data_31130 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31130 _Entry.Title ; Solution NMR structure of recifin A [Y6F] ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-11-23 _Entry.Accession_date 2023-11-23 _Entry.Last_release_date 2023-12-26 _Entry.Original_release_date 2023-12-26 _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 C. Payne C. D. . . 31130 2 C. Schroeder C. I. . . 31130 3 K. Rosengren K. J. . . 31130 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CYSTINE-RICH PEPTIDE' . 31130 'MARINE NATURAL PRODUCT' . 31130 'PROTEIN KNOT' . 31130 TOXIN . 31130 'TYROSYL-DNA PHOSPHODIESTERASE I INHIBITOR' . 31130 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31130 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 75 31130 '15N chemical shifts' 17 31130 '1H chemical shifts' 269 31130 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 . . 2024-09-18 . original BMRB . 31130 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8V2V 'BMRB Entry Tracking System' 31130 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31130 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39183914 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Picking the tyrosine-lock: chemical synthesis of the tyrosyl-DNA phosphodiesterase I inhibitor recifin A and analogues ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Chem. Sci.' _Citation.Journal_name_full 'Chemical science' _Citation.Journal_volume 15 _Citation.Journal_issue 33 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-6520 _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 13227 _Citation.Page_last 13233 _Citation.Year 2024 _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. . . 31130 1 2 Lauren Krumpe . . . . 31130 1 3 Colton Payne C. D. . . 31130 1 4 Victoria Klein V. G. . . 31130 1 5 Barry O'Keefe B. R. . . 31130 1 6 Richard Clark R. J. . . 31130 1 7 Christina Schroeder C. I. . . 31130 1 8 'K Johan' Rosengren K. J. . . 31130 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31130 _Assembly.ID 1 _Assembly.Name 'Recifin A' _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 . . . . . . 31130 1 2 unit_2 2 $entity_PCA B A no . . . . . . 31130 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 4 4 SG . 1 . 1 CYS 20 20 SG . . . . . . . . . . . . 31130 1 2 disulfide single . 1 . 1 CYS 10 10 SG . 1 . 1 CYS 38 38 SG . . . . . . . . . . . . 31130 1 3 disulfide single . 1 . 1 CYS 21 21 SG . 1 . 1 CYS 41 41 SG . . . . . . . . . . . . 31130 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31130 _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 ; EAFCFSDRFCQNYIGSIPDC CFGRGSYSFELQPPPWECYQ C ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 41 _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 Y6F _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4797.343 _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 . GLU . 31130 1 2 . ALA . 31130 1 3 . PHE . 31130 1 4 . CYS . 31130 1 5 . PHE . 31130 1 6 . SER . 31130 1 7 . ASP . 31130 1 8 . ARG . 31130 1 9 . PHE . 31130 1 10 . CYS . 31130 1 11 . GLN . 31130 1 12 . ASN . 31130 1 13 . TYR . 31130 1 14 . ILE . 31130 1 15 . GLY . 31130 1 16 . SER . 31130 1 17 . ILE . 31130 1 18 . PRO . 31130 1 19 . ASP . 31130 1 20 . CYS . 31130 1 21 . CYS . 31130 1 22 . PHE . 31130 1 23 . GLY . 31130 1 24 . ARG . 31130 1 25 . GLY . 31130 1 26 . SER . 31130 1 27 . TYR . 31130 1 28 . SER . 31130 1 29 . PHE . 31130 1 30 . GLU . 31130 1 31 . LEU . 31130 1 32 . GLN . 31130 1 33 . PRO . 31130 1 34 . PRO . 31130 1 35 . PRO . 31130 1 36 . TRP . 31130 1 37 . GLU . 31130 1 38 . CYS . 31130 1 39 . TYR . 31130 1 40 . GLN . 31130 1 41 . CYS . 31130 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 . GLU 1 1 31130 1 . ALA 2 2 31130 1 . PHE 3 3 31130 1 . CYS 4 4 31130 1 . PHE 5 5 31130 1 . SER 6 6 31130 1 . ASP 7 7 31130 1 . ARG 8 8 31130 1 . PHE 9 9 31130 1 . CYS 10 10 31130 1 . GLN 11 11 31130 1 . ASN 12 12 31130 1 . TYR 13 13 31130 1 . ILE 14 14 31130 1 . GLY 15 15 31130 1 . SER 16 16 31130 1 . ILE 17 17 31130 1 . PRO 18 18 31130 1 . ASP 19 19 31130 1 . CYS 20 20 31130 1 . CYS 21 21 31130 1 . PHE 22 22 31130 1 . GLY 23 23 31130 1 . ARG 24 24 31130 1 . GLY 25 25 31130 1 . SER 26 26 31130 1 . TYR 27 27 31130 1 . SER 28 28 31130 1 . PHE 29 29 31130 1 . GLU 30 30 31130 1 . LEU 31 31 31130 1 . GLN 32 32 31130 1 . PRO 33 33 31130 1 . PRO 34 34 31130 1 . PRO 35 35 31130 1 . TRP 36 36 31130 1 . GLU 37 37 31130 1 . CYS 38 38 31130 1 . TYR 39 39 31130 1 . GLN 40 40 31130 1 . CYS 41 41 31130 1 stop_ save_ save_entity_PCA _Entity.Sf_category entity _Entity.Sf_framecode entity_PCA _Entity.Entry_ID 31130 _Entity.ID 2 _Entity.BMRB_code PCA _Entity.Name entity_PCA _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 PCA _Entity.Nonpolymer_comp_label $chem_comp_PCA _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 129.114 _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 'PYROGLUTAMIC ACID' BMRB 31130 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PYROGLUTAMIC ACID' BMRB 31130 2 PCA 'Three letter code' 31130 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 PCA $chem_comp_PCA 31130 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 31130 _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 . 