data_30826 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30826 _Entry.Title ; NMR solution structure of Nak1 from the Necator americanus hookworm ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-12-17 _Entry.Accession_date 2020-12-17 _Entry.Last_release_date 2021-01-08 _Entry.Original_release_date 2021-01-08 _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 NMR' _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 T. Smallwood T. B. . . 30826 2 K. Rosengren K. J. . . 30826 3 R. Clark R. J. . . 30826 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'IMMUNE SYSTEM' . 30826 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30826 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 117 30826 '15N chemical shifts' 41 30826 '1H chemical shifts' 255 30826 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 . . 2021-10-22 . original BMRB . 30826 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7L2G 'BMRB Entry Tracking System' 30826 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30826 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34051231 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Synthetic hookworm-derived peptides are potent modulators of primary human immune cell function that protect against experimental colitis in vivo ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 297 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1083-351X _Citation.Journal_CSD 0353 _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 100834 _Citation.Page_last 100834 _Citation.Year 2021 _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 Taylor Smallwood T. B. . . 30826 1 2 Severine Navarro S. . . . 30826 1 3 Ben Cristofori-Armstrong B. . . . 30826 1 4 Thomas Watkins T. S. . . 30826 1 5 Katie Tungatt K. . . . 30826 1 6 Rachael Ryan . . . . 30826 1 7 Oscar Haigh O. L. . . 30826 1 8 Viviana Lutzky V. P. . . 30826 1 9 Jason Mulvenna J. P. . . 30826 1 10 'K Johan' Rosengren K. J. . . 30826 1 11 Alex Loukas A. . . . 30826 1 12 John Miles J. J. . . 30826 1 13 Richard Clark R. J. . . 30826 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30826 _Assembly.ID 1 _Assembly.Name 'ShTK domain protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30826 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 disulfide single . 1 . 1 CYS 1 1 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . . . 30826 1 2 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . . . 30826 1 3 disulfide single . 1 . 1 CYS 19 19 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . . . 30826 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30826 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CRDRIPQNVCEQMKKNGKCG DPRMSTIAELQCPKTCGKCX ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 40 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4377.214 _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 . CYS . 30826 1 2 . ARG . 30826 1 3 . ASP . 30826 1 4 . ARG . 30826 1 5 . ILE . 30826 1 6 . PRO . 30826 1 7 . GLN . 30826 1 8 . ASN . 30826 1 9 . VAL . 30826 1 10 . CYS . 30826 1 11 . GLU . 30826 1 12 . GLN . 30826 1 13 . MET . 30826 1 14 . LYS . 30826 1 15 . LYS . 30826 1 16 . ASN . 30826 1 17 . GLY . 30826 1 18 . LYS . 30826 1 19 . CYS . 30826 1 20 . GLY . 30826 1 21 . ASP . 30826 1 22 . PRO . 30826 1 23 . ARG . 30826 1 24 . MET . 30826 1 25 . SER . 30826 1 26 . THR . 30826 1 27 . ILE . 30826 1 28 . ALA . 30826 1 29 . GLU . 30826 1 30 . LEU . 30826 1 31 . GLN . 30826 1 32 . CYS . 30826 1 33 . PRO . 30826 1 34 . LYS . 30826 1 35 . THR . 30826 1 36 . CYS . 30826 1 37 . GLY . 30826 1 38 . LYS . 30826 1 39 . CYS . 30826 1 40 . NH2 . 30826 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 . CYS 1 1 30826 1 . ARG 2 2 30826 1 . ASP 3 3 30826 1 . ARG 4 4 30826 1 . ILE 5 5 30826 1 . PRO 6 6 30826 1 . GLN 7 7 30826 1 . ASN 8 8 30826 1 . VAL 9 9 30826 1 . CYS 10 10 30826 1 . GLU 11 11 30826 1 . GLN 12 12 30826 1 . MET 13 13 30826 1 . LYS 14 14 30826 1 . LYS 15 15 30826 1 . ASN 16 16 30826 1 . GLY 17 17 30826 1 . LYS 18 18 30826 1 . CYS 19 19 30826 1 . GLY 20 20 30826 1 . ASP 21 21 30826 1 . PRO 22 22 30826 1 . ARG 23 23 30826 1 . MET 24 24 30826 1 . SER 25 25 30826 1 . THR 26 26 30826 1 . ILE 27 27 30826 1 . ALA 28 28 30826 1 . GLU 29 29 30826 1 . LEU 30 30 30826 1 . GLN 31 31 30826 1 . CYS 32 32 30826 1 . PRO 33 33 30826 1 . LYS 34 34 30826 1 . THR 35 35 30826 1 . CYS 36 36 30826 1 . GLY 37 37 30826 1 . LYS 38 38 30826 1 . CYS 39 39 30826 1 . NH2 40 40 30826 1 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 30826 _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 . 51031 organism . 'Necator americanus' 'Human hookworm' . . Eukaryota Metazoa Necator americanus . . . . . . . . . . . . . 