data_16815 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16815 _Entry.Title ; Structure of the three-Cys2His2 domain of mouse testis zinc finger protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-03-31 _Entry.Accession_date 2010-03-31 _Entry.Last_release_date 2010-07-27 _Entry.Original_release_date 2010-07-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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.Entry_ID 1 Chun-Chi Chou . . . 16815 2 Yuan-Chao Lou . . . 16815 3 Chinpan Chen . . . 16815 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 16815 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID protein/DNA . 16815 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16815 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 103 16815 '15N chemical shifts' 25 16815 '1H chemical shifts' 157 16815 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 . . 2010-07-27 2010-03-31 original author . 16815 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 16814 'mouse testis zinc finger protein' 16815 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16815 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 20544958 _Citation.Full_citation . _Citation.Title 'Structure and DNA binding characteristics of the three-Cys2His2 domain of mouse testis zinc finger protein.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full Proteins _Citation.Journal_volume 78 _Citation.Journal_issue 10 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 2202 _Citation.Page_last 2212 _Citation.Year 2010 _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.Entry_ID _Citation_author.Citation_ID 1 Chun-Chi Chou . . . 16815 1 2 Yuan-Chao Lou . . . 16815 1 3 Tang Tang . K. . 16815 1 4 Chinpan Chen . . . 16815 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16815 _Assembly.ID 1 _Assembly.Name mTZD_finger3 _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 mTZD_finger3 1 $mTZD_finger3 A . yes native no no . . . 16815 1 2 'ZINC ION' 2 $ZN B . no native no no . . . 16815 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_mTZD_finger3 _Entity.Sf_category entity _Entity.Sf_framecode mTZD_finger3 _Entity.Entry_ID 16815 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name mTZD_finger3 _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 ; AAPYRCPLCRAGCPSLASMQ AHMRGHS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 27 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'free and other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2872.3 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2KVG . "Structure Of The Three-Cys2his2 Domain Of Mouse Testis Zinc Finger Protein" . . . . . 100.00 27 100.00 100.00 3.31e-09 . . . . 16815 1 2 no DBJ BAB30015 . "unnamed protein product [Mus musculus]" . . . . . 100.00 101 100.00 100.00 3.41e-09 . . . . 16815 1 3 no GB AAF61244 . "repressor of GATA [Mus musculus]" . . . . . 100.00 465 100.00 100.00 1.41e-08 . . . . 16815 1 4 no GB AAI37688 . "Zinc finger and BTB domain containing 32 [Mus musculus]" . . . . . 100.00 465 100.00 100.00 1.41e-08 . . . . 16815 1 5 no GB AAK13198 . "zinc finger protein TZFP [Mus musculus]" . . . . . 100.00 465 100.00 100.00 1.41e-08 . . . . 16815 1 6 no GB EDL24005 . "zinc finger and BTB domain containing 32 [Mus musculus]" . . . . . 100.00 465 100.00 100.00 1.41e-08 . . . . 16815 1 7 no GB EDM07732 . "rCG53796 [Rattus norvegicus]" . . . . . 100.00 483 100.00 100.00 1.57e-08 . . . . 16815 1 8 no REF NP_001102987 . "zinc finger and BTB domain-containing protein 32 [Rattus norvegicus]" . . . . . 100.00 483 100.00 100.00 1.57e-08 . . . . 16815 1 9 no REF NP_067372 . "zinc finger and BTB domain-containing protein 32 [Mus musculus]" . . . . . 