data_30736 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30736 _Entry.Title ; Solution structure of the FYVE domain of ALFY ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-03-23 _Entry.Accession_date 2020-03-23 _Entry.Last_release_date 2020-04-08 _Entry.Original_release_date 2020-04-08 _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 _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_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 30736 stop_ 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 E. Reinhart E. F. . . 30736 2 M. Pellegrini M. . . . 30736 3 M. Ragusa M. J. . . 30736 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'FYVE domain' . 30736 'LIPID BINDING PROTEIN' . 30736 'phosphoinositide binding' . 30736 'zinc binding' . 30736 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30736 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 290 30736 '15N chemical shifts' 75 30736 '1H chemical shifts' 467 30736 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2021-09-29 2020-03-23 update BMRB 'update entry citation' 30736 1 . . 2020-12-18 2020-03-23 original author 'original release' 30736 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6W9N . 30736 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30736 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33225481 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; A highly conserved glutamic acid in ALFY inhibits membrane binding to aid in aggregate clearance ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Traffic _Citation.Journal_name_full 'Traffic (Copenhagen, Denmark)' _Citation.Journal_volume 22 _Citation.Journal_issue 1-2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1600-0854 _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 23 _Citation.Page_last 37 _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 Erin Reinhart E. F. . . 30736 1 2 Nicole Litt N. A. . . 30736 1 3 Sarah Katzenell S. . . . 30736 1 4 Maria Pellegrini M. . . . 30736 1 5 Ai Yamamoto A. . . . 30736 1 6 Michael Ragusa M. J. . . 30736 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30736 _Assembly.ID 1 _Assembly.Name 'WD repeat and FYVE domain-containing protein 3' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30736 1 2 'entity_2, 1' 2 $entity_ZN B A no . . . . . . 30736 1 3 'entity_2, 2' 2 $entity_ZN C A no . . . . . . 30736 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 coordination single . 1 . 1 CYS 20 20 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30736 1 2 coordination single . 1 . 1 CYS 23 23 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30736 1 3 coordination single . 1 . 1 CYS 44 44 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30736 1 4 coordination single . 1 . 1 CYS 47 47 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30736 1 5 coordination single . 1 . 1 CYS 36 36 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30736 1 6 coordination single . 1 . 1 CYS 39 39 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30736 1 7 coordination single . 1 . 1 CYS 66 66 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30736 1 8 coordination single . 1 . 1 CYS 69 69 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30736 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30736 _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 ; SNAGRSAADHWVKDEGGDSC SGCSVRFSLTERRHHCRNCG QLFCQKCSRFQSEIKRLKIS SPVRVCQNCYYNLQHERG ; _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 78 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all other bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'FYVE domain' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8940.072 _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 Alfy common 30736 1 'Autophagy-linked FYVE protein' common 30736 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . SER . 30736 1 2 . ASN . 30736 1 3 . ALA . 30736 1 4 . GLY . 30736 1 5 . ARG . 30736 1 6 . SER . 30736 1 7 . ALA . 30736 1 8 . ALA . 30736 1 9 . ASP . 30736 1 10 . HIS . 30736 1 11 . TRP . 30736 1 12 . VAL . 30736 1 13 . LYS . 30736 1 14 . ASP . 30736 1 15 . GLU . 30736 1 16 . GLY . 30736 1 17 . GLY . 30736 1 18 . ASP . 30736 1 19 . SER . 30736 1 20 . CYS . 30736 1 21 . SER . 30736 1 22 . GLY . 30736 1 23 . CYS . 30736 1 24 . SER . 30736 1 25 . VAL . 30736 1 26 . ARG . 30736 1 27 . PHE . 30736 1 28 . SER . 30736 1 29 . LEU . 30736 1 30 . THR . 30736 1 31 . GLU . 30736 1 32 . ARG . 30736 1 33 . ARG . 30736 1 34 . HIS . 30736 1 35 . HIS . 30736 1 36 . CYS . 30736 1 37 . ARG . 30736 1 38 . ASN . 30736 1 39 . CYS . 30736 1 40 . GLY . 30736 1 41 . GLN . 30736 1 42 . LEU . 30736 1 43 . PHE . 30736 1 44 . CYS . 30736 1 45 . GLN . 30736 1 46 . LYS . 30736 1 47 . CYS . 30736 1 48 . SER . 30736 1 49 . ARG . 30736 1 50 . PHE . 30736 1 51 . GLN . 30736 1 52 . SER . 30736 1 53 . GLU . 30736 1 54 . ILE . 30736 1 55 . LYS . 30736 1 56 . ARG . 30736 1 57 . LEU . 30736 1 58 . LYS . 30736 1 59 . ILE . 30736 1 60 . SER . 30736 1 61 . SER . 30736 1 62 . PRO . 30736 1 63 . VAL . 30736 1 64 . ARG . 30736 1 65 . VAL . 30736 1 66 . CYS . 30736 1 67 . GLN . 30736 1 68 . ASN . 30736 1 69 . CYS . 30736 1 70 . TYR . 30736 1 71 . TYR . 30736 1 72 . ASN . 30736 1 73 . LEU . 30736 1 74 . GLN . 30736 1 75 . HIS . 30736 1 76 . GLU . 30736 1 77 . ARG . 30736 1 78 . GLY . 30736 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 . SER 1 1 30736 1 . ASN 2 2 30736 1 . ALA 3 3 30736 1 . GLY 4 4 30736 1 . ARG 5 5 30736 1 . SER 6 6 30736 1 . ALA 7 7 30736 1 . ALA 8 8 30736 1 . ASP 9 9 30736 1 . HIS 10 10 30736 1 . TRP 11 11 30736 1 . VAL 12 12 30736 1 . LYS 13 13 30736 1 . ASP 14 14 30736 1 . GLU 15 15 30736 1 . GLY 16 16 30736 1 . GLY 17 17 30736 1 . ASP 18 18 30736 1 . SER 19 19 30736 1 . CYS 20 20 30736 1 . SER 21 21 30736 1 . GLY 22 22 30736 1 . CYS 23 23 30736 1 . SER 24 24 30736 1 . VAL 25 25 30736 1 . ARG 26 26 30736 1 . PHE 27 27 30736 1 . SER 28 28 30736 1 . LEU 29 29 30736 1 . THR 30 30 30736 1 . GLU 31 31 30736 1 . ARG 32 32 30736 1 . ARG 33 33 30736 1 . HIS 34 34 30736 1 . HIS 35 35 30736 1 . CYS 36 36 30736 1 . ARG 37 37 30736 1 . ASN 38 38 30736 1 . CYS 39 39 30736 1 . GLY 40 40 30736 1 . GLN 41 41 30736 1 . LEU 42 42 30736 1 . PHE 43 43 30736 1 . CYS 44 44 30736 1 . GLN 45 45 30736 1 . LYS 46 46 30736 1 . CYS 47 47 30736 1 . SER 48 48 30736 1 . ARG 49 49 30736 1 . PHE 50 50 30736 1 . GLN 51 51 30736 1 . SER 52 52 30736 1 . GLU 53 53 30736 1 . ILE 54 54 30736 1 . LYS 55 55 30736 1 . ARG 56 56 30736 1 . LEU 57 57 30736 1 . LYS 58 58 30736 1 . ILE 59 59 30736 1 . SER 60 60 30736 1 . SER 61 61 30736 1 . PRO 62 62 30736 1 . VAL 63 63 30736 1 . ARG 64 64 30736 1 . VAL 65 65 30736 1 . CYS 66 66 30736 1 . GLN 67 67 30736 1 . ASN 68 68 30736 1 . CYS 69 69 30736 1 . TYR 70 70 30736 1 . TYR 71 71 30736 1 . ASN 72 72 30736 1 . LEU 73 73 30736 1 . GLN 74 74 30736 1 . HIS 75 75 30736 1 . GLU 76 76 30736 1 . ARG 77 77 30736 1 . GLY 78 78 30736 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 30736 _Entity.ID 2 _Entity.BMRB_code ZN _Entity.Name entity_ZN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 65.409 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'ZINC ION' BMRB 30736 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'ZINC ION' BMRB 30736 2 ZN 'Three letter code' 30736 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ZN $chem_comp_ZN 30736 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 30736 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . 