ZINC ION' 2 $entity_ZN B A no . . . . . . 30075 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30075 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'E3 ubiquitin-protein ligase TRIM21' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GTQGERCAVHGERLHLFCEK DGKALCWVCAQSRKHRDHAM VPLEE ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 45 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number 6.3.2.- _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5143.907 _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 '52 kDa Ro protein' na 30075 1 '52 kDa ribonucleoprotein autoantigen Ro/SS-A' na 30075 1 'RING finger protein 81' na 30075 1 Ro(SS-A) na 30075 1 SS-A na 30075 1 'Sjoegren syndrome type A antigen' na 30075 1 'Tripartite motif-containing protein 21' na 30075 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 86 GLY . 30075 1 2 87 THR . 30075 1 3 88 GLN . 30075 1 4 89 GLY . 30075 1 5 90 GLU . 30075 1 6 91 ARG . 30075 1 7 92 CYS . 30075 1 8 93 ALA . 30075 1 9 94 VAL . 30075 1 10 95 HIS . 30075 1 11 96 GLY . 30075 1 12 97 GLU . 30075 1 13 98 ARG . 30075 1 14 99 LEU . 30075 1 15 100 HIS . 30075 1 16 101 LEU . 30075 1 17 102 PHE . 30075 1 18 103 CYS . 30075 1 19 104 GLU . 30075 1 20 105 LYS . 30075 1 21 106 ASP . 30075 1 22 107 GLY . 30075 1 23 108 LYS . 30075 1 24 109 ALA . 30075 1 25 110 LEU . 30075 1 26 111 CYS . 30075 1 27 112 TRP . 30075 1 28 113 VAL . 30075 1 29 114 CYS . 30075 1 30 115 ALA . 30075 1 31 116 GLN . 30075 1 32 117 SER . 30075 1 33 118 ARG . 30075 1 34 119 LYS . 30075 1 35 120 HIS . 30075 1 36 121 ARG . 30075 1 37 122 ASP . 30075 1 38 123 HIS . 30075 1 39 124 ALA . 30075 1 40 125 MET . 30075 1 41 126 VAL . 30075 1 42 127 PRO . 30075 1 43 128 LEU . 30075 1 44 129 GLU . 30075 1 45 130 GLU . 30075 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 30075 1 . THR 2 2 30075 1 . GLN 3 3 30075 1 . GLY 4 4 30075 1 . GLU 5 5 30075 1 . ARG 6 6 30075 1 . CYS 7 7 30075 1 . ALA 8 8 30075 1 . VAL 9 9 30075 1 . HIS 10 10 30075 1 . GLY 11 11 30075 1 . GLU 12 12 30075 1 . ARG 13 13 30075 1 . LEU 14 14 30075 1 . HIS 15 15 30075 1 . LEU 16 16 30075 1 . PHE 17 17 30075 1 . CYS 18 18 30075 1 . GLU 19 19 30075 1 . LYS 20 20 30075 1 . ASP 21 21 30075 1 . GLY 22 22 30075 1 . LYS 23 23 30075 1 . ALA 24 24 30075 1 . LEU 25 25 30075 1 . CYS 26 26 30075 1 . TRP 27 27 30075 1 . VAL 28 28 30075 1 . CYS 29 29 30075 1 . ALA 30 30 30075 1 . GLN 31 31 30075 1 . SER 32 32 30075 1 . ARG 33 33 30075 1 . LYS 34 34 30075 1 . HIS 35 35 30075 1 . ARG 36 36 30075 1 . ASP 37 37 30075 1 . HIS 38 38 30075 1 . ALA 39 39 30075 1 . MET 40 40 30075 1 . VAL 41 41 30075 1 . PRO 42 42 30075 1 . LEU 43 43 30075 1 . GLU 44 44 30075 1 . GLU 45 45 30075 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 30075 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name 'ZINC ION' _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 . _Entity.Nonpolymer_comp_label . _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 30075 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 30075 2 ZN 'Three letter code' 30075 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 30075 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 30075 _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 . . . . . . . . . . . 'TRIM21, RNF81, RO52, SSA1' . 30075 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 30075 _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' . . 562 Escherichia coli . . . Plasmid . . pET28 . . . 30075 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 30075 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 30075 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 30075 ZN [Zn++] SMILES CACTVS 3.341 30075 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 30075 ZN [Zn+2] SMILES ACDLabs 10.04 30075 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 30075 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30075 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 30075 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30075 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 30075 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30075 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 450 uM [U-13C; U-15N] TRIM21 Bbox2, 50 mM TRIS, 150 mM sodium chloride, 10 mM beta-mercaptoethanol, 10 uM ZINC ION, 10 % glycerol, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'TRIM21 Bbox2' '[U-13C; U-15N]' . . 1 $entity_1 . . 450 . . uM . . . . 30075 1 2 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 30075 1 3 'ZINC ION' 'natural abundance' . . 2 $entity_ZN . . 10 . . uM . . . . 30075 1 4 beta-mercaptoethanol 'natural abundance' . . . . . . 10 . . mM . . . . 30075 1 5 glycerol 'natural abundance' . . . . . . 10 . . % . . . . 30075 1 6 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 30075 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30075 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 450 uM [U-13C; U-15N] TRIM21 Bbox2, 50 mM deuterated TRIS, 150 mM sodium chloride, 10 mM beta-mercaptoethanol, 10 uM ZINC ION, 10 % glycerol, 90% H2O/10% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'TRIM21 Bbox2' '[U-13C; U-15N]' . . 1 $entity_1 . . 450 . . uM . . . . 30075 2 2 TRIS deuterated . . . . . . 50 . . mM . . . . 30075 2 3 'ZINC ION' 'natural abundance' . . 2 $entity_ZN . . 10 . . uM . . . . 30075 2 4 beta-mercaptoethanol 'natural abundance' . . . . . . 10 . . mM . . . . 30075 2 5 glycerol 'natural abundance' . . . . . . 10 . . % . . . . 