30826 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 30826 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30826 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30826 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 30826 NH2 N SMILES ACDLabs 10.04 30826 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30826 NH2 [NH2] SMILES CACTVS 3.341 30826 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30826 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30826 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30826 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 30826 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30826 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30826 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30826 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30826 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 no N 1 . 30826 NH2 2 . SING N HN2 no N 2 . 30826 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30826 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mg/mL Nak1, 90% H2O/10% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 Nak1 'natural abundance' . . 1 $entity_1 . . 1 . . mg/mL . . . . 30826 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 30826 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . mM 30826 1 pH 3.5 . pH 30826 1 pressure 1 . atm 30826 1 temperature 298 . K 30826 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30826 _Software.ID 1 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 30826 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30826 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30826 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 30826 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30826 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30826 _Software.ID 3 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30826 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30826 3 'peak picking' . 30826 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30826 _Software.ID 4 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 30826 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 30826 4 processing . 30826 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30826 _Software.ID 5 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30826 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 30826 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30826 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _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 30826 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 600 . . . 30826 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 30826 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30826 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30826 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30826 1 4 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30826 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30826 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 30826 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 0.000 internal indirect 0.251449530 . . . . . 30826 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30826 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 30826 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 30826 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' . . . 30826 1 2 '2D 1H-1H TOCSY' . . . 30826 1 3 '2D 1H-13C HSQC' . . . 30826 1 4 '2D DQF-COSY' . . . 30826 1 5 '2D 1H-15N HSQC' . . . 30826 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 CYS HA H 1 4.423 0.000 . . . . . A A 1 CYS HA . 30826 1 2 . 1 . 1 1 1 CYS HB2 H 1 3.354 0.000 . . . . . A A 1 CYS HB2 . 30826 1 3 . 1 . 1 1 1 CYS HB3 H 1 3.247 0.000 . . . . . A A 1 CYS HB3 . 30826 1 4 . 1 . 1 1 1 CYS CB C 13 38.147 0.000 . . . . . A A 1 CYS CB . 30826 1 5 . 1 . 1 2 2 ARG H H 1 8.480 0.000 . . . . . A A 2 ARG H . 30826 1 6 . 1 . 1 2 2 ARG HA H 1 4.683 0.000 . . . . . A A 2 ARG HA . 30826 1 7 . 1 . 1 2 2 ARG HB2 H 1 1.943 0.000 . . . . . A A 2 ARG HB2 . 30826 1 8 . 1 . 1 2 2 ARG HB3 H 1 1.797 0.000 . . . . . A A 2 ARG HB3 . 30826 1 9 . 1 . 1 2 2 ARG HG2 H 1 1.663 0.000 . . . . . A A 2 ARG HG2 . 30826 1 10 . 1 . 1 2 2 ARG HG3 H 1 1.439 0.000 . . . . . A A 2 ARG HG3 . 30826 1 11 . 1 . 1 2 2 ARG HD2 H 1 3.194 0.000 . . . . . A A 2 ARG HD2 . 30826 1 12 . 1 . 1 2 2 ARG HD3 H 1 3.194 0.000 . . . . . A A 2 ARG HD3 . 30826 1 13 . 1 . 1 2 2 ARG HE H 1 7.155 0.000 . . . . . A A 2 ARG HE . 30826 1 14 . 1 . 1 2 2 ARG CA C 13 55.032 0.000 . . . . . A A 2 ARG CA . 30826 1 15 . 1 . 1 2 2 ARG CB C 13 33.095 0.000 . . . . . A A 2 ARG CB . 30826 1 16 . 1 . 1 2 2 ARG CG C 13 25.943 0.000 . . . . . A A 2 ARG CG . 30826 1 17 . 1 . 1 2 2 ARG CD C 13 43.307 0.000 . . . . . A A 2 ARG CD . 30826 1 18 . 1 . 1 2 2 ARG NE N 15 124.609 0.000 . . . . . A A 2 ARG NE . 30826 1 19 . 1 . 1 3 3 ASP H H 1 8.807 0.000 . . . . . A A 3 ASP H . 30826 1 20 . 1 . 1 3 3 ASP HA H 1 4.882 0.000 . . . . . A A 3 ASP HA . 30826 1 21 . 1 . 1 3 3 ASP HB2 H 1 3.285 0.000 . . . . . A A 3 ASP HB2 . 30826 1 22 . 1 . 1 3 3 ASP HB3 H 1 2.706 0.000 . . . . . A A 3 ASP HB3 . 30826 1 23 . 1 . 