'WDFY3, KIAA0993' . 30736 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 30736 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 30736 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 30736 _Chem_comp.ID ZN _Chem_comp.Provenance PDB _Chem_comp.Name 'ZINC ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ZN _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Zn/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/Zn/q+2 InChI InChI 1.03 30736 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 30736 ZN [Zn++] SMILES CACTVS 3.341 30736 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 30736 ZN [Zn+2] SMILES ACDLabs 10.04 30736 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 30736 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30736 ZN stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID zinc 'SYSTEMATIC NAME' ACDLabs 10.04 30736 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30736 ZN stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID ZN ZN ZN ZN . ZN . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 30736 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30736 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 768 uM [U-99% 13C; U-99% 15N] The FYVE domain of ALFY, 20 mM sodium phosphate, 150 mM sodium chloride, 0.2 mM TCEP, 95% H2O/5% D2O ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'The FYVE domain of ALFY' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 768 . . uM . . . . 30736 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30736 1 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 30736 1 4 TCEP 'natural abundance' . . . . . . 0.2 . . mM . . . . 30736 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30736 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '583 uM [U-99% 15N] The FYVE domain of ALFY, 20 mM sodium phosphate, 150 mM sodium chloride, 0.2 mM TCEP, 99% H2O/1% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '99% H2O/1% 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 'The FYVE domain of ALFY' '[U-99% 15N]' . . 1 $entity_1 . . 583 . . uM . . . . 30736 2 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30736 2 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 30736 2 4 TCEP 'natural abundance' . . . . . . 0.2 . . mM . . . . 30736 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 30736 _Sample.ID 3 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '589 uM The FYVE domain of ALFY, 20 mM sodium phosphate, 150 mM sodium chloride, 0.2 mM TCEP, 100% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'The FYVE domain of ALFY' 'natural abundance' . . 1 $entity_1 . . 589 . . uM . . . . 30736 3 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 30736 3 3 'sodium chloride' 'natural abundance' . . . . . . 150 . . mM . . . . 30736 3 4 TCEP 'natural abundance' . . . . . . 0.2 . . mM . . . . 30736 3 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 30736 _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' 150 . mM 30736 1 pH 6.5 . pH 30736 1 pressure 1 . atm 30736 1 temperature 298 . K 30736 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 30736 _Sample_condition_list.ID 2 _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' 150 . mM 30736 2 pH 6.5 . pH 30736 2 pressure 1 . atm 30736 2 temperature 298 . K 30736 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 30736 _Sample_condition_list.ID 3 _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' 150 . mM 30736 3 pH 6.5 . pH 30736 3 pressure 1 . atm 30736 3 temperature 298 . K 30736 3 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30736 _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' . . 30736 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 30736 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30736 _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' . . 30736 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30736 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30736 _Software.ID 3 _Software.Type . _Software.Name CANDID _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Herrmann, Guntert and Wuthrich' . . 30736 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 30736 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30736 _Software.ID 4 _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' . . 30736 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 30736 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 30736 _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 700 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 30736 _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 . 700 . . . 30736 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 30736 _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-15N HSQC' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30736 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30736 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30736 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30736 1 5 '2D 1H-1H COSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30736 1 6 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30736 1 7 '3D HN(CO)CA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30736 1 8 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30736 1 9 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30736 1 10 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30736 1 11 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30736 1 12 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30736 1 13 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30736 1 14 '3D HCCH-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30736 1 15 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30736 1 16 '3D (H)C(CCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30736 1 17 '3D HBHA(CBCACO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30736 1 18 '3D H(CCCO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30736 1 19 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30736 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 30736 _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 0.25144953 . . . . . 