30075 2 6 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 30075 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 30075 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 200 . mM 30075 1 pH 7.5 . pH 30075 1 pressure 1 . atm 30075 1 temperature 298 . K 30075 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30075 _Sample_condition_list.ID 2 _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' 200 . mM 30075 2 pH 7.5 . pH 30075 2 pressure 1 . atm 30075 2 temperature 298 . K 30075 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30075 _Software.ID 1 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30075 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30075 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30075 _Software.ID 2 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30075 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30075 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30075 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30075 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30075 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30075 _Software.ID 4 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30075 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30075 4 'peak picking' 30075 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30075 _Software.ID 5 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30075 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 30075 5 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 30075 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details Backbone _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30075 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details Sidechain _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30075 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian INOVA . 600 . . . 30075 1 2 NMR_spectrometer_2 Bruker AvanceIII . 800 . . . 30075 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 30075 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30075 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30075 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30075 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30075 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30075 1 6 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30075 1 7 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30075 1 8 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30075 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30075 1 10 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30075 1 11 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30075 1 12 '3D HCCH-TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30075 1 13 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30075 1 14 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30075 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 30075 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'All chemical shifts from 15-N and 13-C correlated experiments' 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 0.000 internal indirect 0.25144953 . . . . . 30075 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30075 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30075 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 30075 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 30075 1 2 '3D HNCO' . . . 30075 1 3 '3D HNCA' . . . 30075 1 4 '3D HNCACB' . . . 30075 1 5 '3D HN(CO)CA' . . . 30075 1 7 '3D CBCA(CO)NH' . . . 30075 1 10 '2D 1H-13C HSQC aliphatic' . . . 30075 1 11 '2D 1H-13C HSQC aromatic' . . . 30075 1 12 '3D HCCH-TOCSY' . . . 30075 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 4 $software_4 . . 30075 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY H H 1 8.421 0.04 . 1 . . . . 86 GLY H . 30075 1 2 . 1 1 1 1 GLY HA2 H 1 4.022 0.04 . 2 . . . . 86 GLY HA2 . 30075 1 3 . 1 1 1 1 GLY HA3 H 1 4.022 0.04 . 2 . . . . 86 GLY HA3 . 30075 1 4 . 1 1 1 1 GLY C C 13 174.435 0.40 . 1 . . . . 86 GLY C . 30075 1 5 . 1 1 1 1 GLY CA C 13 45.352 0.40 . 1 . . . . 86 GLY CA . 30075 1 6 . 1 1 1 1 GLY N N 15 109.994 0.40 . 1 . . . . 86 GLY N . 30075 1 7 . 1 1 2 2 THR H H 1 8.152 0.04 . 1 . . . . 87 THR H . 30075 1 8 . 1 1 2 2 THR HA H 1 4.367 0.04 . 1 . . . . 87 THR HA . 30075 1 9 . 1 1 2 2 THR HB H 1 4.271 0.04 . 1 . . . . 87 THR HB . 30075 1 10 . 1 1 2 2 THR HG21 H 1 1.194 0.04 . 1 . . . . 87 THR HG21 . 30075 1 11 . 1 1 2 2 THR HG22 H 1 1.194 0.04 . 1 . . . . 87 THR HG22 . 30075 1 12 . 1 1 2 2 THR HG23 H 1 1.194 0.04 . 1 . . . . 87 THR HG23 . 30075 1 13 . 1 1 2 2 THR C C 13 174.957 0.40 . 1 . . . . 87 THR C . 30075 1 14 . 1 1 2 2 THR CA C 13 61.888 0.40 . 1 . . . . 87 THR CA . 30075 1 15 . 1 1 2 2 THR CB C 13 69.839 0.40 . 1 . . . . 87 THR CB . 30075 1 16 . 1 1 2 2 THR CG2 C 13 21.648 0.40 . 1 . . . . 87 THR CG2 . 30075 1 17 . 1 1 2 2 THR N N 15 113.323 0.40 . 1 . . . . 87 THR N . 30075 1 18 . 1 1 3 3 GLN H H 1 8.563 0.04 . 1 . . . . 88 GLN H . 30075 1 19 . 1 1 3 3 GLN HA H 1 4.342 0.04 . 1 . . . . 88 GLN HA . 30075 1 20 . 1 1 3 3 GLN HB2 H 1 2.016 0.04 . 2 . . . . 88 GLN HB2 . 30075 1 21 . 1 1 3 3 GLN HB3 H 1 2.153 0.04 . 2 . . . . 88 GLN HB3 . 30075 1 22 . 1 1 3 3 GLN HG2 H 1 2.386 0.04 . 2 . . . . 88 GLN HG2 . 30075 1 23 . 1 1 3 3 GLN HG3 H 1 2.386 0.04 . 2 . . . . 88 GLN HG3 . 30075 1 24 . 1 1 3 3 GLN C C 13 176.427 0.40 . 1 . . . . 88 GLN C . 30075 1 25 . 1 1 3 3 GLN CA C 13 56.325 0.40 . 1 . . . . 88 GLN CA . 30075 1 26 . 1 1 3 3 GLN CB C 13 29.215 0.40 . 1 . . . . 88 GLN CB . 30075 1 27 . 1 1 3 3 GLN CG C 13 33.886 0.40 . 1 . . . . 88 GLN CG . 30075 1 28 . 1 1 3 3 GLN N N 15 122.337 0.40 . 1 . . . . 88 GLN N . 30075 1 29 . 1 1 4 4 GLY H H 1 8.398 0.04 . 