100.00 465 100.00 100.00 1.41e-08 . . . . 16815 1 10 no REF XP_002920975 . "PREDICTED: zinc finger and BTB domain-containing protein 32 isoform X1 [Ailuropoda melanoleuca]" . . . . . 100.00 488 100.00 100.00 1.37e-08 . . . . 16815 1 11 no REF XP_004396532 . "PREDICTED: zinc finger and BTB domain-containing protein 32 [Odobenus rosmarus divergens]" . . . . . 100.00 488 100.00 100.00 1.53e-08 . . . . 16815 1 12 no REF XP_005616754 . "PREDICTED: zinc finger and BTB domain-containing protein 32 isoform X3 [Canis lupus familiaris]" . . . . . 100.00 486 100.00 100.00 1.96e-08 . . . . 16815 1 13 no SP Q9JKD9 . "RecName: Full=Zinc finger and BTB domain-containing protein 32; AltName: Full=Repressor of GATA; AltName: Full=Testis zinc fing" . . . . . 100.00 465 100.00 100.00 1.41e-08 . . . . 16815 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID @ abbreviation 16815 1 @ common 16815 1 @ variant 16815 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 56 ALA . 16815 1 2 57 ALA . 16815 1 3 58 PRO . 16815 1 4 59 TYR . 16815 1 5 60 ARG . 16815 1 6 61 CYS . 16815 1 7 62 PRO . 16815 1 8 63 LEU . 16815 1 9 64 CYS . 16815 1 10 65 ARG . 16815 1 11 66 ALA . 16815 1 12 67 GLY . 16815 1 13 68 CYS . 16815 1 14 69 PRO . 16815 1 15 70 SER . 16815 1 16 71 LEU . 16815 1 17 72 ALA . 16815 1 18 73 SER . 16815 1 19 74 MET . 16815 1 20 75 GLN . 16815 1 21 76 ALA . 16815 1 22 77 HIS . 16815 1 23 78 MET . 16815 1 24 79 ARG . 16815 1 25 80 GLY . 16815 1 26 81 HIS . 16815 1 27 82 SER . 16815 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 . ALA 1 1 16815 1 . ALA 2 2 16815 1 . PRO 3 3 16815 1 . TYR 4 4 16815 1 . ARG 5 5 16815 1 . CYS 6 6 16815 1 . PRO 7 7 16815 1 . LEU 8 8 16815 1 . CYS 9 9 16815 1 . ARG 10 10 16815 1 . ALA 11 11 16815 1 . GLY 12 12 16815 1 . CYS 13 13 16815 1 . PRO 14 14 16815 1 . SER 15 15 16815 1 . LEU 16 16 16815 1 . ALA 17 17 16815 1 . SER 18 18 16815 1 . MET 19 19 16815 1 . GLN 20 20 16815 1 . ALA 21 21 16815 1 . HIS 22 22 16815 1 . MET 23 23 16815 1 . ARG 24 24 16815 1 . GLY 25 25 16815 1 . HIS 26 26 16815 1 . SER 27 27 16815 1 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 16815 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . ZN . 16815 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 16815 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $mTZD_finger3 . 10090 organism . 'Mus musculus' 'house mouse' . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . . . . . . . . . . . 16815 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 16815 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $mTZD_finger3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli Tuner(DE3)pLacI . . . . . . . . . . . . . . . pETBlue-1 . . . . . . 16815 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 16815 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 no _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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 16:52:42 2009 ; _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/Zn/q+2 InChI InChI 1.02b 16815 ZN PTFCDOFLOPIGGS-UHFFFAOYAK InChIKey InChI 1.02b 16815 ZN [Zn++] SMILES CACTVS 3.341 16815 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 16815 ZN [Zn+2] SMILES ACDLabs 10.04 16815 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 16815 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 16815 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 16815 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 16815 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 . . N 2 . . . . . . . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 . . 16815 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16815 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'acetic acid' '[U-99% 2H]' . . . . . . 