30736 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30736 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30736 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 30736 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 30736 1 2 '3D 1H-15N NOESY' . . . 30736 1 3 '3D CBCA(CO)NH' . . . 30736 1 4 '2D 1H-1H NOESY' . . . 30736 1 5 '2D 1H-1H COSY' . . . 30736 1 6 '2D 1H-1H TOCSY' . . . 30736 1 7 '3D HN(CO)CA' . . . 30736 1 8 '3D HNCA' . . . 30736 1 9 '3D HNCACB' . . . 30736 1 10 '3D HNCO' . . . 30736 1 11 '3D HCCH-TOCSY' . . . 30736 1 12 '2D 1H-13C HSQC aliphatic' . . . 30736 1 13 '3D 1H-13C NOESY aliphatic' . . . 30736 1 14 '3D HCCH-COSY' . . . 30736 1 15 '3D HN(CA)CO' . . . 30736 1 16 '3D (H)C(CCO)NH' . . . 30736 1 17 '3D HBHA(CBCACO)NH' . . . 30736 1 18 '3D H(CCCO)NH' . . . 30736 1 19 '2D 1H-15N HSQC' . . . 30736 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 2 2 ASN HA H 1 4.774 0.020 . 1 . . . . A 2 ASN HA . 30736 1 2 . 1 . 1 2 2 ASN HB2 H 1 2.859 0.020 . 2 . . . . A 2 ASN HB2 . 30736 1 3 . 1 . 1 2 2 ASN HB3 H 1 2.776 0.020 . 2 . . . . A 2 ASN HB3 . 30736 1 4 . 1 . 1 2 2 ASN CA C 13 53.282 0.3 . 1 . . . . A 2 ASN CA . 30736 1 5 . 1 . 1 2 2 ASN CB C 13 38.951 0.3 . 1 . . . . A 2 ASN CB . 30736 1 6 . 1 . 1 3 3 ALA H H 1 8.449 0.020 . 1 . . . . A 3 ALA H . 30736 1 7 . 1 . 1 3 3 ALA HA H 1 4.307 0.020 . 1 . . . . A 3 ALA HA . 30736 1 8 . 1 . 1 3 3 ALA HB1 H 1 1.394 0.020 . 1 . . . . A 3 ALA HB1 . 30736 1 9 . 1 . 1 3 3 ALA HB2 H 1 1.394 0.020 . 1 . . . . A 3 ALA HB2 . 30736 1 10 . 1 . 1 3 3 ALA HB3 H 1 1.394 0.020 . 1 . . . . A 3 ALA HB3 . 30736 1 11 . 1 . 1 3 3 ALA C C 13 178.153 0.3 . 1 . . . . A 3 ALA C . 30736 1 12 . 1 . 1 3 3 ALA CA C 13 52.914 0.3 . 1 . . . . A 3 ALA CA . 30736 1 13 . 1 . 1 3 3 ALA CB C 13 19.017 0.3 . 1 . . . . A 3 ALA CB . 30736 1 14 . 1 . 1 3 3 ALA N N 15 124.690 0.3 . 1 . . . . A 3 ALA N . 30736 1 15 . 1 . 1 4 4 GLY H H 1 8.400 0.020 . 1 . . . . A 4 GLY H . 30736 1 16 . 1 . 1 4 4 GLY HA2 H 1 3.939 0.020 . 1 . . . . A 4 GLY HA2 . 30736 1 17 . 1 . 1 4 4 GLY HA3 H 1 3.939 0.020 . 1 . . . . A 4 GLY HA3 . 30736 1 18 . 1 . 1 4 4 GLY C C 13 174.215 0.3 . 1 . . . . A 4 GLY C . 30736 1 19 . 1 . 1 4 4 GLY CA C 13 45.299 0.3 . 1 . . . . A 4 GLY CA . 30736 1 20 . 1 . 1 4 4 GLY N N 15 108.168 0.3 . 1 . . . . A 4 GLY N . 30736 1 21 . 1 . 1 5 5 ARG H H 1 8.175 0.020 . 1 . . . . A 5 ARG H . 30736 1 22 . 1 . 1 5 5 ARG HA H 1 4.364 0.020 . 1 . . . . A 5 ARG HA . 30736 1 23 . 1 . 1 5 5 ARG HB2 H 1 1.914 0.020 . 2 . . . . A 5 ARG HB2 . 30736 1 24 . 1 . 1 5 5 ARG HB3 H 1 1.858 0.020 . 2 . . . . A 5 ARG HB3 . 30736 1 25 . 1 . 1 5 5 ARG HG2 H 1 1.669 0.020 . 2 . . . . A 5 ARG HG2 . 30736 1 26 . 1 . 1 5 5 ARG HG3 H 1 1.616 0.020 . 2 . . . . A 5 ARG HG3 . 30736 1 27 . 1 . 1 5 5 ARG HD2 H 1 3.208 0.020 . 2 . . . . A 5 ARG HD2 . 30736 1 28 . 1 . 1 5 5 ARG HD3 H 1 3.147 0.020 . 2 . . . . A 5 ARG HD3 . 30736 1 29 . 1 . 1 5 5 ARG C C 13 176.513 0.3 . 1 . . . . A 5 ARG C . 30736 1 30 . 1 . 1 5 5 ARG CA C 13 56.099 0.3 . 1 . . . . A 5 ARG CA . 30736 1 31 . 1 . 1 5 5 ARG CB C 13 30.823 0.3 . 1 . . . . A 5 ARG CB . 30736 1 32 . 1 . 1 5 5 ARG CG C 13 27.096 0.3 . 1 . . . . A 5 ARG CG . 30736 1 33 . 1 . 1 5 5 ARG CD C 13 43.389 0.3 . 1 . . . . A 5 ARG CD . 30736 1 34 . 1 . 1 5 5 ARG N N 15 120.713 0.3 . 1 . . . . A 5 ARG N . 30736 1 35 . 1 . 1 6 6 SER H H 1 8.499 0.020 . 1 . . . . A 6 SER H . 30736 1 36 . 1 . 1 6 6 SER HA H 1 4.467 0.020 . 1 . . . . A 6 SER HA . 30736 1 37 . 1 . 1 6 6 SER HB2 H 1 3.916 0.020 . 2 . . . . A 6 SER HB2 . 30736 1 38 . 1 . 1 6 6 SER HB3 H 1 3.872 0.020 . 2 . . . . A 6 SER HB3 . 30736 1 39 . 1 . 1 6 6 SER C C 13 174.585 0.3 . 1 . . . . A 6 SER C . 30736 1 40 . 1 . 1 6 6 SER CA C 13 58.238 0.3 . 1 . . . . A 6 SER CA . 30736 1 41 . 1 . 1 6 6 SER CB C 13 63.947 0.3 . 1 . . . . A 6 SER CB . 30736 1 42 . 1 . 1 6 6 SER N N 15 117.484 0.3 . 1 . . . . A 6 SER N . 30736 1 43 . 1 . 1 7 7 ALA H H 1 8.426 0.020 . 1 . . . . A 7 ALA H . 30736 1 44 . 1 . 1 7 7 ALA HA H 1 4.263 0.020 . 1 . . . . A 7 ALA HA . 30736 1 45 . 1 . 1 7 7 ALA HB1 H 1 1.398 0.020 . 1 . . . . A 7 ALA HB1 . 30736 1 46 . 1 . 1 7 7 ALA HB2 H 1 1.398 0.020 . 1 . . . . A 7 ALA HB2 . 30736 1 47 . 1 . 1 7 7 ALA HB3 H 1 1.398 0.020 . 1 . . . . A 7 ALA HB3 . 30736 1 48 . 1 . 1 7 7 ALA C C 13 177.707 0.3 . 1 . . . . A 7 ALA C . 30736 1 49 . 1 . 1 7 7 ALA CA C 13 52.975 0.3 . 1 . . . . A 7 ALA CA . 30736 1 50 . 1 . 1 7 7 ALA CB C 13 19.010 0.3 . 1 . . . . A 7 ALA CB . 30736 1 51 . 1 . 1 7 7 ALA N N 15 126.144 0.3 . 1 . . . . A 7 ALA N . 30736 1 52 . 1 . 1 8 8 ALA H H 1 8.134 0.020 . 1 . . . . A 8 ALA H . 30736 1 53 . 1 . 1 8 8 ALA HA H 1 4.192 0.020 . 1 . . . . A 8 ALA HA . 30736 1 54 . 1 . 1 8 8 ALA HB1 H 1 1.311 0.020 . 1 . . . . A 8 ALA HB1 . 30736 1 55 . 1 . 1 8 8 ALA HB2 H 1 1.311 0.020 . 1 . . . . A 8 ALA HB2 . 30736 1 56 . 1 . 1 8 8 ALA HB3 H 1 1.311 0.020 . 1 . . . . A 8 ALA HB3 . 30736 1 57 . 1 . 1 8 8 ALA C C 13 177.639 0.3 . 1 . . . . A 8 ALA C . 30736 1 58 . 1 . 1 8 8 ALA CA C 13 52.665 0.3 . 1 . . . . A 8 ALA CA . 30736 1 59 . 1 . 1 8 8 ALA CB C 13 18.974 0.3 . 1 . . . . A 8 ALA CB . 30736 1 60 . 1 . 1 8 8 ALA N N 15 121.905 0.3 . 1 . . . . A 8 ALA N . 30736 1 61 . 1 . 1 9 9 ASP H H 1 8.024 0.020 . 1 . . . . A 9 ASP H . 30736 1 62 . 1 . 1 9 9 ASP HA H 1 4.485 0.020 . 1 . . . . A 9 ASP HA . 30736 1 63 . 1 . 1 9 9 ASP HB2 H 1 2.547 0.020 . 1 . . . . A 9 ASP HB2 . 30736 1 64 . 1 . 1 9 9 ASP C C 13 176.057 0.3 . 1 . . . . A 9 ASP C . 30736 1 65 . 1 . 1 9 9 ASP CA C 13 54.434 0.3 . 1 . . . . A 9 ASP CA . 30736 1 66 . 1 . 1 9 9 ASP CB C 13 40.977 0.3 . 1 . . . . A 9 ASP CB . 30736 1 67 . 1 . 1 9 9 ASP N N 15 118.573 0.3 . 1 . . . . A 9 ASP N . 30736 1 68 . 1 . 1 10 10 HIS H H 1 8.060 0.020 . 1 . . . . A 10 HIS H . 30736 1 69 . 1 . 1 10 10 HIS HA H 1 4.569 0.020 . 1 . . . . A 10 HIS HA . 30736 1 70 . 1 . 1 10 10 HIS HB2 H 1 3.115 0.020 . 2 . . . . A 10 HIS HB2 . 30736 1 71 . 1 . 1 10 10 HIS HB3 H 1 3.064 0.020 . 2 . . . . A 10 HIS HB3 . 30736 1 72 . 1 . 1 10 10 HIS C C 13 174.365 0.3 . 1 . . . . A 10 HIS C . 30736 1 73 . 1 . 1 10 10 HIS CA C 13 55.886 0.3 . 1 . . . . A 10 HIS CA . 30736 1 74 . 1 . 1 10 10 HIS CB C 13 29.777 0.3 . 1 . . . . A 10 HIS CB . 30736 1 75 . 1 . 1 10 10 HIS N N 15 118.451 0.3 . 1 . . . . A 10 HIS N . 30736 1 76 . 1 . 