1 . . . . 89 GLY H . 30075 1 30 . 1 1 4 4 GLY HA2 H 1 3.909 0.04 . 2 . . . . 89 GLY HA2 . 30075 1 31 . 1 1 4 4 GLY HA3 H 1 4.018 0.04 . 2 . . . . 89 GLY HA3 . 30075 1 32 . 1 1 4 4 GLY C C 13 173.841 0.40 . 1 . . . . 89 GLY C . 30075 1 33 . 1 1 4 4 GLY CA C 13 45.076 0.40 . 1 . . . . 89 GLY CA . 30075 1 34 . 1 1 4 4 GLY N N 15 109.658 0.40 . 1 . . . . 89 GLY N . 30075 1 35 . 1 1 5 5 GLU H H 1 8.302 0.04 . 1 . . . . 90 GLU H . 30075 1 36 . 1 1 5 5 GLU HA H 1 4.318 0.04 . 1 . . . . 90 GLU HA . 30075 1 37 . 1 1 5 5 GLU HB2 H 1 1.990 0.04 . 2 . . . . 90 GLU HB2 . 30075 1 38 . 1 1 5 5 GLU HB3 H 1 2.034 0.04 . 2 . . . . 90 GLU HB3 . 30075 1 39 . 1 1 5 5 GLU HG2 H 1 2.248 0.04 . 2 . . . . 90 GLU HG2 . 30075 1 40 . 1 1 5 5 GLU HG3 H 1 2.317 0.04 . 2 . . . . 90 GLU HG3 . 30075 1 41 . 1 1 5 5 GLU C C 13 176.238 0.40 . 1 . . . . 90 GLU C . 30075 1 42 . 1 1 5 5 GLU CA C 13 56.718 0.40 . 1 . . . . 90 GLU CA . 30075 1 43 . 1 1 5 5 GLU CB C 13 30.970 0.40 . 1 . . . . 90 GLU CB . 30075 1 44 . 1 1 5 5 GLU CG C 13 36.444 0.40 . 1 . . . . 90 GLU CG . 30075 1 45 . 1 1 5 5 GLU N N 15 120.120 0.40 . 1 . . . . 90 GLU N . 30075 1 46 . 1 1 6 6 ARG H H 1 8.462 0.04 . 1 . . . . 91 ARG H . 30075 1 47 . 1 1 6 6 ARG HA H 1 4.576 0.04 . 1 . . . . 91 ARG HA . 30075 1 48 . 1 1 6 6 ARG HB2 H 1 1.390 0.04 . 2 . . . . 91 ARG HB2 . 30075 1 49 . 1 1 6 6 ARG HB3 H 1 1.569 0.04 . 2 . . . . 91 ARG HB3 . 30075 1 50 . 1 1 6 6 ARG HG2 H 1 1.563 0.04 . 2 . . . . 91 ARG HG2 . 30075 1 51 . 1 1 6 6 ARG HG3 H 1 1.563 0.04 . 2 . . . . 91 ARG HG3 . 30075 1 52 . 1 1 6 6 ARG HD2 H 1 3.036 0.04 . 2 . . . . 91 ARG HD2 . 30075 1 53 . 1 1 6 6 ARG HD3 H 1 3.072 0.04 . 2 . . . . 91 ARG HD3 . 30075 1 54 . 1 1 6 6 ARG C C 13 175.150 0.40 . 1 . . . . 91 ARG C . 30075 1 55 . 1 1 6 6 ARG CA C 13 54.231 0.40 . 1 . . . . 91 ARG CA . 30075 1 56 . 1 1 6 6 ARG CB C 13 32.864 0.40 . 1 . . . . 91 ARG CB . 30075 1 57 . 1 1 6 6 ARG CG C 13 27.721 0.40 . 1 . . . . 91 ARG CG . 30075 1 58 . 1 1 6 6 ARG CD C 13 42.871 0.40 . 1 . . . . 91 ARG CD . 30075 1 59 . 1 1 6 6 ARG N N 15 120.260 0.40 . 1 . . . . 91 ARG N . 30075 1 60 . 1 1 7 7 CYS H H 1 9.014 0.04 . 1 . . . . 92 CYS H . 30075 1 61 . 1 1 7 7 CYS HA H 1 4.202 0.04 . 1 . . . . 92 CYS HA . 30075 1 62 . 1 1 7 7 CYS HB2 H 1 3.029 0.04 . 2 . . . . 92 CYS HB2 . 30075 1 63 . 1 1 7 7 CYS HB3 H 1 3.060 0.04 . 2 . . . . 92 CYS HB3 . 30075 1 64 . 1 1 7 7 CYS C C 13 177.325 0.40 . 1 . . . . 92 CYS C . 30075 1 65 . 1 1 7 7 CYS CA C 13 59.498 0.40 . 1 . . . . 92 CYS CA . 30075 1 66 . 1 1 7 7 CYS CB C 13 29.721 0.40 . 1 . . . . 92 CYS CB . 30075 1 67 . 1 1 7 7 CYS N N 15 123.453 0.40 . 1 . . . . 92 CYS N . 30075 1 68 . 1 1 8 8 ALA H H 1 9.441 0.04 . 1 . . . . 93 ALA H . 30075 1 69 . 1 1 8 8 ALA HA H 1 4.121 0.04 . 1 . . . . 93 ALA HA . 30075 1 70 . 1 1 8 8 ALA HB1 H 1 1.482 0.04 . 1 . . . . 93 ALA HB1 . 30075 1 71 . 1 1 8 8 ALA HB2 H 1 1.482 0.04 . 1 . . . . 93 ALA HB2 . 30075 1 72 . 1 1 8 8 ALA HB3 H 1 1.482 0.04 . 1 . . . . 93 ALA HB3 . 30075 1 73 . 1 1 8 8 ALA C C 13 177.984 0.40 . 1 . . . . 93 ALA C . 30075 1 74 . 1 1 8 8 ALA CA C 13 54.681 0.40 . 1 . . . . 93 ALA CA . 30075 1 75 . 1 1 8 8 ALA CB C 13 18.906 0.40 . 1 . . . . 93 ALA CB . 30075 1 76 . 1 1 8 8 ALA N N 15 135.100 0.40 . 1 . . . . 93 ALA N . 30075 1 77 . 1 1 9 9 VAL H H 1 8.168 0.04 . 1 . . . . 94 VAL H . 30075 1 78 . 1 1 9 9 VAL HA H 1 3.745 0.04 . 1 . . . . 94 VAL HA . 30075 1 79 . 1 1 9 9 VAL HB H 1 1.128 0.04 . 1 . . . . 94 VAL HB . 30075 1 80 . 1 1 9 9 VAL HG11 H 1 0.720 0.04 . 2 . . . . 94 VAL HG11 . 30075 1 81 . 1 1 9 9 VAL HG12 H 1 0.720 0.04 . 2 . . . . 94 VAL HG12 . 30075 1 82 . 1 1 9 9 VAL HG13 H 1 0.720 0.04 . 2 . . . . 94 VAL HG13 . 30075 1 83 . 1 1 9 9 VAL HG21 H 1 0.307 0.04 . 2 . . . . 94 VAL HG21 . 30075 1 84 . 1 1 9 9 VAL HG22 H 1 0.307 0.04 . 2 . . . . 94 VAL HG22 . 30075 1 85 . 1 1 9 9 VAL HG23 H 1 0.307 0.04 . 2 . . . . 94 VAL HG23 . 30075 1 86 . 1 1 9 9 VAL C C 13 177.912 0.40 . 1 . . . . 94 VAL C . 30075 1 87 . 1 1 9 9 VAL CA C 13 64.441 0.40 . 1 . . . . 94 VAL CA . 30075 1 88 . 1 1 9 9 VAL CB C 13 33.206 0.40 . 1 . . . . 94 VAL CB . 30075 1 89 . 1 1 9 9 VAL CG1 C 13 20.972 0.40 . 2 . . . . 94 VAL CG1 . 30075 1 90 . 1 1 9 9 VAL CG2 C 13 20.188 0.40 . 2 . . . . 94 VAL CG2 . 30075 1 91 . 1 1 9 9 VAL N N 15 118.031 0.40 . 1 . . . . 94 VAL N . 30075 1 92 . 1 1 10 10 HIS H H 1 8.652 0.04 . 1 . . . . 95 HIS H . 30075 1 93 . 1 1 10 10 HIS HA H 1 4.719 0.04 . 1 . . . . 95 HIS HA . 30075 1 94 . 1 1 10 10 HIS HB2 H 1 3.278 0.04 . 2 . . . . 95 HIS HB2 . 30075 1 95 . 1 1 10 10 HIS HB3 H 1 3.414 0.04 . 2 . . . . 95 HIS HB3 . 30075 1 96 . 1 1 10 10 HIS HE1 H 1 8.025 0.04 . 1 . . . . 95 HIS HE1 . 30075 1 97 . 1 1 10 10 HIS C C 13 176.767 0.40 . 1 . . . . 95 HIS C . 30075 1 98 . 1 1 10 10 HIS CA C 13 58.068 0.40 . 1 . . . . 95 HIS CA . 30075 1 99 . 1 1 10 10 HIS CB C 13 33.081 0.40 . 1 . . . . 95 HIS CB . 30075 1 100 . 1 1 10 10 HIS CE1 C 13 135.517 0.40 . 1 . . . . 95 HIS CE1 . 30075 1 101 . 1 1 10 10 HIS N N 15 116.916 0.40 . 1 . . . . 95 HIS N . 30075 1 102 . 1 1 11 11 GLY H H 1 8.389 0.04 . 1 . . . . 96 GLY H . 30075 1 103 . 1 1 11 11 GLY HA2 H 1 3.846 0.04 . 2 . . . . 96 GLY HA2 . 30075 1 104 . 1 1 11 11 GLY HA3 H 1 4.211 0.04 . 2 . . . . 96 GLY HA3 . 30075 1 105 . 1 1 11 11 GLY C C 13 173.304 0.40 . 1 . . . . 96 GLY C . 30075 1 106 . 1 1 11 11 GLY CA C 13 46.032 0.40 . 1 . . . . 96 GLY CA . 30075 1 107 . 1 1 11 11 GLY N N 15 107.364 0.40 . 1 . . . . 96 GLY N . 30075 1 108 . 1 1 12 12 GLU H H 1 6.117 0.04 . 1 . . . . 97 GLU H . 30075 1 109 . 1 1 12 12 GLU HA H 1 4.683 0.04 . 1 . . . . 97 GLU HA . 30075 1 110 . 1 1 12 12 GLU HB2 H 1 2.355 0.04 . 2 . . . . 