50 . . mM . . . . 16815 1 2 'sodium chloride' 'natural abundance' . . . . . . 20 . . mM . . . . 16815 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16815 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16815 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 16815 _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' 20 . mM 16815 1 pH 6.0 . pH 16815 1 pressure 1 . atm 16815 1 temperature 298 . K 16815 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 16815 _Software.ID 1 _Software.Name 'X-PLOR NIH' _Software.Version 2.18 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 16815 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16815 1 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 16815 _Software.ID 2 _Software.Name NMRView _Software.Version 5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 16815 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16815 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 16815 _Software.ID 3 _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' . . 16815 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 16815 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16815 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 16815 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 16815 _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 spectrometer_1 Bruker Avance . 800 . . . 16815 1 2 spectrometer_2 Bruker Avance . 600 . . . 16815 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 16815 _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 . . . . . . . . . . . . . . . . . . . . . 16815 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16815 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16815 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16815 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16815 1 6 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16815 1 7 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16815 1 8 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16815 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16815 1 10 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 16815 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 16815 _Chem_shift_reference.ID 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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16815 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16815 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16815 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_assignments_zf3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assignments_zf3 _Assigned_chem_shift_list.Entry_ID 16815 _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 $chemical_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' . . . 16815 1 2 '2D 1H-13C HSQC' . . . 16815 1 3 '3D CBCA(CO)NH' . . . 16815 1 4 '3D HNCACB' . . . 16815 1 5 '3D HNCO' . . . 16815 1 6 '3D HN(CO)CA' . . . 16815 1 7 '3D HBHA(CO)NH' . . . 16815 1 8 '3D HCCH-TOCSY' . . . 16815 1 9 '3D 1H-15N NOESY' . . . 16815 1 10 '3D 1H-13C NOESY' . . . 16815 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 ALA H H 1 8.062 . . 1 . . . . 56 ALA HN . 16815 1 2 . 1 1 1 1 ALA HA H 1 4.277 . . 1 . . . . 56 ALA HA . 16815 1 3 . 1 1 1 1 ALA HB1 H 1 1.307 . . 1 . . . . 56 ALA HB1 . 16815 1 4 . 1 1 1 1 ALA HB2 H 1 1.307 . . 1 . . . . 56 ALA HB1 . 16815 1 5 . 1 1 1 1 ALA HB3 H 1 1.307 . . 1 . . . . 56 ALA HB1 . 16815 1 6 . 1 1 1 1 ALA C C 13 177.180 . . 1 . . . . 56 ALA C . 16815 1 7 . 1 1 1 1 ALA CA C 13 51.985 . . 1 . . . . 56 ALA CA . 16815 1 8 . 1 1 1 1 ALA CB C 13 19.284 . . 1 . . . . 56 ALA CB . 16815 1 9 . 1 1 1 1 ALA N N 15 123.086 . . 1 . . . . 56 ALA N . 16815 1 10 . 1 1 2 2 ALA H H 1 8.178 . . 