2041915 organism . 'Axinella sp. 1 TF-2017' 'Axinella sp. 1 TF-2017' . . Eukaryota Metazoa Axinella 'Axinella sp. 1 TF-2017' . . . . . . . . . . . . . 31130 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 31130 _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' . . . . . . . . . . . . . . . . 31130 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 31130 _Chem_comp.ID PCA _Chem_comp.Provenance PDB _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code PCA _Chem_comp.PDB_code PCA _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 PCC _Chem_comp.One_letter_code Q _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all 16 _Chem_comp.Number_atoms_nh 9 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 _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 GLN _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 'C5 H7 N O3' _Chem_comp.Formula_weight 129.114 _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 C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 31130 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 31130 PCA InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 31130 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 31130 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 31130 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 31130 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 31130 PCA 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 '(2S)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 31130 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 31130 PCA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 31130 PCA CA CA CA CA . C . . S 0 . . . 1 N N . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 31130 PCA CB CB CB CB . C . . N 0 . . . 1 N N . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 31130 PCA CG CG CG CG . C . . N 0 . . . 1 N N . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 31130 PCA CD CD CD CD . C . . N 0 . . . 1 N N . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 31130 PCA OE OE OE OE . O . . N 0 . . . 1 N N . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 31130 PCA C C C C . C . . N 0 . . . 1 N N . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 31130 PCA O O O O . O . . N 0 . . . 1 N N . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 31130 PCA OXT OXT OXT OXT . O . . N 0 . . . 1 N Y . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 31130 PCA H H H HN . H . . N 0 . . . 1 N N . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 31130 PCA HA HA HA HA . H . . N 0 . . . 1 N N . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 31130 PCA HB2 HB2 HB2 1HB . H . . N 0 . . . 1 N N . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 31130 PCA HB3 HB3 HB3 2HB . H . . N 0 . . . 1 N N . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 31130 PCA HG2 HG2 HG2 1HG . H . . N 0 . . . 1 N N . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 31130 PCA HG3 HG3 HG3 2HG . H . . N 0 . . . 1 N N . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 31130 PCA HXT HXT HXT HXT . H . . N 0 . . . 1 N Y . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 31130 PCA 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 CA N N 1 . 31130 PCA 2 . SING N CD N N 2 . 31130 PCA 3 . SING N H N N 3 . 31130 PCA 4 . SING CA CB N N 4 . 31130 PCA 5 . SING CA C N N 5 . 31130 PCA 6 . SING CA HA N N 6 . 31130 PCA 7 . SING CB CG N N 7 . 31130 PCA 8 . SING CB HB2 N N 8 . 31130 PCA 9 . SING CB HB3 N N 9 . 31130 PCA 10 . SING CG CD N N 10 . 31130 PCA 11 . SING CG HG2 N N 11 . 31130 PCA 12 . SING CG HG3 N N 12 . 31130 PCA 13 . DOUB CD OE N N 13 . 31130 PCA 14 . DOUB C O N N 14 . 31130 PCA 15 . SING C OXT N N 15 . 31130 PCA 16 . SING OXT HXT N N 16 . 31130 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31130 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM recifin A [Y6F], 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 'recifin A [Y6F]' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 31130 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 31130 _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 31130 1 pH 4.9 . pH 31130 1 pressure 1 . atm 31130 1 temperature 298 . K 31130 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31130 _Software.ID 1 _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' . . 31130 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31130 1 processing . 31130 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31130 _Software.ID 2 _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' . . 