97 GLU HB2 . 30075 1 111 . 1 1 12 12 GLU HB3 H 1 2.589 0.04 . 2 . . . . 97 GLU HB3 . 30075 1 112 . 1 1 12 12 GLU HG2 H 1 2.172 0.04 . 2 . . . . 97 GLU HG2 . 30075 1 113 . 1 1 12 12 GLU HG3 H 1 2.198 0.04 . 2 . . . . 97 GLU HG3 . 30075 1 114 . 1 1 12 12 GLU C C 13 175.594 0.40 . 1 . . . . 97 GLU C . 30075 1 115 . 1 1 12 12 GLU CA C 13 54.279 0.40 . 1 . . . . 97 GLU CA . 30075 1 116 . 1 1 12 12 GLU CB C 13 31.857 0.40 . 1 . . . . 97 GLU CB . 30075 1 117 . 1 1 12 12 GLU CG C 13 35.406 0.40 . 1 . . . . 97 GLU CG . 30075 1 118 . 1 1 12 12 GLU N N 15 116.776 0.40 . 1 . . . . 97 GLU N . 30075 1 119 . 1 1 13 13 ARG H H 1 9.294 0.04 . 1 . . . . 98 ARG H . 30075 1 120 . 1 1 13 13 ARG HA H 1 4.165 0.04 . 1 . . . . 98 ARG HA . 30075 1 121 . 1 1 13 13 ARG HB2 H 1 1.740 0.04 . 2 . . . . 98 ARG HB2 . 30075 1 122 . 1 1 13 13 ARG HB3 H 1 1.774 0.04 . 2 . . . . 98 ARG HB3 . 30075 1 123 . 1 1 13 13 ARG HG2 H 1 1.705 0.04 . 2 . . . . 98 ARG HG2 . 30075 1 124 . 1 1 13 13 ARG HG3 H 1 1.705 0.04 . 2 . . . . 98 ARG HG3 . 30075 1 125 . 1 1 13 13 ARG HD2 H 1 3.193 0.04 . 2 . . . . 98 ARG HD2 . 30075 1 126 . 1 1 13 13 ARG HD3 H 1 3.193 0.04 . 2 . . . . 98 ARG HD3 . 30075 1 127 . 1 1 13 13 ARG C C 13 176.181 0.40 . 1 . . . . 98 ARG C . 30075 1 128 . 1 1 13 13 ARG CA C 13 57.287 0.40 . 1 . . . . 98 ARG CA . 30075 1 129 . 1 1 13 13 ARG CB C 13 30.670 0.40 . 1 . . . . 98 ARG CB . 30075 1 130 . 1 1 13 13 ARG CG C 13 27.741 0.40 . 1 . . . . 98 ARG CG . 30075 1 131 . 1 1 13 13 ARG CD C 13 43.222 0.40 . 1 . . . . 98 ARG CD . 30075 1 132 . 1 1 13 13 ARG N N 15 121.435 0.40 . 1 . . . . 98 ARG N . 30075 1 133 . 1 1 14 14 LEU H H 1 8.323 0.04 . 1 . . . . 99 LEU H . 30075 1 134 . 1 1 14 14 LEU HA H 1 4.139 0.04 . 1 . . . . 99 LEU HA . 30075 1 135 . 1 1 14 14 LEU HB2 H 1 1.068 0.04 . 2 . . . . 99 LEU HB2 . 30075 1 136 . 1 1 14 14 LEU HB3 H 1 1.725 0.04 . 2 . . . . 99 LEU HB3 . 30075 1 137 . 1 1 14 14 LEU HG H 1 1.411 0.04 . 1 . . . . 99 LEU HG . 30075 1 138 . 1 1 14 14 LEU HD11 H 1 0.752 0.04 . 2 . . . . 99 LEU HD11 . 30075 1 139 . 1 1 14 14 LEU HD12 H 1 0.752 0.04 . 2 . . . . 99 LEU HD12 . 30075 1 140 . 1 1 14 14 LEU HD13 H 1 0.752 0.04 . 2 . . . . 99 LEU HD13 . 30075 1 141 . 1 1 14 14 LEU HD21 H 1 0.682 0.04 . 2 . . . . 99 LEU HD21 . 30075 1 142 . 1 1 14 14 LEU HD22 H 1 0.682 0.04 . 2 . . . . 99 LEU HD22 . 30075 1 143 . 1 1 14 14 LEU HD23 H 1 0.682 0.04 . 2 . . . . 99 LEU HD23 . 30075 1 144 . 1 1 14 14 LEU C C 13 176.316 0.40 . 1 . . . . 99 LEU C . 30075 1 145 . 1 1 14 14 LEU CA C 13 54.903 0.40 . 1 . . . . 99 LEU CA . 30075 1 146 . 1 1 14 14 LEU CB C 13 41.630 0.40 . 1 . . . . 99 LEU CB . 30075 1 147 . 1 1 14 14 LEU CG C 13 26.491 0.40 . 1 . . . . 99 LEU CG . 30075 1 148 . 1 1 14 14 LEU CD1 C 13 25.621 0.40 . 2 . . . . 99 LEU CD1 . 30075 1 149 . 1 1 14 14 LEU CD2 C 13 22.965 0.40 . 2 . . . . 99 LEU CD2 . 30075 1 150 . 1 1 14 14 LEU N N 15 123.080 0.40 . 1 . . . . 99 LEU N . 30075 1 151 . 1 1 15 15 HIS H H 1 8.320 0.04 . 1 . . . . 100 HIS H . 30075 1 152 . 1 1 15 15 HIS HA H 1 5.748 0.04 . 1 . . . . 100 HIS HA . 30075 1 153 . 1 1 15 15 HIS HB2 H 1 2.792 0.04 . 2 . . . . 100 HIS HB2 . 30075 1 154 . 1 1 15 15 HIS HB3 H 1 3.448 0.04 . 2 . . . . 100 HIS HB3 . 30075 1 155 . 1 1 15 15 HIS HE1 H 1 8.059 0.04 . 1 . . . . 100 HIS HE1 . 30075 1 156 . 1 1 15 15 HIS C C 13 174.055 0.40 . 1 . . . . 100 HIS C . 30075 1 157 . 1 1 15 15 HIS CA C 13 56.686 0.40 . 1 . . . . 100 HIS CA . 30075 1 158 . 1 1 15 15 HIS CB C 13 34.261 0.40 . 1 . . . . 100 HIS CB . 30075 1 159 . 1 1 15 15 HIS CE1 C 13 139.133 0.40 . 1 . . . . 100 HIS CE1 . 30075 1 160 . 1 1 15 15 HIS N N 15 120.448 0.40 . 1 . . . . 100 HIS N . 30075 1 161 . 1 1 16 16 LEU H H 1 8.178 0.04 . 1 . . . . 101 LEU H . 30075 1 162 . 1 1 16 16 LEU HA H 1 5.009 0.04 . 1 . . . . 101 LEU HA . 30075 1 163 . 1 1 16 16 LEU HB2 H 1 1.121 0.04 . 2 . . . . 101 LEU HB2 . 30075 1 164 . 1 1 16 16 LEU HB3 H 1 1.264 0.04 . 2 . . . . 101 LEU HB3 . 30075 1 165 . 1 1 16 16 LEU HD11 H 1 0.590 0.04 . 2 . . . . 101 LEU HD11 . 30075 1 166 . 1 1 16 16 LEU HD12 H 1 0.590 0.04 . 2 . . . . 101 LEU HD12 . 30075 1 167 . 1 1 16 16 LEU HD13 H 1 0.590 0.04 . 2 . . . . 101 LEU HD13 . 30075 1 168 . 1 1 16 16 LEU HD21 H 1 0.592 0.04 . 2 . . . . 101 LEU HD21 . 30075 1 169 . 1 1 16 16 LEU HD22 H 1 0.592 0.04 . 2 . . . . 101 LEU HD22 . 30075 1 170 . 1 1 16 16 LEU HD23 H 1 0.592 0.04 . 2 . . . . 101 LEU HD23 . 30075 1 171 . 1 1 16 16 LEU C C 13 174.227 0.40 . 1 . . . . 101 LEU C . 30075 1 172 . 1 1 16 16 LEU CA C 13 53.271 0.40 . 1 . . . . 101 LEU CA . 30075 1 173 . 1 1 16 16 LEU CB C 13 47.841 0.40 . 1 . . . . 101 LEU CB . 30075 1 174 . 1 1 16 16 LEU CD1 C 13 23.030 0.40 . 2 . . . . 101 LEU CD1 . 30075 1 175 . 1 1 16 16 LEU CD2 C 13 26.437 0.40 . 2 . . . . 101 LEU CD2 . 30075 1 176 . 1 1 16 16 LEU N N 15 122.877 0.40 . 1 . . . . 101 LEU N . 30075 1 177 . 1 1 17 17 PHE H H 1 9.607 0.04 . 1 . . . . 102 PHE H . 30075 1 178 . 1 1 17 17 PHE HA H 1 4.815 0.04 . 1 . . . . 102 PHE HA . 30075 1 179 . 1 1 17 17 PHE HB2 H 1 2.646 0.04 . 2 . . . . 102 PHE HB2 . 30075 1 180 . 1 1 17 17 PHE HB3 H 1 2.912 0.04 . 2 . . . . 102 PHE HB3 . 30075 1 181 . 1 1 17 17 PHE HD1 H 1 6.810 0.04 . 3 . . . . 102 PHE HD1 . 30075 1 182 . 1 1 17 17 PHE HD2 H 1 6.810 0.04 . 3 . . . . 102 PHE HD2 . 30075 1 183 . 1 1 17 17 PHE HE1 H 1 7.197 0.04 . 3 . . . . 102 PHE HE1 . 30075 1 184 . 1 1 17 17 PHE HE2 H 1 7.197 0.04 . 3 . . . . 102 PHE HE2 . 30075 1 185 . 1 1 17 17 PHE HZ H 1 7.122 0.04 . 3 . . . . 102 PHE HZ . 30075 1 186 . 1 1 17 17 PHE C C 13 173.776 0.40 . 1 . . . . 102 PHE C . 30075 1 187 . 1 1 17 17 PHE CA C 13 57.004 0.40 . 1 . . . . 102 PHE CA . 30075 1 188 . 