1 . . . . 57 ALA HN . 16815 1 11 . 1 1 2 2 ALA HA H 1 4.482 . . 1 . . . . 57 ALA HA . 16815 1 12 . 1 1 2 2 ALA HB1 H 1 1.209 . . 1 . . . . 57 ALA HB1 . 16815 1 13 . 1 1 2 2 ALA HB2 H 1 1.209 . . 1 . . . . 57 ALA HB1 . 16815 1 14 . 1 1 2 2 ALA HB3 H 1 1.209 . . 1 . . . . 57 ALA HB1 . 16815 1 15 . 1 1 2 2 ALA C C 13 175.420 . . 1 . . . . 57 ALA C . 16815 1 16 . 1 1 2 2 ALA CA C 13 49.982 . . 1 . . . . 57 ALA CA . 16815 1 17 . 1 1 2 2 ALA CB C 13 18.693 . . 1 . . . . 57 ALA CB . 16815 1 18 . 1 1 2 2 ALA N N 15 123.538 . . 1 . . . . 57 ALA N . 16815 1 19 . 1 1 3 3 PRO HA H 1 4.183 . . 1 . . . . 58 PRO HA . 16815 1 20 . 1 1 3 3 PRO HB2 H 1 1.495 . . 2 . . . . 58 PRO HB1 . 16815 1 21 . 1 1 3 3 PRO HB3 H 1 2.022 . . 2 . . . . 58 PRO HB2 . 16815 1 22 . 1 1 3 3 PRO HD2 H 1 3.602 . . 2 . . . . 58 PRO HD1 . 16815 1 23 . 1 1 3 3 PRO HD3 H 1 3.715 . . 2 . . . . 58 PRO HD2 . 16815 1 24 . 1 1 3 3 PRO HG2 H 1 1.921 . . 2 . . . . 58 PRO HG1 . 16815 1 25 . 1 1 3 3 PRO HG3 H 1 1.921 . . 2 . . . . 58 PRO HG2 . 16815 1 26 . 1 1 3 3 PRO C C 13 175.790 . . 1 . . . . 58 PRO C . 16815 1 27 . 1 1 3 3 PRO CA C 13 63.543 . . 1 . . . . 58 PRO CA . 16815 1 28 . 1 1 3 3 PRO CB C 13 31.500 . . 1 . . . . 58 PRO CB . 16815 1 29 . 1 1 3 3 PRO CD C 13 50.369 . . 1 . . . . 58 PRO CD . 16815 1 30 . 1 1 3 3 PRO CG C 13 26.912 . . 1 . . . . 58 PRO CG . 16815 1 31 . 1 1 4 4 TYR H H 1 7.498 . . 1 . . . . 59 TYR HN . 16815 1 32 . 1 1 4 4 TYR HA H 1 4.483 . . 1 . . . . 59 TYR HA . 16815 1 33 . 1 1 4 4 TYR HB2 H 1 2.444 . . 2 . . . . 59 TYR HB1 . 16815 1 34 . 1 1 4 4 TYR HB3 H 1 2.933 . . 2 . . . . 59 TYR HB2 . 16815 1 35 . 1 1 4 4 TYR HD1 H 1 6.889 . . 3 . . . . 59 TYR HD1 . 16815 1 36 . 1 1 4 4 TYR HD2 H 1 6.914 . . 3 . . . . 59 TYR HD2 . 16815 1 37 . 1 1 4 4 TYR HE1 H 1 6.770 . . 3 . . . . 59 TYR HE1 . 16815 1 38 . 1 1 4 4 TYR C C 13 174.240 . . 1 . . . . 59 TYR C . 16815 1 39 . 1 1 4 4 TYR CA C 13 56.965 . . 1 . . . . 59 TYR CA . 16815 1 40 . 1 1 4 4 TYR CB C 13 39.957 . . 1 . . . . 59 TYR CB . 16815 1 41 . 1 1 4 4 TYR CD1 C 13 57.927 . . 3 . . . . 59 TYR CD1 . 16815 1 42 . 1 1 4 4 TYR CD2 C 13 57.927 . . 3 . . . . 59 TYR CD2 . 16815 1 43 . 1 1 4 4 TYR CE1 C 13 57.593 . . 3 . . . . 59 TYR CE1 . 16815 1 44 . 1 1 4 4 TYR N N 15 116.473 . . 1 . . . . 59 TYR N . 16815 1 45 . 1 1 5 5 ARG H H 1 8.421 . . 1 . . . . 60 ARG HN . 16815 1 46 . 1 1 5 5 ARG HA H 1 4.956 . . 1 . . . . 60 ARG HA . 16815 1 47 . 1 1 5 5 ARG HB2 H 1 1.380 . . 2 . . . . 60 ARG HB1 . 16815 1 48 . 1 1 5 5 ARG HB3 H 1 1.571 . . 2 . . . . 60 ARG HB2 . 16815 1 49 . 1 1 5 5 ARG HD2 H 1 3.037 . . 2 . . . . 60 ARG HD1 . 16815 1 50 . 1 1 5 5 ARG HD3 H 1 3.037 . . 2 . . . . 60 ARG HD2 . 16815 1 51 . 1 1 5 5 ARG HG2 H 1 1.324 . . 2 . . . . 60 ARG HG1 . 16815 1 52 . 1 1 5 5 ARG HG3 H 1 1.324 . . 2 . . . . 60 ARG HG2 . 16815 1 53 . 1 1 5 5 ARG C C 13 175.140 . . 1 . . . . 60 ARG C . 16815 1 54 . 1 1 5 5 ARG CA C 13 53.677 . . 1 . . . . 60 ARG CA . 16815 1 55 . 1 1 5 5 ARG CB C 13 32.558 . . 1 . . . . 60 ARG CB . 16815 1 56 . 1 1 5 5 ARG CD C 13 42.911 . . 1 . . . . 60 ARG CD . 16815 1 57 . 1 1 5 5 ARG CG C 13 26.719 . . 1 . . . . 60 ARG CG . 16815 1 58 . 1 1 5 5 ARG N N 15 121.716 . . 1 . . . . 60 ARG N . 16815 1 59 . 1 1 6 6 CYS H H 1 8.828 . . 1 . . . . 61 CYS HN . 16815 1 60 . 1 1 6 6 CYS HA H 1 4.961 . . 1 . . . . 61 CYS HA . 16815 1 61 . 1 1 6 6 CYS HB2 H 1 2.621 . . 2 . . . . 61 CYS HB1 . 16815 1 62 . 1 1 6 6 CYS HB3 H 1 3.187 . . 2 . . . . 61 CYS HB2 . 16815 1 63 . 1 1 6 6 CYS C C 13 176.320 . . 1 . . . . 61 CYS C . 16815 1 64 . 1 1 6 6 CYS CA C 13 57.061 . . 1 . . . . 61 CYS CA . 16815 1 65 . 1 1 6 6 CYS CB C 13 30.815 . . 1 . . . . 61 CYS CB . 16815 1 66 . 1 1 6 6 CYS N N 15 128.049 . . 1 . . . . 61 CYS N . 16815 1 67 . 1 1 7 7 PRO HA H 1 4.474 . . 