1 11 11 TRP H H 1 8.011 0.020 . 1 . . . . A 11 TRP H . 30736 1 77 . 1 . 1 11 11 TRP HA H 1 4.642 0.020 . 1 . . . . A 11 TRP HA . 30736 1 78 . 1 . 1 11 11 TRP HB2 H 1 3.217 0.020 . 1 . . . . A 11 TRP HB2 . 30736 1 79 . 1 . 1 11 11 TRP HB3 H 1 3.217 0.020 . 1 . . . . A 11 TRP HB3 . 30736 1 80 . 1 . 1 11 11 TRP HD1 H 1 7.509 0.020 . 1 . . . . A 11 TRP HD1 . 30736 1 81 . 1 . 1 11 11 TRP C C 13 175.870 0.3 . 1 . . . . A 11 TRP C . 30736 1 82 . 1 . 1 11 11 TRP CA C 13 57.304 0.3 . 1 . . . . A 11 TRP CA . 30736 1 83 . 1 . 1 11 11 TRP CB C 13 29.535 0.3 . 1 . . . . A 11 TRP CB . 30736 1 84 . 1 . 1 11 11 TRP N N 15 122.178 0.3 . 1 . . . . A 11 TRP N . 30736 1 85 . 1 . 1 12 12 VAL H H 1 7.876 0.020 . 1 . . . . A 12 VAL H . 30736 1 86 . 1 . 1 12 12 VAL HA H 1 3.941 0.020 . 1 . . . . A 12 VAL HA . 30736 1 87 . 1 . 1 12 12 VAL HB H 1 1.914 0.020 . 1 . . . . A 12 VAL HB . 30736 1 88 . 1 . 1 12 12 VAL HG11 H 1 0.824 0.020 . 2 . . . . A 12 VAL HG11 . 30736 1 89 . 1 . 1 12 12 VAL HG12 H 1 0.824 0.020 . 2 . . . . A 12 VAL HG12 . 30736 1 90 . 1 . 1 12 12 VAL HG13 H 1 0.824 0.020 . 2 . . . . A 12 VAL HG13 . 30736 1 91 . 1 . 1 12 12 VAL HG21 H 1 0.794 0.020 . 2 . . . . A 12 VAL HG21 . 30736 1 92 . 1 . 1 12 12 VAL HG22 H 1 0.794 0.020 . 2 . . . . A 12 VAL HG22 . 30736 1 93 . 1 . 1 12 12 VAL HG23 H 1 0.794 0.020 . 2 . . . . A 12 VAL HG23 . 30736 1 94 . 1 . 1 12 12 VAL C C 13 175.380 0.3 . 1 . . . . A 12 VAL C . 30736 1 95 . 1 . 1 12 12 VAL CA C 13 62.114 0.3 . 1 . . . . A 12 VAL CA . 30736 1 96 . 1 . 1 12 12 VAL CB C 13 32.987 0.3 . 1 . . . . A 12 VAL CB . 30736 1 97 . 1 . 1 12 12 VAL CG1 C 13 21.116 0.3 . 1 . . . . A 12 VAL CG1 . 30736 1 98 . 1 . 1 12 12 VAL CG2 C 13 20.600 0.3 . 1 . . . . A 12 VAL CG2 . 30736 1 99 . 1 . 1 12 12 VAL N N 15 122.759 0.3 . 1 . . . . A 12 VAL N . 30736 1 100 . 1 . 1 13 13 LYS H H 1 8.171 0.020 . 1 . . . . A 13 LYS H . 30736 1 101 . 1 . 1 13 13 LYS HA H 1 4.123 0.020 . 1 . . . . A 13 LYS HA . 30736 1 102 . 1 . 1 13 13 LYS HB2 H 1 1.731 0.020 . 2 . . . . A 13 LYS HB2 . 30736 1 103 . 1 . 1 13 13 LYS HB3 H 1 1.684 0.020 . 2 . . . . A 13 LYS HB3 . 30736 1 104 . 1 . 1 13 13 LYS HG2 H 1 1.361 0.020 . 2 . . . . A 13 LYS HG2 . 30736 1 105 . 1 . 1 13 13 LYS HG3 H 1 1.331 0.020 . 2 . . . . A 13 LYS HG3 . 30736 1 106 . 1 . 1 13 13 LYS HD2 H 1 1.645 0.020 . 1 . . . . A 13 LYS HD2 . 30736 1 107 . 1 . 1 13 13 LYS HD3 H 1 1.645 0.020 . 1 . . . . A 13 LYS HD3 . 30736 1 108 . 1 . 1 13 13 LYS HE2 H 1 2.951 0.020 . 1 . . . . A 13 LYS HE2 . 30736 1 109 . 1 . 1 13 13 LYS HE3 H 1 2.951 0.020 . 1 . . . . A 13 LYS HE3 . 30736 1 110 . 1 . 1 13 13 LYS C C 13 175.983 0.3 . 1 . . . . A 13 LYS C . 30736 1 111 . 1 . 1 13 13 LYS CA C 13 56.394 0.3 . 1 . . . . A 13 LYS CA . 30736 1 112 . 1 . 1 13 13 LYS CB C 13 33.083 0.3 . 1 . . . . A 13 LYS CB . 30736 1 113 . 1 . 1 13 13 LYS CG C 13 24.587 0.3 . 1 . . . . A 13 LYS CG . 30736 1 114 . 1 . 1 13 13 LYS CD C 13 29.190 0.3 . 1 . . . . A 13 LYS CD . 30736 1 115 . 1 . 1 13 13 LYS CE C 13 42.211 0.3 . 1 . . . . A 13 LYS CE . 30736 1 116 . 1 . 1 13 13 LYS N N 15 125.108 0.3 . 1 . . . . A 13 LYS N . 30736 1 117 . 1 . 1 14 14 ASP H H 1 8.348 0.020 . 1 . . . . A 14 ASP H . 30736 1 118 . 1 . 1 14 14 ASP HA H 1 4.582 0.020 . 1 . . . . A 14 ASP HA . 30736 1 119 . 1 . 1 14 14 ASP HB2 H 1 2.721 0.020 . 2 . . . . A 14 ASP HB2 . 30736 1 120 . 1 . 1 14 14 ASP HB3 H 1 2.624 0.020 . 2 . . . . A 14 ASP HB3 . 30736 1 121 . 1 . 1 14 14 ASP C C 13 176.248 0.3 . 1 . . . . A 14 ASP C . 30736 1 122 . 1 . 1 14 14 ASP CA C 13 54.362 0.3 . 1 . . . . A 14 ASP CA . 30736 1 123 . 1 . 1 14 14 ASP CB C 13 41.260 0.3 . 1 . . . . A 14 ASP CB . 30736 1 124 . 1 . 1 14 14 ASP N N 15 122.172 0.3 . 1 . . . . A 14 ASP N . 30736 1 125 . 1 . 1 15 15 GLU H H 1 8.485 0.020 . 1 . . . . A 15 GLU H . 30736 1 126 . 1 . 1 15 15 GLU HA H 1 4.310 0.020 . 1 . . . . A 15 GLU HA . 30736 1 127 . 1 . 1 15 15 GLU HB2 H 1 2.125 0.020 . 2 . . . . A 15 GLU HB2 . 30736 1 128 . 1 . 1 15 15 GLU HB3 H 1 1.908 0.020 . 2 . . . . A 15 GLU HB3 . 30736 1 129 . 1 . 1 15 15 GLU HG2 H 1 2.238 0.020 . 1 . . . . A 15 GLU HG2 . 30736 1 130 . 1 . 1 15 15 GLU HG3 H 1 2.238 0.020 . 1 . . . . A 15 GLU HG3 . 30736 1 131 . 1 . 1 15 15 GLU C C 13 177.086 0.3 . 1 . . . . A 15 GLU C . 30736 1 132 . 1 . 1 15 15 GLU CA C 13 56.701 0.3 . 1 . . . . A 15 GLU CA . 30736 1 133 . 1 . 1 15 15 GLU CB C 13 30.158 0.3 . 1 . . . . A 15 GLU CB . 30736 1 134 . 1 . 1 15 15 GLU CG C 13 36.272 0.3 . 1 . . . . A 15 GLU CG . 30736 1 135 . 1 . 1 15 15 GLU N N 15 122.085 0.3 . 1 . . . . A 15 GLU N . 30736 1 136 . 1 . 1 16 16 GLY H H 1 8.513 0.020 . 1 . . . . A 16 GLY H . 30736 1 137 . 1 . 1 16 16 GLY HA2 H 1 3.953 0.020 . 1 . . . . A 16 GLY HA2 . 30736 1 138 . 1 . 1 16 16 GLY HA3 H 1 3.953 0.020 . 1 . . . . A 16 GLY HA3 . 30736 1 139 . 1 . 1 16 16 GLY C C 13 174.633 0.3 . 1 . . . . A 16 GLY C . 30736 1 140 . 1 . 1 16 16 GLY CA C 13 45.446 0.3 . 1 . . . . A 16 GLY CA . 30736 1 141 . 1 . 1 16 16 GLY N N 15 109.410 0.3 . 1 . . . . A 16 GLY N . 30736 1 142 . 1 . 1 17 17 GLY H H 1 8.235 0.020 . 1 . . . . A 17 GLY H . 30736 1 143 . 1 . 1 17 17 GLY HA2 H 1 4.025 0.020 . 1 . . . . A 17 GLY HA2 . 30736 1 144 . 1 . 1 17 17 GLY HA3 H 1 4.025 0.020 . 1 . . . . A 17 GLY HA3 . 30736 1 145 . 1 . 1 17 17 GLY C C 13 173.862 0.3 . 1 . . . . A 17 GLY C . 30736 1 146 . 1 . 1 17 17 GLY CA C 13 45.500 0.3 . 1 . . . . A 17 GLY CA . 30736 1 147 . 1 . 1 17 17 GLY N N 15 108.708 0.3 . 1 . . . . A 17 GLY N . 30736 1 148 . 1 . 1 18 18 ASP H H 1 8.431 0.020 . 1 . . . . A 18 ASP H . 30736 1 149 . 1 . 1 18 18 ASP HA H 1 4.833 0.020 . 1 . . . . A 18 ASP HA . 30736 1 150 . 1 . 1 18 18 ASP HB2 H 1 2.771 0.020 . 1 . . . . A 18 ASP HB2 . 30736 1 151 . 1 . 1 18 18 ASP HB3 H 1 2.771 0.020 . 1 . . . . A 18 ASP HB3 . 30736 1 152 . 1 . 1 18 18 ASP C C 13 175.669 0.3 . 1 . . . . A 18 ASP C . 30736 1 153 . 1 . 1 18 18 ASP CA C 13 54.603 0.3 . 1 . . . . A 18 ASP CA . 30736 1 154 . 1 . 1 18 18 ASP CB C 13 41.847 0.3 . 1 . . . . A 18 ASP CB . 30736 1 155 . 1 . 1 18 18 ASP N N 15 119.310 0.3 . 1 . . . . A 18 ASP N . 30736 1 156 . 1 . 1 19 19 SER H H 1 7.951 0.020 . 1 . . . . A 19 SER H . 30736 1 157 . 1 . 1 19 19 SER HA H 1 4.510 0.020 . 1 . . . . A 19 SER HA . 30736 1 158 . 1 . 1 19 19 SER HB2 H 1 3.317 0.020 . 2 . . . . A 19 SER HB2 . 30736 1 159 . 1 . 1 19 19 SER HB3 H 1 3.285 0.020 . 2 . . . . A 19 SER HB3 . 30736 1 160 . 1 . 1 19 19 SER C C 13 171.830 0.3 . 1 . . . . A 19 SER C . 30736 1 161 . 1 . 1 19 19 SER CA C 13 56.361 0.3 . 1 . . . . A 19 SER CA . 30736 1 162 . 1 . 1 19 19 SER CB C 13 66.468 0.3 . 1 . . . . A 19 SER CB . 30736 1 163 . 1 . 1 19 19 SER N N 15 114.223 0.3 . 1 . . . . A 19 SER N . 30736 1 164 . 1 . 