data_51104 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51104 _Entry.Title ; 1H, 13C and 15N chemical shift assignments of the ZnR and GYF cytoplasmic domains of the GltJ protein from Myxococcus xanthus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-09-27 _Entry.Accession_date 2021-09-27 _Entry.Last_release_date 2021-09-27 _Entry.Original_release_date 2021-09-27 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Bouchra Attia . . . . 51104 2 Bastien Serrano . . . . 51104 3 Olivier Bornet . . . . 51104 4 Francoise Guerlesquin . . . . 51104 5 Latifa Elantak . . . . 51104 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51104 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 181 51104 '15N chemical shifts' 42 51104 '1H chemical shifts' 291 51104 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 2 . . 2022-09-28 2021-09-27 update BMRB 'update entry citation' 51104 1 . . 2022-04-20 2021-09-27 original author 'original release' 51104 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51104 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 35445965 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; 1H, 13C and 15N chemical shift assignments of the ZnR and GYF cytoplasmic domains of the GltJ protein from Myxococcus xanthus ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume 16 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1874-270X _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 219 _Citation.Page_last 223 _Citation.Year 2022 _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 Bouchra Attia B. . . . 51104 1 2 Bastien Serrano B. . . . 51104 1 3 Olivier Bornet O. . . . 51104 1 4 Francoise Guerlesquin F. . . . 51104 1 5 Laetitia My L. . . . 51104 1 6 Jean-Philippe Castaing J. P. . . 51104 1 7 Tam Mignot T. . . . 51104 1 8 Latifa Elantak L. . . . 51104 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51104 _Assembly.ID 1 _Assembly.Name GltJ-ZnR _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 1 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 GltJ-ZnR-chain 1 $entity_1 . . yes native no no . . . 51104 1 2 'Zinc ion' 2 $entity_ZN . . no native no no . . . 51104 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 6 6 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 51104 1 2 coordination single . 1 . 1 CYS 9 9 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 51104 1 3 coordination single . 1 . 1 CYS 29 29 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 51104 1 4 coordination single . 1 . 1 CYS 32 32 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 51104 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51104 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MARFVCDSCRAQYMISDDKI GPKGVKVRCKKCGHTITVRP AGALE ; _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 45 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_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 . MET . 51104 1 2 . ALA . 51104 1 3 . ARG . 51104 1 4 . PHE . 51104 1 5 . VAL . 51104 1 6 . CYS . 51104 1 7 . ASP . 51104 1 8 . SER . 51104 1 9 . CYS . 51104 1 10 . ARG . 51104 1 11 . ALA . 51104 1 12 . GLN . 51104 1 13 . TYR . 51104 1 14 . MET . 51104 1 15 . ILE . 51104 1 16 . SER . 51104 1 17 . ASP . 51104 1 18 . ASP . 51104 1 19 . LYS . 51104 1 20 . ILE . 51104 1 21 . GLY . 51104 1 22 . PRO . 51104 1 23 . LYS . 51104 1 24 . GLY . 51104 1 25 . VAL . 51104 1 26 . LYS . 51104 1 27 . VAL . 51104 1 28 . ARG . 51104 1 29 . CYS . 51104 1 30 . LYS . 51104 1 31 . LYS . 51104 1 32 . CYS . 51104 1 33 . GLY . 51104 1 34 . HIS . 51104 1 35 . THR . 51104 1 36 . ILE . 51104 1 37 . THR . 51104 1 38 . VAL . 51104 1 39 . ARG . 51104 1 40 . PRO . 51104 1 41 . ALA . 51104 1 42 . GLY . 51104 1 43 . ALA . 51104 1 44 . LEU . 51104 1 45 . GLU . 51104 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 . MET 1 1 51104 1 . ALA 2 2 51104 1 . ARG 3 3 51104 1 . PHE 4 4 51104 1 . VAL 5 5 51104 1 . CYS 6 6 51104 1 . ASP 7 7 51104 1 . SER 8 8 51104 1 . CYS 9 9 51104 1 . ARG 10 10 51104 1 . ALA 11 11 51104 1 . GLN 12 12 51104 1 . TYR 13 13 51104 1 . MET 14 14 51104 1 . ILE 15 15 51104 1 . SER 16 16 51104 1 . ASP 17 17 51104 1 . ASP 18 18 51104 1 . LYS 19 19 51104 1 . ILE 20 20 51104 1 . GLY 21 21 51104 1 . PRO 22 22 51104 1 . LYS 23 23 51104 1 . GLY 24 24 51104 1 . VAL 25 25 51104 1 . LYS 26 26 51104 1 . VAL 27 27 51104 1 . ARG 28 28 51104 1 . CYS 29 29 51104 1 . LYS 30 30 51104 1 . LYS 31 31 51104 1 . CYS 32 32 51104 1 . GLY 33 33 51104 1 . HIS 34 34 51104 1 . THR 35 35 51104 1 . ILE 36 36 51104 1 . THR 37 37 51104 1 . VAL 38 38 51104 1 . ARG 39 39 51104 1 . PRO 40 40 51104 1 . ALA 41 41 51104 1 . GLY 42 42 51104 1 . ALA 43 43 51104 1 . LEU 44 44 51104 1 . GLU 45 45 51104 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 51104 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 51104 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 51104 2 ZN 'Three letter code' 51104 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 51104 2 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51104 _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 . 34 organism . 'Myxococcus xanthus' 'Myxococcus xanthus' . . Bacteria . Myxococcus xanthus . . . . . . . . . . . . . 51104 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51104 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pET28a . . . 51104 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 51104 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 51104 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 51104 ZN [Zn++] SMILES CACTVS 3.341 51104 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 51104 ZN [Zn+2] SMILES ACDLabs 10.04 51104 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 51104 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 51104 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 51104 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 51104 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 N N . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 51104 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51104 _Sample.ID 1 _Sample.Name GltJ-ZnR _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% 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 GltJ-ZnR '[U-100% 13C; U-100% 15N]' . . 1 $entity_1 . . 0.45 . . mM . . . . 51104 1 2 D2O '[U-100% 2H]' . . . . . . 5 . . % . . . . 51104 1 3 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 51104 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 51104 _Sample_condition_list.ID 1 _Sample_condition_list.Name GltJ-ZnR-conditions _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7 . pH 51104 1 pressure 1 . atm 51104 1 temperature 303 . K 51104 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51104 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51104 1 processing . 