1 1 17 17 PHE CB C 13 42.243 0.40 . 1 . . . . 102 PHE CB . 30075 1 189 . 1 1 17 17 PHE CD1 C 13 128.597 0.40 . 3 . . . . 102 PHE CD1 . 30075 1 190 . 1 1 17 17 PHE CE1 C 13 128.514 0.40 . 3 . . . . 102 PHE CE1 . 30075 1 191 . 1 1 17 17 PHE CZ C 13 126.650 0.40 . 1 . . . . 102 PHE CZ . 30075 1 192 . 1 1 17 17 PHE N N 15 122.553 0.40 . 1 . . . . 102 PHE N . 30075 1 193 . 1 1 18 18 CYS H H 1 8.337 0.04 . 1 . . . . 103 CYS H . 30075 1 194 . 1 1 18 18 CYS HA H 1 4.669 0.04 . 1 . . . . 103 CYS HA . 30075 1 195 . 1 1 18 18 CYS HB2 H 1 2.530 0.04 . 2 . . . . 103 CYS HB2 . 30075 1 196 . 1 1 18 18 CYS HB3 H 1 2.902 0.04 . 2 . . . . 103 CYS HB3 . 30075 1 197 . 1 1 18 18 CYS C C 13 175.637 0.40 . 1 . . . . 103 CYS C . 30075 1 198 . 1 1 18 18 CYS CA C 13 58.621 0.40 . 1 . . . . 103 CYS CA . 30075 1 199 . 1 1 18 18 CYS CB C 13 28.703 0.40 . 1 . . . . 103 CYS CB . 30075 1 200 . 1 1 18 18 CYS N N 15 128.073 0.40 . 1 . . . . 103 CYS N . 30075 1 201 . 1 1 19 19 GLU H H 1 9.120 0.04 . 1 . . . . 104 GLU H . 30075 1 202 . 1 1 19 19 GLU HA H 1 4.035 0.04 . 1 . . . . 104 GLU HA . 30075 1 203 . 1 1 19 19 GLU HB2 H 1 2.069 0.04 . 2 . . . . 104 GLU HB2 . 30075 1 204 . 1 1 19 19 GLU HB3 H 1 2.069 0.04 . 2 . . . . 104 GLU HB3 . 30075 1 205 . 1 1 19 19 GLU HG2 H 1 2.244 0.04 . 2 . . . . 104 GLU HG2 . 30075 1 206 . 1 1 19 19 GLU HG3 H 1 2.373 0.04 . 2 . . . . 104 GLU HG3 . 30075 1 207 . 1 1 19 19 GLU C C 13 178.298 0.40 . 1 . . . . 104 GLU C . 30075 1 208 . 1 1 19 19 GLU CA C 13 59.043 0.40 . 1 . . . . 104 GLU CA . 30075 1 209 . 1 1 19 19 GLU CB C 13 30.507 0.40 . 1 . . . . 104 GLU CB . 30075 1 210 . 1 1 19 19 GLU CG C 13 37.462 0.40 . 1 . . . . 104 GLU CG . 30075 1 211 . 1 1 19 19 GLU N N 15 129.386 0.40 . 1 . . . . 104 GLU N . 30075 1 212 . 1 1 20 20 LYS H H 1 7.932 0.04 . 1 . . . . 105 LYS H . 30075 1 213 . 1 1 20 20 LYS HA H 1 3.779 0.04 . 1 . . . . 105 LYS HA . 30075 1 214 . 1 1 20 20 LYS HB2 H 1 1.274 0.04 . 2 . . . . 105 LYS HB2 . 30075 1 215 . 1 1 20 20 LYS HB3 H 1 1.569 0.04 . 2 . . . . 105 LYS HB3 . 30075 1 216 . 1 1 20 20 LYS HG2 H 1 0.942 0.04 . 2 . . . . 105 LYS HG2 . 30075 1 217 . 1 1 20 20 LYS HG3 H 1 1.072 0.04 . 2 . . . . 105 LYS HG3 . 30075 1 218 . 1 1 20 20 LYS HD2 H 1 1.554 0.04 . 2 . . . . 105 LYS HD2 . 30075 1 219 . 1 1 20 20 LYS HD3 H 1 1.554 0.04 . 2 . . . . 105 LYS HD3 . 30075 1 220 . 1 1 20 20 LYS HE2 H 1 2.914 0.04 . 2 . . . . 105 LYS HE2 . 30075 1 221 . 1 1 20 20 LYS HE3 H 1 2.914 0.04 . 2 . . . . 105 LYS HE3 . 30075 1 222 . 1 1 20 20 LYS C C 13 177.640 0.40 . 1 . . . . 105 LYS C . 30075 1 223 . 1 1 20 20 LYS CA C 13 58.388 0.40 . 1 . . . . 105 LYS CA . 30075 1 224 . 1 1 20 20 LYS CB C 13 32.715 0.40 . 1 . . . . 105 LYS CB . 30075 1 225 . 1 1 20 20 LYS CG C 13 24.786 0.40 . 1 . . . . 105 LYS CG . 30075 1 226 . 1 1 20 20 LYS CD C 13 28.832 0.40 . 1 . . . . 105 LYS CD . 30075 1 227 . 1 1 20 20 LYS CE C 13 41.968 0.40 . 1 . . . . 105 LYS CE . 30075 1 228 . 1 1 20 20 LYS N N 15 120.403 0.40 . 1 . . . . 105 LYS N . 30075 1 229 . 1 1 21 21 ASP H H 1 8.111 0.04 . 1 . . . . 106 ASP H . 30075 1 230 . 1 1 21 21 ASP HA H 1 4.741 0.04 . 1 . . . . 106 ASP HA . 30075 1 231 . 1 1 21 21 ASP HB2 H 1 2.630 0.04 . 2 . . . . 106 ASP HB2 . 30075 1 232 . 1 1 21 21 ASP HB3 H 1 2.833 0.04 . 2 . . . . 106 ASP HB3 . 30075 1 233 . 1 1 21 21 ASP C C 13 175.966 0.40 . 1 . . . . 106 ASP C . 30075 1 234 . 1 1 21 21 ASP CA C 13 55.029 0.40 . 1 . . . . 106 ASP CA . 30075 1 235 . 1 1 21 21 ASP CB C 13 42.826 0.40 . 1 . . . . 106 ASP CB . 30075 1 236 . 1 1 21 21 ASP N N 15 115.224 0.40 . 1 . . . . 106 ASP N . 30075 1 237 . 1 1 22 22 GLY H H 1 8.138 0.04 . 1 . . . . 107 GLY H . 30075 1 238 . 1 1 22 22 GLY HA2 H 1 3.687 0.04 . 2 . . . . 107 GLY HA2 . 30075 1 239 . 1 1 22 22 GLY HA3 H 1 3.827 0.04 . 2 . . . . 107 GLY HA3 . 30075 1 240 . 1 1 22 22 GLY C C 13 174.077 0.40 . 1 . . . . 107 GLY C . 30075 1 241 . 1 1 22 22 GLY CA C 13 47.337 0.40 . 1 . . . . 107 GLY CA . 30075 1 242 . 1 1 22 22 GLY N N 15 111.884 0.40 . 1 . . . . 107 GLY N . 30075 1 243 . 1 1 23 23 LYS H H 1 6.639 0.04 . 1 . . . . 108 LYS H . 30075 1 244 . 1 1 23 23 LYS HA H 1 4.555 0.04 . 1 . . . . 108 LYS HA . 30075 1 245 . 1 1 23 23 LYS HB2 H 1 1.413 0.04 . 2 . . . . 108 LYS HB2 . 30075 1 246 . 1 1 23 23 LYS HB3 H 1 1.602 0.04 . 2 . . . . 108 LYS HB3 . 30075 1 247 . 1 1 23 23 LYS HG2 H 1 1.311 0.04 . 2 . . . . 108 LYS HG2 . 30075 1 248 . 1 1 23 23 LYS HG3 H 1 1.371 0.04 . 2 . . . . 108 LYS HG3 . 30075 1 249 . 1 1 23 23 LYS HD2 H 1 1.681 0.04 . 2 . . . . 108 LYS HD2 . 30075 1 250 . 1 1 23 23 LYS HD3 H 1 1.681 0.04 . 2 . . . . 108 LYS HD3 . 30075 1 251 . 1 1 23 23 LYS HE2 H 1 3.037 0.04 . 2 . . . . 108 LYS HE2 . 30075 1 252 . 1 1 23 23 LYS HE3 H 1 3.037 0.04 . 2 . . . . 108 LYS HE3 . 30075 1 253 . 1 1 23 23 LYS C C 13 173.962 0.40 . 1 . . . . 108 LYS C . 30075 1 254 . 1 1 23 23 LYS CA C 13 53.824 0.40 . 1 . . . . 108 LYS CA . 30075 1 255 . 1 1 23 23 LYS CB C 13 36.311 0.40 . 1 . . . . 108 LYS CB . 30075 1 256 . 1 1 23 23 LYS CG C 13 23.959 0.40 . 1 . . . . 108 LYS CG . 30075 1 257 . 1 1 23 23 LYS CD C 13 28.754 0.40 . 1 . . . . 108 LYS CD . 30075 1 258 . 1 1 23 23 LYS CE C 13 42.248 0.40 . 1 . . . . 108 LYS CE . 30075 1 259 . 1 1 23 23 LYS N N 15 116.112 0.40 . 1 . . . . 108 LYS N . 30075 1 260 . 1 1 24 24 ALA H H 1 8.595 0.04 . 1 . . . . 109 ALA H . 30075 1 261 . 1 1 24 24 ALA HA H 1 5.056 0.04 . 1 . . . . 109 ALA HA . 30075 1 262 . 1 1 24 24 ALA HB1 H 1 1.514 0.04 . 1 . . . . 109 ALA HB1 . 30075 1 263 . 1 1 24 24 ALA HB2 H 1 1.514 0.04 . 1 . . . . 109 ALA HB2 . 30075 1 264 . 1 1 24 24 ALA HB3 H 1 1.514 0.04 . 1 . . . . 109 ALA HB3 . 30075 1 265 . 1 1 24 24 ALA C C 13 176.023 0.40 . 