1 3 3 ASP CA C 13 52.718 0.000 . . . . . A A 3 ASP CA . 30826 1 24 . 1 . 1 3 3 ASP CB C 13 41.756 0.000 . . . . . A A 3 ASP CB . 30826 1 25 . 1 . 1 3 3 ASP N N 15 121.579 0.000 . . . . . A A 3 ASP N . 30826 1 26 . 1 . 1 4 4 ARG H H 1 8.854 0.000 . . . . . A A 4 ARG H . 30826 1 27 . 1 . 1 4 4 ARG HA H 1 4.456 0.000 . . . . . A A 4 ARG HA . 30826 1 28 . 1 . 1 4 4 ARG HB2 H 1 2.158 0.000 . . . . . A A 4 ARG HB2 . 30826 1 29 . 1 . 1 4 4 ARG HB3 H 1 1.993 0.000 . . . . . A A 4 ARG HB3 . 30826 1 30 . 1 . 1 4 4 ARG HG2 H 1 1.859 0.000 . . . . . A A 4 ARG HG2 . 30826 1 31 . 1 . 1 4 4 ARG HG3 H 1 1.674 0.000 . . . . . A A 4 ARG HG3 . 30826 1 32 . 1 . 1 4 4 ARG HD2 H 1 3.291 0.000 . . . . . A A 4 ARG HD2 . 30826 1 33 . 1 . 1 4 4 ARG HD3 H 1 3.291 0.000 . . . . . A A 4 ARG HD3 . 30826 1 34 . 1 . 1 4 4 ARG HE H 1 7.212 0.000 . . . . . A A 4 ARG HE . 30826 1 35 . 1 . 1 4 4 ARG CA C 13 57.024 0.000 . . . . . A A 4 ARG CA . 30826 1 36 . 1 . 1 4 4 ARG CB C 13 31.934 0.000 . . . . . A A 4 ARG CB . 30826 1 37 . 1 . 1 4 4 ARG CG C 13 28.262 0.000 . . . . . A A 4 ARG CG . 30826 1 38 . 1 . 1 4 4 ARG CD C 13 43.093 0.000 . . . . . A A 4 ARG CD . 30826 1 39 . 1 . 1 4 4 ARG N N 15 119.673 0.000 . . . . . A A 4 ARG N . 30826 1 40 . 1 . 1 4 4 ARG NE N 15 124.710 0.000 . . . . . A A 4 ARG NE . 30826 1 41 . 1 . 1 5 5 ILE H H 1 7.191 0.000 . . . . . A A 5 ILE H . 30826 1 42 . 1 . 1 5 5 ILE HA H 1 4.724 0.000 . . . . . A A 5 ILE HA . 30826 1 43 . 1 . 1 5 5 ILE HB H 1 2.237 0.000 . . . . . A A 5 ILE HB . 30826 1 44 . 1 . 1 5 5 ILE HG12 H 1 1.466 0.000 . . . . . A A 5 ILE HG12 . 30826 1 45 . 1 . 1 5 5 ILE HG13 H 1 0.858 0.000 . . . . . A A 5 ILE HG13 . 30826 1 46 . 1 . 1 5 5 ILE HG21 H 1 0.910 0.000 . . . . . A A 5 ILE HG21 . 30826 1 47 . 1 . 1 5 5 ILE HG22 H 1 0.910 0.000 . . . . . A A 5 ILE HG22 . 30826 1 48 . 1 . 1 5 5 ILE HG23 H 1 0.910 0.000 . . . . . A A 5 ILE HG23 . 30826 1 49 . 1 . 1 5 5 ILE HD11 H 1 0.733 0.000 . . . . . A A 5 ILE HD11 . 30826 1 50 . 1 . 1 5 5 ILE HD12 H 1 0.733 0.000 . . . . . A A 5 ILE HD12 . 30826 1 51 . 1 . 1 5 5 ILE HD13 H 1 0.733 0.000 . . . . . A A 5 ILE HD13 . 30826 1 52 . 1 . 1 5 5 ILE CA C 13 52.868 0.000 . . . . . A A 5 ILE CA . 30826 1 53 . 1 . 1 5 5 ILE CB C 13 37.676 0.000 . . . . . A A 5 ILE CB . 30826 1 54 . 1 . 1 5 5 ILE CG1 C 13 25.647 0.000 . . . . . A A 5 ILE CG1 . 30826 1 55 . 1 . 1 5 5 ILE CG2 C 13 17.453 0.000 . . . . . A A 5 ILE CG2 . 30826 1 56 . 1 . 1 5 5 ILE CD1 C 13 14.031 0.000 . . . . . A A 5 ILE CD1 . 30826 1 57 . 1 . 1 5 5 ILE N N 15 114.549 0.000 . . . . . A A 5 ILE N . 30826 1 58 . 1 . 1 6 6 PRO HA H 1 4.275 0.000 . . . . . A A 6 PRO HA . 30826 1 59 . 1 . 1 6 6 PRO HB2 H 1 2.491 0.000 . . . . . A A 6 PRO HB2 . 30826 1 60 . 1 . 1 6 6 PRO HB3 H 1 1.914 0.000 . . . . . A A 6 PRO HB3 . 30826 1 61 . 1 . 1 6 6 PRO HG2 H 1 2.186 0.000 . . . . . A A 6 PRO HG2 . 30826 1 62 . 1 . 1 6 6 PRO HG3 H 1 1.993 0.000 . . . . . A A 6 PRO HG3 . 30826 1 63 . 1 . 1 6 6 PRO HD2 H 1 3.862 0.000 . . . . . A A 6 PRO HD2 . 30826 1 64 . 1 . 1 6 6 PRO HD3 H 1 3.522 0.000 . . . . . A A 6 PRO HD3 . 30826 1 65 . 1 . 1 6 6 PRO CA C 13 64.149 0.000 . . . . . A A 6 PRO CA . 30826 1 66 . 1 . 1 6 6 PRO CB C 13 32.500 0.000 . . . . . A A 6 PRO CB . 30826 1 67 . 1 . 1 6 6 PRO CG C 13 28.170 0.000 . . . . . A A 6 PRO CG . 30826 1 68 . 1 . 1 6 6 PRO CD C 13 51.253 0.010 . . . . . A A 6 PRO CD . 30826 1 69 . 1 . 1 7 7 GLN H H 1 8.739 0.000 . . . . . A A 7 GLN H . 30826 1 70 . 1 . 1 7 7 GLN HA H 1 3.898 0.000 . . . . . A A 7 GLN HA . 30826 1 71 . 1 . 1 7 7 GLN HB2 H 1 2.260 0.000 . . . . . A A 7 GLN HB2 . 30826 1 72 . 1 . 1 7 7 GLN HB3 H 1 2.091 0.000 . . . . . A A 7 GLN HB3 . 30826 1 73 . 1 . 1 7 7 GLN HG2 H 1 2.476 0.000 . . . . . A A 7 GLN HG2 . 30826 1 74 . 1 . 1 7 7 GLN HG3 H 1 2.395 0.000 . . . . . A A 7 GLN HG3 . 30826 1 75 . 1 . 1 7 7 GLN HE21 H 1 7.638 0.000 . . . . . A A 7 GLN HE21 . 30826 1 76 . 1 . 1 7 7 GLN HE22 H 1 6.920 0.000 . . . . . A A 7 GLN HE22 . 30826 1 77 . 1 . 1 7 7 GLN CA C 13 59.767 0.000 . . . . . A A 7 GLN CA . 30826 1 78 . 1 . 1 7 7 GLN CB C 13 28.593 0.007 . . . . . A A 7 GLN CB . 30826 1 79 . 1 . 1 7 7 GLN CG C 13 33.721 0.000 . . . . . A A 7 GLN CG . 30826 1 80 . 1 . 1 7 7 GLN N N 15 124.523 0.000 . . . . . A A 7 GLN N . 30826 1 81 . 1 . 1 7 7 GLN NE2 N 15 112.155 0.000 . . . . . A A 7 GLN NE2 . 30826 1 82 . 1 . 1 8 8 ASN H H 1 8.915 0.000 . . . . . A A 8 ASN H . 30826 1 83 . 1 . 1 8 8 ASN HA H 1 4.434 0.000 . . . . . A A 8 ASN HA . 30826 1 84 . 1 . 1 8 8 ASN HB2 H 1 2.811 0.000 . . . . . A A 8 ASN HB2 . 30826 1 85 . 1 . 1 8 8 ASN HB3 H 1 2.811 0.000 . . . . . A A 8 ASN HB3 . 30826 1 86 . 1 . 1 8 8 ASN HD21 H 1 7.685 0.000 . . . . . A A 8 ASN HD21 . 30826 1 87 . 1 . 1 8 8 ASN HD22 H 1 6.901 0.000 . . . . . A A 8 ASN HD22 . 30826 1 88 . 1 . 1 8 8 ASN CA C 13 55.528 0.000 . . . . . A A 8 ASN CA . 30826 1 89 . 1 . 1 8 8 ASN CB C 13 36.672 0.000 . . . . . A A 8 ASN CB . 30826 1 90 . 1 . 1 8 8 ASN N N 15 114.518 0.000 . . . . . A A 8 ASN N . 30826 1 91 . 