51104 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51104 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51104 2 'data analysis' . 51104 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51104 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name Spectrometer-IMM _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51104 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D CBCACONH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51104 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51104 1 3 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51104 1 4 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51104 1 5 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51104 1 6 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51104 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51104 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51104 1 9 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51104 1 10 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51104 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 51104 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name GltJ-ZnR-ref _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 external indirect 0.25 . . . . . 51104 1 H 1 DSS 'methyl protons' . . . . ppm 0 external direct 1 . . . . . 51104 1 N 15 DSS 'methyl protons' . . . . ppm 0 external indirect 0.1 . . . . . 51104 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 51104 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name GltJ-ZnR-shifts _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D CBCACONH' . . . 51104 1 2 '3D CBCA(CO)NH' . . . 51104 1 3 '3D HNCO' . . . 51104 1 4 '3D HN(CA)CO' . . . 51104 1 5 '3D HNCA' . . . 51104 1 6 '3D HN(CO)CA' . . . 51104 1 7 '3D HCCH-TOCSY' . . . 51104 1 8 '3D 1H-15N NOESY' . . . 51104 1 9 '3D 1H-15N TOCSY' . . . 51104 1 10 '3D 1H-13C NOESY aliphatic' . . . 51104 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 2 $software_2 . . 51104 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 MET CA C 13 55.05059448 0 . . . . . . . 1 MET CA . 51104 1 2 . 1 . 1 2 2 ALA HA H 1 4.103412321 0.0185386507 . . . . . . . 2 ALA HA . 51104 1 3 . 1 . 1 2 2 ALA HB1 H 1 1.481199899 0.003011619531 . . . . . . . 2 ALA HB# . 51104 1 4 . 1 . 1 2 2 ALA HB2 H 1 1.481199899 0.003011619531 . . . . . . . 2 ALA HB# . 51104 1 5 . 1 . 1 2 2 ALA HB3 H 1 1.481199899 0.003011619531 . . . . . . . 2 ALA HB# . 51104 1 6 . 1 . 1 2 2 ALA C C 13 173.2359968 0 . . . . . . . 2 ALA C . 51104 1 7 . 1 . 1 2 2 ALA CA C 13 51.79999773 0.06783579063 . . . . . . . 2 ALA CA . 51104 1 8 . 1 . 1 2 2 ALA CB C 13 19.8477674 0.005675597277 . . . . . . . 2 ALA CB . 51104 1 9 . 1 . 1 3 3 ARG H H 1 8.693624258 0.004140213831 . . . . . . . 3 ARG H . 51104 1 10 . 1 . 1 3 3 ARG HA H 1 4.328578105 0 . . . . . . . 3 ARG HA . 51104 1 11 . 1 . 1 3 3 ARG HB2 H 1 1.788550178 0.0002876065328 . . . . . . . 3 ARG HB2 . 51104 1 12 . 1 . 1 3 3 ARG HB3 H 1 1.788550178 0.0002876065328 . . . . . . . 3 ARG HB3 . 51104 1 13 . 1 . 1 3 3 ARG C C 13 175.1385892 0.03251670599 . . . . . . . 3 ARG C . 51104 1 14 . 1 . 1 3 3 ARG CA C 13 55.05488462 0.1806485207 . . . . . . . 3 ARG CA . 51104 1 15 . 1 . 1 3 3 ARG CB C 13 32.24244275 0.06686338255 . . . . . . . 3 ARG CB . 51104 1 16 . 1 . 1 3 3 ARG CG C 13 28.90837545 0 . . . . . . . 3 ARG CG . 51104 1 17 . 1 . 1 3 3 ARG CD C 13 42.77068422 0 . . . . . . . 3 ARG CD . 51104 1 18 . 1 . 1 3 3 ARG N N 15 122.1805704 0.1043126561 . . . . . . . 3 ARG N . 51104 1 19 . 1 . 1 4 4 PHE H H 1 8.545614847 0.003807757935 . . . . . . . 4 PHE H . 51104 1 20 . 1 . 1 4 4 PHE HA H 1 4.867677564 0.02805687551 . . . . . . . 4 PHE HA . 51104 1 21 . 1 . 1 4 4 PHE HB2 H 1 2.900153191 0.02426347913 . . . . . . . 4 PHE HB2 . 51104 1 22 . 1 . 1 4 4 PHE HB3 H 1 2.900153191 0.02426347913 . . . . . . . 4 PHE HB3 . 51104 1 23 . 1 . 1 4 4 PHE HD1 H 1 6.844062294 0 . . . . . . . 4 PHE HD# . 51104 1 24 . 1 . 1 4 4 PHE HD2 H 1 6.844062294 0 . . . . . . . 4 PHE HD# . 51104 1 25 . 1 . 1 4 4 PHE C C 13 172.4556315 0 . . . . . . . 4 PHE C . 51104 1 26 . 1 . 1 4 4 PHE CA C 13 56.11946938 0.1534863534 . . . . . . . 4 PHE CA . 51104 1 27 . 1 . 1 4 4 PHE CB C 13 40.86970364 0.0792503708 . . . . . . . 4 PHE CB . 51104 1 28 . 1 . 1 4 4 PHE N N 15 121.1620083 0.03668681972 . . . . . . . 4 PHE N . 51104 1 29 . 1 . 1 5 5 VAL H H 1 8.213084133 0.003304422938 . . . . . . . 5 VAL H . 51104 1 30 . 1 . 1 5 5 VAL HA H 1 4.8935796 0.04845283766 . . . . . . . 5 VAL HA . 51104 1 31 . 1 . 1 5 5 VAL HB H 1 1.694184461 0.04117091135 . . . . . . . 5 VAL HB . 51104 1 32 . 1 . 1 5 5 VAL HG11 H 1 0.6689002096 0.03983941426 . . . . . . . 5 VAL HG1# . 51104 1 33 . 1 . 1 5 5 VAL HG12 H 1 0.6689002096 0.03983941426 . . . . . . . 5 VAL HG1# . 51104 1 34 . 1 . 1 5 5 VAL HG13 H 1 0.6689002096 0.03983941426 . . . . . . . 5 VAL HG1# . 51104 1 35 . 1 . 1 5 5 VAL HG21 H 1 0.6688484916 0.03978509655 . . . . . . . 5 VAL HG2# . 51104 1 36 . 1 . 1 5 5 VAL HG22 H 1 0.6688484916 0.03978509655 . . . . . . . 5 VAL HG2# . 51104 1 37 . 1 . 1 5 5 VAL HG23 H 1 0.6688484916 0.03978509655 . . . . . . . 5 VAL HG2# . 51104 1 38 . 1 . 1 5 5 VAL C C 13 175.302889 0.01598887765 . . . . . . . 5 VAL C . 51104 1 39 . 1 . 1 5 5 VAL CA C 13 59.1074186 0.04850267077 . . . . . . . 5 VAL CA . 51104 1 40 . 1 . 1 5 5 VAL CB C 13 35.05853352 0.1343333602 . . . . . . . 5 VAL CB . 51104 1 41 . 1 . 1 5 5 VAL CG1 C 13 20.56514788 0.1666893866 . . . . . . . 5 VAL CG1 . 51104 1 42 . 1 . 1 5 5 VAL CG2 C 13 20.43538065 0.05115431252 . . . . . . . 5 VAL CG2 . 51104 1 43 . 1 . 1 5 5 VAL N N 15 117.9296724 0.1632989895 . . . . . . . 5 VAL N . 51104 1 44 . 1 . 1 6 6 CYS H H 1 8.99041239 0.004280053906 . . . . . . . 6 CYS H . 51104 1 45 . 1 . 1 6 6 CYS HA H 1 4.258367599 0.0305402003 . . . . . . . 6 CYS HA . 51104 1 46 . 1 . 1 6 6 CYS HB2 H 1 3.17153399 0.1245879175 . . . . . . . 6 CYS HB2 . 51104 1 47 . 1 . 1 6 6 CYS HB3 H 1 3.051750155 0.1151082815 . . . . . . . 6 CYS HB3 . 51104 1 48 . 1 . 1 6 6 CYS C C 13 177.3803924 0.00885173766 . . . . . . . 6 CYS C . 51104 1 49 . 1 . 1 6 6 CYS CA C 13 59.88918504 0.09901607335 . . . . . . . 6 CYS CA . 51104 1 50 . 1 . 1 6 6 CYS CB C 13 31.79801935 0.1010097357 . . . . . . . 6 CYS CB . 51104 1 51 . 1 . 1 6 6 CYS N N 15 126.9303386 0.03982155633 . . . . . . . 6 CYS N . 51104 1 52 . 1 . 1 7 7 ASP H H 1 8.761391943 0.007529103703 . . . . . . . 7 ASP H . 51104 1 53 . 1 . 1 7 7 ASP HA H 1 4.296564321 0.03618460182 . . . . . . . 7 ASP HA . 51104 1 54 . 1 . 1 7 7 ASP HB2 H 1 2.492000995 0.02475428119 . . . . . . . 7 ASP HB2 . 51104 1 55 . 1 . 1 7 7 ASP HB3 H 1 2.629698644 0.02500191737 . . . . . . . 7 ASP HB3 . 51104 1 56 . 1 . 1 7 7 ASP C C 13 175.8256809 0.005459491522 . . . . . . . 7 ASP C . 51104 1 57 . 1 . 1 7 7 ASP CA C 13 55.93042359 0.047798683 . . . . . . . 7 ASP CA . 51104 1 58 . 1 . 