1 . . . . 62 PRO HA . 16815 1 68 . 1 1 7 7 PRO HB2 H 1 2.013 . . 2 . . . . 62 PRO HB1 . 16815 1 69 . 1 1 7 7 PRO HB3 H 1 2.355 . . 2 . . . . 62 PRO HB2 . 16815 1 70 . 1 1 7 7 PRO HG2 H 1 2.016 . . 2 . . . . 62 PRO HG1 . 16815 1 71 . 1 1 7 7 PRO HG3 H 1 2.199 . . 2 . . . . 62 PRO HG2 . 16815 1 72 . 1 1 7 7 PRO C C 13 176.640 . . 1 . . . . 62 PRO C . 16815 1 73 . 1 1 7 7 PRO CA C 13 64.237 . . 1 . . . . 62 PRO CA . 16815 1 74 . 1 1 7 7 PRO CB C 13 32.250 . . 1 . . . . 62 PRO CB . 16815 1 75 . 1 1 7 7 PRO CD C 13 51.491 . . 1 . . . . 62 PRO CD . 16815 1 76 . 1 1 7 7 PRO CG C 13 26.924 . . 1 . . . . 62 PRO CG . 16815 1 77 . 1 1 8 8 LEU H H 1 9.014 . . 1 . . . . 63 LEU HN . 16815 1 78 . 1 1 8 8 LEU HA H 1 4.374 . . 1 . . . . 63 LEU HA . 16815 1 79 . 1 1 8 8 LEU HB2 H 1 1.089 . . 2 . . . . 63 LEU HB1 . 16815 1 80 . 1 1 8 8 LEU HB3 H 1 1.089 . . 2 . . . . 63 LEU HB2 . 16815 1 81 . 1 1 8 8 LEU HD11 H 1 0.650 . . 2 . . . . 63 LEU HD11 . 16815 1 82 . 1 1 8 8 LEU HD12 H 1 0.650 . . 2 . . . . 63 LEU HD11 . 16815 1 83 . 1 1 8 8 LEU HD13 H 1 0.650 . . 2 . . . . 63 LEU HD11 . 16815 1 84 . 1 1 8 8 LEU HD21 H 1 0.583 . . 2 . . . . 63 LEU HD21 . 16815 1 85 . 1 1 8 8 LEU HD22 H 1 0.583 . . 2 . . . . 63 LEU HD21 . 16815 1 86 . 1 1 8 8 LEU HD23 H 1 0.583 . . 2 . . . . 63 LEU HD21 . 16815 1 87 . 1 1 8 8 LEU HG H 1 0.906 . . 1 . . . . 63 LEU HG . 16815 1 88 . 1 1 8 8 LEU C C 13 177.850 . . 1 . . . . 63 LEU C . 16815 1 89 . 1 1 8 8 LEU CA C 13 56.753 . . 1 . . . . 63 LEU CA . 16815 1 90 . 1 1 8 8 LEU CB C 13 42.297 . . 1 . . . . 63 LEU CB . 16815 1 91 . 1 1 8 8 LEU CD1 C 13 24.648 . . 1 . . . . 63 LEU CD1 . 16815 1 92 . 1 1 8 8 LEU CD2 C 13 22.351 . . 1 . . . . 63 LEU CD2 . 16815 1 93 . 1 1 8 8 LEU CG C 13 27.257 . . 1 . . . . 63 LEU CG . 16815 1 94 . 1 1 8 8 LEU N N 15 121.436 . . 1 . . . . 63 LEU N . 16815 1 95 . 1 1 9 9 CYS H H 1 8.538 . . 1 . . . . 64 CYS HN . 16815 1 96 . 1 1 9 9 CYS HA H 1 5.097 . . 1 . . . . 64 CYS HA . 16815 1 97 . 1 1 9 9 CYS HB2 H 1 2.820 . . 2 . . . . 64 CYS HB1 . 16815 1 98 . 1 1 9 9 CYS HB3 H 1 3.429 . . 2 . . . . 64 CYS HB2 . 16815 1 99 . 1 1 9 9 CYS C C 13 175.540 . . 1 . . . . 64 CYS C . 16815 1 100 . 1 1 9 9 CYS CA C 13 58.804 . . 1 . . . . 64 CYS CA . 16815 1 101 . 1 1 9 9 CYS CB C 13 31.840 . . 1 . . . . 64 CYS CB . 16815 1 102 . 1 1 9 9 CYS N N 15 118.190 . . 1 . . . . 64 CYS N . 16815 1 103 . 1 1 10 10 ARG H H 1 7.945 . . 1 . . . . 65 ARG HN . 16815 1 104 . 1 1 10 10 ARG HA H 1 4.062 . . 1 . . . . 65 ARG HA . 16815 1 105 . 1 1 10 10 ARG HB2 H 1 2.053 . . 2 . . . . 65 ARG HB1 . 16815 1 106 . 1 1 10 10 ARG HB3 H 1 2.214 . . 2 . . . . 65 ARG HB2 . 16815 1 107 . 1 1 10 10 ARG HD2 H 1 3.146 . . 2 . . . . 65 ARG HD1 . 16815 1 108 . 1 1 10 10 ARG HD3 H 1 3.146 . . 2 . . . . 65 ARG HD2 . 16815 1 109 . 1 1 10 10 ARG C C 13 174.670 . . 1 . . . . 65 ARG C . 16815 1 110 . 1 1 10 10 ARG CA C 13 58.701 . . 1 . . . . 65 ARG CA . 16815 1 111 . 1 1 10 10 ARG CB C 13 26.919 . . 1 . . . . 65 ARG CB . 16815 1 112 . 1 1 10 10 ARG CD C 13 42.514 . . 1 . . . . 65 ARG CD . 16815 1 113 . 1 1 10 10 ARG N N 15 116.493 . . 1 . . . . 65 ARG N . 16815 1 114 . 1 1 11 11 ALA H H 1 8.334 . . 1 . . . . 66 ALA HN . 16815 1 115 . 1 1 11 11 ALA HA H 1 4.133 . . 1 . . . . 66 ALA HA . 16815 1 116 . 1 1 11 11 ALA HB1 H 1 1.029 . . 1 . . . . 66 ALA HB1 . 16815 1 117 . 1 1 11 11 ALA HB2 H 1 1.029 . . 1 . . . . 66 ALA HB1 . 16815 1 118 . 1 1 11 11 ALA HB3 H 1 1.029 . . 1 . . . . 66 ALA HB1 . 16815 1 119 . 1 1 11 11 ALA C C 13 177.360 . . 1 . . . . 66 ALA C . 16815 1 120 . 1 1 11 11 ALA CA C 13 53.667 . . 1 . . . . 66 ALA CA . 16815 1 121 . 1 1 11 11 ALA CB C 13 19.435 . . 1 . . . . 66 ALA CB . 16815 1 122 . 1 1 11 11 ALA N N 15 124.818 . . 1 . . . . 66 ALA N . 16815 1 123 . 