31130 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 31130 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31130 _Software.ID 3 _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' . . 31130 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 31130 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 31130 _Software.ID 4 _Software.Type . _Software.Name CNS _Software.Version 1.2 _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' . . 31130 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31130 4 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 31130 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'equipped with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 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 31130 _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 III' . 900 . . . 31130 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 31130 _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 TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31130 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31130 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31130 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31130 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 31130 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'referenced to residual water signal at 298K.' 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 water protons . . . . ppm 4.77 internal indirect 0.251449530 . . . . . 31130 1 H 1 water protons . . . . ppm 4.77 internal direct 1 . . . . . 31130 1 N 15 water protons . . . . ppm 4.77 internal indirect 0.101329118 . . . . . 31130 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 31130 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 TOCSY' . . . 31130 1 2 '2D 1H-1H NOESY' . . . 31130 1 3 '2D 1H-13C HSQC' . . . 31130 1 4 '2D 1H-15N HSQC' . . . 31130 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 GLU H H 1 8.363 0.000 . . . . . . A 2 GLU H1 . 31130 1 2 . 1 . 1 1 1 GLU HA H 1 4.266 0.000 . . . . . . A 2 GLU HA . 31130 1 3 . 1 . 1 1 1 GLU HB2 H 1 1.794 0.000 . . . . . . A 2 GLU HB2 . 31130 1 4 . 1 . 1 1 1 GLU HB3 H 1 1.661 0.000 . . . . . . A 2 GLU HB3 . 31130 1 5 . 1 . 1 1 1 GLU HG2 H 1 2.024 0.000 . . . . . . A 2 GLU HG2 . 31130 1 6 . 1 . 1 1 1 GLU HG3 H 1 1.990 0.000 . . . . . . A 2 GLU HG3 . 31130 1 7 . 1 . 1 1 1 GLU CA C 13 55.862 0.000 . . . . . . A 2 GLU CA . 31130 1 8 . 1 . 1 1 1 GLU CB C 13 29.992 0.000 . . . . . . A 2 GLU CB . 31130 1 9 . 1 . 1 1 1 GLU N N 15 120.957 0.000 . . . . . . A 2 GLU N . 31130 1 10 . 1 . 1 2 2 ALA H H 1 8.189 0.000 . . . . . . A 3 ALA H . 31130 1 11 . 1 . 1 2 2 ALA HA H 1 4.408 0.000 . . . . . . A 3 ALA HA . 31130 1 12 . 1 . 1 2 2 ALA HB1 H 1 1.173 0.000 . . . . . . A 3 ALA HB1 . 31130 1 13 . 1 . 1 2 2 ALA HB2 H 1 1.173 0.000 . . . . . . A 3 ALA HB2 . 31130 1 14 . 1 . 1 2 2 ALA HB3 H 1 1.173 0.000 . . . . . . A 3 ALA HB3 . 31130 1 15 . 1 . 1 2 2 ALA CA C 13 51.554 0.000 . . . . . . A 3 ALA CA . 31130 1 16 . 1 . 1 2 2 ALA CB C 13 19.699 0.000 . . . . . . A 3 ALA CB . 31130 1 17 . 1 . 1 2 2 ALA N N 15 124.214 0.000 . . . . . . A 3 ALA N . 31130 1 18 . 1 . 1 3 3 PHE H H 1 8.856 0.000 . . . . . . A 4 PHE H . 31130 1 19 . 1 . 1 3 3 PHE HA H 1 4.345 0.000 . . . . . . A 4 PHE HA . 31130 1 20 . 1 . 1 3 3 PHE HB2 H 1 2.941 0.000 . . . . . . A 4 PHE HB2 . 31130 1 21 . 1 . 1 3 3 PHE HB3 H 1 2.537 0.000 . . . . . . A 4 PHE HB3 . 31130 1 22 . 1 . 1 3 3 PHE HD1 H 1 6.975 0.000 . . . . . . A 4 PHE HD1 . 31130 1 23 . 1 . 1 3 3 PHE HD2 H 1 6.975 0.000 . . . . . . A 4 PHE HD2 . 31130 1 24 . 1 . 1 3 3 PHE HE1 H 1 7.128 0.000 . . . . . . A 4 PHE HE1 . 31130 1 25 . 1 . 1 3 3 PHE HE2 H 1 7.128 0.000 . . . . . . A 4 PHE HE2 . 31130 1 26 . 1 . 1 3 3 PHE HZ H 1 7.171 0.001 . . . . . . A 4 PHE HZ . 31130 1 27 . 1 . 1 3 3 PHE CA C 13 60.780 0.000 . . . . . . A 4 PHE CA . 31130 1 28 . 1 . 1 3 3 PHE CB C 13 38.760 0.000 . . . . . . A 4 PHE CB . 31130 1 29 . 1 . 1 3 3 PHE N N 15 121.717 0.000 . . . . . . A 4 PHE N . 31130 1 30 . 1 . 1 4 4 CYS H H 1 7.957 0.000 . . . . . . A 5 CYS H . 31130 1 31 . 1 . 1 4 4 CYS HA H 1 5.331 0.000 . . . . . . A 5 CYS HA . 31130 1 32 . 1 . 1 4 4 CYS HB2 H 1 3.252 0.000 . . . . . . A 5 CYS HB2 . 31130 1 33 . 1 . 1 4 4 CYS HB3 H 1 2.970 0.000 . . . . . . A 5 CYS HB3 . 31130 1 34 . 1 . 1 5 5 PHE H H 1 9.166 0.000 . . . . . . A 6 PHE H . 31130 1 35 . 1 . 1 5 5 PHE HA H 1 5.453 0.000 . . . . . . A 6 PHE HA . 31130 1 36 . 1 . 1 5 5 PHE HB2 H 1 3.053 0.000 . . . . . . A 6 PHE HB2 . 31130 1 37 . 1 . 1 5 5 PHE HB3 H 1 3.010 0.000 . . . . . . A 6 PHE HB3 . 31130 1 38 . 1 . 1 5 5 PHE HD1 H 1 7.025 0.000 . . . . . . A 6 PHE HD1 . 31130 1 39 . 1 . 1 5 5 PHE HD2 H 1 6.662 0.001 . . . . . . A 6 PHE HD2 . 31130 1 40 . 1 . 1 5 5 PHE HE1 H 1 6.781 0.229 . . . . . . A 6 PHE HE1 . 31130 1 41 . 1 . 1 5 5 PHE HE2 H 1 7.197 0.001 . . . . . . A 6 PHE HE2 . 