1 7 7 ASP CB C 13 40.57021606 0.08086414725 . . . . . . . 7 ASP CB . 51104 1 59 . 1 . 1 7 7 ASP N N 15 128.5510536 0.03827758292 . . . . . . . 7 ASP N . 51104 1 60 . 1 . 1 8 8 SER H H 1 8.645408027 0.007204826424 . . . . . . . 8 SER H . 51104 1 61 . 1 . 1 8 8 SER HA H 1 4.28530124 0.03545504584 . . . . . . . 8 SER HA . 51104 1 62 . 1 . 1 8 8 SER HB2 H 1 3.777662733 0.03637413682 . . . . . . . 8 SER HB2 . 51104 1 63 . 1 . 1 8 8 SER HB3 H 1 2.866908406 0.03329062787 . . . . . . . 8 SER HB3 . 51104 1 64 . 1 . 1 8 8 SER C C 13 175.760259 0 . . . . . . . 8 SER C . 51104 1 65 . 1 . 1 8 8 SER CA C 13 59.74177998 0.06657515685 . . . . . . . 8 SER CA . 51104 1 66 . 1 . 1 8 8 SER CB C 13 62.46806982 0.08625607024 . . . . . . . 8 SER CB . 51104 1 67 . 1 . 1 8 8 SER N N 15 115.2442719 0.02820080052 . . . . . . . 8 SER N . 51104 1 68 . 1 . 1 9 9 CYS H H 1 8.76730294 0.004399511883 . . . . . . . 9 CYS H . 51104 1 69 . 1 . 1 9 9 CYS HA H 1 4.844028791 0.02573978442 . . . . . . . 9 CYS HA . 51104 1 70 . 1 . 1 9 9 CYS HB2 H 1 3.15695484 0.02465235038 . . . . . . . 9 CYS HB2 . 51104 1 71 . 1 . 1 9 9 CYS HB3 H 1 2.538496717 0.04153794673 . . . . . . . 9 CYS HB3 . 51104 1 72 . 1 . 1 9 9 CYS C C 13 176.6378596 0.002739095418 . . . . . . . 9 CYS C . 51104 1 73 . 1 . 1 9 9 CYS CA C 13 59.19127152 0.05263987166 . . . . . . . 9 CYS CA . 51104 1 74 . 1 . 1 9 9 CYS CB C 13 32.4427994 0.09090821579 . . . . . . . 9 CYS CB . 51104 1 75 . 1 . 1 9 9 CYS N N 15 120.0299521 0.1308998463 . . . . . . . 9 CYS N . 51104 1 76 . 1 . 1 10 10 ARG H H 1 7.801510924 0.00657322602 . . . . . . . 10 ARG H . 51104 1 77 . 1 . 1 10 10 ARG HA H 1 4.031331495 0.03522334975 . . . . . . . 10 ARG HA . 51104 1 78 . 1 . 1 10 10 ARG HB2 H 1 1.930020198 0.03583875496 . . . . . . . 10 ARG HB2 . 51104 1 79 . 1 . 1 10 10 ARG HB3 H 1 2.144501187 0.03834333793 . . . . . . . 10 ARG HB3 . 51104 1 80 . 1 . 1 10 10 ARG HG2 H 1 1.369300096 0.02888609032 . . . . . . . 10 ARG HG2 . 51104 1 81 . 1 . 1 10 10 ARG HG3 H 1 1.469867915 0.03042807081 . . . . . . . 10 ARG HG3 . 51104 1 82 . 1 . 1 10 10 ARG HD2 H 1 3.015844336 0.04390810338 . . . . . . . 10 ARG HD2 . 51104 1 83 . 1 . 1 10 10 ARG HD3 H 1 3.041845138 0.04098464922 . . . . . . . 10 ARG HD3 . 51104 1 84 . 1 . 1 10 10 ARG C C 13 175.0460762 0.01229918268 . . . . . . . 10 ARG C . 51104 1 85 . 1 . 1 10 10 ARG CA C 13 57.70075509 0.04149292562 . . . . . . . 10 ARG CA . 51104 1 86 . 1 . 1 10 10 ARG CB C 13 25.94178664 0.05381979001 . . . . . . . 10 ARG CB . 51104 1 87 . 1 . 1 10 10 ARG CG C 13 27.09256329 0.08639604925 . . . . . . . 10 ARG CG . 51104 1 88 . 1 . 1 10 10 ARG CD C 13 42.5860781 0.07238425815 . . . . . . . 10 ARG CD . 51104 1 89 . 1 . 1 10 10 ARG N N 15 116.5776228 0.2767248302 . . . . . . . 10 ARG N . 51104 1 90 . 1 . 1 11 11 ALA H H 1 8.660614815 0.003763255811 . . . . . . . 11 ALA H . 51104 1 91 . 1 . 1 11 11 ALA HA H 1 4.011580136 0.03628484919 . . . . . . . 11 ALA HA . 51104 1 92 . 1 . 1 11 11 ALA HB1 H 1 1.2116544 0.0380016141 . . . . . . . 11 ALA HB# . 51104 1 93 . 1 . 1 11 11 ALA HB2 H 1 1.2116544 0.0380016141 . . . . . . . 11 ALA HB# . 51104 1 94 . 1 . 1 11 11 ALA HB3 H 1 1.2116544 0.0380016141 . . . . . . . 11 ALA HB# . 51104 1 95 . 1 . 1 11 11 ALA C C 13 175.5234495 0.01032171595 . . . . . . . 11 ALA C . 51104 1 96 . 1 . 1 11 11 ALA CA C 13 53.56719611 0.04251002482 . . . . . . . 11 ALA CA . 51104 1 97 . 1 . 1 11 11 ALA CB C 13 20.28638604 0.0355885696 . . . . . . . 11 ALA CB . 51104 1 98 . 1 . 1 11 11 ALA N N 15 125.8954455 0.449173486 . . . . . . . 11 ALA N . 51104 1 99 . 1 . 1 12 12 GLN H H 1 7.870872037 0.008890635777 . . . . . . . 12 GLN H . 51104 1 100 . 1 . 1 12 12 GLN HA H 1 4.670020586 0.03797630789 . . . . . . . 12 GLN HA . 51104 1 101 . 1 . 1 12 12 GLN HB2 H 1 1.671501948 0.03010652679 . . . . . . . 12 GLN HB2 . 51104 1 102 . 1 . 1 12 12 GLN HB3 H 1 1.812647521 0.03288716295 . . . . . . . 12 GLN HB3 . 51104 1 103 . 1 . 1 12 12 GLN HG2 H 1 2.145595312 0.07848719997 . . . . . . . 12 GLN HG2 . 51104 1 104 . 1 . 1 12 12 GLN HG3 H 1 2.175175246 0.07772858846 . . . . . . . 12 GLN HG3 . 51104 1 105 . 1 . 1 12 12 GLN HE21 H 1 6.952961926 0.3393664029 . . . . . . . 12 GLN HE21 . 51104 1 106 . 1 . 1 12 12 GLN HE22 H 1 7.10654795 0.359634906 . . . . . . . 12 GLN HE22 . 51104 1 107 . 1 . 1 12 12 GLN C C 13 175.0549263 0.0475747831 . . . . . . . 12 GLN C . 51104 1 108 . 1 . 1 12 12 GLN CA C 13 54.54766555 0.06229338311 . . . . . . . 12 GLN CA . 51104 1 109 . 1 . 1 12 12 GLN CB C 13 30.83911385 0.05919663088 . . . . . . . 12 GLN CB . 51104 1 110 . 1 . 1 12 12 GLN CG C 13 33.83805365 0.0523363609 . . . . . . . 12 GLN CG . 51104 1 111 . 1 . 1 12 12 GLN N N 15 118.2322455 0.3407777991 . . . . . . . 12 GLN N . 51104 1 112 . 1 . 1 12 12 GLN NE2 N 15 111.9813458 0.03209037567 . . . . . . . 12 GLN NE2 . 51104 1 113 . 1 . 1 13 13 TYR H H 1 8.441655781 0.004437129253 . . . . . . . 13 TYR H . 51104 1 114 . 1 . 1 13 13 TYR HA H 1 4.527957389 0.03542274932 . . . . . . . 13 TYR HA . 51104 1 115 . 1 . 1 13 13 TYR HB2 H 1 2.5601 0.6134845848 . . . . . . . 13 TYR HB2 . 51104 1 116 . 1 . 1 13 13 TYR HB3 H 1 2.090573363 0.6039784068 . . . . . . . 13 TYR HB3 . 51104 1 117 . 1 . 1 13 13 TYR HD1 H 1 6.704555556 0.01214368708 . . . . . . . 13 TYR HD# . 51104 1 118 . 1 . 1 13 13 TYR HD2 H 1 6.704555556 0.01214368708 . . . . . . . 13 TYR HD# . 51104 1 119 . 1 . 1 13 13 TYR HE1 H 1 6.622555556 0.003022549002 . . . . . . . 13 TYR HE# . 51104 1 120 . 1 . 1 13 13 TYR HE2 H 1 6.622555556 0.003022549002 . . . . . . . 13 TYR HE# . 51104 1 121 . 1 . 1 13 13 TYR C C 13 173.8687722 0.0116613578 . . . . . . . 13 TYR C . 51104 1 122 . 1 . 1 13 13 TYR CA C 13 56.66365651 0.08329400224 . . . . . . . 13 TYR CA . 51104 1 123 . 1 . 1 13 13 TYR CB C 13 42.69015845 0.02729975825 . . . . . . . 13 TYR CB . 51104 1 124 . 1 . 1 13 13 TYR N N 15 121.0638001 0.3278379607 . . . . . . . 13 TYR N . 51104 1 125 . 1 . 1 14 14 MET H H 1 8.252490949 0.007819533873 . . . . . . . 14 MET H . 51104 1 126 . 1 . 1 14 14 MET HA H 1 5.181967795 0.04021053843 . . . . . . . 14 MET HA . 51104 1 127 . 1 . 1 14 14 MET HB2 H 1 1.844239469 0.03650565304 . . . . . . . 14 MET HB2 . 51104 1 128 . 1 . 1 14 14 MET HB3 H 1 1.909885481 0.03346651494 . . . . . . . 14 MET HB3 . 51104 1 129 . 1 . 1 14 14 MET HG2 H 1 2.381173446 0.03429292626 . . . . . . . 14 MET HG2 . 51104 1 130 . 1 . 1 14 14 MET HG3 H 1 2.41722194 0.03496157647 . . . . . . . 14 MET HG3 . 51104 1 131 . 1 . 1 14 14 MET C C 13 175.2937413 0.02526319438 . . . . . . . 14 MET C . 51104 1 132 . 1 . 1 14 14 MET CA C 13 54.61816416 0.05610579986 . . . . . . . 14 MET CA . 51104 1 133 . 1 . 1 14 14 MET CB C 13 34.84254358 0.1233772746 . . . . . . . 14 MET CB . 51104 1 134 . 1 . 1 14 14 MET CG C 13 31.89015943 0.04952375211 . . . . . . . 14 MET CG . 51104 1 135 . 1 . 1 14 14 MET N N 15 119.4363202 0.3595915341 . . . . . . . 14 MET N . 