1 . 1 8 8 ASN ND2 N 15 113.428 0.000 . . . . . A A 8 ASN ND2 . 30826 1 92 . 1 . 1 9 9 VAL H H 1 7.390 0.000 . . . . . A A 9 VAL H . 30826 1 93 . 1 . 1 9 9 VAL HA H 1 3.773 0.000 . . . . . A A 9 VAL HA . 30826 1 94 . 1 . 1 9 9 VAL HB H 1 2.177 0.000 . . . . . A A 9 VAL HB . 30826 1 95 . 1 . 1 9 9 VAL HG11 H 1 0.958 0.000 . . . . . A A 9 VAL HG11 . 30826 1 96 . 1 . 1 9 9 VAL HG12 H 1 0.958 0.000 . . . . . A A 9 VAL HG12 . 30826 1 97 . 1 . 1 9 9 VAL HG13 H 1 0.958 0.000 . . . . . A A 9 VAL HG13 . 30826 1 98 . 1 . 1 9 9 VAL HG21 H 1 1.001 0.000 . . . . . A A 9 VAL HG21 . 30826 1 99 . 1 . 1 9 9 VAL HG22 H 1 1.001 0.000 . . . . . A A 9 VAL HG22 . 30826 1 100 . 1 . 1 9 9 VAL HG23 H 1 1.001 0.000 . . . . . A A 9 VAL HG23 . 30826 1 101 . 1 . 1 9 9 VAL CA C 13 65.798 0.000 . . . . . A A 9 VAL CA . 30826 1 102 . 1 . 1 9 9 VAL CB C 13 31.257 0.000 . . . . . A A 9 VAL CB . 30826 1 103 . 1 . 1 9 9 VAL CG1 C 13 22.050 0.000 . . . . . A A 9 VAL CG1 . 30826 1 104 . 1 . 1 9 9 VAL CG2 C 13 21.641 0.000 . . . . . A A 9 VAL CG2 . 30826 1 105 . 1 . 1 9 9 VAL N N 15 122.634 0.000 . . . . . A A 9 VAL N . 30826 1 106 . 1 . 1 10 10 CYS H H 1 7.664 0.000 . . . . . A A 10 CYS H . 30826 1 107 . 1 . 1 10 10 CYS HA H 1 4.571 0.000 . . . . . A A 10 CYS HA . 30826 1 108 . 1 . 1 10 10 CYS HB2 H 1 3.031 0.000 . . . . . A A 10 CYS HB2 . 30826 1 109 . 1 . 1 10 10 CYS HB3 H 1 2.717 0.000 . . . . . A A 10 CYS HB3 . 30826 1 110 . 1 . 1 10 10 CYS CA C 13 57.419 0.000 . . . . . A A 10 CYS CA . 30826 1 111 . 1 . 1 10 10 CYS CB C 13 37.378 0.000 . . . . . A A 10 CYS CB . 30826 1 112 . 1 . 1 10 10 CYS N N 15 118.759 0.000 . . . . . A A 10 CYS N . 30826 1 113 . 1 . 1 11 11 GLU H H 1 9.108 0.000 . . . . . A A 11 GLU H . 30826 1 114 . 1 . 1 11 11 GLU HA H 1 3.913 0.000 . . . . . A A 11 GLU HA . 30826 1 115 . 1 . 1 11 11 GLU HB2 H 1 2.184 0.000 . . . . . A A 11 GLU HB2 . 30826 1 116 . 1 . 1 11 11 GLU HB3 H 1 2.073 0.000 . . . . . A A 11 GLU HB3 . 30826 1 117 . 1 . 1 11 11 GLU HG2 H 1 2.506 0.000 . . . . . A A 11 GLU HG2 . 30826 1 118 . 1 . 1 11 11 GLU HG3 H 1 2.436 0.000 . . . . . A A 11 GLU HG3 . 30826 1 119 . 1 . 1 11 11 GLU CA C 13 59.306 0.000 . . . . . A A 11 GLU CA . 30826 1 120 . 1 . 1 11 11 GLU CB C 13 28.194 0.000 . . . . . A A 11 GLU CB . 30826 1 121 . 1 . 1 11 11 GLU CG C 13 34.893 0.000 . . . . . A A 11 GLU CG . 30826 1 122 . 1 . 1 11 11 GLU N N 15 120.009 0.000 . . . . . A A 11 GLU N . 30826 1 123 . 1 . 1 12 12 GLN H H 1 7.553 0.000 . . . . . A A 12 GLN H . 30826 1 124 . 1 . 1 12 12 GLN HA H 1 4.054 0.000 . . . . . A A 12 GLN HA . 30826 1 125 . 1 . 1 12 12 GLN HB2 H 1 2.261 0.000 . . . . . A A 12 GLN HB2 . 30826 1 126 . 1 . 1 12 12 GLN HB3 H 1 2.261 0.000 . . . . . A A 12 GLN HB3 . 30826 1 127 . 1 . 1 12 12 GLN HG2 H 1 2.516 0.000 . . . . . A A 12 GLN HG2 . 30826 1 128 . 1 . 1 12 12 GLN HG3 H 1 2.426 0.000 . . . . . A A 12 GLN HG3 . 30826 1 129 . 1 . 1 12 12 GLN HE21 H 1 7.388 0.000 . . . . . A A 12 GLN HE21 . 30826 1 130 . 1 . 1 12 12 GLN HE22 H 1 6.932 0.000 . . . . . A A 12 GLN HE22 . 30826 1 131 . 1 . 1 12 12 GLN CA C 13 58.783 0.000 . . . . . A A 12 GLN CA . 30826 1 132 . 1 . 1 12 12 GLN CB C 13 28.011 0.000 . . . . . A A 12 GLN CB . 30826 1 133 . 1 . 1 12 12 GLN CG C 13 33.727 0.000 . . . . . A A 12 GLN CG . 30826 1 134 . 1 . 1 12 12 GLN N N 15 120.106 0.000 . . . . . A A 12 GLN N . 30826 1 135 . 1 . 1 12 12 GLN NE2 N 15 112.010 0.000 . . . . . A A 12 GLN NE2 . 30826 1 136 . 1 . 1 13 13 MET H H 1 8.006 0.000 . . . . . A A 13 MET H . 30826 1 137 . 1 . 1 13 13 MET HA H 1 4.094 0.000 . . . . . A A 13 MET HA . 30826 1 138 . 1 . 1 13 13 MET HB2 H 1 2.392 0.000 . . . . . A A 13 MET HB2 . 30826 1 139 . 1 . 1 13 13 MET HB3 H 1 2.392 0.000 . . . . . A A 13 MET HB3 . 30826 1 140 . 1 . 1 13 13 MET HG2 H 1 2.669 0.000 . . . . . A A 13 MET HG2 . 30826 1 141 . 1 . 1 13 13 MET HG3 H 1 2.526 0.000 . . . . . A A 13 MET HG3 . 30826 1 142 . 1 . 1 13 13 MET HE1 H 1 1.974 0.000 . . . . . A A 13 MET HE1 . 30826 1 143 . 1 . 1 13 13 MET HE2 H 1 1.974 0.000 . . . . . A A 13 MET HE2 . 30826 1 144 . 1 . 1 13 13 MET HE3 H 1 1.974 0.000 . . . . . A A 13 MET HE3 . 30826 1 145 . 1 . 1 13 13 MET CA C 13 59.340 0.000 . . . . . A A 13 MET CA . 30826 1 146 . 1 . 1 13 13 MET CB C 13 32.420 0.000 . . . . . A A 13 MET CB . 30826 1 147 . 1 . 1 13 13 MET CG C 13 32.563 0.000 . . . . . A A 13 MET CG . 30826 1 148 . 1 . 1 13 13 MET CE C 13 17.329 0.000 . . . . . A A 13 MET CE . 30826 1 149 . 1 . 1 13 13 MET N N 15 119.210 0.000 . . . . . A A 13 MET N . 30826 1 150 . 1 . 1 14 14 LYS H H 1 8.314 0.000 . . . . . A A 14 LYS H . 30826 1 151 . 1 . 1 14 14 LYS HA H 1 4.133 0.000 . . . . . A A 14 LYS HA . 30826 1 152 . 1 . 1 14 14 LYS HB2 H 1 1.995 0.000 . . . . . A A 14 LYS HB2 . 30826 1 153 . 1 . 1 14 14 LYS HB3 H 1 1.995 0.000 . . . . . A A 14 LYS HB3 . 30826 1 154 . 1 . 1 14 14 LYS HG2 H 1 1.408 0.000 . . . . . A A 14 LYS HG2 . 30826 1 155 . 1 . 1 14 14 LYS HG3 H 1 1.355 0.000 . . . . . A A 14 LYS HG3 . 30826 1 156 . 1 . 