31130 1 42 . 1 . 1 5 5 PHE CA C 13 55.938 0.000 . . . . . . A 6 PHE CA . 31130 1 43 . 1 . 1 5 5 PHE CB C 13 40.361 0.000 . . . . . . A 6 PHE CB . 31130 1 44 . 1 . 1 6 6 SER H H 1 9.046 0.000 . . . . . . A 7 SER H . 31130 1 45 . 1 . 1 6 6 SER HA H 1 4.502 0.000 . . . . . . A 7 SER HA . 31130 1 46 . 1 . 1 6 6 SER HB2 H 1 4.021 0.000 . . . . . . A 7 SER HB2 . 31130 1 47 . 1 . 1 6 6 SER HB3 H 1 3.861 0.000 . . . . . . A 7 SER HB3 . 31130 1 48 . 1 . 1 6 6 SER CB C 13 63.353 0.019 . . . . . . A 7 SER CB . 31130 1 49 . 1 . 1 6 6 SER N N 15 115.402 0.000 . . . . . . A 7 SER N . 31130 1 50 . 1 . 1 7 7 ASP H H 1 9.238 0.000 . . . . . . A 8 ASP H . 31130 1 51 . 1 . 1 7 7 ASP HA H 1 4.868 0.000 . . . . . . A 8 ASP HA . 31130 1 52 . 1 . 1 7 7 ASP HB2 H 1 2.886 0.000 . . . . . . A 8 ASP HB2 . 31130 1 53 . 1 . 1 7 7 ASP HB3 H 1 2.765 0.000 . . . . . . A 8 ASP HB3 . 31130 1 54 . 1 . 1 7 7 ASP CB C 13 42.267 0.000 . . . . . . A 8 ASP CB . 31130 1 55 . 1 . 1 7 7 ASP N N 15 121.807 0.000 . . . . . . A 8 ASP N . 31130 1 56 . 1 . 1 8 8 ARG H H 1 8.696 0.000 . . . . . . A 9 ARG H . 31130 1 57 . 1 . 1 8 8 ARG HA H 1 3.956 0.000 . . . . . . A 9 ARG HA . 31130 1 58 . 1 . 1 8 8 ARG HB2 H 1 1.390 0.000 . . . . . . A 9 ARG HB2 . 31130 1 59 . 1 . 1 8 8 ARG HB3 H 1 0.941 0.000 . . . . . . A 9 ARG HB3 . 31130 1 60 . 1 . 1 8 8 ARG HG2 H 1 1.647 0.000 . . . . . . A 9 ARG HG2 . 31130 1 61 . 1 . 1 8 8 ARG HG3 H 1 1.540 0.000 . . . . . . A 9 ARG HG3 . 31130 1 62 . 1 . 1 8 8 ARG HD2 H 1 3.149 0.000 . . . . . . A 9 ARG HD2 . 31130 1 63 . 1 . 1 8 8 ARG HD3 H 1 3.099 0.000 . . . . . . A 9 ARG HD3 . 31130 1 64 . 1 . 1 8 8 ARG HE H 1 6.984 0.000 . . . . . . A 9 ARG HE . 31130 1 65 . 1 . 1 8 8 ARG CA C 13 55.862 0.000 . . . . . . A 9 ARG CA . 31130 1 66 . 1 . 1 8 8 ARG CB C 13 28.886 0.000 . . . . . . A 9 ARG CB . 31130 1 67 . 1 . 1 8 8 ARG CG C 13 26.523 0.000 . . . . . . A 9 ARG CG . 31130 1 68 . 1 . 1 8 8 ARG CD C 13 42.062 0.000 . . . . . . A 9 ARG CD . 31130 1 69 . 1 . 1 8 8 ARG N N 15 116.668 0.000 . . . . . . A 9 ARG N . 31130 1 70 . 1 . 1 9 9 PHE H H 1 7.768 0.000 . . . . . . A 10 PHE H . 31130 1 71 . 1 . 1 9 9 PHE HA H 1 4.588 0.000 . . . . . . A 10 PHE HA . 31130 1 72 . 1 . 1 9 9 PHE HB2 H 1 3.372 0.000 . . . . . . A 10 PHE HB2 . 31130 1 73 . 1 . 1 9 9 PHE HB3 H 1 2.406 0.000 . . . . . . A 10 PHE HB3 . 31130 1 74 . 1 . 1 9 9 PHE HD1 H 1 7.113 0.000 . . . . . . A 10 PHE HD1 . 31130 1 75 . 1 . 1 9 9 PHE HD2 H 1 7.113 0.000 . . . . . . A 10 PHE HD2 . 31130 1 76 . 1 . 1 9 9 PHE HE1 H 1 7.214 0.000 . . . . . . A 10 PHE HE1 . 31130 1 77 . 1 . 1 9 9 PHE HE2 H 1 7.214 0.000 . . . . . . A 10 PHE HE2 . 31130 1 78 . 1 . 1 9 9 PHE HZ H 1 7.168 0.000 . . . . . . A 10 PHE HZ . 31130 1 79 . 1 . 1 9 9 PHE CB C 13 39.228 0.000 . . . . . . A 10 PHE CB . 31130 1 80 . 1 . 1 9 9 PHE N N 15 115.872 0.000 . . . . . . A 10 PHE N . 31130 1 81 . 1 . 1 10 10 CYS H H 1 7.958 0.000 . . . . . . A 11 CYS H . 31130 1 82 . 1 . 1 10 10 CYS HA H 1 2.620 0.000 . . . . . . A 11 CYS HA . 31130 1 83 . 1 . 1 10 10 CYS HB2 H 1 2.452 0.000 . . . . . . A 11 CYS HB2 . 31130 1 84 . 1 . 1 10 10 CYS HB3 H 1 1.379 0.000 . . . . . . A 11 CYS HB3 . 31130 1 85 . 1 . 1 10 10 CYS CB C 13 37.387 0.038 . . . . . . A 11 CYS CB . 31130 1 86 . 1 . 1 11 11 GLN H H 1 9.818 0.000 . . . . . . A 12 GLN H . 31130 1 87 . 1 . 1 11 11 GLN HA H 1 4.313 0.000 . . . . . . A 12 GLN HA . 31130 1 88 . 1 . 1 11 11 GLN HB2 H 1 1.924 0.000 . . . . . . A 12 GLN HB2 . 31130 1 89 . 1 . 1 11 11 GLN HB3 H 1 1.792 0.000 . . . . . . A 12 GLN HB3 . 31130 1 90 . 1 . 1 11 11 GLN HG2 H 1 2.116 0.000 . . . . . . A 12 GLN HG2 . 31130 1 91 . 1 . 1 11 11 GLN HG3 H 1 2.073 0.000 . . . . . . A 12 GLN HG3 . 31130 1 92 . 1 . 1 11 11 GLN HE21 H 1 7.130 0.000 . . . . . . A 12 GLN HE21 . 31130 1 93 . 1 . 1 11 11 GLN HE22 H 1 6.668 0.000 . . . . . . A 12 GLN HE22 . 31130 1 94 . 1 . 1 11 11 GLN CA C 13 59.407 0.000 . . . . . . A 12 GLN CA . 31130 1 95 . 1 . 1 11 11 GLN CB C 13 30.487 0.000 . . . . . . A 12 GLN CB . 31130 1 96 . 1 . 1 11 11 GLN CG C 13 34.032 0.000 . . . . . . A 12 GLN CG . 31130 1 97 . 1 . 1 11 11 GLN NE2 N 15 114.413 0.000 . . . . . . A 12 GLN NE2 . 31130 1 98 . 1 . 1 12 12 ASN H H 1 9.719 0.000 . . . . . . A 13 ASN H . 31130 1 99 . 1 . 1 12 12 ASN HA H 1 5.138 0.000 . . . . . . A 13 ASN HA . 31130 1 100 . 1 . 1 12 12 ASN HB2 H 1 2.911 0.003 . . . . . . A 13 ASN HB2 . 31130 1 101 . 1 . 1 12 12 ASN HB3 H 1 2.820 0.002 . . . . . . A 13 ASN HB3 . 31130 1 102 . 1 . 1 12 12 ASN HD21 H 1 7.350 0.000 . . . . . . A 13 ASN HD21 . 31130 1 103 . 1 . 1 12 12 ASN HD22 H 1 6.821 0.000 . . . . . . A 13 ASN HD22 . 31130 1 104 . 1 . 1 12 12 ASN CA C 13 52.202 0.000 . . . . . . A 13 ASN CA . 31130 1 105 . 1 . 1 12 12 ASN CB C 13 38.378 0.000 . . . . . . A 13 ASN CB . 31130 1 106 . 1 . 1 12 12 ASN N N 15 122.785 0.000 . . . . . . A 13 ASN N . 31130 1 107 . 1 . 1 12 12 ASN ND2 N 15 112.188 0.018 . . . . . . A 13 ASN ND2 . 