51104 1 136 . 1 . 1 15 15 ILE H H 1 8.541337861 0.002682885318 . . . . . . . 15 ILE H . 51104 1 137 . 1 . 1 15 15 ILE HA H 1 4.442595856 0.03310688047 . . . . . . . 15 ILE HA . 51104 1 138 . 1 . 1 15 15 ILE HB H 1 1.747547958 0.03395754568 . . . . . . . 15 ILE HB . 51104 1 139 . 1 . 1 15 15 ILE HG12 H 1 1.18298256 0.03373299105 . . . . . . . 15 ILE HG12 . 51104 1 140 . 1 . 1 15 15 ILE HG13 H 1 1.18298256 0.03373299105 . . . . . . . 15 ILE HG13 . 51104 1 141 . 1 . 1 15 15 ILE HG21 H 1 0.8170383696 0.03688430206 . . . . . . . 15 ILE HG2# . 51104 1 142 . 1 . 1 15 15 ILE HG22 H 1 0.8170383696 0.03688430206 . . . . . . . 15 ILE HG2# . 51104 1 143 . 1 . 1 15 15 ILE HG23 H 1 0.8170383696 0.03688430206 . . . . . . . 15 ILE HG2# . 51104 1 144 . 1 . 1 15 15 ILE HD11 H 1 0.678959626 0.0365504907 . . . . . . . 15 ILE HD1# . 51104 1 145 . 1 . 1 15 15 ILE HD12 H 1 0.678959626 0.0365504907 . . . . . . . 15 ILE HD1# . 51104 1 146 . 1 . 1 15 15 ILE HD13 H 1 0.678959626 0.0365504907 . . . . . . . 15 ILE HD1# . 51104 1 147 . 1 . 1 15 15 ILE C C 13 173.5807951 0.008564084994 . . . . . . . 15 ILE C . 51104 1 148 . 1 . 1 15 15 ILE CA C 13 60.10209413 0.07196792282 . . . . . . . 15 ILE CA . 51104 1 149 . 1 . 1 15 15 ILE CB C 13 41.86781638 0.07522752434 . . . . . . . 15 ILE CB . 51104 1 150 . 1 . 1 15 15 ILE CG1 C 13 27.65167861 0.04527723241 . . . . . . . 15 ILE CG1 . 51104 1 151 . 1 . 1 15 15 ILE CG2 C 13 16.5141631 0.05881760029 . . . . . . . 15 ILE CG2 . 51104 1 152 . 1 . 1 15 15 ILE CD1 C 13 13.71380182 0.1017512812 . . . . . . . 15 ILE CD1 . 51104 1 153 . 1 . 1 15 15 ILE N N 15 122.3078562 0.1038101058 . . . . . . . 15 ILE N . 51104 1 154 . 1 . 1 16 16 SER H H 1 8.568122461 0.003525785267 . . . . . . . 16 SER H . 51104 1 155 . 1 . 1 16 16 SER HA H 1 4.24681972 0.01082310507 . . . . . . . 16 SER HA . 51104 1 156 . 1 . 1 16 16 SER HB2 H 1 3.834045236 0.008704799343 . . . . . . . 16 SER HB2 . 51104 1 157 . 1 . 1 16 16 SER HB3 H 1 3.911215459 0.003053634729 . . . . . . . 16 SER HB3 . 51104 1 158 . 1 . 1 16 16 SER C C 13 175.912168 0 . . . . . . . 16 SER C . 51104 1 159 . 1 . 1 16 16 SER CA C 13 59.14575307 0.06196344415 . . . . . . . 16 SER CA . 51104 1 160 . 1 . 1 16 16 SER CB C 13 63.30279919 0.04293226427 . . . . . . . 16 SER CB . 51104 1 161 . 1 . 1 16 16 SER N N 15 122.3404778 0.001025048622 . . . . . . . 16 SER N . 51104 1 162 . 1 . 1 17 17 ASP H H 1 8.654892399 0.009741855193 . . . . . . . 17 ASP H . 51104 1 163 . 1 . 1 17 17 ASP HA H 1 4.258531176 0.04192780231 . . . . . . . 17 ASP HA . 51104 1 164 . 1 . 1 17 17 ASP HB2 H 1 2.592529219 0.03371710464 . . . . . . . 17 ASP HB2 . 51104 1 165 . 1 . 1 17 17 ASP HB3 H 1 2.495609241 0.02374290835 . . . . . . . 17 ASP HB3 . 51104 1 166 . 1 . 1 17 17 ASP C C 13 177.669525 0.02902621241 . . . . . . . 17 ASP C . 51104 1 167 . 1 . 1 17 17 ASP CA C 13 57.42603023 0.02684547563 . . . . . . . 17 ASP CA . 51104 1 168 . 1 . 1 17 17 ASP CB C 13 40.30754165 0.07409761545 . . . . . . . 17 ASP CB . 51104 1 169 . 1 . 1 17 17 ASP N N 15 124.5908073 0.3412119412 . . . . . . . 17 ASP N . 51104 1 170 . 1 . 1 18 18 ASP H H 1 8.316235318 0.008946899532 . . . . . . . 18 ASP H . 51104 1 171 . 1 . 1 18 18 ASP HA H 1 4.259443822 0.03704070287 . . . . . . . 18 ASP HA . 51104 1 172 . 1 . 1 18 18 ASP HB2 H 1 2.566301614 0.02966477628 . . . . . . . 18 ASP HB2 . 51104 1 173 . 1 . 1 18 18 ASP HB3 H 1 2.566301614 0.02966477628 . . . . . . . 18 ASP HB3 . 51104 1 174 . 1 . 1 18 18 ASP C C 13 176.8879543 0.0003143076749 . . . . . . . 18 ASP C . 51104 1 175 . 1 . 1 18 18 ASP CA C 13 55.1330063 0.05128906112 . . . . . . . 18 ASP CA . 51104 1 176 . 1 . 1 18 18 ASP CB C 13 39.52675837 0.02831918262 . . . . . . . 18 ASP CB . 51104 1 177 . 1 . 1 18 18 ASP N N 15 116.6164109 0.1328007966 . . . . . . . 18 ASP N . 51104 1 178 . 1 . 1 19 19 LYS H H 1 7.654633554 0.004710336023 . . . . . . . 19 LYS H . 51104 1 179 . 1 . 1 19 19 LYS HA H 1 4.166346363 0.03690168124 . . . . . . . 19 LYS HA . 51104 1 180 . 1 . 1 19 19 LYS HB2 H 1 1.857523729 0.03633481658 . . . . . . . 19 LYS HB2 . 51104 1 181 . 1 . 1 19 19 LYS HB3 H 1 1.857523729 0.03633481658 . . . . . . . 19 LYS HB3 . 51104 1 182 . 1 . 1 19 19 LYS HG2 H 1 1.330189505 0.01173369211 . . . . . . . 19 LYS HG2 . 51104 1 183 . 1 . 1 19 19 LYS HG3 H 1 1.380250807 0.08332488472 . . . . . . . 19 LYS HG3 . 51104 1 184 . 1 . 1 19 19 LYS HD2 H 1 1.765222854 0.03298842556 . . . . . . . 19 LYS HD2 . 51104 1 185 . 1 . 1 19 19 LYS HD3 H 1 1.765222854 0.03298842556 . . . . . . . 19 LYS HD3 . 51104 1 186 . 1 . 1 19 19 LYS HE2 H 1 2.895596814 0.02399461721 . . . . . . . 19 LYS HE2 . 51104 1 187 . 1 . 1 19 19 LYS HE3 H 1 2.895596814 0.02399461721 . . . . . . . 19 LYS HE3 . 51104 1 188 . 1 . 1 19 19 LYS C C 13 176.1240403 0.001942740153 . . . . . . . 19 LYS C . 51104 1 189 . 1 . 1 19 19 LYS CA C 13 55.65879634 0.05481987331 . . . . . . . 19 LYS CA . 51104 1 190 . 1 . 1 19 19 LYS CB C 13 32.23406137 0.04907314635 . . . . . . . 19 LYS CB . 51104 1 191 . 1 . 1 19 19 LYS CG C 13 25.01171505 0.06285135508 . . . . . . . 19 LYS CG . 51104 1 192 . 1 . 1 19 19 LYS CD C 13 28.80520734 0.05461529331 . . . . . . . 19 LYS CD . 51104 1 193 . 1 . 1 19 19 LYS CE C 13 42.09666536 0.08566964838 . . . . . . . 19 LYS CE . 51104 1 194 . 1 . 1 19 19 LYS N N 15 117.9807267 0.01724520715 . . . . . . . 19 LYS N . 51104 1 195 . 1 . 1 20 20 ILE H H 1 7.233463275 0.008889544834 . . . . . . . 20 ILE H . 51104 1 196 . 1 . 1 20 20 ILE HA H 1 3.702948948 0.03869541649 . . . . . . . 20 ILE HA . 51104 1 197 . 1 . 1 20 20 ILE HB H 1 1.804381521 0.03831893187 . . . . . . . 20 ILE HB . 51104 1 198 . 1 . 1 20 20 ILE HG12 H 1 1.522666881 0.03784241993 . . . . . . . 20 ILE HG12 . 51104 1 199 . 1 . 1 20 20 ILE HG13 H 1 1.522666881 0.03784241993 . . . . . . . 20 ILE HG13 . 51104 1 200 . 1 . 1 20 20 ILE HG21 H 1 0.7646036498 0.03274658797 . . . . . . . 20 ILE HG2# . 51104 1 201 . 1 . 1 20 20 ILE HG22 H 1 0.7646036498 0.03274658797 . . . . . . . 20 ILE HG2# . 51104 1 202 . 1 . 1 20 20 ILE HG23 H 1 0.7646036498 0.03274658797 . . . . . . . 20 ILE HG2# . 51104 1 203 . 1 . 1 20 20 ILE HD11 H 1 0.6659124528 0.03942829906 . . . . . . . 20 ILE HD1# . 51104 1 204 . 1 . 1 20 20 ILE HD12 H 1 0.6659124528 0.03942829906 . . . . . . . 20 ILE HD1# . 51104 1 205 . 1 . 1 20 20 ILE HD13 H 1 0.6659124528 0.03942829906 . . . . . . . 20 ILE HD1# . 51104 1 206 . 1 . 1 20 20 ILE C C 13 175.5622438 0.01387638668 . . . . . . . 20 ILE C . 51104 1 207 . 1 . 1 20 20 ILE CA C 13 62.00272229 0.05911561014 . . . . . . . 20 ILE CA . 51104 1 208 . 1 . 1 20 20 ILE CB C 13 38.0008123 0.06182691976 . . . . . . . 20 ILE CB . 51104 1 209 . 1 . 1 20 20 ILE CG1 C 13 27.28305892 0.08400939447 . . . . . . . 20 ILE CG1 . 51104 1 210 . 1 . 1 20 20 ILE CG2 C 13 17.41212964 0.08330599821 . . . . . . . 20 ILE CG2 . 51104 1 211 . 1 . 1 20 20 ILE CD1 C 13 13.89454051 0.1399222649 . . . . . . . 