1 14 14 LYS CA C 13 58.884 0.000 . . . . . A A 14 LYS CA . 30826 1 157 . 1 . 1 14 14 LYS CB C 13 32.894 0.000 . . . . . A A 14 LYS CB . 30826 1 158 . 1 . 1 14 14 LYS CG C 13 24.868 0.014 . . . . . A A 14 LYS CG . 30826 1 159 . 1 . 1 14 14 LYS N N 15 120.285 0.000 . . . . . A A 14 LYS N . 30826 1 160 . 1 . 1 15 15 LYS H H 1 8.402 0.000 . . . . . A A 15 LYS H . 30826 1 161 . 1 . 1 15 15 LYS HA H 1 4.077 0.000 . . . . . A A 15 LYS HA . 30826 1 162 . 1 . 1 15 15 LYS HB2 H 1 1.955 0.000 . . . . . A A 15 LYS HB2 . 30826 1 163 . 1 . 1 15 15 LYS HB3 H 1 1.955 0.000 . . . . . A A 15 LYS HB3 . 30826 1 164 . 1 . 1 15 15 LYS HG2 H 1 1.589 0.000 . . . . . A A 15 LYS HG2 . 30826 1 165 . 1 . 1 15 15 LYS HG3 H 1 1.499 0.000 . . . . . A A 15 LYS HG3 . 30826 1 166 . 1 . 1 15 15 LYS HD2 H 1 1.705 0.000 . . . . . A A 15 LYS HD2 . 30826 1 167 . 1 . 1 15 15 LYS HD3 H 1 1.705 0.000 . . . . . A A 15 LYS HD3 . 30826 1 168 . 1 . 1 15 15 LYS CA C 13 59.000 0.000 . . . . . A A 15 LYS CA . 30826 1 169 . 1 . 1 15 15 LYS CB C 13 32.109 0.000 . . . . . A A 15 LYS CB . 30826 1 170 . 1 . 1 15 15 LYS CG C 13 25.027 0.003 . . . . . A A 15 LYS CG . 30826 1 171 . 1 . 1 15 15 LYS CD C 13 29.396 0.000 . . . . . A A 15 LYS CD . 30826 1 172 . 1 . 1 15 15 LYS N N 15 122.186 0.000 . . . . . A A 15 LYS N . 30826 1 173 . 1 . 1 16 16 ASN H H 1 7.829 0.000 . . . . . A A 16 ASN H . 30826 1 174 . 1 . 1 16 16 ASN HA H 1 4.863 0.000 . . . . . A A 16 ASN HA . 30826 1 175 . 1 . 1 16 16 ASN HB2 H 1 3.081 0.000 . . . . . A A 16 ASN HB2 . 30826 1 176 . 1 . 1 16 16 ASN HB3 H 1 2.817 0.000 . . . . . A A 16 ASN HB3 . 30826 1 177 . 1 . 1 16 16 ASN HD21 H 1 7.547 0.000 . . . . . A A 16 ASN HD21 . 30826 1 178 . 1 . 1 16 16 ASN HD22 H 1 6.990 0.000 . . . . . A A 16 ASN HD22 . 30826 1 179 . 1 . 1 16 16 ASN CA C 13 52.852 0.000 . . . . . A A 16 ASN CA . 30826 1 180 . 1 . 1 16 16 ASN CB C 13 38.677 0.000 . . . . . A A 16 ASN CB . 30826 1 181 . 1 . 1 16 16 ASN N N 15 114.651 0.000 . . . . . A A 16 ASN N . 30826 1 182 . 1 . 1 16 16 ASN ND2 N 15 111.366 0.000 . . . . . A A 16 ASN ND2 . 30826 1 183 . 1 . 1 17 17 GLY H H 1 7.815 0.000 . . . . . A A 17 GLY H . 30826 1 184 . 1 . 1 17 17 GLY HA2 H 1 4.011 0.000 . . . . . A A 17 GLY HA2 . 30826 1 185 . 1 . 1 17 17 GLY HA3 H 1 4.228 0.000 . . . . . A A 17 GLY HA3 . 30826 1 186 . 1 . 1 17 17 GLY CA C 13 46.402 0.000 . . . . . A A 17 GLY CA . 30826 1 187 . 1 . 1 17 17 GLY N N 15 106.725 0.000 . . . . . A A 17 GLY N . 30826 1 188 . 1 . 1 18 18 LYS H H 1 8.276 0.000 . . . . . A A 18 LYS H . 30826 1 189 . 1 . 1 18 18 LYS HA H 1 4.210 0.000 . . . . . A A 18 LYS HA . 30826 1 190 . 1 . 1 18 18 LYS HB2 H 1 1.947 0.000 . . . . . A A 18 LYS HB2 . 30826 1 191 . 1 . 1 18 18 LYS HB3 H 1 1.737 0.000 . . . . . A A 18 LYS HB3 . 30826 1 192 . 1 . 1 18 18 LYS HG2 H 1 1.430 0.000 . . . . . A A 18 LYS HG2 . 30826 1 193 . 1 . 1 18 18 LYS HG3 H 1 1.430 0.000 . . . . . A A 18 LYS HG3 . 30826 1 194 . 1 . 1 18 18 LYS HD2 H 1 1.611 0.000 . . . . . A A 18 LYS HD2 . 30826 1 195 . 1 . 1 18 18 LYS HD3 H 1 1.611 0.000 . . . . . A A 18 LYS HD3 . 30826 1 196 . 1 . 1 18 18 LYS CA C 13 56.758 0.000 . . . . . A A 18 LYS CA . 30826 1 197 . 1 . 1 18 18 LYS CB C 13 32.274 0.000 . . . . . A A 18 LYS CB . 30826 1 198 . 1 . 1 18 18 LYS CG C 13 24.854 0.000 . . . . . A A 18 LYS CG . 30826 1 199 . 1 . 1 18 18 LYS CD C 13 29.588 0.000 . . . . . A A 18 LYS CD . 30826 1 200 . 1 . 1 18 18 LYS N N 15 116.456 0.000 . . . . . A A 18 LYS N . 30826 1 201 . 1 . 1 19 19 CYS H H 1 8.354 0.000 . . . . . A A 19 CYS H . 30826 1 202 . 1 . 1 19 19 CYS HA H 1 4.293 0.000 . . . . . A A 19 CYS HA . 30826 1 203 . 1 . 1 19 19 CYS HB2 H 1 3.070 0.000 . . . . . A A 19 CYS HB2 . 30826 1 204 . 1 . 1 19 19 CYS HB3 H 1 3.070 0.000 . . . . . A A 19 CYS HB3 . 30826 1 205 . 1 . 1 19 19 CYS CA C 13 56.156 0.000 . . . . . A A 19 CYS CA . 30826 1 206 . 1 . 1 19 19 CYS CB C 13 34.939 0.000 . . . . . A A 19 CYS CB . 30826 1 207 . 1 . 1 19 19 CYS N N 15 114.234 0.000 . . . . . A A 19 CYS N . 30826 1 208 . 1 . 1 20 20 GLY H H 1 7.485 0.000 . . . . . A A 20 GLY H . 30826 1 209 . 1 . 1 20 20 GLY HA2 H 1 3.641 0.000 . . . . . A A 20 GLY HA2 . 30826 1 210 . 1 . 1 20 20 GLY HA3 H 1 4.251 0.000 . . . . . A A 20 GLY HA3 . 30826 1 211 . 1 . 1 20 20 GLY CA C 13 44.564 0.000 . . . . . A A 20 GLY CA . 30826 1 212 . 1 . 1 20 20 GLY N N 15 104.125 0.000 . . . . . A A 20 GLY N . 30826 1 213 . 1 . 1 21 21 ASP H H 1 7.159 0.000 . . . . . A A 21 ASP H . 30826 1 214 . 1 . 1 21 21 ASP HA H 1 4.907 0.000 . . . . . A A 21 ASP HA . 30826 1 215 . 1 . 1 21 21 ASP HB2 H 1 2.817 0.000 . . . . . A A 21 ASP HB2 . 30826 1 216 . 1 . 1 21 21 ASP HB3 H 1 2.707 0.000 . . . . . A A 21 ASP HB3 . 30826 1 217 . 1 . 1 21 21 ASP CA C 13 51.255 0.000 . . . . . A A 21 ASP CA . 30826 1 218 . 1 . 1 21 21 ASP CB C 13 42.420 0.000 . . . . . A A 21 ASP CB . 30826 1 219 . 1 . 1 21 21 ASP N N 15 121.894 0.000 . . . . . A A 21 ASP N . 30826 1 220 . 1 . 1 22 22 PRO HA H 1 4.390 0.000 . . . . . A A 22 PRO HA . 