31130 1 108 . 1 . 1 13 13 TYR H H 1 8.761 0.000 . . . . . . A 14 TYR H . 31130 1 109 . 1 . 1 13 13 TYR HA H 1 4.416 0.000 . . . . . . A 14 TYR HA . 31130 1 110 . 1 . 1 13 13 TYR HB2 H 1 3.089 0.000 . . . . . . A 14 TYR HB2 . 31130 1 111 . 1 . 1 13 13 TYR HB3 H 1 2.765 0.000 . . . . . . A 14 TYR HB3 . 31130 1 112 . 1 . 1 13 13 TYR HD1 H 1 6.671 0.000 . . . . . . A 14 TYR HD1 . 31130 1 113 . 1 . 1 13 13 TYR HD2 H 1 6.671 0.000 . . . . . . A 14 TYR HD2 . 31130 1 114 . 1 . 1 13 13 TYR HE1 H 1 6.560 0.000 . . . . . . A 14 TYR HE1 . 31130 1 115 . 1 . 1 13 13 TYR HE2 H 1 6.560 0.000 . . . . . . A 14 TYR HE2 . 31130 1 116 . 1 . 1 13 13 TYR CB C 13 38.639 0.000 . . . . . . A 14 TYR CB . 31130 1 117 . 1 . 1 14 14 ILE H H 1 8.634 0.000 . . . . . . A 15 ILE H . 31130 1 118 . 1 . 1 14 14 ILE HA H 1 4.353 0.000 . . . . . . A 15 ILE HA . 31130 1 119 . 1 . 1 14 14 ILE HB H 1 1.880 0.000 . . . . . . A 15 ILE HB . 31130 1 120 . 1 . 1 14 14 ILE HG12 H 1 0.834 0.000 . . . . . . A 15 ILE HG12 . 31130 1 121 . 1 . 1 14 14 ILE HG13 H 1 0.610 0.000 . . . . . . A 15 ILE HG13 . 31130 1 122 . 1 . 1 14 14 ILE HG21 H 1 0.802 0.000 . . . . . . A 15 ILE HG21 . 31130 1 123 . 1 . 1 14 14 ILE HG22 H 1 0.802 0.000 . . . . . . A 15 ILE HG22 . 31130 1 124 . 1 . 1 14 14 ILE HG23 H 1 0.802 0.000 . . . . . . A 15 ILE HG23 . 31130 1 125 . 1 . 1 14 14 ILE HD11 H 1 0.693 0.000 . . . . . . A 15 ILE HD11 . 31130 1 126 . 1 . 1 14 14 ILE HD12 H 1 0.693 0.000 . . . . . . A 15 ILE HD12 . 31130 1 127 . 1 . 1 14 14 ILE HD13 H 1 0.693 0.000 . . . . . . A 15 ILE HD13 . 31130 1 128 . 1 . 1 14 14 ILE CB C 13 39.065 0.000 . . . . . . A 15 ILE CB . 31130 1 129 . 1 . 1 14 14 ILE CG2 C 13 18.441 0.000 . . . . . . A 15 ILE CG2 . 31130 1 130 . 1 . 1 14 14 ILE CD1 C 13 13.332 0.000 . . . . . . A 15 ILE CD1 . 31130 1 131 . 1 . 1 14 14 ILE N N 15 122.622 0.000 . . . . . . A 15 ILE N . 31130 1 132 . 1 . 1 15 15 GLY H H 1 5.339 0.000 . . . . . . A 16 GLY H . 31130 1 133 . 1 . 1 15 15 GLY HA2 H 1 4.172 0.000 . . . . . . A 16 GLY HA2 . 31130 1 134 . 1 . 1 15 15 GLY HA3 H 1 3.182 0.000 . . . . . . A 16 GLY HA3 . 31130 1 135 . 1 . 1 15 15 GLY CA C 13 44.158 0.031 . . . . . . A 16 GLY CA . 31130 1 136 . 1 . 1 16 16 SER H H 1 8.641 0.000 . . . . . . A 17 SER H . 31130 1 137 . 1 . 1 16 16 SER HA H 1 4.980 0.000 . . . . . . A 17 SER HA . 31130 1 138 . 1 . 1 16 16 SER HB2 H 1 3.599 0.000 . . . . . . A 17 SER HB2 . 31130 1 139 . 1 . 1 16 16 SER HB3 H 1 3.599 0.000 . . . . . . A 17 SER HB3 . 31130 1 140 . 1 . 1 16 16 SER CA C 13 56.205 0.000 . . . . . . A 17 SER CA . 31130 1 141 . 1 . 1 16 16 SER CB C 13 62.015 0.000 . . . . . . A 17 SER CB . 31130 1 142 . 1 . 1 16 16 SER N N 15 119.364 0.000 . . . . . . A 17 SER N . 31130 1 143 . 1 . 1 17 17 ILE H H 1 7.145 0.000 . . . . . . A 18 ILE H . 31130 1 144 . 1 . 1 17 17 ILE HA H 1 4.647 0.000 . . . . . . A 18 ILE HA . 31130 1 145 . 1 . 1 17 17 ILE HB H 1 1.804 0.000 . . . . . . A 18 ILE HB . 31130 1 146 . 1 . 1 17 17 ILE HG12 H 1 1.111 0.000 . . . . . . A 18 ILE HG12 . 31130 1 147 . 1 . 1 17 17 ILE HG13 H 1 1.111 0.000 . . . . . . A 18 ILE HG13 . 31130 1 148 . 1 . 1 17 17 ILE HG21 H 1 0.708 0.000 . . . . . . A 18 ILE HG21 . 31130 1 149 . 1 . 1 17 17 ILE HG22 H 1 0.708 0.000 . . . . . . A 18 ILE HG22 . 31130 1 150 . 1 . 1 17 17 ILE HG23 H 1 0.708 0.000 . . . . . . A 18 ILE HG23 . 31130 1 151 . 1 . 1 17 17 ILE HD11 H 1 0.621 0.000 . . . . . . A 18 ILE HD11 . 31130 1 152 . 1 . 1 17 17 ILE HD12 H 1 0.621 0.000 . . . . . . A 18 ILE HD12 . 31130 1 153 . 1 . 1 17 17 ILE HD13 H 1 0.621 0.000 . . . . . . A 18 ILE HD13 . 31130 1 154 . 1 . 1 17 17 ILE CB C 13 39.065 0.000 . . . . . . A 18 ILE CB . 31130 1 155 . 1 . 1 17 17 ILE CG1 C 13 24.883 0.000 . . . . . . A 18 ILE CG1 . 31130 1 156 . 1 . 1 17 17 ILE CG2 C 13 18.021 0.000 . . . . . . A 18 ILE CG2 . 31130 1 157 . 1 . 1 17 17 ILE CD1 C 13 14.362 0.000 . . . . . . A 18 ILE CD1 . 31130 1 158 . 1 . 1 18 18 PRO HA H 1 4.284 0.000 . . . . . . A 19 PRO HA . 31130 1 159 . 1 . 1 18 18 PRO HB2 H 1 2.137 0.000 . . . . . . A 19 PRO HB2 . 31130 1 160 . 1 . 1 18 18 PRO HB3 H 1 1.707 0.003 . . . . . . A 19 PRO HB3 . 31130 1 161 . 1 . 1 18 18 PRO HG2 H 1 1.872 0.003 . . . . . . A 19 PRO HG2 . 31130 1 162 . 1 . 1 18 18 PRO HG3 H 1 1.872 0.003 . . . . . . A 19 PRO HG3 . 31130 1 163 . 1 . 1 18 18 PRO HD2 H 1 3.535 0.000 . . . . . . A 19 PRO HD2 . 31130 1 164 . 1 . 1 18 18 PRO HD3 H 1 3.651 0.000 . . . . . . A 19 PRO HD3 . 31130 1 165 . 1 . 1 18 18 PRO CB C 13 31.821 0.000 . . . . . . A 19 PRO CB . 31130 1 166 . 1 . 1 18 18 PRO CG C 13 27.132 0.000 . . . . . . A 19 PRO CG . 31130 1 167 . 1 . 1 18 18 PRO CD C 13 50.386 0.016 . . . . . . A 19 PRO CD . 31130 1 168 . 1 . 1 19 19 ASP H H 1 8.419 0.000 . . . . . . A 20 ASP H . 31130 1 169 . 1 . 1 19 19 ASP HA H 1 4.264 0.000 . . . . . . A 20 ASP HA . 31130 1 170 . 1 . 1 19 19 ASP HB2 H 1 2.284 0.000 . . . . . . A 20 ASP HB2 . 