20 ILE CD1 . 51104 1 212 . 1 . 1 20 20 ILE N N 15 120.0602923 0.06861544769 . . . . . . . 20 ILE N . 51104 1 213 . 1 . 1 21 21 GLY H H 1 7.505841474 0.006626545997 . . . . . . . 21 GLY H . 51104 1 214 . 1 . 1 21 21 GLY HA2 H 1 4.08020346 0.03929033213 . . . . . . . 21 GLY HA2 . 51104 1 215 . 1 . 1 21 21 GLY HA3 H 1 3.954342505 0.03262622538 . . . . . . . 21 GLY HA3 . 51104 1 216 . 1 . 1 21 21 GLY C C 13 172.9860638 0 . . . . . . . 21 GLY C . 51104 1 217 . 1 . 1 21 21 GLY CA C 13 44.75567503 0.004247973989 . . . . . . . 21 GLY CA . 51104 1 218 . 1 . 1 21 21 GLY N N 15 110.6241383 0.09613967256 . . . . . . . 21 GLY N . 51104 1 219 . 1 . 1 22 22 PRO HA H 1 4.249154184 0.0009192077121 . . . . . . . 22 PRO HA . 51104 1 220 . 1 . 1 22 22 PRO HB2 H 1 2.299035223 0.006829526833 . . . . . . . 22 PRO HB2 . 51104 1 221 . 1 . 1 22 22 PRO HB3 H 1 1.895445855 0.01850209294 . . . . . . . 22 PRO HB3 . 51104 1 222 . 1 . 1 22 22 PRO HG2 H 1 1.933968906 0.0008314919333 . . . . . . . 22 PRO HG2 . 51104 1 223 . 1 . 1 22 22 PRO HG3 H 1 1.992386629 0.001396574138 . . . . . . . 22 PRO HG3 . 51104 1 224 . 1 . 1 22 22 PRO C C 13 177.9901718 0 . . . . . . . 22 PRO C . 51104 1 225 . 1 . 1 22 22 PRO CA C 13 64.57114761 0.06151338139 . . . . . . . 22 PRO CA . 51104 1 226 . 1 . 1 22 22 PRO CB C 13 32.28293079 0.08361640685 . . . . . . . 22 PRO CB . 51104 1 227 . 1 . 1 22 22 PRO CG C 13 27.22581858 0.04444288402 . . . . . . . 22 PRO CG . 51104 1 228 . 1 . 1 22 22 PRO CD C 13 49.53451936 0.1632134429 . . . . . . . 22 PRO CD . 51104 1 229 . 1 . 1 23 23 LYS H H 1 8.389562807 0.01015934021 . . . . . . . 23 LYS H . 51104 1 230 . 1 . 1 23 23 LYS HA H 1 4.246441169 0.01569221519 . . . . . . . 23 LYS HA . 51104 1 231 . 1 . 1 23 23 LYS HB2 H 1 1.822239865 0.0226603527 . . . . . . . 23 LYS HB2 . 51104 1 232 . 1 . 1 23 23 LYS HB3 H 1 1.822239865 0.0226603527 . . . . . . . 23 LYS HB3 . 51104 1 233 . 1 . 1 23 23 LYS HG2 H 1 1.316609445 0.04454808738 . . . . . . . 23 LYS HG2 . 51104 1 234 . 1 . 1 23 23 LYS HG3 H 1 1.316609445 0.04454808738 . . . . . . . 23 LYS HG3 . 51104 1 235 . 1 . 1 23 23 LYS HD2 H 1 1.610249319 0.0223004663 . . . . . . . 23 LYS HD2 . 51104 1 236 . 1 . 1 23 23 LYS HD3 H 1 1.610249319 0.0223004663 . . . . . . . 23 LYS HD3 . 51104 1 237 . 1 . 1 23 23 LYS HE2 H 1 2.835168168 0.003868349868 . . . . . . . 23 LYS HE2 . 51104 1 238 . 1 . 1 23 23 LYS HE3 H 1 2.835168168 0.003868349869 . . . . . . . 23 LYS HE3 . 51104 1 239 . 1 . 1 23 23 LYS C C 13 177.3568381 0.01142677571 . . . . . . . 23 LYS C . 51104 1 240 . 1 . 1 23 23 LYS CA C 13 55.49469514 0.06348666746 . . . . . . . 23 LYS CA . 51104 1 241 . 1 . 1 23 23 LYS CB C 13 32.68335078 0.1200356876 . . . . . . . 23 LYS CB . 51104 1 242 . 1 . 1 23 23 LYS CG C 13 24.86163711 0.05014473176 . . . . . . . 23 LYS CG . 51104 1 243 . 1 . 1 23 23 LYS CD C 13 28.78516782 0.07894764249 . . . . . . . 23 LYS CD . 51104 1 244 . 1 . 1 23 23 LYS CE C 13 42.30366601 0.06621761603 . . . . . . . 23 LYS CE . 51104 1 245 . 1 . 1 23 23 LYS N N 15 115.7906824 0.3321470557 . . . . . . . 23 LYS N . 51104 1 246 . 1 . 1 24 24 GLY H H 1 7.711712796 0.004503065505 . . . . . . . 24 GLY H . 51104 1 247 . 1 . 1 24 24 GLY HA2 H 1 3.811900049 0.2795828177 . . . . . . . 24 GLY HA2 . 51104 1 248 . 1 . 1 24 24 GLY HA3 H 1 4.021283423 0.281421974 . . . . . . . 24 GLY HA3 . 51104 1 249 . 1 . 1 24 24 GLY C C 13 172.4168302 0.009988687182 . . . . . . . 24 GLY C . 51104 1 250 . 1 . 1 24 24 GLY CA C 13 44.60916028 0.01388879444 . . . . . . . 24 GLY CA . 51104 1 251 . 1 . 1 24 24 GLY N N 15 107.8988478 0.1545822323 . . . . . . . 24 GLY N . 51104 1 252 . 1 . 1 25 25 VAL H H 1 8.268929602 0.002010376194 . . . . . . . 25 VAL H . 51104 1 253 . 1 . 1 25 25 VAL HA H 1 4.411968012 0.03696875926 . . . . . . . 25 VAL HA . 51104 1 254 . 1 . 1 25 25 VAL HB H 1 1.909747097 0.04238276772 . . . . . . . 25 VAL HB . 51104 1 255 . 1 . 1 25 25 VAL HG11 H 1 0.7008914495 0.02776279038 . . . . . . . 25 VAL HG1# . 51104 1 256 . 1 . 1 25 25 VAL HG12 H 1 0.7008914495 0.02776279038 . . . . . . . 25 VAL HG1# . 51104 1 257 . 1 . 1 25 25 VAL HG13 H 1 0.7008914495 0.02776279038 . . . . . . . 25 VAL HG1# . 51104 1 258 . 1 . 1 25 25 VAL HG21 H 1 0.6840686534 0.02472506966 . . . . . . . 25 VAL HG2# . 51104 1 259 . 1 . 1 25 25 VAL HG22 H 1 0.6840686534 0.02472506966 . . . . . . . 25 VAL HG2# . 51104 1 260 . 1 . 1 25 25 VAL HG23 H 1 0.6840686534 0.02472506966 . . . . . . . 25 VAL HG2# . 51104 1 261 . 1 . 1 25 25 VAL C C 13 172.9763807 0.04158232998 . . . . . . . 25 VAL C . 51104 1 262 . 1 . 1 25 25 VAL CA C 13 60.08592161 0.06476106443 . . . . . . . 25 VAL CA . 51104 1 263 . 1 . 1 25 25 VAL CB C 13 35.19216357 0.1089224972 . . . . . . . 25 VAL CB . 51104 1 264 . 1 . 1 25 25 VAL CG1 C 13 20.915 0.0400424983 . . . . . . . 25 VAL CG1 . 51104 1 265 . 1 . 1 25 25 VAL CG2 C 13 20.69347501 0.1824728321 . . . . . . . 25 VAL CG2 . 51104 1 266 . 1 . 1 25 25 VAL N N 15 116.0018732 0.03467449841 . . . . . . . 25 VAL N . 51104 1 267 . 1 . 1 26 26 LYS H H 1 8.108299588 0.0111883528 . . . . . . . 26 LYS H . 51104 1 268 . 1 . 1 26 26 LYS HA H 1 5.034499834 0.04243676478 . . . . . . . 26 LYS HA . 51104 1 269 . 1 . 1 26 26 LYS HB2 H 1 1.528982375 0.0338136538 . . . . . . . 26 LYS HB2 . 51104 1 270 . 1 . 1 26 26 LYS HB3 H 1 1.528982375 0.0338136538 . . . . . . . 26 LYS HB3 . 51104 1 271 . 1 . 1 26 26 LYS HG2 H 1 1.27839282 0.03062614569 . . . . . . . 26 LYS HG2 . 51104 1 272 . 1 . 1 26 26 LYS HG3 H 1 1.171261601 0.02747305074 . . . . . . . 26 LYS HG3 . 51104 1 273 . 1 . 1 26 26 LYS HD2 H 1 1.43554276 0.01821642155 . . . . . . . 26 LYS HD2 . 51104 1 274 . 1 . 1 26 26 LYS HD3 H 1 1.43195675 0.02230863734 . . . . . . . 26 LYS HD3 . 51104 1 275 . 1 . 1 26 26 LYS HE2 H 1 2.770062743 0.0392648464 . . . . . . . 26 LYS HE2 . 51104 1 276 . 1 . 1 26 26 LYS HE3 H 1 2.770062743 0.0392648464 . . . . . . . 26 LYS HE3 . 51104 1 277 . 1 . 1 26 26 LYS C C 13 176.257109 0.02752540483 . . . . . . . 26 LYS C . 51104 1 278 . 1 . 1 26 26 LYS CA C 13 54.85561656 0.05616775097 . . . . . . . 26 LYS CA . 51104 1 279 . 1 . 1 26 26 LYS CB C 13 33.39959102 0.03314201197 . . . . . . . 26 LYS CB . 51104 1 280 . 1 . 1 26 26 LYS CG C 13 25.11638485 0.05450987235 . . . . . . . 26 LYS CG . 51104 1 281 . 1 . 1 26 26 LYS CD C 13 29.29579118 0.04061123847 . . . . . . . 26 LYS CD . 51104 1 282 . 1 . 1 26 26 LYS CE C 13 42.04866702 0.06756968226 . . . . . . . 26 LYS CE . 51104 1 283 . 1 . 1 26 26 LYS N N 15 124.4405706 0.3731792945 . . . . . . . 26 LYS N . 51104 1 284 . 1 . 1 27 27 VAL H H 1 8.914907255 0.007230615881 . . . . . . . 27 VAL H . 51104 1 285 . 1 . 1 27 27 VAL HA H 1 4.144041821 0.04404948795 . . . . . . . 27 VAL HA . 51104 1 286 . 1 . 1 27 27 VAL HB H 1 1.624513084 0.03868178293 . . . . . . . 27 VAL HB . 51104 1 287 . 1 . 1 27 27 VAL HG11 H 1 0.5461610351 0.04193696561 . . . . . . . 