1 . . . . 109 ALA C . 30075 1 266 . 1 1 24 24 ALA CA C 13 51.369 0.40 . 1 . . . . 109 ALA CA . 30075 1 267 . 1 1 24 24 ALA CB C 13 20.734 0.40 . 1 . . . . 109 ALA CB . 30075 1 268 . 1 1 24 24 ALA N N 15 125.688 0.40 . 1 . . . . 109 ALA N . 30075 1 269 . 1 1 25 25 LEU H H 1 9.228 0.04 . 1 . . . . 110 LEU H . 30075 1 270 . 1 1 25 25 LEU HA H 1 4.843 0.04 . 1 . . . . 110 LEU HA . 30075 1 271 . 1 1 25 25 LEU HB2 H 1 1.435 0.04 . 2 . . . . 110 LEU HB2 . 30075 1 272 . 1 1 25 25 LEU HB3 H 1 1.473 0.04 . 2 . . . . 110 LEU HB3 . 30075 1 273 . 1 1 25 25 LEU HG H 1 1.386 0.04 . 1 . . . . 110 LEU HG . 30075 1 274 . 1 1 25 25 LEU HD11 H 1 0.240 0.04 . 2 . . . . 110 LEU HD11 . 30075 1 275 . 1 1 25 25 LEU HD12 H 1 0.240 0.04 . 2 . . . . 110 LEU HD12 . 30075 1 276 . 1 1 25 25 LEU HD13 H 1 0.240 0.04 . 2 . . . . 110 LEU HD13 . 30075 1 277 . 1 1 25 25 LEU HD21 H 1 0.289 0.04 . 2 . . . . 110 LEU HD21 . 30075 1 278 . 1 1 25 25 LEU HD22 H 1 0.289 0.04 . 2 . . . . 110 LEU HD22 . 30075 1 279 . 1 1 25 25 LEU HD23 H 1 0.289 0.04 . 2 . . . . 110 LEU HD23 . 30075 1 280 . 1 1 25 25 LEU C C 13 176.767 0.40 . 1 . . . . 110 LEU C . 30075 1 281 . 1 1 25 25 LEU CA C 13 54.067 0.40 . 1 . . . . 110 LEU CA . 30075 1 282 . 1 1 25 25 LEU CB C 13 46.090 0.40 . 1 . . . . 110 LEU CB . 30075 1 283 . 1 1 25 25 LEU CG C 13 25.804 0.40 . 1 . . . . 110 LEU CG . 30075 1 284 . 1 1 25 25 LEU CD1 C 13 26.535 0.40 . 2 . . . . 110 LEU CD1 . 30075 1 285 . 1 1 25 25 LEU CD2 C 13 21.963 0.40 . 2 . . . . 110 LEU CD2 . 30075 1 286 . 1 1 25 25 LEU N N 15 120.376 0.40 . 1 . . . . 110 LEU N . 30075 1 287 . 1 1 26 26 CYS H H 1 7.671 0.04 . 1 . . . . 111 CYS H . 30075 1 288 . 1 1 26 26 CYS HA H 1 5.097 0.04 . 1 . . . . 111 CYS HA . 30075 1 289 . 1 1 26 26 CYS HB2 H 1 2.888 0.04 . 2 . . . . 111 CYS HB2 . 30075 1 290 . 1 1 26 26 CYS HB3 H 1 3.183 0.04 . 2 . . . . 111 CYS HB3 . 30075 1 291 . 1 1 26 26 CYS C C 13 176.538 0.40 . 1 . . . . 111 CYS C . 30075 1 292 . 1 1 26 26 CYS CA C 13 56.767 0.40 . 1 . . . . 111 CYS CA . 30075 1 293 . 1 1 26 26 CYS CB C 13 34.254 0.40 . 1 . . . . 111 CYS CB . 30075 1 294 . 1 1 26 26 CYS N N 15 118.719 0.40 . 1 . . . . 111 CYS N . 30075 1 295 . 1 1 27 27 TRP H H 1 9.418 0.04 . 1 . . . . 112 TRP H . 30075 1 296 . 1 1 27 27 TRP HA H 1 4.285 0.04 . 1 . . . . 112 TRP HA . 30075 1 297 . 1 1 27 27 TRP HB2 H 1 3.148 0.04 . 2 . . . . 112 TRP HB2 . 30075 1 298 . 1 1 27 27 TRP HB3 H 1 3.475 0.04 . 2 . . . . 112 TRP HB3 . 30075 1 299 . 1 1 27 27 TRP HD1 H 1 7.546 0.04 . 1 . . . . 112 TRP HD1 . 30075 1 300 . 1 1 27 27 TRP HE1 H 1 10.207 0.04 . 1 . . . . 112 TRP HE1 . 30075 1 301 . 1 1 27 27 TRP HE3 H 1 7.272 0.04 . 1 . . . . 112 TRP HE3 . 30075 1 302 . 1 1 27 27 TRP HZ2 H 1 7.337 0.04 . 1 . . . . 112 TRP HZ2 . 30075 1 303 . 1 1 27 27 TRP HZ3 H 1 7.001 0.04 . 1 . . . . 112 TRP HZ3 . 30075 1 304 . 1 1 27 27 TRP HH2 H 1 7.119 0.04 . 1 . . . . 112 TRP HH2 . 30075 1 305 . 1 1 27 27 TRP C C 13 177.096 0.40 . 1 . . . . 112 TRP C . 30075 1 306 . 1 1 27 27 TRP CA C 13 60.376 0.40 . 1 . . . . 112 TRP CA . 30075 1 307 . 1 1 27 27 TRP CB C 13 27.906 0.40 . 1 . . . . 112 TRP CB . 30075 1 308 . 1 1 27 27 TRP CD1 C 13 135.599 0.40 . 1 . . . . 112 TRP CD1 . 30075 1 309 . 1 1 27 27 TRP CE3 C 13 117.689 0.40 . 1 . . . . 112 TRP CE3 . 30075 1 310 . 1 1 27 27 TRP CZ2 C 13 111.794 0.40 . 1 . . . . 112 TRP CZ2 . 30075 1 311 . 1 1 27 27 TRP CZ3 C 13 119.202 0.40 . 1 . . . . 112 TRP CZ3 . 30075 1 312 . 1 1 27 27 TRP CH2 C 13 121.899 0.40 . 1 . . . . 112 TRP CH2 . 30075 1 313 . 1 1 27 27 TRP N N 15 119.546 0.40 . 1 . . . . 112 TRP N . 30075 1 314 . 1 1 27 27 TRP NE1 N 15 129.604 0.40 . 1 . . . . 112 TRP NE1 . 30075 1 315 . 1 1 28 28 VAL H H 1 7.966 0.04 . 1 . . . . 113 VAL H . 30075 1 316 . 1 1 28 28 VAL HA H 1 3.019 0.04 . 1 . . . . 113 VAL HA . 30075 1 317 . 1 1 28 28 VAL HB H 1 0.464 0.04 . 1 . . . . 113 VAL HB . 30075 1 318 . 1 1 28 28 VAL HG11 H 1 0.091 0.04 . 2 . . . . 113 VAL HG11 . 30075 1 319 . 1 1 28 28 VAL HG12 H 1 0.091 0.04 . 2 . . . . 113 VAL HG12 . 30075 1 320 . 1 1 28 28 VAL HG13 H 1 0.091 0.04 . 2 . . . . 113 VAL HG13 . 30075 1 321 . 1 1 28 28 VAL HG21 H 1 -0.407 0.04 . 2 . . . . 113 VAL HG21 . 30075 1 322 . 1 1 28 28 VAL HG22 H 1 -0.407 0.04 . 2 . . . . 113 VAL HG22 . 30075 1 323 . 1 1 28 28 VAL HG23 H 1 -0.407 0.04 . 2 . . . . 113 VAL HG23 . 30075 1 324 . 1 1 28 28 VAL C C 13 180.416 0.40 . 1 . . . . 113 VAL C . 30075 1 325 . 1 1 28 28 VAL CA C 13 65.693 0.40 . 1 . . . . 113 VAL CA . 30075 1 326 . 1 1 28 28 VAL CB C 13 30.949 0.40 . 1 . . . . 113 VAL CB . 30075 1 327 . 1 1 28 28 VAL CG1 C 13 20.756 0.40 . 2 . . . . 113 VAL CG1 . 30075 1 328 . 1 1 28 28 VAL CG2 C 13 19.535 0.40 . 2 . . . . 113 VAL CG2 . 30075 1 329 . 1 1 28 28 VAL N N 15 125.174 0.40 . 1 . . . . 113 VAL N . 30075 1 330 . 1 1 29 29 CYS H H 1 8.094 0.04 . 1 . . . . 114 CYS H . 30075 1 331 . 1 1 29 29 CYS HA H 1 3.968 0.04 . 1 . . . . 114 CYS HA . 30075 1 332 . 1 1 29 29 CYS HB2 H 1 2.859 0.04 . 2 . . . . 114 CYS HB2 . 30075 1 333 . 1 1 29 29 CYS HB3 H 1 3.616 0.04 . 2 . . . . 114 CYS HB3 . 30075 1 334 . 1 1 29 29 CYS C C 13 179.400 0.40 . 1 . . . . 114 CYS C . 30075 1 335 . 1 1 29 29 CYS CA C 13 64.636 0.40 . 1 . . . . 114 CYS CA . 30075 1 336 . 1 1 29 29 CYS CB C 13 31.791 0.40 . 1 . . . . 114 CYS CB . 30075 1 337 . 1 1 29 29 CYS N N 15 124.250 0.40 . 1 . . . . 114 CYS N . 30075 1 338 . 1 1 30 30 ALA H H 1 8.080 0.04 . 1 . . . . 115 ALA H . 30075 1 339 . 1 1 30 30 ALA HA H 1 3.798 0.04 . 1 . . . . 115 ALA HA . 30075 1 340 . 1 1 30 30 ALA HB1 H 1 1.363 0.04 . 1 . . . . 115 ALA HB1 . 30075 1 341 . 1 1 30 30 ALA HB2 H 1 1.363 0.04 . 1 . . . . 115 ALA HB2 . 30075 1 342 . 