31130 1 171 . 1 . 1 19 19 ASP HB3 H 1 2.284 0.000 . . . . . . A 20 ASP HB3 . 31130 1 172 . 1 . 1 20 20 CYS H H 1 8.051 0.000 . . . . . . A 21 CYS H . 31130 1 173 . 1 . 1 20 20 CYS HA H 1 4.117 0.000 . . . . . . A 21 CYS HA . 31130 1 174 . 1 . 1 20 20 CYS HB2 H 1 3.431 0.004 . . . . . . A 21 CYS HB2 . 31130 1 175 . 1 . 1 20 20 CYS HB3 H 1 2.408 0.005 . . . . . . A 21 CYS HB3 . 31130 1 176 . 1 . 1 21 21 CYS H H 1 8.942 0.000 . . . . . . A 22 CYS H . 31130 1 177 . 1 . 1 21 21 CYS HA H 1 4.942 0.000 . . . . . . A 22 CYS HA . 31130 1 178 . 1 . 1 21 21 CYS HB2 H 1 3.332 0.000 . . . . . . A 22 CYS HB2 . 31130 1 179 . 1 . 1 21 21 CYS HB3 H 1 2.773 0.004 . . . . . . A 22 CYS HB3 . 31130 1 180 . 1 . 1 21 21 CYS CB C 13 33.522 0.000 . . . . . . A 22 CYS CB . 31130 1 181 . 1 . 1 22 22 PHE H H 1 8.107 0.000 . . . . . . A 23 PHE H . 31130 1 182 . 1 . 1 22 22 PHE HA H 1 4.455 0.000 . . . . . . A 23 PHE HA . 31130 1 183 . 1 . 1 22 22 PHE HB2 H 1 3.281 0.000 . . . . . . A 23 PHE HB2 . 31130 1 184 . 1 . 1 22 22 PHE HB3 H 1 3.083 0.000 . . . . . . A 23 PHE HB3 . 31130 1 185 . 1 . 1 22 22 PHE HD1 H 1 7.173 0.000 . . . . . . A 23 PHE HD1 . 31130 1 186 . 1 . 1 22 22 PHE HD2 H 1 7.173 0.000 . . . . . . A 23 PHE HD2 . 31130 1 187 . 1 . 1 22 22 PHE HE1 H 1 7.251 0.000 . . . . . . A 23 PHE HE1 . 31130 1 188 . 1 . 1 22 22 PHE HE2 H 1 7.251 0.000 . . . . . . A 23 PHE HE2 . 31130 1 189 . 1 . 1 22 22 PHE CB C 13 37.584 0.000 . . . . . . A 23 PHE CB . 31130 1 190 . 1 . 1 23 23 GLY H H 1 8.012 0.000 . . . . . . A 24 GLY H . 31130 1 191 . 1 . 1 23 23 GLY HA2 H 1 4.089 0.000 . . . . . . A 24 GLY HA2 . 31130 1 192 . 1 . 1 23 23 GLY HA3 H 1 3.861 0.000 . . . . . . A 24 GLY HA3 . 31130 1 193 . 1 . 1 23 23 GLY CA C 13 45.050 0.000 . . . . . . A 24 GLY CA . 31130 1 194 . 1 . 1 24 24 ARG HA H 1 3.578 0.000 . . . . . . A 25 ARG HA . 31130 1 195 . 1 . 1 24 24 ARG HB2 H 1 1.992 0.000 . . . . . . A 25 ARG HB2 . 31130 1 196 . 1 . 1 24 24 ARG HB3 H 1 1.919 0.000 . . . . . . A 25 ARG HB3 . 31130 1 197 . 1 . 1 24 24 ARG HG2 H 1 1.457 0.000 . . . . . . A 25 ARG HG2 . 31130 1 198 . 1 . 1 24 24 ARG HG3 H 1 1.457 0.000 . . . . . . A 25 ARG HG3 . 31130 1 199 . 1 . 1 24 24 ARG HD2 H 1 3.099 0.004 . . . . . . A 25 ARG HD2 . 31130 1 200 . 1 . 1 24 24 ARG HD3 H 1 3.099 0.004 . . . . . . A 25 ARG HD3 . 31130 1 201 . 1 . 1 24 24 ARG HE H 1 7.066 0.000 . . . . . . A 25 ARG HE . 31130 1 202 . 1 . 1 24 24 ARG CG C 13 27.094 0.000 . . . . . . A 25 ARG CG . 31130 1 203 . 1 . 1 24 24 ARG CD C 13 43.011 0.000 . . . . . . A 25 ARG CD . 31130 1 204 . 1 . 1 25 25 GLY H H 1 8.152 0.000 . . . . . . A 26 GLY H . 31130 1 205 . 1 . 1 25 25 GLY HA2 H 1 3.972 0.000 . . . . . . A 26 GLY HA2 . 31130 1 206 . 1 . 1 25 25 GLY HA3 H 1 3.739 0.000 . . . . . . A 26 GLY HA3 . 31130 1 207 . 1 . 1 26 26 SER H H 1 8.592 0.000 . . . . . . A 27 SER H . 31130 1 208 . 1 . 1 26 26 SER HA H 1 5.268 0.000 . . . . . . A 27 SER HA . 31130 1 209 . 1 . 1 26 26 SER HB2 H 1 3.744 0.000 . . . . . . A 27 SER HB2 . 31130 1 210 . 1 . 1 26 26 SER HB3 H 1 3.744 0.000 . . . . . . A 27 SER HB3 . 31130 1 211 . 1 . 1 26 26 SER HG H 1 4.824 0.000 . . . . . . A 27 SER HG . 31130 1 212 . 1 . 1 26 26 SER CB C 13 66.384 0.000 . . . . . . A 27 SER CB . 31130 1 213 . 1 . 1 27 27 TYR H H 1 9.261 0.000 . . . . . . A 28 TYR H . 31130 1 214 . 1 . 1 27 27 TYR HA H 1 6.239 0.000 . . . . . . A 28 TYR HA . 31130 1 215 . 1 . 1 27 27 TYR HB2 H 1 3.402 0.000 . . . . . . A 28 TYR HB2 . 31130 1 216 . 1 . 1 27 27 TYR HB3 H 1 2.964 0.001 . . . . . . A 28 TYR HB3 . 31130 1 217 . 1 . 1 27 27 TYR HD1 H 1 6.604 0.003 . . . . . . A 28 TYR HD1 . 31130 1 218 . 1 . 1 27 27 TYR HD2 H 1 6.604 0.003 . . . . . . A 28 TYR HD2 . 31130 1 219 . 1 . 1 27 27 TYR HE1 H 1 6.475 0.002 . . . . . . A 28 TYR HE1 . 31130 1 220 . 1 . 1 27 27 TYR HE2 H 1 6.475 0.002 . . . . . . A 28 TYR HE2 . 31130 1 221 . 1 . 1 27 27 TYR CA C 13 56.319 0.000 . . . . . . A 28 TYR CA . 31130 1 222 . 1 . 1 27 27 TYR CB C 13 41.948 0.000 . . . . . . A 28 TYR CB . 31130 1 223 . 1 . 1 28 28 SER H H 1 9.134 0.000 . . . . . . A 29 SER H . 31130 1 224 . 1 . 1 28 28 SER HA H 1 4.582 0.001 . . . . . . A 29 SER HA . 31130 1 225 . 1 . 1 28 28 SER HB2 H 1 4.295 0.001 . . . . . . A 29 SER HB2 . 31130 1 226 . 1 . 1 28 28 SER HB3 H 1 4.060 0.000 . . . . . . A 29 SER HB3 . 31130 1 227 . 1 . 1 28 28 SER HG H 1 4.939 0.000 . . . . . . A 29 SER HG . 31130 1 228 . 1 . 1 29 29 PHE HA H 1 5.278 0.000 . . . . . . A 30 PHE HA . 31130 1 229 . 1 . 1 29 29 PHE HB2 H 1 3.610 0.000 . . . . . . A 30 PHE HB2 . 31130 1 230 . 1 . 1 29 29 PHE HB3 H 1 2.951 0.000 . . . . . . A 30 PHE HB3 . 31130 1 231 . 1 . 1 29 29 PHE HD1 H 1 7.464 0.000 . . . . . . A 30 PHE HD1 . 31130 1 232 . 1 . 1 29 29 PHE HD2 H 1 7.464 0.000 . . . . . . A 30 PHE HD2 . 31130 1 233 . 1 . 1 29 29 PHE HE1 H 1 7.312 0.000 . . . . . . A 30 PHE HE1 . 31130 1 234 . 1 . 1 29 29 PHE HE2 H 1 7.312 0.000 . . . . . . A 30 PHE HE2 . 