1 20 20 CYS H H 1 8.170 0.020 . 1 . . . . A 20 CYS H . 30736 1 165 . 1 . 1 20 20 CYS HA H 1 3.813 0.020 . 1 . . . . A 20 CYS HA . 30736 1 166 . 1 . 1 20 20 CYS HB2 H 1 3.122 0.020 . 2 . . . . A 20 CYS HB2 . 30736 1 167 . 1 . 1 20 20 CYS HB3 H 1 2.579 0.020 . 2 . . . . A 20 CYS HB3 . 30736 1 168 . 1 . 1 20 20 CYS C C 13 177.710 0.3 . 1 . . . . A 20 CYS C . 30736 1 169 . 1 . 1 20 20 CYS CA C 13 60.129 0.3 . 1 . . . . A 20 CYS CA . 30736 1 170 . 1 . 1 20 20 CYS CB C 13 31.080 0.3 . 1 . . . . A 20 CYS CB . 30736 1 171 . 1 . 1 20 20 CYS N N 15 123.219 0.3 . 1 . . . . A 20 CYS N . 30736 1 172 . 1 . 1 21 21 SER H H 1 8.631 0.020 . 1 . . . . A 21 SER H . 30736 1 173 . 1 . 1 21 21 SER HA H 1 4.197 0.020 . 1 . . . . A 21 SER HA . 30736 1 174 . 1 . 1 21 21 SER HB2 H 1 3.661 0.020 . 2 . . . . A 21 SER HB2 . 30736 1 175 . 1 . 1 21 21 SER HB3 H 1 3.310 0.020 . 2 . . . . A 21 SER HB3 . 30736 1 176 . 1 . 1 21 21 SER CA C 13 61.593 0.3 . 1 . . . . A 21 SER CA . 30736 1 177 . 1 . 1 21 21 SER CB C 13 63.179 0.3 . 1 . . . . A 21 SER CB . 30736 1 178 . 1 . 1 21 21 SER N N 15 126.908 0.3 . 1 . . . . A 21 SER N . 30736 1 179 . 1 . 1 22 22 GLY H H 1 9.929 0.020 . 1 . . . . A 22 GLY H . 30736 1 180 . 1 . 1 22 22 GLY HA2 H 1 4.540 0.020 . 2 . . . . A 22 GLY HA2 . 30736 1 181 . 1 . 1 22 22 GLY HA3 H 1 4.432 0.020 . 2 . . . . A 22 GLY HA3 . 30736 1 182 . 1 . 1 22 22 GLY C C 13 174.779 0.3 . 1 . . . . A 22 GLY C . 30736 1 183 . 1 . 1 22 22 GLY CA C 13 46.105 0.3 . 1 . . . . A 22 GLY CA . 30736 1 184 . 1 . 1 22 22 GLY N N 15 114.834 0.3 . 1 . . . . A 22 GLY N . 30736 1 185 . 1 . 1 23 23 CYS H H 1 8.465 0.020 . 1 . . . . A 23 CYS H . 30736 1 186 . 1 . 1 23 23 CYS HA H 1 5.000 0.020 . 1 . . . . A 23 CYS HA . 30736 1 187 . 1 . 1 23 23 CYS HB2 H 1 3.239 0.020 . 2 . . . . A 23 CYS HB2 . 30736 1 188 . 1 . 1 23 23 CYS HB3 H 1 2.552 0.020 . 2 . . . . A 23 CYS HB3 . 30736 1 189 . 1 . 1 23 23 CYS C C 13 176.595 0.3 . 1 . . . . A 23 CYS C . 30736 1 190 . 1 . 1 23 23 CYS CA C 13 59.162 0.3 . 1 . . . . A 23 CYS CA . 30736 1 191 . 1 . 1 23 23 CYS CB C 13 32.775 0.3 . 1 . . . . A 23 CYS CB . 30736 1 192 . 1 . 1 23 23 CYS N N 15 121.416 0.3 . 1 . . . . A 23 CYS N . 30736 1 193 . 1 . 1 24 24 SER H H 1 7.745 0.020 . 1 . . . . A 24 SER H . 30736 1 194 . 1 . 1 24 24 SER HA H 1 4.250 0.020 . 1 . . . . A 24 SER HA . 30736 1 195 . 1 . 1 24 24 SER HB2 H 1 4.187 0.020 . 2 . . . . A 24 SER HB2 . 30736 1 196 . 1 . 1 24 24 SER HB3 H 1 4.048 0.020 . 2 . . . . A 24 SER HB3 . 30736 1 197 . 1 . 1 24 24 SER CA C 13 60.798 0.3 . 1 . . . . A 24 SER CA . 30736 1 198 . 1 . 1 24 24 SER CB C 13 62.241 0.3 . 1 . . . . A 24 SER CB . 30736 1 199 . 1 . 1 24 24 SER N N 15 114.738 0.3 . 1 . . . . A 24 SER N . 30736 1 200 . 1 . 1 25 25 VAL H H 1 8.394 0.020 . 1 . . . . A 25 VAL H . 30736 1 201 . 1 . 1 25 25 VAL HA H 1 3.996 0.020 . 1 . . . . A 25 VAL HA . 30736 1 202 . 1 . 1 25 25 VAL HB H 1 2.237 0.020 . 1 . . . . A 25 VAL HB . 30736 1 203 . 1 . 1 25 25 VAL HG11 H 1 1.045 0.020 . 2 . . . . A 25 VAL HG11 . 30736 1 204 . 1 . 1 25 25 VAL HG12 H 1 1.045 0.020 . 2 . . . . A 25 VAL HG12 . 30736 1 205 . 1 . 1 25 25 VAL HG13 H 1 1.045 0.020 . 2 . . . . A 25 VAL HG13 . 30736 1 206 . 1 . 1 25 25 VAL HG21 H 1 0.729 0.020 . 2 . . . . A 25 VAL HG21 . 30736 1 207 . 1 . 1 25 25 VAL HG22 H 1 0.729 0.020 . 2 . . . . A 25 VAL HG22 . 30736 1 208 . 1 . 1 25 25 VAL HG23 H 1 0.729 0.020 . 2 . . . . A 25 VAL HG23 . 30736 1 209 . 1 . 1 25 25 VAL C C 13 173.908 0.3 . 1 . . . . A 25 VAL C . 30736 1 210 . 1 . 1 25 25 VAL CA C 13 63.084 0.3 . 1 . . . . A 25 VAL CA . 30736 1 211 . 1 . 1 25 25 VAL CB C 13 31.623 0.3 . 1 . . . . A 25 VAL CB . 30736 1 212 . 1 . 1 25 25 VAL CG1 C 13 22.364 0.3 . 1 . . . . A 25 VAL CG1 . 30736 1 213 . 1 . 1 25 25 VAL CG2 C 13 20.983 0.3 . 1 . . . . A 25 VAL CG2 . 30736 1 214 . 1 . 1 25 25 VAL N N 15 124.615 0.3 . 1 . . . . A 25 VAL N . 30736 1 215 . 1 . 1 26 26 ARG H H 1 8.189 0.020 . 1 . . . . A 26 ARG H . 30736 1 216 . 1 . 1 26 26 ARG HA H 1 4.120 0.020 . 1 . . . . A 26 ARG HA . 30736 1 217 . 1 . 1 26 26 ARG HB2 H 1 1.737 0.020 . 1 . . . . A 26 ARG HB2 . 30736 1 218 . 1 . 1 26 26 ARG HB3 H 1 1.737 0.020 . 1 . . . . A 26 ARG HB3 . 30736 1 219 . 1 . 1 26 26 ARG HG2 H 1 1.664 0.020 . 1 . . . . A 26 ARG HG2 . 30736 1 220 . 1 . 1 26 26 ARG HG3 H 1 1.664 0.020 . 1 . . . . A 26 ARG HG3 . 30736 1 221 . 1 . 1 26 26 ARG HD2 H 1 3.163 0.020 . 1 . . . . A 26 ARG HD2 . 30736 1 222 . 1 . 1 26 26 ARG HD3 H 1 3.163 0.020 . 1 . . . . A 26 ARG HD3 . 30736 1 223 . 1 . 1 26 26 ARG C C 13 176.953 0.3 . 1 . . . . A 26 ARG C . 30736 1 224 . 1 . 1 26 26 ARG CA C 13 55.693 0.3 . 1 . . . . A 26 ARG CA . 30736 1 225 . 1 . 1 26 26 ARG CB C 13 30.223 0.3 . 1 . . . . A 26 ARG CB . 30736 1 226 . 1 . 1 26 26 ARG CG C 13 27.358 0.3 . 1 . . . . A 26 ARG CG . 30736 1 227 . 1 . 1 26 26 ARG CD C 13 43.127 0.3 . 1 . . . . A 26 ARG CD . 30736 1 228 . 1 . 1 26 26 ARG N N 15 126.100 0.3 . 1 . . . . A 26 ARG N . 30736 1 229 . 1 . 1 27 27 PHE H H 1 7.724 0.020 . 1 . . . . A 27 PHE H . 30736 1 230 . 1 . 1 27 27 PHE HA H 1 4.917 0.020 . 1 . . . . A 27 PHE HA . 30736 1 231 . 1 . 1 27 27 PHE HB2 H 1 3.334 0.020 . 2 . . . . A 27 PHE HB2 . 30736 1 232 . 1 . 1 27 27 PHE HB3 H 1 2.623 0.020 . 2 . . . . A 27 PHE HB3 . 30736 1 233 . 1 . 1 27 27 PHE HD1 H 1 7.021 0.020 . 1 . . . . A 27 PHE HD1 . 30736 1 234 . 1 . 1 27 27 PHE HD2 H 1 7.021 0.020 . 1 . . . . A 27 PHE HD2 . 30736 1 235 . 1 . 1 27 27 PHE HE1 H 1 6.896 0.020 . 1 . . . . A 27 PHE HE1 . 30736 1 236 . 1 . 1 27 27 PHE HE2 H 1 6.896 0.020 . 1 . . . . A 27 PHE HE2 . 30736 1 237 . 1 . 1 27 27 PHE HZ H 1 6.612 0.020 . 1 . . . . A 27 PHE HZ . 30736 1 238 . 1 . 1 27 27 PHE C C 13 176.545 0.3 . 1 . . . . A 27 PHE C . 30736 1 239 . 1 . 1 27 27 PHE CA C 13 58.236 0.3 . 1 . . . . A 27 PHE CA . 30736 1 240 . 1 . 1 27 27 PHE CB C 13 38.814 0.3 . 1 . . . . A 27 PHE CB . 30736 1 241 . 1 . 1 27 27 PHE N N 15 122.765 0.3 . 1 . . . . A 27 PHE N . 30736 1 242 . 1 . 1 28 28 SER H H 1 9.263 0.020 . 1 . . . . A 28 SER H . 30736 1 243 . 1 . 1 28 28 SER HA H 1 4.781 0.020 . 1 . . . . A 28 SER HA . 30736 1 244 . 1 . 1 28 28 SER HB2 H 1 4.285 0.020 . 2 . . . . A 28 SER HB2 . 30736 1 245 . 1 . 1 28 28 SER HB3 H 1 3.906 0.020 . 2 . . . . A 28 SER HB3 . 30736 1 246 . 1 . 1 28 28 SER C C 13 174.882 0.3 . 1 . . . . A 28 SER C . 30736 1 247 . 1 . 1 28 28 SER CA C 13 57.463 0.3 . 1 . . . . A 28 SER CA . 30736 1 248 . 1 . 1 28 28 SER CB C 13 65.827 0.3 . 1 . . . . A 28 SER CB . 30736 1 249 . 1 . 1 28 28 SER N N 15 118.189 0.3 . 1 . . . . A 28 SER N . 30736 1 250 . 1 . 1 29 29 LEU H H 1 8.546 0.020 . 1 . . . . A 29 LEU H . 30736 1 251 . 1 . 1 29 29 LEU HA H 1 4.181 0.020 . 1 . . . . A 29 LEU HA . 30736 1 252 . 