1 1 12 12 GLY H H 1 8.551 . . 1 . . . . 67 GLY HN . 16815 1 124 . 1 1 12 12 GLY HA2 H 1 3.470 . . 2 . . . . 67 GLY HA1 . 16815 1 125 . 1 1 12 12 GLY HA3 H 1 4.504 . . 2 . . . . 67 GLY HA2 . 16815 1 126 . 1 1 12 12 GLY C C 13 174.050 . . 1 . . . . 67 GLY C . 16815 1 127 . 1 1 12 12 GLY CA C 13 45.065 . . 1 . . . . 67 GLY CA . 16815 1 128 . 1 1 12 12 GLY N N 15 108.864 . . 1 . . . . 67 GLY N . 16815 1 129 . 1 1 13 13 CYS H H 1 8.693 . . 1 . . . . 68 CYS HN . 16815 1 130 . 1 1 13 13 CYS HA H 1 4.989 . . 1 . . . . 68 CYS HA . 16815 1 131 . 1 1 13 13 CYS HB2 H 1 2.628 . . 2 . . . . 68 CYS HB1 . 16815 1 132 . 1 1 13 13 CYS HB3 H 1 2.980 . . 2 . . . . 68 CYS HB2 . 16815 1 133 . 1 1 13 13 CYS C C 13 181.510 . . 1 . . . . 68 CYS C . 16815 1 134 . 1 1 13 13 CYS CA C 13 55.728 . . 1 . . . . 68 CYS CA . 16815 1 135 . 1 1 13 13 CYS CB C 13 31.020 . . 1 . . . . 68 CYS CB . 16815 1 136 . 1 1 13 13 CYS N N 15 121.792 . . 1 . . . . 68 CYS N . 16815 1 137 . 1 1 14 14 PRO HA H 1 4.585 . . 1 . . . . 69 PRO HA . 16815 1 138 . 1 1 14 14 PRO HB2 H 1 2.134 . . 2 . . . . 69 PRO HB1 . 16815 1 139 . 1 1 14 14 PRO HB3 H 1 2.304 . . 2 . . . . 69 PRO HB2 . 16815 1 140 . 1 1 14 14 PRO HD2 H 1 3.550 . . 2 . . . . 69 PRO HD1 . 16815 1 141 . 1 1 14 14 PRO HD3 H 1 3.795 . . 2 . . . . 69 PRO HD2 . 16815 1 142 . 1 1 14 14 PRO HG2 H 1 2.014 . . 2 . . . . 69 PRO HG1 . 16815 1 143 . 1 1 14 14 PRO HG3 H 1 2.176 . . 2 . . . . 69 PRO HG2 . 16815 1 144 . 1 1 14 14 PRO C C 13 175.500 . . 1 . . . . 69 PRO C . 16815 1 145 . 1 1 14 14 PRO CA C 13 64.105 . . 1 . . . . 69 PRO CA . 16815 1 146 . 1 1 14 14 PRO CB C 13 32.558 . . 1 . . . . 69 PRO CB . 16815 1 147 . 1 1 14 14 PRO CD C 13 50.723 . . 1 . . . . 69 PRO CD . 16815 1 148 . 1 1 14 14 PRO CG C 13 26.689 . . 1 . . . . 69 PRO CG . 16815 1 149 . 1 1 15 15 SER H H 1 7.189 . . 1 . . . . 70 SER HN . 16815 1 150 . 1 1 15 15 SER HA H 1 4.665 . . 1 . . . . 70 SER HA . 16815 1 151 . 1 1 15 15 SER HB2 H 1 3.942 . . 2 . . . . 70 SER HB1 . 16815 1 152 . 1 1 15 15 SER HB3 H 1 4.133 . . 2 . . . . 70 SER HB2 . 16815 1 153 . 1 1 15 15 SER C C 13 172.940 . . 1 . . . . 70 SER C . 16815 1 154 . 1 1 15 15 SER CA C 13 55.933 . . 1 . . . . 70 SER CA . 16815 1 155 . 1 1 15 15 SER CB C 13 66.904 . . 1 . . . . 70 SER CB . 16815 1 156 . 1 1 15 15 SER N N 15 110.436 . . 1 . . . . 70 SER N . 16815 1 157 . 1 1 16 16 LEU H H 1 8.656 . . 1 . . . . 71 LEU HN . 16815 1 158 . 1 1 16 16 LEU HA H 1 3.329 . . 1 . . . . 71 LEU HA . 16815 1 159 . 1 1 16 16 LEU HB2 H 1 1.250 . . 2 . . . . 71 LEU HB1 . 16815 1 160 . 1 1 16 16 LEU HB3 H 1 1.511 . . 2 . . . . 71 LEU HB2 . 16815 1 161 . 1 1 16 16 LEU HD11 H 1 0.800 . . 2 . . . . 71 LEU HD11 . 16815 1 162 . 1 1 16 16 LEU HD12 H 1 0.800 . . 2 . . . . 71 LEU HD11 . 16815 1 163 . 1 1 16 16 LEU HD13 H 1 0.800 . . 2 . . . . 71 LEU HD11 . 16815 1 164 . 1 1 16 16 LEU HD21 H 1 0.767 . . 2 . . . . 71 LEU HD21 . 16815 1 165 . 1 1 16 16 LEU HD22 H 1 0.767 . . 2 . . . . 71 LEU HD21 . 16815 1 166 . 1 1 16 16 LEU HD23 H 1 0.767 . . 2 . . . . 71 LEU HD21 . 16815 1 167 . 1 1 16 16 LEU HG H 1 1.272 . . 1 . . . . 71 LEU HG . 16815 1 168 . 1 1 16 16 LEU C C 13 178.670 . . 1 . . . . 71 LEU C . 16815 1 169 . 1 1 16 16 LEU CA C 13 57.576 . . 1 . . . . 71 LEU CA . 16815 1 170 . 1 1 16 16 LEU CB C 13 40.965 . . 1 . . . . 71 LEU CB . 16815 1 171 . 1 1 16 16 LEU CD1 C 13 24.801 . . 1 . . . . 71 LEU CD1 . 16815 1 172 . 1 1 16 16 LEU CD2 C 13 22.983 . . 1 . . . . 71 LEU CD2 . 16815 1 173 . 1 1 16 16 LEU CG C 13 26.534 . . 1 . . . . 71 LEU CG . 16815 1 174 . 1 1 16 16 LEU N N 15 124.573 . . 1 . . . . 71 LEU N . 16815 1 175 . 1 1 17 17 ALA H H 1 8.563 . . 1 . . . . 72 ALA HN . 16815 1 176 . 1 1 17 17 ALA HA H 1 4.092 . . 1 . . . . 72 ALA HA . 16815 1 177 . 1 1 17 17 ALA HB1 H 1 1.350 . . 