30826 1 221 . 1 . 1 22 22 PRO HB2 H 1 2.394 0.000 . . . . . A A 22 PRO HB2 . 30826 1 222 . 1 . 1 22 22 PRO HB3 H 1 2.038 0.000 . . . . . A A 22 PRO HB3 . 30826 1 223 . 1 . 1 22 22 PRO HG2 H 1 2.082 0.000 . . . . . A A 22 PRO HG2 . 30826 1 224 . 1 . 1 22 22 PRO HG3 H 1 2.082 0.000 . . . . . A A 22 PRO HG3 . 30826 1 225 . 1 . 1 22 22 PRO HD2 H 1 4.092 0.000 . . . . . A A 22 PRO HD2 . 30826 1 226 . 1 . 1 22 22 PRO HD3 H 1 3.962 0.000 . . . . . A A 22 PRO HD3 . 30826 1 227 . 1 . 1 22 22 PRO CA C 13 64.802 0.000 . . . . . A A 22 PRO CA . 30826 1 228 . 1 . 1 22 22 PRO CB C 13 32.142 0.000 . . . . . A A 22 PRO CB . 30826 1 229 . 1 . 1 22 22 PRO CG C 13 27.219 0.000 . . . . . A A 22 PRO CG . 30826 1 230 . 1 . 1 22 22 PRO CD C 13 51.201 0.000 . . . . . A A 22 PRO CD . 30826 1 231 . 1 . 1 23 23 ARG H H 1 8.480 0.000 . . . . . A A 23 ARG H . 30826 1 232 . 1 . 1 23 23 ARG HA H 1 4.271 0.000 . . . . . A A 23 ARG HA . 30826 1 233 . 1 . 1 23 23 ARG HB2 H 1 1.956 0.000 . . . . . A A 23 ARG HB2 . 30826 1 234 . 1 . 1 23 23 ARG HB3 H 1 1.854 0.000 . . . . . A A 23 ARG HB3 . 30826 1 235 . 1 . 1 23 23 ARG HG2 H 1 1.734 0.000 . . . . . A A 23 ARG HG2 . 30826 1 236 . 1 . 1 23 23 ARG HG3 H 1 1.734 0.000 . . . . . A A 23 ARG HG3 . 30826 1 237 . 1 . 1 23 23 ARG HD2 H 1 3.239 0.000 . . . . . A A 23 ARG HD2 . 30826 1 238 . 1 . 1 23 23 ARG HD3 H 1 3.239 0.000 . . . . . A A 23 ARG HD3 . 30826 1 239 . 1 . 1 23 23 ARG HE H 1 7.519 0.000 . . . . . A A 23 ARG HE . 30826 1 240 . 1 . 1 23 23 ARG CA C 13 57.492 0.000 . . . . . A A 23 ARG CA . 30826 1 241 . 1 . 1 23 23 ARG CB C 13 30.017 0.000 . . . . . A A 23 ARG CB . 30826 1 242 . 1 . 1 23 23 ARG CG C 13 27.324 0.000 . . . . . A A 23 ARG CG . 30826 1 243 . 1 . 1 23 23 ARG CD C 13 43.060 0.000 . . . . . A A 23 ARG CD . 30826 1 244 . 1 . 1 23 23 ARG NE N 15 124.463 0.000 . . . . . A A 23 ARG NE . 30826 1 245 . 1 . 1 24 24 MET H H 1 8.010 0.000 . . . . . A A 24 MET H . 30826 1 246 . 1 . 1 24 24 MET HA H 1 4.844 0.000 . . . . . A A 24 MET HA . 30826 1 247 . 1 . 1 24 24 MET HB2 H 1 2.288 0.000 . . . . . A A 24 MET HB2 . 30826 1 248 . 1 . 1 24 24 MET HB3 H 1 2.132 0.000 . . . . . A A 24 MET HB3 . 30826 1 249 . 1 . 1 24 24 MET HG2 H 1 2.648 0.000 . . . . . A A 24 MET HG2 . 30826 1 250 . 1 . 1 24 24 MET HG3 H 1 2.410 0.000 . . . . . A A 24 MET HG3 . 30826 1 251 . 1 . 1 24 24 MET HE1 H 1 2.075 0.000 . . . . . A A 24 MET HE1 . 30826 1 252 . 1 . 1 24 24 MET HE2 H 1 2.075 0.000 . . . . . A A 24 MET HE2 . 30826 1 253 . 1 . 1 24 24 MET HE3 H 1 2.075 0.000 . . . . . A A 24 MET HE3 . 30826 1 254 . 1 . 1 24 24 MET CA C 13 53.991 0.000 . . . . . A A 24 MET CA . 30826 1 255 . 1 . 1 24 24 MET CB C 13 32.924 0.007 . . . . . A A 24 MET CB . 30826 1 256 . 1 . 1 24 24 MET CG C 13 32.635 0.000 . . . . . A A 24 MET CG . 30826 1 257 . 1 . 1 24 24 MET CE C 13 17.302 0.000 . . . . . A A 24 MET CE . 30826 1 258 . 1 . 1 24 24 MET N N 15 116.930 0.000 . . . . . A A 24 MET N . 30826 1 259 . 1 . 1 25 25 SER H H 1 7.898 0.000 . . . . . A A 25 SER H . 30826 1 260 . 1 . 1 25 25 SER HA H 1 4.319 0.000 . . . . . A A 25 SER HA . 30826 1 261 . 1 . 1 25 25 SER HB2 H 1 3.902 0.000 . . . . . A A 25 SER HB2 . 30826 1 262 . 1 . 1 25 25 SER HB3 H 1 3.902 0.000 . . . . . A A 25 SER HB3 . 30826 1 263 . 1 . 1 25 25 SER CA C 13 60.908 0.000 . . . . . A A 25 SER CA . 30826 1 264 . 1 . 1 25 25 SER CB C 13 67.561 0.000 . . . . . A A 25 SER CB . 30826 1 265 . 1 . 1 25 25 SER N N 15 116.581 0.000 . . . . . A A 25 SER N . 30826 1 266 . 1 . 1 26 26 THR H H 1 8.168 0.000 . . . . . A A 26 THR H . 30826 1 267 . 1 . 1 26 26 THR HA H 1 4.145 0.000 . . . . . A A 26 THR HA . 30826 1 268 . 1 . 1 26 26 THR HB H 1 4.266 0.000 . . . . . A A 26 THR HB . 30826 1 269 . 1 . 1 26 26 THR HG21 H 1 1.263 0.000 . . . . . A A 26 THR HG21 . 30826 1 270 . 1 . 1 26 26 THR HG22 H 1 1.263 0.000 . . . . . A A 26 THR HG22 . 30826 1 271 . 1 . 1 26 26 THR HG23 H 1 1.263 0.000 . . . . . A A 26 THR HG23 . 30826 1 272 . 1 . 1 26 26 THR CA C 13 64.817 0.000 . . . . . A A 26 THR CA . 30826 1 273 . 1 . 1 26 26 THR CB C 13 68.728 0.000 . . . . . A A 26 THR CB . 30826 1 274 . 1 . 1 26 26 THR CG2 C 13 21.909 0.000 . . . . . A A 26 THR CG2 . 30826 1 275 . 1 . 1 26 26 THR N N 15 115.366 0.000 . . . . . A A 26 THR N . 30826 1 276 . 1 . 1 27 27 ILE H H 1 7.711 0.000 . . . . . A A 27 ILE H . 30826 1 277 . 1 . 1 27 27 ILE HA H 1 3.835 0.000 . . . . . A A 27 ILE HA . 30826 1 278 . 1 . 1 27 27 ILE HB H 1 1.931 0.000 . . . . . A A 27 ILE HB . 30826 1 279 . 1 . 1 27 27 ILE HG12 H 1 1.576 0.000 . . . . . A A 27 ILE HG12 . 30826 1 280 . 1 . 1 27 27 ILE HG13 H 1 1.274 0.000 . . . . . A A 27 ILE HG13 . 30826 1 281 . 1 . 1 27 27 ILE HG21 H 1 0.857 0.000 . . . . . A A 27 ILE HG21 . 30826 1 282 . 1 . 1 27 27 ILE HG22 H 1 0.857 0.000 . . . . . A A 27 ILE HG22 . 30826 1 283 . 1 . 1 27 27 ILE HG23 H 1 0.857 0.000 . . . . . A A 27 ILE HG23 . 30826 1 284 . 1 . 1 27 27 ILE HD11 H 1 0.895 0.000 . . . . . A A 27 ILE HD11 . 30826 1 285 . 1 . 