1 . 1 29 29 LEU HB2 H 1 1.817 0.020 . 2 . . . . A 29 LEU HB2 . 30736 1 253 . 1 . 1 29 29 LEU HB3 H 1 1.625 0.020 . 2 . . . . A 29 LEU HB3 . 30736 1 254 . 1 . 1 29 29 LEU HG H 1 1.734 0.020 . 1 . . . . A 29 LEU HG . 30736 1 255 . 1 . 1 29 29 LEU HD11 H 1 0.963 0.020 . 2 . . . . A 29 LEU HD11 . 30736 1 256 . 1 . 1 29 29 LEU HD12 H 1 0.963 0.020 . 2 . . . . A 29 LEU HD12 . 30736 1 257 . 1 . 1 29 29 LEU HD13 H 1 0.963 0.020 . 2 . . . . A 29 LEU HD13 . 30736 1 258 . 1 . 1 29 29 LEU HD21 H 1 0.922 0.020 . 2 . . . . A 29 LEU HD21 . 30736 1 259 . 1 . 1 29 29 LEU HD22 H 1 0.922 0.020 . 2 . . . . A 29 LEU HD22 . 30736 1 260 . 1 . 1 29 29 LEU HD23 H 1 0.922 0.020 . 2 . . . . A 29 LEU HD23 . 30736 1 261 . 1 . 1 29 29 LEU C C 13 178.652 0.3 . 1 . . . . A 29 LEU C . 30736 1 262 . 1 . 1 29 29 LEU CA C 13 57.991 0.3 . 1 . . . . A 29 LEU CA . 30736 1 263 . 1 . 1 29 29 LEU CB C 13 41.993 0.3 . 1 . . . . A 29 LEU CB . 30736 1 264 . 1 . 1 29 29 LEU CG C 13 27.130 0.3 . 1 . . . . A 29 LEU CG . 30736 1 265 . 1 . 1 29 29 LEU CD1 C 13 24.723 0.3 . 1 . . . . A 29 LEU CD1 . 30736 1 266 . 1 . 1 29 29 LEU CD2 C 13 23.533 0.3 . 1 . . . . A 29 LEU CD2 . 30736 1 267 . 1 . 1 29 29 LEU N N 15 119.604 0.3 . 1 . . . . A 29 LEU N . 30736 1 268 . 1 . 1 30 30 THR H H 1 7.901 0.020 . 1 . . . . A 30 THR H . 30736 1 269 . 1 . 1 30 30 THR HA H 1 4.388 0.020 . 1 . . . . A 30 THR HA . 30736 1 270 . 1 . 1 30 30 THR HB H 1 4.369 0.020 . 1 . . . . A 30 THR HB . 30736 1 271 . 1 . 1 30 30 THR HG21 H 1 1.166 0.020 . 1 . . . . A 30 THR HG21 . 30736 1 272 . 1 . 1 30 30 THR HG22 H 1 1.166 0.020 . 1 . . . . A 30 THR HG22 . 30736 1 273 . 1 . 1 30 30 THR HG23 H 1 1.166 0.020 . 1 . . . . A 30 THR HG23 . 30736 1 274 . 1 . 1 30 30 THR C C 13 174.051 0.3 . 1 . . . . A 30 THR C . 30736 1 275 . 1 . 1 30 30 THR CA C 13 61.795 0.3 . 1 . . . . A 30 THR CA . 30736 1 276 . 1 . 1 30 30 THR CB C 13 68.995 0.3 . 1 . . . . A 30 THR CB . 30736 1 277 . 1 . 1 30 30 THR CG2 C 13 21.800 0.3 . 1 . . . . A 30 THR CG2 . 30736 1 278 . 1 . 1 30 30 THR N N 15 106.115 0.3 . 1 . . . . A 30 THR N . 30736 1 279 . 1 . 1 31 31 GLU H H 1 7.576 0.020 . 1 . . . . A 31 GLU H . 30736 1 280 . 1 . 1 31 31 GLU HA H 1 4.662 0.020 . 1 . . . . A 31 GLU HA . 30736 1 281 . 1 . 1 31 31 GLU HB2 H 1 2.410 0.020 . 2 . . . . A 31 GLU HB2 . 30736 1 282 . 1 . 1 31 31 GLU HB3 H 1 1.940 0.020 . 2 . . . . A 31 GLU HB3 . 30736 1 283 . 1 . 1 31 31 GLU HG2 H 1 2.377 0.020 . 2 . . . . A 31 GLU HG2 . 30736 1 284 . 1 . 1 31 31 GLU HG3 H 1 1.976 0.020 . 2 . . . . A 31 GLU HG3 . 30736 1 285 . 1 . 1 31 31 GLU C C 13 174.447 0.3 . 1 . . . . A 31 GLU C . 30736 1 286 . 1 . 1 31 31 GLU CA C 13 54.854 0.3 . 1 . . . . A 31 GLU CA . 30736 1 287 . 1 . 1 31 31 GLU CB C 13 30.521 0.3 . 1 . . . . A 31 GLU CB . 30736 1 288 . 1 . 1 31 31 GLU CG C 13 37.104 0.3 . 1 . . . . A 31 GLU CG . 30736 1 289 . 1 . 1 31 31 GLU N N 15 126.718 0.3 . 1 . . . . A 31 GLU N . 30736 1 290 . 1 . 1 32 32 ARG H H 1 8.130 0.020 . 1 . . . . A 32 ARG H . 30736 1 291 . 1 . 1 32 32 ARG HA H 1 4.222 0.020 . 1 . . . . A 32 ARG HA . 30736 1 292 . 1 . 1 32 32 ARG HB2 H 1 1.732 0.020 . 2 . . . . A 32 ARG HB2 . 30736 1 293 . 1 . 1 32 32 ARG HB3 H 1 1.674 0.020 . 2 . . . . A 32 ARG HB3 . 30736 1 294 . 1 . 1 32 32 ARG HG2 H 1 1.593 0.020 . 2 . . . . A 32 ARG HG2 . 30736 1 295 . 1 . 1 32 32 ARG HG3 H 1 1.548 0.020 . 2 . . . . A 32 ARG HG3 . 30736 1 296 . 1 . 1 32 32 ARG HD2 H 1 3.184 0.020 . 1 . . . . A 32 ARG HD2 . 30736 1 297 . 1 . 1 32 32 ARG HD3 H 1 3.184 0.020 . 1 . . . . A 32 ARG HD3 . 30736 1 298 . 1 . 1 32 32 ARG C C 13 175.720 0.3 . 1 . . . . A 32 ARG C . 30736 1 299 . 1 . 1 32 32 ARG CA C 13 56.488 0.3 . 1 . . . . A 32 ARG CA . 30736 1 300 . 1 . 1 32 32 ARG CB C 13 30.720 0.3 . 1 . . . . A 32 ARG CB . 30736 1 301 . 1 . 1 32 32 ARG CG C 13 27.423 0.3 . 1 . . . . A 32 ARG CG . 30736 1 302 . 1 . 1 32 32 ARG CD C 13 43.127 0.3 . 1 . . . . A 32 ARG CD . 30736 1 303 . 1 . 1 32 32 ARG N N 15 124.072 0.3 . 1 . . . . A 32 ARG N . 30736 1 304 . 1 . 1 33 33 ARG H H 1 7.825 0.020 . 1 . . . . A 33 ARG H . 30736 1 305 . 1 . 1 33 33 ARG HA H 1 3.440 0.020 . 1 . . . . A 33 ARG HA . 30736 1 306 . 1 . 1 33 33 ARG HB2 H 1 0.891 0.020 . 2 . . . . A 33 ARG HB2 . 30736 1 307 . 1 . 1 33 33 ARG HB3 H 1 0.522 0.020 . 2 . . . . A 33 ARG HB3 . 30736 1 308 . 1 . 1 33 33 ARG HG2 H 1 0.780 0.020 . 2 . . . . A 33 ARG HG2 . 30736 1 309 . 1 . 1 33 33 ARG HG3 H 1 0.302 0.020 . 2 . . . . A 33 ARG HG3 . 30736 1 310 . 1 . 1 33 33 ARG HD2 H 1 2.787 0.020 . 2 . . . . A 33 ARG HD2 . 30736 1 311 . 1 . 1 33 33 ARG HD3 H 1 2.596 0.020 . 2 . . . . A 33 ARG HD3 . 30736 1 312 . 1 . 1 33 33 ARG C C 13 175.042 0.3 . 1 . . . . A 33 ARG C . 30736 1 313 . 1 . 1 33 33 ARG CA C 13 55.447 0.3 . 1 . . . . A 33 ARG CA . 30736 1 314 . 1 . 1 33 33 ARG CB C 13 30.986 0.3 . 1 . . . . A 33 ARG CB . 30736 1 315 . 1 . 1 33 33 ARG CG C 13 25.745 0.3 . 1 . . . . A 33 ARG CG . 30736 1 316 . 1 . 1 33 33 ARG CD C 13 43.375 0.3 . 1 . . . . A 33 ARG CD . 30736 1 317 . 1 . 1 33 33 ARG N N 15 118.767 0.3 . 1 . . . . A 33 ARG N . 30736 1 318 . 1 . 1 34 34 HIS H H 1 8.194 0.020 . 1 . . . . A 34 HIS H . 30736 1 319 . 1 . 1 34 34 HIS HA H 1 4.895 0.020 . 1 . . . . A 34 HIS HA . 30736 1 320 . 1 . 1 34 34 HIS HB2 H 1 2.901 0.020 . 1 . . . . A 34 HIS HB2 . 30736 1 321 . 1 . 1 34 34 HIS HB3 H 1 2.901 0.020 . 1 . . . . A 34 HIS HB3 . 30736 1 322 . 1 . 1 34 34 HIS C C 13 173.768 0.3 . 1 . . . . A 34 HIS C . 30736 1 323 . 1 . 1 34 34 HIS CA C 13 54.593 0.3 . 1 . . . . A 34 HIS CA . 30736 1 324 . 1 . 1 34 34 HIS CB C 13 32.475 0.3 . 1 . . . . A 34 HIS CB . 30736 1 325 . 1 . 1 34 34 HIS N N 15 119.275 0.3 . 1 . . . . A 34 HIS N . 30736 1 326 . 1 . 1 35 35 HIS H H 1 9.199 0.020 . 1 . . . . A 35 HIS H . 30736 1 327 . 1 . 1 35 35 HIS HA H 1 5.509 0.020 . 1 . . . . A 35 HIS HA . 30736 1 328 . 1 . 1 35 35 HIS HB2 H 1 2.886 0.020 . 2 . . . . A 35 HIS HB2 . 30736 1 329 . 1 . 1 35 35 HIS HB3 H 1 2.826 0.020 . 2 . . . . A 35 HIS HB3 . 30736 1 330 . 1 . 1 35 35 HIS C C 13 175.419 0.3 . 1 . . . . A 35 HIS C . 30736 1 331 . 1 . 1 35 35 HIS CA C 13 55.605 0.3 . 1 . . . . A 35 HIS CA . 30736 1 332 . 1 . 1 35 35 HIS CB C 13 31.155 0.3 . 1 . . . . A 35 HIS CB . 30736 1 333 . 1 . 1 35 35 HIS N N 15 118.353 0.3 . 1 . . . . A 35 HIS N . 30736 1 334 . 1 . 1 36 36 CYS H H 1 8.635 0.020 . 1 . . . . A 36 CYS H . 30736 1 335 . 1 . 1 36 36 CYS HA H 1 4.408 0.020 . 1 . . . . A 36 CYS HA . 30736 1 336 . 1 . 1 36 36 CYS HB2 H 1 3.721 0.020 . 2 . . . . A 36 CYS HB2 . 30736 1 337 . 1 . 1 36 36 CYS HB3 H 1 2.867 0.020 . 2 . . . . A 36 CYS HB3 . 30736 1 338 . 1 . 1 36 36 CYS C C 13 177.876 0.3 . 1 . . . . A 36 CYS C . 30736 1 339 . 1 . 1 36 36 CYS CA C 13 58.903 0.3 . 