27 VAL HG1# . 51104 1 288 . 1 . 1 27 27 VAL HG12 H 1 0.5461610351 0.04193696561 . . . . . . . 27 VAL HG1# . 51104 1 289 . 1 . 1 27 27 VAL HG13 H 1 0.5461610351 0.04193696561 . . . . . . . 27 VAL HG1# . 51104 1 290 . 1 . 1 27 27 VAL HG21 H 1 0.4653640597 0.03921292068 . . . . . . . 27 VAL HG2# . 51104 1 291 . 1 . 1 27 27 VAL HG22 H 1 0.4653640597 0.03921292068 . . . . . . . 27 VAL HG2# . 51104 1 292 . 1 . 1 27 27 VAL HG23 H 1 0.4653640597 0.03921292068 . . . . . . . 27 VAL HG2# . 51104 1 293 . 1 . 1 27 27 VAL C C 13 173.7909498 0.01795822048 . . . . . . . 27 VAL C . 51104 1 294 . 1 . 1 27 27 VAL CA C 13 59.99198884 0.06102501918 . . . . . . . 27 VAL CA . 51104 1 295 . 1 . 1 27 27 VAL CB C 13 35.11317834 0.02673032496 . . . . . . . 27 VAL CB . 51104 1 296 . 1 . 1 27 27 VAL CG1 C 13 20.54323078 0.09656217553 . . . . . . . 27 VAL CG1 . 51104 1 297 . 1 . 1 27 27 VAL CG2 C 13 20.2967142 0.07201838938 . . . . . . . 27 VAL CG2 . 51104 1 298 . 1 . 1 27 27 VAL N N 15 123.3832877 0.3800664626 . . . . . . . 27 VAL N . 51104 1 299 . 1 . 1 28 28 ARG H H 1 8.382994049 0.006835679653 . . . . . . . 28 ARG H . 51104 1 300 . 1 . 1 28 28 ARG HA H 1 4.476021278 0.03250947273 . . . . . . . 28 ARG HA . 51104 1 301 . 1 . 1 28 28 ARG HB2 H 1 1.47307447 0.03415507608 . . . . . . . 28 ARG HB2 . 51104 1 302 . 1 . 1 28 28 ARG HB3 H 1 1.47307447 0.03415507608 . . . . . . . 28 ARG HB3 . 51104 1 303 . 1 . 1 28 28 ARG HG2 H 1 1.251393433 0.03667466138 . . . . . . . 28 ARG HG2 . 51104 1 304 . 1 . 1 28 28 ARG HG3 H 1 1.353083035 0.03403269094 . . . . . . . 28 ARG HG3 . 51104 1 305 . 1 . 1 28 28 ARG HD2 H 1 3.001472523 0.04274689368 . . . . . . . 28 ARG HD2 . 51104 1 306 . 1 . 1 28 28 ARG HD3 H 1 3.001472523 0.04274689368 . . . . . . . 28 ARG HD3 . 51104 1 307 . 1 . 1 28 28 ARG C C 13 175.9069503 0.009348190598 . . . . . . . 28 ARG C . 51104 1 308 . 1 . 1 28 28 ARG CA C 13 54.83833779 0.0372813234 . . . . . . . 28 ARG CA . 51104 1 309 . 1 . 1 28 28 ARG CB C 13 30.67998927 0.04338164082 . . . . . . . 28 ARG CB . 51104 1 310 . 1 . 1 28 28 ARG CG C 13 27.33766605 0.1007109145 . . . . . . . 28 ARG CG . 51104 1 311 . 1 . 1 28 28 ARG CD C 13 43.4100114 0.1190341068 . . . . . . . 28 ARG CD . 51104 1 312 . 1 . 1 28 28 ARG N N 15 125.4441228 0.387287957 . . . . . . . 28 ARG N . 51104 1 313 . 1 . 1 29 29 CYS H H 1 9.298728566 0.00464327756 . . . . . . . 29 CYS H . 51104 1 314 . 1 . 1 29 29 CYS HA H 1 3.931595658 0.04058914233 . . . . . . . 29 CYS HA . 51104 1 315 . 1 . 1 29 29 CYS HB2 H 1 3.230330802 0.01950432465 . . . . . . . 29 CYS HB2 . 51104 1 316 . 1 . 1 29 29 CYS HB3 H 1 3.230330802 0.01950432465 . . . . . . . 29 CYS HB3 . 51104 1 317 . 1 . 1 29 29 CYS C C 13 177.7716066 0.02180114681 . . . . . . . 29 CYS C . 51104 1 318 . 1 . 1 29 29 CYS CA C 13 60.07612823 0.04223167482 . . . . . . . 29 CYS CA . 51104 1 319 . 1 . 1 29 29 CYS CB C 13 30.7605519 0.04634919453 . . . . . . . 29 CYS CB . 51104 1 320 . 1 . 1 29 29 CYS N N 15 129.7867546 0.05697322334 . . . . . . . 29 CYS N . 51104 1 321 . 1 . 1 30 30 LYS H H 1 8.021218203 0.01036660465 . . . . . . . 30 LYS H . 51104 1 322 . 1 . 1 30 30 LYS HA H 1 4.001237955 0.03683829257 . . . . . . . 30 LYS HA . 51104 1 323 . 1 . 1 30 30 LYS HB2 H 1 1.853460073 0.04241023023 . . . . . . . 30 LYS HB2 . 51104 1 324 . 1 . 1 30 30 LYS HB3 H 1 1.85254475 0.04372868915 . . . . . . . 30 LYS HB3 . 51104 1 325 . 1 . 1 30 30 LYS HG2 H 1 1.448311982 0.03852682752 . . . . . . . 30 LYS HG2 . 51104 1 326 . 1 . 1 30 30 LYS HG3 H 1 1.448311982 0.03852682752 . . . . . . . 30 LYS HG3 . 51104 1 327 . 1 . 1 30 30 LYS HD2 H 1 1.637354098 0.0396421705 . . . . . . . 30 LYS HD2 . 51104 1 328 . 1 . 1 30 30 LYS HD3 H 1 1.637354098 0.0396421705 . . . . . . . 30 LYS HD3 . 51104 1 329 . 1 . 1 30 30 LYS HE2 H 1 2.893412696 0.03162251337 . . . . . . . 30 LYS HE2 . 51104 1 330 . 1 . 1 30 30 LYS HE3 H 1 2.893412696 0.03162251337 . . . . . . . 30 LYS HE3 . 51104 1 331 . 1 . 1 30 30 LYS HZ1 H 1 6.722124732 0.006416339375 . . . . . . . 30 LYS HZ# . 51104 1 332 . 1 . 1 30 30 LYS HZ2 H 1 6.722124732 0.006416339375 . . . . . . . 30 LYS HZ# . 51104 1 333 . 1 . 1 30 30 LYS HZ3 H 1 6.722124732 0.006416339375 . . . . . . . 30 LYS HZ# . 51104 1 334 . 1 . 1 30 30 LYS C C 13 176.0795956 0.02524430246 . . . . . . . 30 LYS C . 51104 1 335 . 1 . 1 30 30 LYS CA C 13 58.14866814 0.05429843932 . . . . . . . 30 LYS CA . 51104 1 336 . 1 . 1 30 30 LYS CB C 13 32.59716343 0.1485023803 . . . . . . . 30 LYS CB . 51104 1 337 . 1 . 1 30 30 LYS CG C 13 24.76081695 0.05090266621 . . . . . . . 30 LYS CG . 51104 1 338 . 1 . 1 30 30 LYS CD C 13 29.04098912 0.1071055787 . . . . . . . 30 LYS CD . 51104 1 339 . 1 . 1 30 30 LYS CE C 13 42.18326443 0.1365054548 . . . . . . . 30 LYS CE . 51104 1 340 . 1 . 1 30 30 LYS N N 15 130.7037243 0.1882840498 . . . . . . . 30 LYS N . 51104 1 341 . 1 . 1 31 31 LYS H H 1 8.766897264 0.005162595599 . . . . . . . 31 LYS H . 51104 1 342 . 1 . 1 31 31 LYS HA H 1 4.289881434 0.03862464995 . . . . . . . 31 LYS HA . 51104 1 343 . 1 . 1 31 31 LYS HB2 H 1 2.080766064 0.04223543827 . . . . . . . 31 LYS HB2 . 51104 1 344 . 1 . 1 31 31 LYS HB3 H 1 2.080766064 0.04223543827 . . . . . . . 31 LYS HB3 . 51104 1 345 . 1 . 1 31 31 LYS HG2 H 1 1.305766487 0.0369628747 . . . . . . . 31 LYS HG2 . 51104 1 346 . 1 . 1 31 31 LYS HG3 H 1 1.305766487 0.0369628747 . . . . . . . 31 LYS HG3 . 51104 1 347 . 1 . 1 31 31 LYS HD2 H 1 1.696255585 0.02023368246 . . . . . . . 31 LYS HD2 . 51104 1 348 . 1 . 1 31 31 LYS HD3 H 1 1.696255585 0.02023368246 . . . . . . . 31 LYS HD3 . 51104 1 349 . 1 . 1 31 31 LYS HE2 H 1 2.84791378 0.01575037182 . . . . . . . 31 LYS HE2 . 51104 1 350 . 1 . 1 31 31 LYS HE3 H 1 2.84791378 0.01575037182 . . . . . . . 31 LYS HE3 . 51104 1 351 . 1 . 1 31 31 LYS C C 13 177.6788654 0.01269511305 . . . . . . . 31 LYS C . 51104 1 352 . 1 . 1 31 31 LYS CA C 13 58.01176116 0.04511236504 . . . . . . . 31 LYS CA . 51104 1 353 . 1 . 1 31 31 LYS CB C 13 32.8678137 0.05781474422 . . . . . . . 31 LYS CB . 51104 1 354 . 1 . 1 31 31 LYS CG C 13 24.96348073 0.06913850569 . . . . . . . 31 LYS CG . 51104 1 355 . 1 . 1 31 31 LYS CD C 13 28.79535953 0.1047969852 . . . . . . . 31 LYS CD . 51104 1 356 . 1 . 1 31 31 LYS CE C 13 42.20224759 0.06585378177 . . . . . . . 31 LYS CE . 51104 1 357 . 1 . 1 31 31 LYS N N 15 122.3290771 0.3468654194 . . . . . . . 31 LYS N . 51104 1 358 . 1 . 1 32 32 CYS H H 1 8.651837402 0.003915657347 . . . . . . . 32 CYS H . 51104 1 359 . 1 . 1 32 32 CYS HA H 1 4.984380913 0.04193380876 . . . . . . . 32 CYS HA . 51104 1 360 . 1 . 1 32 32 CYS HB2 H 1 3.240973254 0.04040025584 . . . . . . . 32 CYS HB2 . 51104 1 361 . 1 . 1 32 32 CYS HB3 H 1 2.485293506 0.03545234625 . . . . . . . 32 CYS HB3 . 51104 1 362 . 1 . 1 32 32 CYS C C 13 177.0807462 0.0168280228 . . . . . . . 32 CYS C . 51104 1 363 . 1 . 1 32 32 CYS CA C 13 58.51449562 0.08651822015 . . . . . . . 