1 1 30 30 ALA HB3 H 1 1.363 0.04 . 1 . . . . 115 ALA HB3 . 30075 1 343 . 1 1 30 30 ALA C C 13 177.053 0.40 . 1 . . . . 115 ALA C . 30075 1 344 . 1 1 30 30 ALA CA C 13 54.604 0.40 . 1 . . . . 115 ALA CA . 30075 1 345 . 1 1 30 30 ALA CB C 13 19.007 0.40 . 1 . . . . 115 ALA CB . 30075 1 346 . 1 1 30 30 ALA N N 15 118.964 0.40 . 1 . . . . 115 ALA N . 30075 1 347 . 1 1 31 31 GLN H H 1 7.180 0.04 . 1 . . . . 116 GLN H . 30075 1 348 . 1 1 31 31 GLN HA H 1 4.298 0.04 . 1 . . . . 116 GLN HA . 30075 1 349 . 1 1 31 31 GLN HB2 H 1 2.015 0.04 . 2 . . . . 116 GLN HB2 . 30075 1 350 . 1 1 31 31 GLN HB3 H 1 2.221 0.04 . 2 . . . . 116 GLN HB3 . 30075 1 351 . 1 1 31 31 GLN HG2 H 1 2.417 0.04 . 2 . . . . 116 GLN HG2 . 30075 1 352 . 1 1 31 31 GLN HG3 H 1 2.541 0.04 . 2 . . . . 116 GLN HG3 . 30075 1 353 . 1 1 31 31 GLN C C 13 176.395 0.40 . 1 . . . . 116 GLN C . 30075 1 354 . 1 1 31 31 GLN CA C 13 55.369 0.40 . 1 . . . . 116 GLN CA . 30075 1 355 . 1 1 31 31 GLN CB C 13 28.970 0.40 . 1 . . . . 116 GLN CB . 30075 1 356 . 1 1 31 31 GLN CG C 13 33.601 0.40 . 1 . . . . 116 GLN CG . 30075 1 357 . 1 1 31 31 GLN N N 15 113.166 0.40 . 1 . . . . 116 GLN N . 30075 1 358 . 1 1 32 32 SER H H 1 7.500 0.04 . 1 . . . . 117 SER H . 30075 1 359 . 1 1 32 32 SER HA H 1 4.394 0.04 . 1 . . . . 117 SER HA . 30075 1 360 . 1 1 32 32 SER HB2 H 1 4.123 0.04 . 2 . . . . 117 SER HB2 . 30075 1 361 . 1 1 32 32 SER HB3 H 1 4.301 0.04 . 2 . . . . 117 SER HB3 . 30075 1 362 . 1 1 32 32 SER CA C 13 58.312 0.40 . 1 . . . . 117 SER CA . 30075 1 363 . 1 1 32 32 SER CB C 13 64.685 0.40 . 1 . . . . 117 SER CB . 30075 1 364 . 1 1 32 32 SER N N 15 115.613 0.40 . 1 . . . . 117 SER N . 30075 1 365 . 1 1 33 33 ARG HB2 H 1 1.677 0.04 . 2 . . . . 118 ARG HB2 . 30075 1 366 . 1 1 33 33 ARG HB3 H 1 1.797 0.04 . 2 . . . . 118 ARG HB3 . 30075 1 367 . 1 1 33 33 ARG HG2 H 1 1.583 0.04 . 2 . . . . 118 ARG HG2 . 30075 1 368 . 1 1 33 33 ARG HG3 H 1 1.583 0.04 . 2 . . . . 118 ARG HG3 . 30075 1 369 . 1 1 33 33 ARG HD2 H 1 3.094 0.04 . 2 . . . . 118 ARG HD2 . 30075 1 370 . 1 1 33 33 ARG HD3 H 1 3.154 0.04 . 2 . . . . 118 ARG HD3 . 30075 1 371 . 1 1 33 33 ARG CB C 13 29.483 0.40 . 1 . . . . 118 ARG CB . 30075 1 372 . 1 1 33 33 ARG CG C 13 26.021 0.40 . 1 . . . . 118 ARG CG . 30075 1 373 . 1 1 33 33 ARG CD C 13 43.520 0.40 . 1 . . . . 118 ARG CD . 30075 1 374 . 1 1 34 34 LYS HA H 1 4.027 0.04 . 1 . . . . 119 LYS HA . 30075 1 375 . 1 1 34 34 LYS HB2 H 1 1.102 0.04 . 2 . . . . 119 LYS HB2 . 30075 1 376 . 1 1 34 34 LYS HB3 H 1 1.706 0.04 . 2 . . . . 119 LYS HB3 . 30075 1 377 . 1 1 34 34 LYS HG2 H 1 0.694 0.04 . 2 . . . . 119 LYS HG2 . 30075 1 378 . 1 1 34 34 LYS HG3 H 1 1.015 0.04 . 2 . . . . 119 LYS HG3 . 30075 1 379 . 1 1 34 34 LYS HD2 H 1 1.351 0.04 . 2 . . . . 119 LYS HD2 . 30075 1 380 . 1 1 34 34 LYS HD3 H 1 1.065 0.04 . 2 . . . . 119 LYS HD3 . 30075 1 381 . 1 1 34 34 LYS HE2 H 1 2.815 0.04 . 2 . . . . 119 LYS HE2 . 30075 1 382 . 1 1 34 34 LYS HE3 H 1 2.815 0.04 . 2 . . . . 119 LYS HE3 . 30075 1 383 . 1 1 34 34 LYS CA C 13 58.312 0.40 . 1 . . . . 119 LYS CA . 30075 1 384 . 1 1 34 34 LYS CB C 13 32.618 0.40 . 1 . . . . 119 LYS CB . 30075 1 385 . 1 1 34 34 LYS CG C 13 23.941 0.40 . 1 . . . . 119 LYS CG . 30075 1 386 . 1 1 34 34 LYS CD C 13 27.758 0.40 . 1 . . . . 119 LYS CD . 30075 1 387 . 1 1 34 34 LYS CE C 13 42.086 0.40 . 1 . . . . 119 LYS CE . 30075 1 388 . 1 1 35 35 HIS HE1 H 1 7.958 0.04 . 1 . . . . 120 HIS HE1 . 30075 1 389 . 1 1 35 35 HIS CE1 C 13 138.257 0.40 . 1 . . . . 120 HIS CE1 . 30075 1 390 . 1 1 36 36 ARG HA H 1 3.893 0.04 . 1 . . . . 121 ARG HA . 30075 1 391 . 1 1 36 36 ARG HB2 H 1 1.855 0.04 . 2 . . . . 121 ARG HB2 . 30075 1 392 . 1 1 36 36 ARG HB3 H 1 1.855 0.04 . 2 . . . . 121 ARG HB3 . 30075 1 393 . 1 1 36 36 ARG HG2 H 1 1.673 0.04 . 2 . . . . 121 ARG HG2 . 30075 1 394 . 1 1 36 36 ARG HG3 H 1 1.673 0.04 . 2 . . . . 121 ARG HG3 . 30075 1 395 . 1 1 36 36 ARG HD2 H 1 3.191 0.04 . 2 . . . . 121 ARG HD2 . 30075 1 396 . 1 1 36 36 ARG HD3 H 1 3.191 0.04 . 2 . . . . 121 ARG HD3 . 30075 1 397 . 1 1 36 36 ARG CA C 13 58.816 0.40 . 1 . . . . 121 ARG CA . 30075 1 398 . 1 1 36 36 ARG CB C 13 29.528 0.40 . 1 . . . . 121 ARG CB . 30075 1 399 . 1 1 36 36 ARG CG C 13 27.362 0.40 . 1 . . . . 121 ARG CG . 30075 1 400 . 1 1 36 36 ARG CD C 13 43.175 0.40 . 1 . . . . 121 ARG CD . 30075 1 401 . 1 1 37 37 ASP C C 13 176.066 0.40 . 1 . . . . 122 ASP C . 30075 1 402 . 1 1 38 38 HIS H H 1 8.137 0.04 . 1 . . . . 123 HIS H . 30075 1 403 . 1 1 38 38 HIS HE1 H 1 7.441 0.04 . 1 . . . . 123 HIS HE1 . 30075 1 404 . 1 1 38 38 HIS C C 13 174.921 0.40 . 1 . . . . 123 HIS C . 30075 1 405 . 1 1 38 38 HIS CE1 C 13 136.086 0.40 . 1 . . . . 123 HIS CE1 . 30075 1 406 . 1 1 38 38 HIS N N 15 120.425 0.40 . 1 . . . . 123 HIS N . 30075 1 407 . 1 1 39 39 ALA H H 1 8.675 0.04 . 1 . . . . 124 ALA H . 30075 1 408 . 1 1 39 39 ALA HA H 1 4.412 0.04 . 1 . . . . 124 ALA HA . 30075 1 409 . 1 1 39 39 ALA HB1 H 1 1.440 0.04 . 1 . . . . 124 ALA HB1 . 30075 1 410 . 1 1 39 39 ALA HB2 H 1 1.440 0.04 . 1 . . . . 124 ALA HB2 . 30075 1 411 . 1 1 39 39 ALA HB3 H 1 1.440 0.04 . 1 . . . . 124 ALA HB3 . 30075 1 412 . 1 1 39 39 ALA C C 13 176.016 0.40 . 1 . . . . 124 ALA C . 30075 1 413 . 1 1 39 39 ALA CA C 13 52.767 0.40 . 1 . . . . 124 ALA CA . 30075 1 414 . 1 1 39 39 ALA CB C 13 18.514 0.40 . 1 . . . . 124 ALA CB . 30075 1 415 . 1 1 39 39 ALA N N 15 126.423 0.40 . 1 . . . . 124 ALA N . 30075 1 416 . 1 1 40 40 MET H H 1 8.342 0.04 . 1 . . . . 125 MET H . 30075 1 417 . 1 1 40 40 MET HA H 1 5.529 0.04 . 1 . . . . 125 MET HA . 30075 1 418 . 1 1 40 40 MET HB2 H 1 1.716 0.04 . 2 . . . . 125 MET HB2 . 30075 1 419 . 1 1 40 40 MET HB3 H 1 1.967 0.04 . 