1 . . . . A 36 CYS CA . 30736 1 340 . 1 . 1 36 36 CYS CB C 13 32.352 0.3 . 1 . . . . A 36 CYS CB . 30736 1 341 . 1 . 1 36 36 CYS N N 15 124.223 0.3 . 1 . . . . A 36 CYS N . 30736 1 342 . 1 . 1 37 37 ARG H H 1 9.113 0.020 . 1 . . . . A 37 ARG H . 30736 1 343 . 1 . 1 37 37 ARG HA H 1 4.232 0.020 . 1 . . . . A 37 ARG HA . 30736 1 344 . 1 . 1 37 37 ARG HB2 H 1 1.975 0.020 . 1 . . . . A 37 ARG HB2 . 30736 1 345 . 1 . 1 37 37 ARG HB3 H 1 1.975 0.020 . 1 . . . . A 37 ARG HB3 . 30736 1 346 . 1 . 1 37 37 ARG HG2 H 1 1.899 0.020 . 1 . . . . A 37 ARG HG2 . 30736 1 347 . 1 . 1 37 37 ARG HG3 H 1 1.899 0.020 . 1 . . . . A 37 ARG HG3 . 30736 1 348 . 1 . 1 37 37 ARG HD2 H 1 3.407 0.020 . 2 . . . . A 37 ARG HD2 . 30736 1 349 . 1 . 1 37 37 ARG HD3 H 1 3.119 0.020 . 2 . . . . A 37 ARG HD3 . 30736 1 350 . 1 . 1 37 37 ARG C C 13 175.810 0.3 . 1 . . . . A 37 ARG C . 30736 1 351 . 1 . 1 37 37 ARG CA C 13 57.426 0.3 . 1 . . . . A 37 ARG CA . 30736 1 352 . 1 . 1 37 37 ARG CB C 13 30.433 0.3 . 1 . . . . A 37 ARG CB . 30736 1 353 . 1 . 1 37 37 ARG CG C 13 28.446 0.3 . 1 . . . . A 37 ARG CG . 30736 1 354 . 1 . 1 37 37 ARG CD C 13 42.000 0.3 . 1 . . . . A 37 ARG CD . 30736 1 355 . 1 . 1 37 37 ARG N N 15 130.204 0.3 . 1 . . . . A 37 ARG N . 30736 1 356 . 1 . 1 38 38 ASN H H 1 9.440 0.020 . 1 . . . . A 38 ASN H . 30736 1 357 . 1 . 1 38 38 ASN HA H 1 4.953 0.020 . 1 . . . . A 38 ASN HA . 30736 1 358 . 1 . 1 38 38 ASN HB2 H 1 3.654 0.020 . 2 . . . . A 38 ASN HB2 . 30736 1 359 . 1 . 1 38 38 ASN HB3 H 1 2.261 0.020 . 2 . . . . A 38 ASN HB3 . 30736 1 360 . 1 . 1 38 38 ASN C C 13 175.242 0.3 . 1 . . . . A 38 ASN C . 30736 1 361 . 1 . 1 38 38 ASN CA C 13 56.520 0.3 . 1 . . . . A 38 ASN CA . 30736 1 362 . 1 . 1 38 38 ASN CB C 13 39.693 0.3 . 1 . . . . A 38 ASN CB . 30736 1 363 . 1 . 1 38 38 ASN N N 15 119.340 0.3 . 1 . . . . A 38 ASN N . 30736 1 364 . 1 . 1 39 39 CYS H H 1 8.916 0.020 . 1 . . . . A 39 CYS H . 30736 1 365 . 1 . 1 39 39 CYS HA H 1 4.954 0.020 . 1 . . . . A 39 CYS HA . 30736 1 366 . 1 . 1 39 39 CYS HB2 H 1 3.421 0.020 . 2 . . . . A 39 CYS HB2 . 30736 1 367 . 1 . 1 39 39 CYS HB3 H 1 2.818 0.020 . 2 . . . . A 39 CYS HB3 . 30736 1 368 . 1 . 1 39 39 CYS C C 13 177.269 0.3 . 1 . . . . A 39 CYS C . 30736 1 369 . 1 . 1 39 39 CYS CA C 13 58.988 0.3 . 1 . . . . A 39 CYS CA . 30736 1 370 . 1 . 1 39 39 CYS CB C 13 32.623 0.3 . 1 . . . . A 39 CYS CB . 30736 1 371 . 1 . 1 39 39 CYS N N 15 118.080 0.3 . 1 . . . . A 39 CYS N . 30736 1 372 . 1 . 1 40 40 GLY H H 1 7.938 0.020 . 1 . . . . A 40 GLY H . 30736 1 373 . 1 . 1 40 40 GLY HA2 H 1 4.230 0.020 . 2 . . . . A 40 GLY HA2 . 30736 1 374 . 1 . 1 40 40 GLY HA3 H 1 4.129 0.020 . 2 . . . . A 40 GLY HA3 . 30736 1 375 . 1 . 1 40 40 GLY C C 13 174.198 0.3 . 1 . . . . A 40 GLY C . 30736 1 376 . 1 . 1 40 40 GLY CA C 13 46.704 0.3 . 1 . . . . A 40 GLY CA . 30736 1 377 . 1 . 1 40 40 GLY N N 15 112.786 0.3 . 1 . . . . A 40 GLY N . 30736 1 378 . 1 . 1 41 41 GLN H H 1 8.091 0.020 . 1 . . . . A 41 GLN H . 30736 1 379 . 1 . 1 41 41 GLN HA H 1 4.468 0.020 . 1 . . . . A 41 GLN HA . 30736 1 380 . 1 . 1 41 41 GLN HB2 H 1 2.484 0.020 . 2 . . . . A 41 GLN HB2 . 30736 1 381 . 1 . 1 41 41 GLN HB3 H 1 2.137 0.020 . 2 . . . . A 41 GLN HB3 . 30736 1 382 . 1 . 1 41 41 GLN HG2 H 1 2.626 0.020 . 2 . . . . A 41 GLN HG2 . 30736 1 383 . 1 . 1 41 41 GLN HG3 H 1 2.390 0.020 . 2 . . . . A 41 GLN HG3 . 30736 1 384 . 1 . 1 41 41 GLN C C 13 173.598 0.3 . 1 . . . . A 41 GLN C . 30736 1 385 . 1 . 1 41 41 GLN CA C 13 55.862 0.3 . 1 . . . . A 41 GLN CA . 30736 1 386 . 1 . 1 41 41 GLN CB C 13 29.755 0.3 . 1 . . . . A 41 GLN CB . 30736 1 387 . 1 . 1 41 41 GLN CG C 13 35.338 0.3 . 1 . . . . A 41 GLN CG . 30736 1 388 . 1 . 1 41 41 GLN N N 15 119.165 0.3 . 1 . . . . A 41 GLN N . 30736 1 389 . 1 . 1 42 42 LEU H H 1 8.276 0.020 . 1 . . . . A 42 LEU H . 30736 1 390 . 1 . 1 42 42 LEU HA H 1 4.814 0.020 . 1 . . . . A 42 LEU HA . 30736 1 391 . 1 . 1 42 42 LEU HB2 H 1 1.821 0.020 . 2 . . . . A 42 LEU HB2 . 30736 1 392 . 1 . 1 42 42 LEU HB3 H 1 1.277 0.020 . 2 . . . . A 42 LEU HB3 . 30736 1 393 . 1 . 1 42 42 LEU HG H 1 1.526 0.020 . 1 . . . . A 42 LEU HG . 30736 1 394 . 1 . 1 42 42 LEU HD11 H 1 0.699 0.020 . 2 . . . . A 42 LEU HD11 . 30736 1 395 . 1 . 1 42 42 LEU HD12 H 1 0.699 0.020 . 2 . . . . A 42 LEU HD12 . 30736 1 396 . 1 . 1 42 42 LEU HD13 H 1 0.699 0.020 . 2 . . . . A 42 LEU HD13 . 30736 1 397 . 1 . 1 42 42 LEU HD21 H 1 0.402 0.020 . 2 . . . . A 42 LEU HD21 . 30736 1 398 . 1 . 1 42 42 LEU HD22 H 1 0.402 0.020 . 2 . . . . A 42 LEU HD22 . 30736 1 399 . 1 . 1 42 42 LEU HD23 H 1 0.402 0.020 . 2 . . . . A 42 LEU HD23 . 30736 1 400 . 1 . 1 42 42 LEU C C 13 177.019 0.3 . 1 . . . . A 42 LEU C . 30736 1 401 . 1 . 1 42 42 LEU CA C 13 54.090 0.3 . 1 . . . . A 42 LEU CA . 30736 1 402 . 1 . 1 42 42 LEU CB C 13 44.061 0.3 . 1 . . . . A 42 LEU CB . 30736 1 403 . 1 . 1 42 42 LEU CG C 13 26.830 0.3 . 1 . . . . A 42 LEU CG . 30736 1 404 . 1 . 1 42 42 LEU CD1 C 13 25.204 0.3 . 1 . . . . A 42 LEU CD1 . 30736 1 405 . 1 . 1 42 42 LEU CD2 C 13 23.656 0.3 . 1 . . . . A 42 LEU CD2 . 30736 1 406 . 1 . 1 42 42 LEU N N 15 118.534 0.3 . 1 . . . . A 42 LEU N . 30736 1 407 . 1 . 1 43 43 PHE H H 1 9.328 0.020 . 1 . . . . A 43 PHE H . 30736 1 408 . 1 . 1 43 43 PHE HA H 1 6.290 0.020 . 1 . . . . A 43 PHE HA . 30736 1 409 . 1 . 1 43 43 PHE HB2 H 1 3.500 0.020 . 2 . . . . A 43 PHE HB2 . 30736 1 410 . 1 . 1 43 43 PHE HB3 H 1 2.369 0.020 . 2 . . . . A 43 PHE HB3 . 30736 1 411 . 1 . 1 43 43 PHE HD1 H 1 7.216 0.020 . 1 . . . . A 43 PHE HD1 . 30736 1 412 . 1 . 1 43 43 PHE HD2 H 1 7.216 0.020 . 1 . . . . A 43 PHE HD2 . 30736 1 413 . 1 . 1 43 43 PHE HE1 H 1 7.141 0.020 . 1 . . . . A 43 PHE HE1 . 30736 1 414 . 1 . 1 43 43 PHE HE2 H 1 7.141 0.020 . 1 . . . . A 43 PHE HE2 . 30736 1 415 . 1 . 1 43 43 PHE HZ H 1 7.504 0.020 . 1 . . . . A 43 PHE HZ . 30736 1 416 . 1 . 1 43 43 PHE C C 13 174.936 0.3 . 1 . . . . A 43 PHE C . 30736 1 417 . 1 . 1 43 43 PHE CA C 13 57.146 0.3 . 1 . . . . A 43 PHE CA . 30736 1 418 . 1 . 1 43 43 PHE CB C 13 46.972 0.3 . 1 . . . . A 43 PHE CB . 30736 1 419 . 1 . 1 43 43 PHE N N 15 120.705 0.3 . 1 . . . . A 43 PHE N . 30736 1 420 . 1 . 1 44 44 CYS H H 1 10.049 0.020 . 1 . . . . A 44 CYS H . 30736 1 421 . 1 . 1 44 44 CYS HA H 1 5.374 0.020 . 1 . . . . A 44 CYS HA . 30736 1 422 . 1 . 1 44 44 CYS HB2 H 1 3.763 0.020 . 2 . . . . A 44 CYS HB2 . 30736 1 423 . 1 . 1 44 44 CYS HB3 H 1 2.755 0.020 . 2 . . . . A 44 CYS HB3 . 30736 1 424 . 1 . 1 44 44 CYS C C 13 177.040 0.3 . 1 . . . . A 44 CYS C . 30736 1 425 . 1 . 1 44 44 CYS CA C 13 57.674 0.3 . 1 . . . . A 44 CYS CA . 30736 1 426 . 1 . 1 44 44 CYS CB C 13 31.412 0.3 . 1 . . . . A 44 CYS CB . 30736 1 427 . 1 . 