31130 1 235 . 1 . 1 29 29 PHE HZ H 1 7.292 0.000 . . . . . . A 30 PHE HZ . 31130 1 236 . 1 . 1 29 29 PHE CA C 13 57.921 0.000 . . . . . . A 30 PHE CA . 31130 1 237 . 1 . 1 29 29 PHE CB C 13 38.564 0.039 . . . . . . A 30 PHE CB . 31130 1 238 . 1 . 1 30 30 GLU H H 1 7.827 0.000 . . . . . . A 31 GLU H . 31130 1 239 . 1 . 1 30 30 GLU HA H 1 4.368 0.000 . . . . . . A 31 GLU HA . 31130 1 240 . 1 . 1 30 30 GLU HB2 H 1 1.908 0.000 . . . . . . A 31 GLU HB2 . 31130 1 241 . 1 . 1 30 30 GLU HB3 H 1 1.720 0.000 . . . . . . A 31 GLU HB3 . 31130 1 242 . 1 . 1 30 30 GLU HG2 H 1 2.106 0.000 . . . . . . A 31 GLU HG2 . 31130 1 243 . 1 . 1 30 30 GLU HG3 H 1 1.987 0.000 . . . . . . A 31 GLU HG3 . 31130 1 244 . 1 . 1 30 30 GLU CA C 13 54.147 0.000 . . . . . . A 31 GLU CA . 31130 1 245 . 1 . 1 30 30 GLU CB C 13 31.364 0.000 . . . . . . A 31 GLU CB . 31130 1 246 . 1 . 1 30 30 GLU CG C 13 32.698 0.038 . . . . . . A 31 GLU CG . 31130 1 247 . 1 . 1 31 31 LEU H H 1 7.717 0.000 . . . . . . A 32 LEU H . 31130 1 248 . 1 . 1 31 31 LEU HA H 1 3.364 0.000 . . . . . . A 32 LEU HA . 31130 1 249 . 1 . 1 31 31 LEU HB2 H 1 1.046 0.001 . . . . . . A 32 LEU HB2 . 31130 1 250 . 1 . 1 31 31 LEU HB3 H 1 0.877 0.007 . . . . . . A 32 LEU HB3 . 31130 1 251 . 1 . 1 31 31 LEU HG H 1 0.761 0.000 . . . . . . A 32 LEU HG . 31130 1 252 . 1 . 1 31 31 LEU HD11 H 1 0.207 0.000 . . . . . . A 32 LEU HD11 . 31130 1 253 . 1 . 1 31 31 LEU HD12 H 1 0.207 0.000 . . . . . . A 32 LEU HD12 . 31130 1 254 . 1 . 1 31 31 LEU HD13 H 1 0.207 0.000 . . . . . . A 32 LEU HD13 . 31130 1 255 . 1 . 1 31 31 LEU HD21 H 1 0.207 0.000 . . . . . . A 32 LEU HD21 . 31130 1 256 . 1 . 1 31 31 LEU HD22 H 1 0.207 0.000 . . . . . . A 32 LEU HD22 . 31130 1 257 . 1 . 1 31 31 LEU HD23 H 1 0.207 0.000 . . . . . . A 32 LEU HD23 . 31130 1 258 . 1 . 1 31 31 LEU CB C 13 41.924 0.000 . . . . . . A 32 LEU CB . 31130 1 259 . 1 . 1 32 32 GLN HB2 H 1 1.835 0.000 . . . . . . A 33 GLN HB2 . 31130 1 260 . 1 . 1 32 32 GLN HB3 H 1 1.727 0.000 . . . . . . A 33 GLN HB3 . 31130 1 261 . 1 . 1 32 32 GLN HG2 H 1 2.109 0.003 . . . . . . A 33 GLN HG2 . 31130 1 262 . 1 . 1 32 32 GLN HG3 H 1 1.982 0.000 . . . . . . A 33 GLN HG3 . 31130 1 263 . 1 . 1 32 32 GLN HE21 H 1 7.391 0.000 . . . . . . A 33 GLN HE21 . 31130 1 264 . 1 . 1 32 32 GLN HE22 H 1 6.659 0.000 . . . . . . A 33 GLN HE22 . 31130 1 265 . 1 . 1 32 32 GLN CB C 13 28.429 0.000 . . . . . . A 33 GLN CB . 31130 1 266 . 1 . 1 32 32 GLN NE2 N 15 111.916 0.000 . . . . . . A 33 GLN NE2 . 31130 1 267 . 1 . 1 33 33 PRO HA H 1 4.318 0.000 . . . . . . A 34 PRO HA . 31130 1 268 . 1 . 1 33 33 PRO HB2 H 1 1.869 0.000 . . . . . . A 34 PRO HB2 . 31130 1 269 . 1 . 1 33 33 PRO HB3 H 1 1.458 0.000 . . . . . . A 34 PRO HB3 . 31130 1 270 . 1 . 1 33 33 PRO HG2 H 1 1.626 0.000 . . . . . . A 34 PRO HG2 . 31130 1 271 . 1 . 1 33 33 PRO HG3 H 1 1.567 0.000 . . . . . . A 34 PRO HG3 . 31130 1 272 . 1 . 1 33 33 PRO HD2 H 1 3.412 0.000 . . . . . . A 34 PRO HD2 . 31130 1 273 . 1 . 1 33 33 PRO HD3 H 1 3.282 0.000 . . . . . . A 34 PRO HD3 . 31130 1 274 . 1 . 1 33 33 PRO CA C 13 61.466 0.000 . . . . . . A 34 PRO CA . 31130 1 275 . 1 . 1 33 33 PRO CB C 13 30.983 0.000 . . . . . . A 34 PRO CB . 31130 1 276 . 1 . 1 33 33 PRO CG C 13 30.945 0.000 . . . . . . A 34 PRO CG . 31130 1 277 . 1 . 1 33 33 PRO CD C 13 49.848 0.000 . . . . . . A 34 PRO CD . 31130 1 278 . 1 . 1 34 34 PRO HA H 1 4.294 0.000 . . . . . . A 35 PRO HA . 31130 1 279 . 1 . 1 34 34 PRO HB2 H 1 1.403 0.000 . . . . . . A 35 PRO HB2 . 31130 1 280 . 1 . 1 34 34 PRO HB3 H 1 -0.314 0.000 . . . . . . A 35 PRO HB3 . 31130 1 281 . 1 . 1 34 34 PRO HG2 H 1 1.519 0.000 . . . . . . A 35 PRO HG2 . 31130 1 282 . 1 . 1 34 34 PRO HG3 H 1 0.547 0.000 . . . . . . A 35 PRO HG3 . 31130 1 283 . 1 . 1 34 34 PRO HD2 H 1 3.172 0.047 . . . . . . A 35 PRO HD2 . 31130 1 284 . 1 . 1 34 34 PRO HD3 H 1 3.284 0.060 . . . . . . A 35 PRO HD3 . 31130 1 285 . 1 . 1 34 34 PRO CB C 13 29.267 0.000 . . . . . . A 35 PRO CB . 31130 1 286 . 1 . 1 34 34 PRO CG C 13 26.465 0.019 . . . . . . A 35 PRO CG . 31130 1 287 . 1 . 1 34 34 PRO CD C 13 49.522 0.015 . . . . . . A 35 PRO CD . 31130 1 288 . 1 . 1 35 35 PRO HA H 1 3.861 0.000 . . . . . . A 36 PRO HA . 31130 1 289 . 1 . 1 35 35 PRO HB2 H 1 2.268 0.000 . . . . . . A 36 PRO HB2 . 31130 1 290 . 1 . 1 35 35 PRO HB3 H 1 1.896 0.000 . . . . . . A 36 PRO HB3 . 31130 1 291 . 1 . 1 35 35 PRO HG2 H 1 2.091 0.000 . . . . . . A 36 PRO HG2 . 31130 1 292 . 1 . 1 35 35 PRO HG3 H 1 1.953 0.000 . . . . . . A 36 PRO HG3 . 31130 1 293 . 1 . 1 35 35 PRO HD2 H 1 3.438 0.000 . . . . . . A 36 PRO HD2 . 31130 1 294 . 1 . 1 35 35 PRO HD3 H 1 3.093 0.000 . . . . . . A 36 PRO HD3 . 31130 1 295 . 1 . 1 35 35 PRO CA C 13 65.621 0.000 . . . . . . A 36 PRO CA . 31130 1 296 . 1 . 1 35 35 PRO CB C 13 31.516 0.000 . . . . . . A 36 PRO CB . 31130 1 297 . 1 . 1 35 35 PRO CG C 13 27.666 0.000 . . . . . . A 36 PRO CG . 31130 1 298 . 1 . 