1 27 27 ILE HD12 H 1 0.895 0.000 . . . . . A A 27 ILE HD12 . 30826 1 286 . 1 . 1 27 27 ILE HD13 H 1 0.895 0.000 . . . . . A A 27 ILE HD13 . 30826 1 287 . 1 . 1 27 27 ILE CA C 13 64.004 0.000 . . . . . A A 27 ILE CA . 30826 1 288 . 1 . 1 27 27 ILE CB C 13 37.619 0.000 . . . . . A A 27 ILE CB . 30826 1 289 . 1 . 1 27 27 ILE CG1 C 13 28.583 0.000 . . . . . A A 27 ILE CG1 . 30826 1 290 . 1 . 1 27 27 ILE CG2 C 13 17.254 0.000 . . . . . A A 27 ILE CG2 . 30826 1 291 . 1 . 1 27 27 ILE CD1 C 13 12.558 0.000 . . . . . A A 27 ILE CD1 . 30826 1 292 . 1 . 1 27 27 ILE N N 15 121.919 0.000 . . . . . A A 27 ILE N . 30826 1 293 . 1 . 1 28 28 ALA H H 1 8.343 0.000 . . . . . A A 28 ALA H . 30826 1 294 . 1 . 1 28 28 ALA HA H 1 3.814 0.000 . . . . . A A 28 ALA HA . 30826 1 295 . 1 . 1 28 28 ALA HB1 H 1 1.409 0.000 . . . . . A A 28 ALA HB1 . 30826 1 296 . 1 . 1 28 28 ALA HB2 H 1 1.409 0.000 . . . . . A A 28 ALA HB2 . 30826 1 297 . 1 . 1 28 28 ALA HB3 H 1 1.409 0.000 . . . . . A A 28 ALA HB3 . 30826 1 298 . 1 . 1 28 28 ALA CA C 13 55.552 0.000 . . . . . A A 28 ALA CA . 30826 1 299 . 1 . 1 28 28 ALA CB C 13 19.217 0.000 . . . . . A A 28 ALA CB . 30826 1 300 . 1 . 1 28 28 ALA N N 15 122.039 0.000 . . . . . A A 28 ALA N . 30826 1 301 . 1 . 1 29 29 GLU H H 1 7.947 0.000 . . . . . A A 29 GLU H . 30826 1 302 . 1 . 1 29 29 GLU HA H 1 3.854 0.000 . . . . . A A 29 GLU HA . 30826 1 303 . 1 . 1 29 29 GLU HB2 H 1 2.133 0.000 . . . . . A A 29 GLU HB2 . 30826 1 304 . 1 . 1 29 29 GLU HB3 H 1 2.069 0.000 . . . . . A A 29 GLU HB3 . 30826 1 305 . 1 . 1 29 29 GLU HG2 H 1 2.541 0.000 . . . . . A A 29 GLU HG2 . 30826 1 306 . 1 . 1 29 29 GLU HG3 H 1 2.427 0.000 . . . . . A A 29 GLU HG3 . 30826 1 307 . 1 . 1 29 29 GLU CA C 13 58.059 0.000 . . . . . A A 29 GLU CA . 30826 1 308 . 1 . 1 29 29 GLU CB C 13 28.600 0.000 . . . . . A A 29 GLU CB . 30826 1 309 . 1 . 1 29 29 GLU CG C 13 33.843 0.000 . . . . . A A 29 GLU CG . 30826 1 310 . 1 . 1 29 29 GLU N N 15 111.810 0.000 . . . . . A A 29 GLU N . 30826 1 311 . 1 . 1 30 30 LEU H H 1 7.727 0.000 . . . . . A A 30 LEU H . 30826 1 312 . 1 . 1 30 30 LEU HA H 1 4.377 0.000 . . . . . A A 30 LEU HA . 30826 1 313 . 1 . 1 30 30 LEU HB2 H 1 1.892 0.000 . . . . . A A 30 LEU HB2 . 30826 1 314 . 1 . 1 30 30 LEU HB3 H 1 1.653 0.000 . . . . . A A 30 LEU HB3 . 30826 1 315 . 1 . 1 30 30 LEU HG H 1 1.680 0.000 . . . . . A A 30 LEU HG . 30826 1 316 . 1 . 1 30 30 LEU HD11 H 1 0.906 0.000 . . . . . A A 30 LEU HD11 . 30826 1 317 . 1 . 1 30 30 LEU HD12 H 1 0.906 0.000 . . . . . A A 30 LEU HD12 . 30826 1 318 . 1 . 1 30 30 LEU HD13 H 1 0.906 0.000 . . . . . A A 30 LEU HD13 . 30826 1 319 . 1 . 1 30 30 LEU HD21 H 1 0.871 0.000 . . . . . A A 30 LEU HD21 . 30826 1 320 . 1 . 1 30 30 LEU HD22 H 1 0.871 0.000 . . . . . A A 30 LEU HD22 . 30826 1 321 . 1 . 1 30 30 LEU HD23 H 1 0.871 0.000 . . . . . A A 30 LEU HD23 . 30826 1 322 . 1 . 1 30 30 LEU CA C 13 56.382 0.000 . . . . . A A 30 LEU CA . 30826 1 323 . 1 . 1 30 30 LEU CB C 13 42.856 0.000 . . . . . A A 30 LEU CB . 30826 1 324 . 1 . 1 30 30 LEU CD1 C 13 24.526 0.000 . . . . . A A 30 LEU CD1 . 30826 1 325 . 1 . 1 30 30 LEU CG C 13 26.966 0.000 . . . . . A A 30 LEU CG . 30826 1 326 . 1 . 1 30 30 LEU CD2 C 13 23.376 0.000 . . . . . A A 30 LEU CD2 . 30826 1 327 . 1 . 1 30 30 LEU N N 15 116.780 0.000 . . . . . A A 30 LEU N . 30826 1 328 . 1 . 1 31 31 GLN H H 1 8.191 0.000 . . . . . A A 31 GLN H . 30826 1 329 . 1 . 1 31 31 GLN HA H 1 4.483 0.000 . . . . . A A 31 GLN HA . 30826 1 330 . 1 . 1 31 31 GLN HB2 H 1 2.155 0.000 . . . . . A A 31 GLN HB2 . 30826 1 331 . 1 . 1 31 31 GLN HB3 H 1 2.155 0.000 . . . . . A A 31 GLN HB3 . 30826 1 332 . 1 . 1 31 31 GLN HG2 H 1 2.454 0.000 . . . . . A A 31 GLN HG2 . 30826 1 333 . 1 . 1 31 31 GLN HG3 H 1 2.283 0.000 . . . . . A A 31 GLN HG3 . 30826 1 334 . 1 . 1 31 31 GLN HE21 H 1 7.205 0.000 . . . . . A A 31 GLN HE21 . 30826 1 335 . 1 . 1 31 31 GLN HE22 H 1 6.494 0.000 . . . . . A A 31 GLN HE22 . 30826 1 336 . 1 . 1 31 31 GLN CA C 13 58.187 0.000 . . . . . A A 31 GLN CA . 30826 1 337 . 1 . 1 31 31 GLN CB C 13 29.583 0.000 . . . . . A A 31 GLN CB . 30826 1 338 . 1 . 1 31 31 GLN CG C 13 33.682 0.000 . . . . . A A 31 GLN CG . 30826 1 339 . 1 . 1 31 31 GLN N N 15 115.034 0.000 . . . . . A A 31 GLN N . 30826 1 340 . 1 . 1 31 31 GLN NE2 N 15 108.981 0.000 . . . . . A A 31 GLN NE2 . 30826 1 341 . 1 . 1 32 32 CYS H H 1 8.115 0.000 . . . . . A A 32 CYS H . 30826 1 342 . 1 . 1 32 32 CYS HA H 1 5.667 0.000 . . . . . A A 32 CYS HA . 30826 1 343 . 1 . 1 32 32 CYS HB2 H 1 3.219 0.000 . . . . . A A 32 CYS HB2 . 30826 1 344 . 1 . 1 32 32 CYS HB3 H 1 2.772 0.000 . . . . . A A 32 CYS HB3 . 30826 1 345 . 1 . 1 32 32 CYS CA C 13 52.998 0.000 . . . . . A A 32 CYS CA . 30826 1 346 . 1 . 1 32 32 CYS CB C 13 41.263 0.000 . . . . . A A 32 CYS CB . 30826 1 347 . 1 . 1 32 32 CYS N N 15 115.572 0.000 . . . . . A A 32 CYS N . 30826 1 348 . 1 . 1 33 33 PRO HA H 1 4.290 0.000 . . . . . A A 33 PRO HA . 30826 1 349 . 1 . 1 33 33 PRO HB2 H 1 2.336 0.000 . . . . . A A 33 PRO HB2 . 