2 . . . . 125 MET HB3 . 30075 1 420 . 1 1 40 40 MET HG2 H 1 2.438 0.04 . 2 . . . . 125 MET HG2 . 30075 1 421 . 1 1 40 40 MET HG3 H 1 2.694 0.04 . 2 . . . . 125 MET HG3 . 30075 1 422 . 1 1 40 40 MET HE1 H 1 2.202 0.04 . 1 . . . . 125 MET HE1 . 30075 1 423 . 1 1 40 40 MET HE2 H 1 2.202 0.04 . 1 . . . . 125 MET HE2 . 30075 1 424 . 1 1 40 40 MET HE3 H 1 2.202 0.04 . 1 . . . . 125 MET HE3 . 30075 1 425 . 1 1 40 40 MET C C 13 176.080 0.40 . 1 . . . . 125 MET C . 30075 1 426 . 1 1 40 40 MET CA C 13 54.133 0.40 . 1 . . . . 125 MET CA . 30075 1 427 . 1 1 40 40 MET CB C 13 37.130 0.40 . 1 . . . . 125 MET CB . 30075 1 428 . 1 1 40 40 MET CG C 13 32.116 0.40 . 1 . . . . 125 MET CG . 30075 1 429 . 1 1 40 40 MET CE C 13 18.775 0.40 . 1 . . . . 125 MET CE . 30075 1 430 . 1 1 40 40 MET N N 15 121.252 0.40 . 1 . . . . 125 MET N . 30075 1 431 . 1 1 41 41 VAL H H 1 8.947 0.04 . 1 . . . . 126 VAL H . 30075 1 432 . 1 1 41 41 VAL HA H 1 4.945 0.04 . 1 . . . . 126 VAL HA . 30075 1 433 . 1 1 41 41 VAL HB H 1 2.325 0.04 . 1 . . . . 126 VAL HB . 30075 1 434 . 1 1 41 41 VAL HG11 H 1 1.011 0.04 . 2 . . . . 126 VAL HG11 . 30075 1 435 . 1 1 41 41 VAL HG12 H 1 1.011 0.04 . 2 . . . . 126 VAL HG12 . 30075 1 436 . 1 1 41 41 VAL HG13 H 1 1.011 0.04 . 2 . . . . 126 VAL HG13 . 30075 1 437 . 1 1 41 41 VAL HG21 H 1 0.988 0.04 . 2 . . . . 126 VAL HG21 . 30075 1 438 . 1 1 41 41 VAL HG22 H 1 0.988 0.04 . 2 . . . . 126 VAL HG22 . 30075 1 439 . 1 1 41 41 VAL HG23 H 1 0.988 0.04 . 2 . . . . 126 VAL HG23 . 30075 1 440 . 1 1 41 41 VAL CA C 13 58.117 0.40 . 1 . . . . 126 VAL CA . 30075 1 441 . 1 1 41 41 VAL CB C 13 33.712 0.40 . 1 . . . . 126 VAL CB . 30075 1 442 . 1 1 41 41 VAL CG1 C 13 18.993 0.40 . 2 . . . . 126 VAL CG1 . 30075 1 443 . 1 1 41 41 VAL CG2 C 13 21.766 0.40 . 2 . . . . 126 VAL CG2 . 30075 1 444 . 1 1 41 41 VAL N N 15 117.208 0.40 . 1 . . . . 126 VAL N . 30075 1 445 . 1 1 42 42 PRO HA H 1 4.597 0.04 . 1 . . . . 127 PRO HA . 30075 1 446 . 1 1 42 42 PRO HB2 H 1 2.406 0.04 . 2 . . . . 127 PRO HB2 . 30075 1 447 . 1 1 42 42 PRO HB3 H 1 1.858 0.04 . 2 . . . . 127 PRO HB3 . 30075 1 448 . 1 1 42 42 PRO HG2 H 1 1.957 0.04 . 2 . . . . 127 PRO HG2 . 30075 1 449 . 1 1 42 42 PRO HG3 H 1 2.139 0.04 . 2 . . . . 127 PRO HG3 . 30075 1 450 . 1 1 42 42 PRO HD2 H 1 3.693 0.04 . 2 . . . . 127 PRO HD2 . 30075 1 451 . 1 1 42 42 PRO HD3 H 1 3.845 0.04 . 2 . . . . 127 PRO HD3 . 30075 1 452 . 1 1 42 42 PRO C C 13 176.882 0.40 . 1 . . . . 127 PRO C . 30075 1 453 . 1 1 42 42 PRO CA C 13 63.222 0.40 . 1 . . . . 127 PRO CA . 30075 1 454 . 1 1 42 42 PRO CB C 13 32.172 0.40 . 1 . . . . 127 PRO CB . 30075 1 455 . 1 1 42 42 PRO CG C 13 27.911 0.40 . 1 . . . . 127 PRO CG . 30075 1 456 . 1 1 42 42 PRO CD C 13 50.776 0.40 . 1 . . . . 127 PRO CD . 30075 1 457 . 1 1 43 43 LEU H H 1 7.769 0.04 . 1 . . . . 128 LEU H . 30075 1 458 . 1 1 43 43 LEU HA H 1 4.199 0.04 . 1 . . . . 128 LEU HA . 30075 1 459 . 1 1 43 43 LEU HB2 H 1 1.251 0.04 . 2 . . . . 128 LEU HB2 . 30075 1 460 . 1 1 43 43 LEU HB3 H 1 1.510 0.04 . 2 . . . . 128 LEU HB3 . 30075 1 461 . 1 1 43 43 LEU HG H 1 1.352 0.04 . 1 . . . . 128 LEU HG . 30075 1 462 . 1 1 43 43 LEU HD11 H 1 0.804 0.04 . 2 . . . . 128 LEU HD11 . 30075 1 463 . 1 1 43 43 LEU HD12 H 1 0.804 0.04 . 2 . . . . 128 LEU HD12 . 30075 1 464 . 1 1 43 43 LEU HD13 H 1 0.804 0.04 . 2 . . . . 128 LEU HD13 . 30075 1 465 . 1 1 43 43 LEU HD21 H 1 0.796 0.04 . 2 . . . . 128 LEU HD21 . 30075 1 466 . 1 1 43 43 LEU HD22 H 1 0.796 0.04 . 2 . . . . 128 LEU HD22 . 30075 1 467 . 1 1 43 43 LEU HD23 H 1 0.796 0.04 . 2 . . . . 128 LEU HD23 . 30075 1 468 . 1 1 43 43 LEU C C 13 176.789 0.40 . 1 . . . . 128 LEU C . 30075 1 469 . 1 1 43 43 LEU CA C 13 55.174 0.40 . 1 . . . . 128 LEU CA . 30075 1 470 . 1 1 43 43 LEU CB C 13 42.805 0.40 . 1 . . . . 128 LEU CB . 30075 1 471 . 1 1 43 43 LEU CG C 13 26.981 0.40 . 1 . . . . 128 LEU CG . 30075 1 472 . 1 1 43 43 LEU CD1 C 13 24.914 0.40 . 2 . . . . 128 LEU CD1 . 30075 1 473 . 1 1 43 43 LEU CD2 C 13 24.777 0.40 . 2 . . . . 128 LEU CD2 . 30075 1 474 . 1 1 43 43 LEU N N 15 123.226 0.40 . 1 . . . . 128 LEU N . 30075 1 475 . 1 1 44 44 GLU H H 1 8.420 0.04 . 1 . . . . 129 GLU H . 30075 1 476 . 1 1 44 44 GLU HA H 1 4.344 0.04 . 1 . . . . 129 GLU HA . 30075 1 477 . 1 1 44 44 GLU HB2 H 1 1.846 0.04 . 2 . . . . 129 GLU HB2 . 30075 1 478 . 1 1 44 44 GLU HB3 H 1 2.026 0.04 . 2 . . . . 129 GLU HB3 . 30075 1 479 . 1 1 44 44 GLU HG2 H 1 2.199 0.04 . 2 . . . . 129 GLU HG2 . 30075 1 480 . 1 1 44 44 GLU HG3 H 1 2.199 0.04 . 2 . . . . 129 GLU HG3 . 30075 1 481 . 1 1 44 44 GLU C C 13 175.179 0.40 . 1 . . . . 129 GLU C . 30075 1 482 . 1 1 44 44 GLU CA C 13 56.035 0.40 . 1 . . . . 129 GLU CA . 30075 1 483 . 1 1 44 44 GLU CB C 13 30.841 0.40 . 1 . . . . 129 GLU CB . 30075 1 484 . 1 1 44 44 GLU CG C 13 36.172 0.40 . 1 . . . . 129 GLU CG . 30075 1 485 . 1 1 44 44 GLU N N 15 122.596 0.40 . 1 . . . . 129 GLU N . 30075 1 486 . 1 1 45 45 GLU H H 1 8.024 0.04 . 1 . . . . 130 GLU H . 30075 1 487 . 1 1 45 45 GLU HA H 1 4.100 0.04 . 1 . . . . 130 GLU HA . 30075 1 488 . 1 1 45 45 GLU HB2 H 1 1.865 0.04 . 2 . . . . 130 GLU HB2 . 30075 1 489 . 1 1 45 45 GLU HB3 H 1 2.021 0.04 . 2 . . . . 130 GLU HB3 . 30075 1 490 . 1 1 45 45 GLU HG2 H 1 2.175 0.04 . 2 . . . . 130 GLU HG2 . 30075 1 491 . 1 1 45 45 GLU HG3 H 1 2.175 0.04 . 2 . . . . 130 GLU HG3 . 30075 1 492 . 1 1 45 45 GLU CA C 13 58.037 0.40 . 1 . . . . 130 GLU CA . 30075 1 493 . 1 1 45 45 GLU CB C 13 31.362 0.40 . 1 . . . . 130 GLU CB . 30075 1 494 . 1 1 45 45 GLU CG C 13 36.798 0.40 . 1 . . . . 130 GLU CG . 30075 1 495 . 1 1 45 45 GLU N N 15 127.269 0.40 . 1 . . . . 130 GLU N . 30075 1 stop_ save_