32 CYS CA . 51104 1 364 . 1 . 1 32 32 CYS CB C 13 32.98419498 0.04001681308 . . . . . . . 32 CYS CB . 51104 1 365 . 1 . 1 32 32 CYS N N 15 119.2090446 0.3073511312 . . . . . . . 32 CYS N . 51104 1 366 . 1 . 1 33 33 GLY H H 1 7.790552714 0.003169503919 . . . . . . . 33 GLY H . 51104 1 367 . 1 . 1 33 33 GLY HA2 H 1 3.833978907 0.2502024218 . . . . . . . 33 GLY HA2 . 51104 1 368 . 1 . 1 33 33 GLY HA3 H 1 3.995756037 0.2583414553 . . . . . . . 33 GLY HA3 . 51104 1 369 . 1 . 1 33 33 GLY C C 13 173.2071108 0.007194094782 . . . . . . . 33 GLY C . 51104 1 370 . 1 . 1 33 33 GLY CA C 13 46.04204288 0.05749130477 . . . . . . . 33 GLY CA . 51104 1 371 . 1 . 1 33 33 GLY N N 15 113.211487 0.3631517768 . . . . . . . 33 GLY N . 51104 1 372 . 1 . 1 34 34 HIS H H 1 8.8240643 0.003327956158 . . . . . . . 34 HIS H . 51104 1 373 . 1 . 1 34 34 HIS HA H 1 4.432543046 0.02993324274 . . . . . . . 34 HIS HA . 51104 1 374 . 1 . 1 34 34 HIS HB2 H 1 3.142758324 0.0349001774 . . . . . . . 34 HIS HB2 . 51104 1 375 . 1 . 1 34 34 HIS HB3 H 1 3.142758324 0.0349001774 . . . . . . . 34 HIS HB3 . 51104 1 376 . 1 . 1 34 34 HIS HD2 H 1 7.105629659 0.001084351855 . . . . . . . 34 HIS HD2 . 51104 1 377 . 1 . 1 34 34 HIS C C 13 174.5650936 0.005832713909 . . . . . . . 34 HIS C . 51104 1 378 . 1 . 1 34 34 HIS CA C 13 57.4769602 0.05847544414 . . . . . . . 34 HIS CA . 51104 1 379 . 1 . 1 34 34 HIS CB C 13 32.58608709 0.07725547443 . . . . . . . 34 HIS CB . 51104 1 380 . 1 . 1 34 34 HIS N N 15 124.5540324 0.02455346312 . . . . . . . 34 HIS N . 51104 1 381 . 1 . 1 35 35 THR H H 1 7.694211007 0.01532403281 . . . . . . . 35 THR H . 51104 1 382 . 1 . 1 35 35 THR HA H 1 4.29803405 0.03566818355 . . . . . . . 35 THR HA . 51104 1 383 . 1 . 1 35 35 THR HB H 1 3.743997996 0.03190052344 . . . . . . . 35 THR HB . 51104 1 384 . 1 . 1 35 35 THR HG21 H 1 0.8367904009 0.03843175507 . . . . . . . 35 THR HG2# . 51104 1 385 . 1 . 1 35 35 THR HG22 H 1 0.8367904009 0.03843175507 . . . . . . . 35 THR HG2# . 51104 1 386 . 1 . 1 35 35 THR HG23 H 1 0.8367904009 0.03843175507 . . . . . . . 35 THR HG2# . 51104 1 387 . 1 . 1 35 35 THR C C 13 172.8484197 0 . . . . . . . 35 THR C . 51104 1 388 . 1 . 1 35 35 THR CA C 13 63.4251545 0.06948338007 . . . . . . . 35 THR CA . 51104 1 389 . 1 . 1 35 35 THR CB C 13 68.52880223 0.06775475773 . . . . . . . 35 THR CB . 51104 1 390 . 1 . 1 35 35 THR CG2 C 13 20.44270265 0.06047683481 . . . . . . . 35 THR CG2 . 51104 1 391 . 1 . 1 35 35 THR N N 15 121.6705134 0.3846975718 . . . . . . . 35 THR N . 51104 1 392 . 1 . 1 36 36 ILE H H 1 9.009962613 0.004706014829 . . . . . . . 36 ILE H . 51104 1 393 . 1 . 1 36 36 ILE HA H 1 4.061426285 0.03874836894 . . . . . . . 36 ILE HA . 51104 1 394 . 1 . 1 36 36 ILE HB H 1 1.633717232 0.03520005343 . . . . . . . 36 ILE HB . 51104 1 395 . 1 . 1 36 36 ILE HG12 H 1 1.213764562 0.02843541159 . . . . . . . 36 ILE HG12 . 51104 1 396 . 1 . 1 36 36 ILE HG13 H 1 1.213764562 0.02843541159 . . . . . . . 36 ILE HG13 . 51104 1 397 . 1 . 1 36 36 ILE HG21 H 1 0.8431195885 0.02445958269 . . . . . . . 36 ILE HG2# . 51104 1 398 . 1 . 1 36 36 ILE HG22 H 1 0.8431195885 0.02445958269 . . . . . . . 36 ILE HG2# . 51104 1 399 . 1 . 1 36 36 ILE HG23 H 1 0.8431195885 0.02445958269 . . . . . . . 36 ILE HG2# . 51104 1 400 . 1 . 1 36 36 ILE HD11 H 1 0.7822241412 0.01953198043 . . . . . . . 36 ILE HD1# . 51104 1 401 . 1 . 1 36 36 ILE HD12 H 1 0.7822241412 0.01953198043 . . . . . . . 36 ILE HD1# . 51104 1 402 . 1 . 1 36 36 ILE HD13 H 1 0.7822241412 0.01953198043 . . . . . . . 36 ILE HD1# . 51104 1 403 . 1 . 1 36 36 ILE C C 13 175.3958466 0.05211492114 . . . . . . . 36 ILE C . 51104 1 404 . 1 . 1 36 36 ILE CA C 13 60.47469548 0.07223114455 . . . . . . . 36 ILE CA . 51104 1 405 . 1 . 1 36 36 ILE CB C 13 40.92460792 0.0650689568 . . . . . . . 36 ILE CB . 51104 1 406 . 1 . 1 36 36 ILE CG1 C 13 28.40491983 0.09302781965 . . . . . . . 36 ILE CG1 . 51104 1 407 . 1 . 1 36 36 ILE CG2 C 13 18.24396811 0.07720764228 . . . . . . . 36 ILE CG2 . 51104 1 408 . 1 . 1 36 36 ILE CD1 C 13 14.63871579 0.04190909009 . . . . . . . 36 ILE CD1 . 51104 1 409 . 1 . 1 36 36 ILE N N 15 129.8362381 0.05317827829 . . . . . . . 36 ILE N . 51104 1 410 . 1 . 1 37 37 THR H H 1 8.615081485 0.007630553933 . . . . . . . 37 THR H . 51104 1 411 . 1 . 1 37 37 THR HA H 1 4.425800107 0.03927673471 . . . . . . . 37 THR HA . 51104 1 412 . 1 . 1 37 37 THR HB H 1 3.884440523 0.03819084451 . . . . . . . 37 THR HB . 51104 1 413 . 1 . 1 37 37 THR HG21 H 1 0.8873865321 0.04777802766 . . . . . . . 37 THR HG2# . 51104 1 414 . 1 . 1 37 37 THR HG22 H 1 0.8873865321 0.04777802766 . . . . . . . 37 THR HG2# . 51104 1 415 . 1 . 1 37 37 THR HG23 H 1 0.8873865321 0.04777802766 . . . . . . . 37 THR HG2# . 51104 1 416 . 1 . 1 37 37 THR C C 13 173.4825613 0.03694289307 . . . . . . . 37 THR C . 51104 1 417 . 1 . 1 37 37 THR CA C 13 62.62191372 0.06391508905 . . . . . . . 37 THR CA . 51104 1 418 . 1 . 1 37 37 THR CB C 13 68.75929533 0.04196990756 . . . . . . . 37 THR CB . 51104 1 419 . 1 . 1 37 37 THR CG2 C 13 20.92274122 0.08128825759 . . . . . . . 37 THR CG2 . 51104 1 420 . 1 . 1 37 37 THR N N 15 122.6421722 0.08328946777 . . . . . . . 37 THR N . 51104 1 421 . 1 . 1 38 38 VAL H H 1 8.838902396 0.01046065349 . . . . . . . 38 VAL H . 51104 1 422 . 1 . 1 38 38 VAL HA H 1 3.729818522 0.0348540043 . . . . . . . 38 VAL HA . 51104 1 423 . 1 . 1 38 38 VAL HB H 1 1.587699437 0.03566900939 . . . . . . . 38 VAL HB . 51104 1 424 . 1 . 1 38 38 VAL HG11 H 1 0.4195125393 0.03092790615 . . . . . . . 38 VAL HG1# . 51104 1 425 . 1 . 1 38 38 VAL HG12 H 1 0.4195125393 0.03092790615 . . . . . . . 38 VAL HG1# . 51104 1 426 . 1 . 1 38 38 VAL HG13 H 1 0.4195125393 0.03092790615 . . . . . . . 38 VAL HG1# . 51104 1 427 . 1 . 1 38 38 VAL HG21 H 1 -0.1502139902 0.03212839802 . . . . . . . 38 VAL HG2# . 51104 1 428 . 1 . 1 38 38 VAL HG22 H 1 -0.1502139902 0.03212839802 . . . . . . . 38 VAL HG2# . 51104 1 429 . 1 . 1 38 38 VAL HG23 H 1 -0.1502139902 0.03212839802 . . . . . . . 38 VAL HG2# . 51104 1 430 . 1 . 1 38 38 VAL C C 13 174.6852803 0.008100619224 . . . . . . . 38 VAL C . 51104 1 431 . 1 . 1 38 38 VAL CA C 13 61.77490157 0.04866340056 . . . . . . . 38 VAL CA . 51104 1 432 . 1 . 1 38 38 VAL CB C 13 31.69658472 0.04304964785 . . . . . . . 38 VAL CB . 51104 1 433 . 1 . 1 38 38 VAL CG1 C 13 20.7698606 0.03349847292 . . . . . . . 38 VAL CG1 . 51104 1 434 . 1 . 1 38 38 VAL CG2 C 13 20.69993748 0.03841642872 . . . . . . . 38 VAL CG2 . 51104 1 435 . 1 . 1 38 38 VAL N N 15 130.3516812 0.05232249745 . . . . . . . 38 VAL N . 51104 1 436 . 1 . 1 39 39 ARG H H 1 8.252577064 0.01093190297 . . . . . . . 39 ARG H . 51104 1 437 . 1 . 1 39 39 ARG HA H 1 4.450858584 0.03615452983 . . . . . . . 39 ARG HA . 51104 1 438 . 1 . 1 39 39 ARG HB2 H 1 1.709381186 0.03359411019 . . . . . . . 39 ARG HB2 . 51104 1 439 . 