1 35 35 PRO CD C 13 49.476 0.000 . . . . . . A 36 PRO CD . 31130 1 299 . 1 . 1 36 36 TRP H H 1 6.446 0.000 . . . . . . A 37 TRP H . 31130 1 300 . 1 . 1 36 36 TRP HA H 1 4.675 0.000 . . . . . . A 37 TRP HA . 31130 1 301 . 1 . 1 36 36 TRP HB2 H 1 3.446 0.002 . . . . . . A 37 TRP HB2 . 31130 1 302 . 1 . 1 36 36 TRP HB3 H 1 3.258 0.001 . . . . . . A 37 TRP HB3 . 31130 1 303 . 1 . 1 36 36 TRP HD1 H 1 7.185 0.000 . . . . . . A 37 TRP HD1 . 31130 1 304 . 1 . 1 36 36 TRP HE1 H 1 10.451 0.001 . . . . . . A 37 TRP HE1 . 31130 1 305 . 1 . 1 36 36 TRP HE3 H 1 7.661 0.000 . . . . . . A 37 TRP HE3 . 31130 1 306 . 1 . 1 36 36 TRP HZ2 H 1 7.484 0.000 . . . . . . A 37 TRP HZ2 . 31130 1 307 . 1 . 1 36 36 TRP HZ3 H 1 7.228 0.000 . . . . . . A 37 TRP HZ3 . 31130 1 308 . 1 . 1 36 36 TRP HH2 H 1 7.186 0.000 . . . . . . A 37 TRP HH2 . 31130 1 309 . 1 . 1 36 36 TRP CB C 13 26.639 0.000 . . . . . . A 37 TRP CB . 31130 1 310 . 1 . 1 37 37 GLU H H 1 7.347 0.000 . . . . . . A 38 GLU H . 31130 1 311 . 1 . 1 37 37 GLU HA H 1 4.309 0.000 . . . . . . A 38 GLU HA . 31130 1 312 . 1 . 1 37 37 GLU HB2 H 1 2.269 0.000 . . . . . . A 38 GLU HB2 . 31130 1 313 . 1 . 1 37 37 GLU HB3 H 1 1.064 0.000 . . . . . . A 38 GLU HB3 . 31130 1 314 . 1 . 1 37 37 GLU HG2 H 1 2.143 0.000 . . . . . . A 38 GLU HG2 . 31130 1 315 . 1 . 1 37 37 GLU HG3 H 1 1.934 0.000 . . . . . . A 38 GLU HG3 . 31130 1 316 . 1 . 1 37 37 GLU CA C 13 56.510 0.000 . . . . . . A 38 GLU CA . 31130 1 317 . 1 . 1 37 37 GLU CB C 13 29.382 0.000 . . . . . . A 38 GLU CB . 31130 1 318 . 1 . 1 37 37 GLU CG C 13 35.443 0.000 . . . . . . A 38 GLU CG . 31130 1 319 . 1 . 1 38 38 CYS H H 1 6.687 0.000 . . . . . . A 39 CYS H . 31130 1 320 . 1 . 1 38 38 CYS HA H 1 4.364 0.000 . . . . . . A 39 CYS HA . 31130 1 321 . 1 . 1 38 38 CYS HB2 H 1 2.708 0.000 . . . . . . A 39 CYS HB2 . 31130 1 322 . 1 . 1 38 38 CYS HB3 H 1 2.046 0.000 . . . . . . A 39 CYS HB3 . 31130 1 323 . 1 . 1 38 38 CYS CA C 13 60.742 0.000 . . . . . . A 39 CYS CA . 31130 1 324 . 1 . 1 38 38 CYS CB C 13 40.208 0.000 . . . . . . A 39 CYS CB . 31130 1 325 . 1 . 1 39 39 TYR H H 1 8.589 0.000 . . . . . . A 40 TYR H . 31130 1 326 . 1 . 1 39 39 TYR HA H 1 4.423 0.000 . . . . . . A 40 TYR HA . 31130 1 327 . 1 . 1 39 39 TYR HB2 H 1 2.343 0.000 . . . . . . A 40 TYR HB2 . 31130 1 328 . 1 . 1 39 39 TYR HB3 H 1 1.126 0.000 . . . . . . A 40 TYR HB3 . 31130 1 329 . 1 . 1 39 39 TYR HD1 H 1 6.783 0.013 . . . . . . A 40 TYR HD1 . 31130 1 330 . 1 . 1 39 39 TYR HD2 H 1 6.783 0.013 . . . . . . A 40 TYR HD2 . 31130 1 331 . 1 . 1 39 39 TYR HE1 H 1 6.825 0.002 . . . . . . A 40 TYR HE1 . 31130 1 332 . 1 . 1 39 39 TYR HE2 H 1 6.825 0.002 . . . . . . A 40 TYR HE2 . 31130 1 333 . 1 . 1 39 39 TYR CB C 13 37.273 0.000 . . . . . . A 40 TYR CB . 31130 1 334 . 1 . 1 39 39 TYR N N 15 130.385 0.000 . . . . . . A 40 TYR N . 31130 1 335 . 1 . 1 40 40 GLN H H 1 8.328 0.000 . . . . . . A 41 GLN H . 31130 1 336 . 1 . 1 40 40 GLN HA H 1 4.117 0.000 . . . . . . A 41 GLN HA . 31130 1 337 . 1 . 1 40 40 GLN HB2 H 1 1.970 0.002 . . . . . . A 41 GLN HB2 . 31130 1 338 . 1 . 1 40 40 GLN HB3 H 1 1.895 0.000 . . . . . . A 41 GLN HB3 . 31130 1 339 . 1 . 1 40 40 GLN HG2 H 1 2.412 0.000 . . . . . . A 41 GLN HG2 . 31130 1 340 . 1 . 1 40 40 GLN HG3 H 1 2.272 0.000 . . . . . . A 41 GLN HG3 . 31130 1 341 . 1 . 1 40 40 GLN HE21 H 1 7.021 0.000 . . . . . . A 41 GLN HE21 . 31130 1 342 . 1 . 1 40 40 GLN HE22 H 1 6.618 0.000 . . . . . . A 41 GLN HE22 . 31130 1 343 . 1 . 1 40 40 GLN CA C 13 56.853 0.000 . . . . . . A 41 GLN CA . 31130 1 344 . 1 . 1 40 40 GLN CB C 13 28.886 0.000 . . . . . . A 41 GLN CB . 31130 1 345 . 1 . 1 40 40 GLN CG C 13 35.024 0.000 . . . . . . A 41 GLN CG . 31130 1 346 . 1 . 1 40 40 GLN N N 15 120.324 0.000 . . . . . . A 41 GLN N . 31130 1 347 . 1 . 1 40 40 GLN NE2 N 15 112.314 0.000 . . . . . . A 41 GLN NE2 . 31130 1 348 . 1 . 1 41 41 CYS H H 1 8.321 0.000 . . . . . . A 42 CYS H . 31130 1 349 . 1 . 1 41 41 CYS HA H 1 4.470 0.000 . . . . . . A 42 CYS HA . 31130 1 350 . 1 . 1 41 41 CYS HB2 H 1 2.948 0.000 . . . . . . A 42 CYS HB2 . 31130 1 351 . 1 . 1 41 41 CYS HB3 H 1 2.271 0.000 . . . . . . A 42 CYS HB3 . 31130 1 352 . 1 . 1 41 41 CYS CB C 13 37.197 0.000 . . . . . . A 42 CYS CB . 31130 1 353 . 2 . 2 1 1 PCA HA H 1 4.317 0.000 . . . . . . A 101 PCA HA . 31130 1 354 . 2 . 2 1 1 PCA HB2 H 1 2.409 0.000 . . . . . . A 101 PCA HB2 . 31130 1 355 . 2 . 2 1 1 PCA HB3 H 1 1.917 0.000 . . . . . . A 101 PCA HB3 . 31130 1 356 . 2 . 2 1 1 PCA HG2 H 1 2.234 0.000 . . . . . . A 101 PCA HG2 . 31130 1 357 . 2 . 2 1 1 PCA H H 1 7.866 0.000 . . . . . . A 101 PCA H . 31130 1 358 . 2 . 2 1 1 PCA CA C 13 54.299 0.000 . . . . . . A 101 PCA CA . 31130 1 359 . 2 . 2 1 1 PCA CB C 13 27.819 0.000 . . . . . . A 101 PCA CB . 31130 1 360 . 2 . 2 1 1 PCA CG C 13 38.798 0.000 . . . . . . A 101 PCA CG . 31130 1 361 . 2 . 2 1 1 PCA N N 15 125.731 0.000 . . . . . . A 101 PCA N . 31130 1 stop_ save_