1 . . . . 72 ALA HB1 . 16815 1 178 . 1 1 17 17 ALA HB2 H 1 1.350 . . 1 . . . . 72 ALA HB1 . 16815 1 179 . 1 1 17 17 ALA HB3 H 1 1.350 . . 1 . . . . 72 ALA HB1 . 16815 1 180 . 1 1 17 17 ALA C C 13 181.570 . . 1 . . . . 72 ALA C . 16815 1 181 . 1 1 17 17 ALA CA C 13 55.318 . . 1 . . . . 72 ALA CA . 16815 1 182 . 1 1 17 17 ALA CB C 13 17.897 . . 1 . . . . 72 ALA CB . 16815 1 183 . 1 1 17 17 ALA N N 15 121.083 . . 1 . . . . 72 ALA N . 16815 1 184 . 1 1 18 18 SER H H 1 7.980 . . 1 . . . . 73 SER HN . 16815 1 185 . 1 1 18 18 SER HA H 1 4.243 . . 1 . . . . 73 SER HA . 16815 1 186 . 1 1 18 18 SER HB2 H 1 3.942 . . 2 . . . . 73 SER HB1 . 16815 1 187 . 1 1 18 18 SER HB3 H 1 3.942 . . 2 . . . . 73 SER HB2 . 16815 1 188 . 1 1 18 18 SER C C 13 177.640 . . 1 . . . . 73 SER C . 16815 1 189 . 1 1 18 18 SER CA C 13 61.264 . . 1 . . . . 73 SER CA . 16815 1 190 . 1 1 18 18 SER CB C 13 62.802 . . 1 . . . . 73 SER CB . 16815 1 191 . 1 1 18 18 SER N N 15 113.924 . . 1 . . . . 73 SER N . 16815 1 192 . 1 1 19 19 MET H H 1 8.116 . . 1 . . . . 74 MET HN . 16815 1 193 . 1 1 19 19 MET HA H 1 4.648 . . 1 . . . . 74 MET HA . 16815 1 194 . 1 1 19 19 MET HB2 H 1 1.796 . . 2 . . . . 74 MET HB1 . 16815 1 195 . 1 1 19 19 MET HB3 H 1 2.349 . . 2 . . . . 74 MET HB2 . 16815 1 196 . 1 1 19 19 MET HG2 H 1 2.619 . . 2 . . . . 74 MET HG1 . 16815 1 197 . 1 1 19 19 MET HG3 H 1 2.619 . . 2 . . . . 74 MET HG2 . 16815 1 198 . 1 1 19 19 MET C C 13 178.090 . . 1 . . . . 74 MET C . 16815 1 199 . 1 1 19 19 MET CA C 13 59.009 . . 1 . . . . 74 MET CA . 16815 1 200 . 1 1 19 19 MET CB C 13 32.865 . . 1 . . . . 74 MET CB . 16815 1 201 . 1 1 19 19 MET CG C 13 31.707 . . 1 . . . . 74 MET CG . 16815 1 202 . 1 1 19 19 MET N N 15 125.408 . . 1 . . . . 74 MET N . 16815 1 203 . 1 1 20 20 GLN H H 1 8.669 . . 1 . . . . 75 GLN HN . 16815 1 204 . 1 1 20 20 GLN HA H 1 3.974 . . 1 . . . . 75 GLN HA . 16815 1 205 . 1 1 20 20 GLN HB2 H 1 1.971 . . 2 . . . . 75 GLN HB1 . 16815 1 206 . 1 1 20 20 GLN HB3 H 1 2.217 . . 2 . . . . 75 GLN HB2 . 16815 1 207 . 1 1 20 20 GLN HE21 H 1 6.821 . . 2 . . . . 75 GLN HE21 . 16815 1 208 . 1 1 20 20 GLN HE22 H 1 7.352 . . 2 . . . . 75 GLN HE22 . 16815 1 209 . 1 1 20 20 GLN HG2 H 1 2.345 . . 2 . . . . 75 GLN HG1 . 16815 1 210 . 1 1 20 20 GLN HG3 H 1 2.514 . . 2 . . . . 75 GLN HG2 . 16815 1 211 . 1 1 20 20 GLN C C 13 179.160 . . 1 . . . . 75 GLN C . 16815 1 212 . 1 1 20 20 GLN CA C 13 59.316 . . 1 . . . . 75 GLN CA . 16815 1 213 . 1 1 20 20 GLN CB C 13 27.944 . . 1 . . . . 75 GLN CB . 16815 1 214 . 1 1 20 20 GLN CG C 13 33.956 . . 1 . . . . 75 GLN CG . 16815 1 215 . 1 1 20 20 GLN N N 15 119.420 . . 1 . . . . 75 GLN N . 16815 1 216 . 1 1 20 20 GLN NE2 N 15 110.781 . . 1 . . . . 75 GLN NE2 . 16815 1 217 . 1 1 21 21 ALA H H 1 7.799 . . 1 . . . . 76 ALA HN . 16815 1 218 . 1 1 21 21 ALA HA H 1 4.055 . . 1 . . . . 76 ALA HA . 16815 1 219 . 1 1 21 21 ALA HB1 H 1 1.491 . . 1 . . . . 76 ALA HB1 . 16815 1 220 . 1 1 21 21 ALA HB2 H 1 1.491 . . 1 . . . . 76 ALA HB1 . 16815 1 221 . 1 1 21 21 ALA HB3 H 1 1.491 . . 1 . . . . 76 ALA HB1 . 16815 1 222 . 1 1 21 21 ALA C C 13 180.420 . . 1 . . . . 76 ALA C . 16815 1 223 . 1 1 21 21 ALA CA C 13 55.318 . . 1 . . . . 76 ALA CA . 16815 1 224 . 1 1 21 21 ALA CB C 13 17.897 . . 1 . . . . 76 ALA CB . 16815 1 225 . 1 1 21 21 ALA N N 15 121.521 . . 1 . . . . 76 ALA N . 16815 1 226 . 1 1 22 22 HIS H H 1 8.429 . . 1 . . . . 77 HIS HN . 16815 1 227 . 1 1 22 22 HIS HA H 1 4.107 . . 1 . . . . 77 HIS HA . 16815 1 228 . 1 1 22 22 HIS HB2 H 1 3.301 . . 2 . . . . 77 HIS HB1 . 16815 1 229 . 1 1 22 22 HIS HB3 H 1 3.721 . . 2 . . . . 77 HIS HB2 . 16815 1 230 . 1 1 22 22 HIS HD2 H 1 7.308 . . 3 . . . . 77 HIS HD2 . 16815 1 231 . 1 1 22 22 HIS HE1 H 1 7.790 . . 3 . . . . 