1 . 1 39 39 ARG HB3 H 1 1.709381186 0.03359411019 . . . . . . . 39 ARG HB3 . 51104 1 440 . 1 . 1 39 39 ARG HG2 H 1 1.469284806 0.02952900274 . . . . . . . 39 ARG HG2 . 51104 1 441 . 1 . 1 39 39 ARG HG3 H 1 1.491523506 0.01684203211 . . . . . . . 39 ARG HG3 . 51104 1 442 . 1 . 1 39 39 ARG HD2 H 1 3.026197364 0.03591305146 . . . . . . . 39 ARG HD2 . 51104 1 443 . 1 . 1 39 39 ARG HD3 H 1 3.026197364 0.03591305146 . . . . . . . 39 ARG HD3 . 51104 1 444 . 1 . 1 39 39 ARG C C 13 173.2254851 0 . . . . . . . 39 ARG C . 51104 1 445 . 1 . 1 39 39 ARG CA C 13 53.54267876 0.04780243952 . . . . . . . 39 ARG CA . 51104 1 446 . 1 . 1 39 39 ARG CB C 13 30.25886689 0.05450002279 . . . . . . . 39 ARG CB . 51104 1 447 . 1 . 1 39 39 ARG CG C 13 27.55996938 0.04132188579 . . . . . . . 39 ARG CG . 51104 1 448 . 1 . 1 39 39 ARG CD C 13 43.32992951 0.1092664787 . . . . . . . 39 ARG CD . 51104 1 449 . 1 . 1 39 39 ARG N N 15 125.7190824 0.01776329316 . . . . . . . 39 ARG N . 51104 1 450 . 1 . 1 40 40 PRO HA H 1 4.242510045 0.03836688321 . . . . . . . 40 PRO HA . 51104 1 451 . 1 . 1 40 40 PRO HB2 H 1 2.13397214 0.04025448111 . . . . . . . 40 PRO HB2 . 51104 1 452 . 1 . 1 40 40 PRO HB3 H 1 2.13397214 0.04025448111 . . . . . . . 40 PRO HB3 . 51104 1 453 . 1 . 1 40 40 PRO HG2 H 1 1.827486311 0.03806770541 . . . . . . . 40 PRO HG2 . 51104 1 454 . 1 . 1 40 40 PRO HG3 H 1 1.837518698 0.03968159547 . . . . . . . 40 PRO HG3 . 51104 1 455 . 1 . 1 40 40 PRO HD2 H 1 3.334368279 0.03623983644 . . . . . . . 40 PRO HD2 . 51104 1 456 . 1 . 1 40 40 PRO HD3 H 1 3.43519218 0.03651835106 . . . . . . . 40 PRO HD3 . 51104 1 457 . 1 . 1 40 40 PRO C C 13 176.3879645 0.007241239727 . . . . . . . 40 PRO C . 51104 1 458 . 1 . 1 40 40 PRO CA C 13 62.67701724 0.09528331397 . . . . . . . 40 PRO CA . 51104 1 459 . 1 . 1 40 40 PRO CB C 13 31.83644818 0.04159176608 . . . . . . . 40 PRO CB . 51104 1 460 . 1 . 1 40 40 PRO CG C 13 27.35587005 0.04947616754 . . . . . . . 40 PRO CG . 51104 1 461 . 1 . 1 40 40 PRO CD C 13 50.12678487 0.04059050385 . . . . . . . 40 PRO CD . 51104 1 462 . 1 . 1 41 41 ALA H H 1 8.434590777 0.006805925202 . . . . . . . 41 ALA H . 51104 1 463 . 1 . 1 41 41 ALA HA H 1 4.141046075 0.03939585774 . . . . . . . 41 ALA HA . 51104 1 464 . 1 . 1 41 41 ALA HB1 H 1 1.284869009 0.02742593537 . . . . . . . 41 ALA HB# . 51104 1 465 . 1 . 1 41 41 ALA HB2 H 1 1.284869009 0.02742593537 . . . . . . . 41 ALA HB# . 51104 1 466 . 1 . 1 41 41 ALA HB3 H 1 1.284869009 0.02742593537 . . . . . . . 41 ALA HB# . 51104 1 467 . 1 . 1 41 41 ALA C C 13 178.452367 0.003615878274 . . . . . . . 41 ALA C . 51104 1 468 . 1 . 1 41 41 ALA CA C 13 52.70267158 0.1596095909 . . . . . . . 41 ALA CA . 51104 1 469 . 1 . 1 41 41 ALA CB C 13 18.84823018 0.03781031492 . . . . . . . 41 ALA CB . 51104 1 470 . 1 . 1 41 41 ALA N N 15 124.285621 0.02919526292 . . . . . . . 41 ALA N . 51104 1 471 . 1 . 1 42 42 GLY H H 1 8.362303317 0.007943027943 . . . . . . . 42 GLY H . 51104 1 472 . 1 . 1 42 42 GLY HA2 H 1 3.789042583 0.005839294066 . . . . . . . 42 GLY HA2 . 51104 1 473 . 1 . 1 42 42 GLY HA3 H 1 3.789042583 0.005839294066 . . . . . . . 42 GLY HA3 . 51104 1 474 . 1 . 1 42 42 GLY C C 13 173.9627259 0.0755105837 . . . . . . . 42 GLY C . 51104 1 475 . 1 . 1 42 42 GLY CA C 13 45.06882716 0.0225803272 . . . . . . . 42 GLY CA . 51104 1 476 . 1 . 1 42 42 GLY N N 15 108.2720699 0.04862213137 . . . . . . . 42 GLY N . 51104 1 477 . 1 . 1 43 43 ALA H H 1 7.948266131 0.009495101307 . . . . . . . 43 ALA H . 51104 1 478 . 1 . 1 43 43 ALA HA H 1 4.164334193 0.02100446782 . . . . . . . 43 ALA HA . 51104 1 479 . 1 . 1 43 43 ALA HB1 H 1 1.255049199 0.02806398113 . . . . . . . 43 ALA HB# . 51104 1 480 . 1 . 1 43 43 ALA HB2 H 1 1.255049199 0.02806398113 . . . . . . . 43 ALA HB# . 51104 1 481 . 1 . 1 43 43 ALA HB3 H 1 1.255049199 0.02806398113 . . . . . . . 43 ALA HB# . 51104 1 482 . 1 . 1 43 43 ALA C C 13 177.6696182 0.01449975902 . . . . . . . 43 ALA C . 51104 1 483 . 1 . 1 43 43 ALA CA C 13 52.41964502 0.05891297 . . . . . . . 43 ALA CA . 51104 1 484 . 1 . 1 43 43 ALA CB C 13 19.1816863 0.09833693837 . . . . . . . 43 ALA CB . 51104 1 485 . 1 . 1 43 43 ALA N N 15 123.382974 0.0505033416 . . . . . . . 43 ALA N . 51104 1 486 . 1 . 1 44 44 LEU H H 1 8.162055511 0.01147492578 . . . . . . . 44 LEU H . 51104 1 487 . 1 . 1 44 44 LEU HA H 1 4.188311162 0.03680253362 . . . . . . . 44 LEU HA . 51104 1 488 . 1 . 1 44 44 LEU HB2 H 1 1.50239243 0.03532305966 . . . . . . . 44 LEU HB2 . 51104 1 489 . 1 . 1 44 44 LEU HB3 H 1 1.50239243 0.03532305966 . . . . . . . 44 LEU HB3 . 51104 1 490 . 1 . 1 44 44 LEU HG H 1 1.363178449 0.0144015976 . . . . . . . 44 LEU HG . 51104 1 491 . 1 . 1 44 44 LEU HD11 H 1 0.7967196314 0.03806729479 . . . . . . . 44 LEU HD1# . 51104 1 492 . 1 . 1 44 44 LEU HD12 H 1 0.7967196314 0.03806729479 . . . . . . . 44 LEU HD1# . 51104 1 493 . 1 . 1 44 44 LEU HD13 H 1 0.7967196314 0.03806729479 . . . . . . . 44 LEU HD1# . 51104 1 494 . 1 . 1 44 44 LEU HD21 H 1 0.7413795656 0.03816957701 . . . . . . . 44 LEU HD2# . 51104 1 495 . 1 . 1 44 44 LEU HD22 H 1 0.7413795656 0.03816957701 . . . . . . . 44 LEU HD2# . 51104 1 496 . 1 . 1 44 44 LEU HD23 H 1 0.7413795656 0.03816957701 . . . . . . . 44 LEU HD2# . 51104 1 497 . 1 . 1 44 44 LEU C C 13 177.3443814 0.002205950738 . . . . . . . 44 LEU C . 51104 1 498 . 1 . 1 44 44 LEU CA C 13 54.99776862 0.05065107704 . . . . . . . 44 LEU CA . 51104 1 499 . 1 . 1 44 44 LEU CB C 13 42.15286598 0.1025763295 . . . . . . . 44 LEU CB . 51104 1 500 . 1 . 1 44 44 LEU CG C 13 27.04158806 0.1223857212 . . . . . . . 44 LEU CG . 51104 1 501 . 1 . 1 44 44 LEU CD1 C 13 24.86829778 0.04407280407 . . . . . . . 44 LEU CD1 . 51104 1 502 . 1 . 1 44 44 LEU CD2 C 13 23.18399372 0.05650572998 . . . . . . . 44 LEU CD2 . 51104 1 503 . 1 . 1 44 44 LEU N N 15 120.9641241 0.0286336891 . . . . . . . 44 LEU N . 51104 1 504 . 1 . 1 45 45 GLU H H 1 8.22974143 0.008941533052 . . . . . . . 45 GLU H . 51104 1 505 . 1 . 1 45 45 GLU HA H 1 4.052953665 0.02177599682 . . . . . . . 45 GLU HA . 51104 1 506 . 1 . 1 45 45 GLU HB2 H 1 1.745104223 0.03215826306 . . . . . . . 45 GLU HB2 . 51104 1 507 . 1 . 1 45 45 GLU HB3 H 1 1.817653504 0.03860399741 . . . . . . . 45 GLU HB3 . 51104 1 508 . 1 . 1 45 45 GLU HG2 H 1 2.019484898 0.03711774154 . . . . . . . 45 GLU HG2 . 51104 1 509 . 1 . 1 45 45 GLU HG3 H 1 2.103354537 0.04484368865 . . . . . . . 45 GLU HG3 . 51104 1 510 . 1 . 1 45 45 GLU C C 13 176.0362367 0 . . . . . . . 45 GLU C . 51104 1 511 . 1 . 1 45 45 GLU CA C 13 56.56226387 0.06262017668 . . . . . . . 45 GLU CA . 51104 1 512 . 1 . 1 45 45 GLU CB C 13 30.08272139 0.03252470415 . . . . . . . 45 GLU CB . 51104 1 513 . 1 . 1 45 45 GLU CG C 13 36.34294468 0.05641437294 . . . . . . . 45 GLU CG . 51104 1 514 . 1 . 1 45 45 GLU N N 15 121.1011151 0.04767058777 . . . . . . . 45 GLU N . 51104 1 stop_ save_