30826 1 350 . 1 . 1 33 33 PRO HB3 H 1 1.826 0.000 . . . . . A A 33 PRO HB3 . 30826 1 351 . 1 . 1 33 33 PRO HG2 H 1 2.028 0.000 . . . . . A A 33 PRO HG2 . 30826 1 352 . 1 . 1 33 33 PRO HG3 H 1 2.028 0.000 . . . . . A A 33 PRO HG3 . 30826 1 353 . 1 . 1 33 33 PRO HD2 H 1 3.723 0.000 . . . . . A A 33 PRO HD2 . 30826 1 354 . 1 . 1 33 33 PRO HD3 H 1 3.376 0.000 . . . . . A A 33 PRO HD3 . 30826 1 355 . 1 . 1 33 33 PRO CA C 13 66.221 0.000 . . . . . A A 33 PRO CA . 30826 1 356 . 1 . 1 33 33 PRO CB C 13 30.570 0.000 . . . . . A A 33 PRO CB . 30826 1 357 . 1 . 1 33 33 PRO CG C 13 28.071 0.000 . . . . . A A 33 PRO CG . 30826 1 358 . 1 . 1 33 33 PRO CD C 13 50.390 0.021 . . . . . A A 33 PRO CD . 30826 1 359 . 1 . 1 34 34 LYS H H 1 7.390 0.000 . . . . . A A 34 LYS H . 30826 1 360 . 1 . 1 34 34 LYS HA H 1 4.176 0.000 . . . . . A A 34 LYS HA . 30826 1 361 . 1 . 1 34 34 LYS HB2 H 1 1.857 0.000 . . . . . A A 34 LYS HB2 . 30826 1 362 . 1 . 1 34 34 LYS HB3 H 1 1.467 0.000 . . . . . A A 34 LYS HB3 . 30826 1 363 . 1 . 1 34 34 LYS HG2 H 1 1.334 0.000 . . . . . A A 34 LYS HG2 . 30826 1 364 . 1 . 1 34 34 LYS HG3 H 1 1.334 0.000 . . . . . A A 34 LYS HG3 . 30826 1 365 . 1 . 1 34 34 LYS HD2 H 1 1.758 0.000 . . . . . A A 34 LYS HD2 . 30826 1 366 . 1 . 1 34 34 LYS HD3 H 1 1.641 0.000 . . . . . A A 34 LYS HD3 . 30826 1 367 . 1 . 1 34 34 LYS HE2 H 1 2.881 0.000 . . . . . A A 34 LYS HE2 . 30826 1 368 . 1 . 1 34 34 LYS HE3 H 1 2.881 0.000 . . . . . A A 34 LYS HE3 . 30826 1 369 . 1 . 1 34 34 LYS CA C 13 58.681 0.000 . . . . . A A 34 LYS CA . 30826 1 370 . 1 . 1 34 34 LYS CB C 13 32.600 0.023 . . . . . A A 34 LYS CB . 30826 1 371 . 1 . 1 34 34 LYS CG C 13 24.854 0.000 . . . . . A A 34 LYS CG . 30826 1 372 . 1 . 1 34 34 LYS CD C 13 29.089 0.000 . . . . . A A 34 LYS CD . 30826 1 373 . 1 . 1 34 34 LYS CE C 13 41.856 0.000 . . . . . A A 34 LYS CE . 30826 1 374 . 1 . 1 34 34 LYS N N 15 119.009 0.000 . . . . . A A 34 LYS N . 30826 1 375 . 1 . 1 35 35 THR H H 1 10.301 0.000 . . . . . A A 35 THR H . 30826 1 376 . 1 . 1 35 35 THR HA H 1 3.904 0.000 . . . . . A A 35 THR HA . 30826 1 377 . 1 . 1 35 35 THR HB H 1 3.834 0.000 . . . . . A A 35 THR HB . 30826 1 378 . 1 . 1 35 35 THR HG21 H 1 1.014 0.000 . . . . . A A 35 THR HG21 . 30826 1 379 . 1 . 1 35 35 THR HG22 H 1 1.014 0.000 . . . . . A A 35 THR HG22 . 30826 1 380 . 1 . 1 35 35 THR HG23 H 1 1.014 0.000 . . . . . A A 35 THR HG23 . 30826 1 381 . 1 . 1 35 35 THR CA C 13 62.742 0.000 . . . . . A A 35 THR CA . 30826 1 382 . 1 . 1 35 35 THR CB C 13 67.792 0.000 . . . . . A A 35 THR CB . 30826 1 383 . 1 . 1 35 35 THR CG2 C 13 22.117 0.000 . . . . . A A 35 THR CG2 . 30826 1 384 . 1 . 1 35 35 THR N N 15 123.086 0.000 . . . . . A A 35 THR N . 30826 1 385 . 1 . 1 36 36 CYS H H 1 8.663 0.000 . . . . . A A 36 CYS H . 30826 1 386 . 1 . 1 36 36 CYS HA H 1 4.877 0.000 . . . . . A A 36 CYS HA . 30826 1 387 . 1 . 1 36 36 CYS HB2 H 1 3.277 0.000 . . . . . A A 36 CYS HB2 . 30826 1 388 . 1 . 1 36 36 CYS HB3 H 1 2.967 0.000 . . . . . A A 36 CYS HB3 . 30826 1 389 . 1 . 1 36 36 CYS CA C 13 55.492 0.000 . . . . . A A 36 CYS CA . 30826 1 390 . 1 . 1 36 36 CYS CB C 13 34.270 0.000 . . . . . A A 36 CYS CB . 30826 1 391 . 1 . 1 36 36 CYS N N 15 112.408 0.000 . . . . . A A 36 CYS N . 30826 1 392 . 1 . 1 37 37 GLY H H 1 7.589 0.000 . . . . . A A 37 GLY H . 30826 1 393 . 1 . 1 37 37 GLY HA2 H 1 4.021 0.000 . . . . . A A 37 GLY HA2 . 30826 1 394 . 1 . 1 37 37 GLY HA3 H 1 4.069 0.000 . . . . . A A 37 GLY HA3 . 30826 1 395 . 1 . 1 37 37 GLY CA C 13 46.936 0.000 . . . . . A A 37 GLY CA . 30826 1 396 . 1 . 1 37 37 GLY N N 15 109.278 0.000 . . . . . A A 37 GLY N . 30826 1 397 . 1 . 1 38 38 LYS H H 1 8.941 0.000 . . . . . A A 38 LYS H . 30826 1 398 . 1 . 1 38 38 LYS HA H 1 4.465 0.000 . . . . . A A 38 LYS HA . 30826 1 399 . 1 . 1 38 38 LYS HB2 H 1 2.080 0.000 . . . . . A A 38 LYS HB2 . 30826 1 400 . 1 . 1 38 38 LYS HB3 H 1 1.652 0.000 . . . . . A A 38 LYS HB3 . 30826 1 401 . 1 . 1 38 38 LYS HG2 H 1 1.268 0.000 . . . . . A A 38 LYS HG2 . 30826 1 402 . 1 . 1 38 38 LYS HG3 H 1 1.215 0.000 . . . . . A A 38 LYS HG3 . 30826 1 403 . 1 . 1 38 38 LYS CA C 13 54.582 0.000 . . . . . A A 38 LYS CA . 30826 1 404 . 1 . 1 38 38 LYS CB C 13 31.948 0.007 . . . . . A A 38 LYS CB . 30826 1 405 . 1 . 1 38 38 LYS CG C 13 24.402 0.000 . . . . . A A 38 LYS CG . 30826 1 406 . 1 . 1 38 38 LYS N N 15 118.531 0.000 . . . . . A A 38 LYS N . 30826 1 407 . 1 . 1 39 39 CYS H H 1 8.272 0.000 . . . . . A A 39 CYS H . 30826 1 408 . 1 . 1 39 39 CYS HA H 1 4.587 0.000 . . . . . A A 39 CYS HA . 30826 1 409 . 1 . 1 39 39 CYS HB2 H 1 3.253 0.000 . . . . . A A 39 CYS HB2 . 30826 1 410 . 1 . 1 39 39 CYS HB3 H 1 3.253 0.000 . . . . . A A 39 CYS HB3 . 30826 1 411 . 1 . 1 39 39 CYS CA C 13 54.101 0.000 . . . . . A A 39 CYS CA . 30826 1 412 . 1 . 1 39 39 CYS CB C 13 39.350 0.000 . . . . . A A 39 CYS CB . 30826 1 413 . 1 . 1 39 39 CYS N N 15 116.354 0.000 . . . . . A A 39 CYS N . 30826 1 stop_ save_