77 HIS HE1 . 16815 1 232 . 1 1 22 22 HIS C C 13 178.360 . . 1 . . . . 77 HIS C . 16815 1 233 . 1 1 22 22 HIS CA C 13 59.726 . . 1 . . . . 77 HIS CA . 16815 1 234 . 1 1 22 22 HIS CB C 13 27.944 . . 1 . . . . 77 HIS CB . 16815 1 235 . 1 1 22 22 HIS N N 15 119.702 . . 1 . . . . 77 HIS N . 16815 1 236 . 1 1 23 23 MET H H 1 8.678 . . 1 . . . . 78 MET HN . 16815 1 237 . 1 1 23 23 MET HA H 1 4.219 . . 1 . . . . 78 MET HA . 16815 1 238 . 1 1 23 23 MET HB2 H 1 2.288 . . 2 . . . . 78 MET HB1 . 16815 1 239 . 1 1 23 23 MET HB3 H 1 2.288 . . 2 . . . . 78 MET HB2 . 16815 1 240 . 1 1 23 23 MET HG2 H 1 3.011 . . 2 . . . . 78 MET HG1 . 16815 1 241 . 1 1 23 23 MET HG3 H 1 3.011 . . 2 . . . . 78 MET HG2 . 16815 1 242 . 1 1 23 23 MET C C 13 179.550 . . 1 . . . . 78 MET C . 16815 1 243 . 1 1 23 23 MET CA C 13 57.881 . . 1 . . . . 78 MET CA . 16815 1 244 . 1 1 23 23 MET CB C 13 30.917 . . 1 . . . . 78 MET CB . 16815 1 245 . 1 1 23 23 MET CG C 13 31.701 . . 1 . . . . 78 MET CG . 16815 1 246 . 1 1 23 23 MET N N 15 117.580 . . 1 . . . . 78 MET N . 16815 1 247 . 1 1 24 24 ARG H H 1 7.542 . . 1 . . . . 79 ARG HN . 16815 1 248 . 1 1 24 24 ARG HA H 1 4.127 . . 1 . . . . 79 ARG HA . 16815 1 249 . 1 1 24 24 ARG HB2 H 1 1.910 . . 2 . . . . 79 ARG HB1 . 16815 1 250 . 1 1 24 24 ARG HB3 H 1 1.910 . . 2 . . . . 79 ARG HB2 . 16815 1 251 . 1 1 24 24 ARG HD2 H 1 3.283 . . 2 . . . . 79 ARG HD1 . 16815 1 252 . 1 1 24 24 ARG HD3 H 1 3.283 . . 2 . . . . 79 ARG HD2 . 16815 1 253 . 1 1 24 24 ARG HG2 H 1 1.670 . . 2 . . . . 79 ARG HG1 . 16815 1 254 . 1 1 24 24 ARG HG3 H 1 1.670 . . 2 . . . . 79 ARG HG2 . 16815 1 255 . 1 1 24 24 ARG C C 13 177.950 . . 1 . . . . 79 ARG C . 16815 1 256 . 1 1 24 24 ARG CA C 13 58.599 . . 1 . . . . 79 ARG CA . 16815 1 257 . 1 1 24 24 ARG CB C 13 29.687 . . 1 . . . . 79 ARG CB . 16815 1 258 . 1 1 24 24 ARG CD C 13 43.212 . . 1 . . . . 79 ARG CD . 16815 1 259 . 1 1 24 24 ARG CG C 13 27.665 . . 1 . . . . 79 ARG CG . 16815 1 260 . 1 1 24 24 ARG N N 15 119.500 . . 1 . . . . 79 ARG N . 16815 1 261 . 1 1 25 25 GLY H H 1 7.647 . . 1 . . . . 80 GLY HN . 16815 1 262 . 1 1 25 25 GLY HA2 H 1 3.667 . . 2 . . . . 80 GLY HA1 . 16815 1 263 . 1 1 25 25 GLY HA3 H 1 4.004 . . 2 . . . . 80 GLY HA2 . 16815 1 264 . 1 1 25 25 GLY C C 13 174.650 . . 1 . . . . 80 GLY C . 16815 1 265 . 1 1 25 25 GLY CA C 13 45.476 . . 1 . . . . 80 GLY CA . 16815 1 266 . 1 1 25 25 GLY N N 15 105.594 . . 1 . . . . 80 GLY N . 16815 1 267 . 1 1 26 26 HIS H H 1 7.325 . . 1 . . . . 81 HIS HN . 16815 1 268 . 1 1 26 26 HIS HA H 1 4.679 . . 1 . . . . 81 HIS HA . 16815 1 269 . 1 1 26 26 HIS HB2 H 1 3.167 . . 2 . . . . 81 HIS HB1 . 16815 1 270 . 1 1 26 26 HIS HB3 H 1 3.167 . . 2 . . . . 81 HIS HB2 . 16815 1 271 . 1 1 26 26 HIS HD2 H 1 6.690 . . 3 . . . . 81 HIS HD2 . 16815 1 272 . 1 1 26 26 HIS HE1 H 1 7.999 . . 3 . . . . 81 HIS HE1 . 16815 1 273 . 1 1 26 26 HIS C C 13 174.370 . . 1 . . . . 81 HIS C . 16815 1 274 . 1 1 26 26 HIS CA C 13 55.933 . . 1 . . . . 81 HIS CA . 16815 1 275 . 1 1 26 26 HIS CB C 13 28.969 . . 1 . . . . 81 HIS CB . 16815 1 276 . 1 1 26 26 HIS CD2 C 13 66.896 . . 1 . . . . 81 HIS CD2 . 16815 1 277 . 1 1 26 26 HIS N N 15 118.297 . . 1 . . . . 81 HIS N . 16815 1 278 . 1 1 27 27 SER H H 1 7.799 . . 1 . . . . 82 SER HN . 16815 1 279 . 1 1 27 27 SER HA H 1 4.292 . . 1 . . . . 82 SER HA . 16815 1 280 . 1 1 27 27 SER HB2 H 1 3.199 . . 2 . . . . 82 SER HB1 . 16815 1 281 . 1 1 27 27 SER HB3 H 1 3.898 . . 2 . . . . 82 SER HB2 . 16815 1 282 . 1 1 27 27 SER C C 13 178.620 . . 1 . . . . 82 SER C . 16815 1 283 . 1 1 27 27 SER CA C 13 60.547 . . 1 . . . . 82 SER CA . 16815 1 284 . 1 1 27 27 SER CB C 13 64.995 . . 1 . . . . 82 SER CB . 16815 1 285 . 1 1 27 27 SER N N 15 122.247 . . 1 . . . . 82 SER N . 16815 1 stop_ save_