1 44 44 CYS N N 15 120.298 0.3 . 1 . . . . A 44 CYS N . 30736 1 428 . 1 . 1 45 45 GLN H H 1 10.019 0.020 . 1 . . . . A 45 GLN H . 30736 1 429 . 1 . 1 45 45 GLN HA H 1 3.533 0.020 . 1 . . . . A 45 GLN HA . 30736 1 430 . 1 . 1 45 45 GLN HB2 H 1 2.319 0.020 . 2 . . . . A 45 GLN HB2 . 30736 1 431 . 1 . 1 45 45 GLN HB3 H 1 2.066 0.020 . 2 . . . . A 45 GLN HB3 . 30736 1 432 . 1 . 1 45 45 GLN HG2 H 1 2.479 0.020 . 2 . . . . A 45 GLN HG2 . 30736 1 433 . 1 . 1 45 45 GLN HG3 H 1 2.254 0.020 . 2 . . . . A 45 GLN HG3 . 30736 1 434 . 1 . 1 45 45 GLN C C 13 176.724 0.3 . 1 . . . . A 45 GLN C . 30736 1 435 . 1 . 1 45 45 GLN CA C 13 58.732 0.3 . 1 . . . . A 45 GLN CA . 30736 1 436 . 1 . 1 45 45 GLN CB C 13 27.581 0.3 . 1 . . . . A 45 GLN CB . 30736 1 437 . 1 . 1 45 45 GLN CG C 13 32.674 0.3 . 1 . . . . A 45 GLN CG . 30736 1 438 . 1 . 1 45 45 GLN N N 15 121.996 0.3 . 1 . . . . A 45 GLN N . 30736 1 439 . 1 . 1 46 46 LYS H H 1 8.069 0.020 . 1 . . . . A 46 LYS H . 30736 1 440 . 1 . 1 46 46 LYS HA H 1 4.047 0.020 . 1 . . . . A 46 LYS HA . 30736 1 441 . 1 . 1 46 46 LYS HB2 H 1 2.048 0.020 . 2 . . . . A 46 LYS HB2 . 30736 1 442 . 1 . 1 46 46 LYS HB3 H 1 1.950 0.020 . 2 . . . . A 46 LYS HB3 . 30736 1 443 . 1 . 1 46 46 LYS HG2 H 1 1.543 0.020 . 2 . . . . A 46 LYS HG2 . 30736 1 444 . 1 . 1 46 46 LYS HG3 H 1 1.461 0.020 . 2 . . . . A 46 LYS HG3 . 30736 1 445 . 1 . 1 46 46 LYS HD2 H 1 1.737 0.020 . 1 . . . . A 46 LYS HD2 . 30736 1 446 . 1 . 1 46 46 LYS HD3 H 1 1.737 0.020 . 1 . . . . A 46 LYS HD3 . 30736 1 447 . 1 . 1 46 46 LYS HE2 H 1 3.021 0.020 . 1 . . . . A 46 LYS HE2 . 30736 1 448 . 1 . 1 46 46 LYS HE3 H 1 3.021 0.020 . 1 . . . . A 46 LYS HE3 . 30736 1 449 . 1 . 1 46 46 LYS C C 13 179.924 0.3 . 1 . . . . A 46 LYS C . 30736 1 450 . 1 . 1 46 46 LYS CA C 13 60.155 0.3 . 1 . . . . A 46 LYS CA . 30736 1 451 . 1 . 1 46 46 LYS CB C 13 32.672 0.3 . 1 . . . . A 46 LYS CB . 30736 1 452 . 1 . 1 46 46 LYS CG C 13 25.329 0.3 . 1 . . . . A 46 LYS CG . 30736 1 453 . 1 . 1 46 46 LYS CD C 13 29.451 0.3 . 1 . . . . A 46 LYS CD . 30736 1 454 . 1 . 1 46 46 LYS CE C 13 41.949 0.3 . 1 . . . . A 46 LYS CE . 30736 1 455 . 1 . 1 46 46 LYS N N 15 120.737 0.3 . 1 . . . . A 46 LYS N . 30736 1 456 . 1 . 1 47 47 CYS H H 1 8.775 0.020 . 1 . . . . A 47 CYS H . 30736 1 457 . 1 . 1 47 47 CYS HA H 1 4.161 0.020 . 1 . . . . A 47 CYS HA . 30736 1 458 . 1 . 1 47 47 CYS HB2 H 1 3.500 0.020 . 2 . . . . A 47 CYS HB2 . 30736 1 459 . 1 . 1 47 47 CYS HB3 H 1 3.272 0.020 . 2 . . . . A 47 CYS HB3 . 30736 1 460 . 1 . 1 47 47 CYS C C 13 175.239 0.3 . 1 . . . . A 47 CYS C . 30736 1 461 . 1 . 1 47 47 CYS CA C 13 63.605 0.3 . 1 . . . . A 47 CYS CA . 30736 1 462 . 1 . 1 47 47 CYS CB C 13 30.790 0.3 . 1 . . . . A 47 CYS CB . 30736 1 463 . 1 . 1 47 47 CYS N N 15 120.629 0.3 . 1 . . . . A 47 CYS N . 30736 1 464 . 1 . 1 48 48 SER H H 1 7.643 0.020 . 1 . . . . A 48 SER H . 30736 1 465 . 1 . 1 48 48 SER HA H 1 4.963 0.020 . 1 . . . . A 48 SER HA . 30736 1 466 . 1 . 1 48 48 SER HB2 H 1 3.782 0.020 . 2 . . . . A 48 SER HB2 . 30736 1 467 . 1 . 1 48 48 SER HB3 H 1 3.111 0.020 . 2 . . . . A 48 SER HB3 . 30736 1 468 . 1 . 1 48 48 SER C C 13 173.097 0.3 . 1 . . . . A 48 SER C . 30736 1 469 . 1 . 1 48 48 SER CA C 13 56.457 0.3 . 1 . . . . A 48 SER CA . 30736 1 470 . 1 . 1 48 48 SER CB C 13 62.250 0.3 . 1 . . . . A 48 SER CB . 30736 1 471 . 1 . 1 48 48 SER N N 15 109.582 0.3 . 1 . . . . A 48 SER N . 30736 1 472 . 1 . 1 49 49 ARG H H 1 6.393 0.020 . 1 . . . . A 49 ARG H . 30736 1 473 . 1 . 1 49 49 ARG HA H 1 4.092 0.020 . 1 . . . . A 49 ARG HA . 30736 1 474 . 1 . 1 49 49 ARG HB2 H 1 1.653 0.020 . 1 . . . . A 49 ARG HB2 . 30736 1 475 . 1 . 1 49 49 ARG HB3 H 1 1.653 0.020 . 1 . . . . A 49 ARG HB3 . 30736 1 476 . 1 . 1 49 49 ARG HG2 H 1 0.907 0.020 . 2 . . . . A 49 ARG HG2 . 30736 1 477 . 1 . 1 49 49 ARG HG3 H 1 0.096 0.020 . 2 . . . . A 49 ARG HG3 . 30736 1 478 . 1 . 1 49 49 ARG HD2 H 1 3.015 0.020 . 2 . . . . A 49 ARG HD2 . 30736 1 479 . 1 . 1 49 49 ARG HD3 H 1 2.781 0.020 . 2 . . . . A 49 ARG HD3 . 30736 1 480 . 1 . 1 49 49 ARG C C 13 174.143 0.3 . 1 . . . . A 49 ARG C . 30736 1 481 . 1 . 1 49 49 ARG CA C 13 55.898 0.3 . 1 . . . . A 49 ARG CA . 30736 1 482 . 1 . 1 49 49 ARG CB C 13 28.422 0.3 . 1 . . . . A 49 ARG CB . 30736 1 483 . 1 . 1 49 49 ARG CG C 13 25.249 0.3 . 1 . . . . A 49 ARG CG . 30736 1 484 . 1 . 1 49 49 ARG CD C 13 43.501 0.3 . 1 . . . . A 49 ARG CD . 30736 1 485 . 1 . 1 49 49 ARG N N 15 117.413 0.3 . 1 . . . . A 49 ARG N . 30736 1 486 . 1 . 1 50 50 PHE H H 1 6.925 0.020 . 1 . . . . A 50 PHE H . 30736 1 487 . 1 . 1 50 50 PHE HA H 1 4.159 0.020 . 1 . . . . A 50 PHE HA . 30736 1 488 . 1 . 1 50 50 PHE HB2 H 1 2.697 0.020 . 2 . . . . A 50 PHE HB2 . 30736 1 489 . 1 . 1 50 50 PHE HB3 H 1 2.345 0.020 . 2 . . . . A 50 PHE HB3 . 30736 1 490 . 1 . 1 50 50 PHE HD1 H 1 6.462 0.020 . 1 . . . . A 50 PHE HD1 . 30736 1 491 . 1 . 1 50 50 PHE HD2 H 1 6.462 0.020 . 1 . . . . A 50 PHE HD2 . 30736 1 492 . 1 . 1 50 50 PHE HE1 H 1 7.062 0.020 . 1 . . . . A 50 PHE HE1 . 30736 1 493 . 1 . 1 50 50 PHE HE2 H 1 7.062 0.020 . 1 . . . . A 50 PHE HE2 . 30736 1 494 . 1 . 1 50 50 PHE HZ H 1 7.151 0.020 . 1 . . . . A 50 PHE HZ . 30736 1 495 . 1 . 1 50 50 PHE C C 13 174.989 0.3 . 1 . . . . A 50 PHE C . 30736 1 496 . 1 . 1 50 50 PHE CA C 13 56.654 0.3 . 1 . . . . A 50 PHE CA . 30736 1 497 . 1 . 1 50 50 PHE CB C 13 40.687 0.3 . 1 . . . . A 50 PHE CB . 30736 1 498 . 1 . 1 50 50 PHE N N 15 121.124 0.3 . 1 . . . . A 50 PHE N . 30736 1 499 . 1 . 1 51 51 GLN H H 1 8.316 0.020 . 1 . . . . A 51 GLN H . 30736 1 500 . 1 . 1 51 51 GLN HA H 1 5.427 0.020 . 1 . . . . A 51 GLN HA . 30736 1 501 . 1 . 1 51 51 GLN HB2 H 1 1.753 0.020 . 2 . . . . A 51 GLN HB2 . 30736 1 502 . 1 . 1 51 51 GLN HB3 H 1 1.721 0.020 . 2 . . . . A 51 GLN HB3 . 30736 1 503 . 1 . 1 51 51 GLN HG2 H 1 2.154 0.020 . 2 . . . . A 51 GLN HG2 . 30736 1 504 . 1 . 1 51 51 GLN HG3 H 1 2.050 0.020 . 2 . . . . A 51 GLN HG3 . 30736 1 505 . 1 . 1 51 51 GLN C C 13 175.690 0.3 . 1 . . . . A 51 GLN C . 30736 1 506 . 1 . 1 51 51 GLN CA C 13 54.033 0.3 . 1 . . . . A 51 GLN CA . 30736 1 507 . 1 . 1 51 51 GLN CB C 13 32.750 0.3 . 1 . . . . A 51 GLN CB . 30736 1 508 . 1 . 1 51 51 GLN CG C 13 33.660 0.3 . 1 . . . . A 51 GLN CG . 30736 1 509 . 1 . 1 51 51 GLN N N 15 117.517 0.3 . 1 . . . . A 51 GLN N . 30736 1 510 . 1 . 1 52 52 SER H H 1 9.107 0.020 . 1 . . . . A 52 SER H . 30736 1 511 . 1 . 1 52 52 SER HA H 1 4.657 0.020 . 1 . . . . A 52 SER HA . 30736 1 512 . 1 . 1 52 52 SER HB2 H 1 3.702 0.020 . 2 . . . . A 52 SER HB2 . 30736 1 513 . 1 . 1 52 52 SER HB3 H 1 3.379 0.020 . 2 . . . . A 52 SER HB3 . 30736 1 514 . 1 . 1 52 52 SER C C 13 174.478 0.3 . 1 . . . . A 52 SER C . 30736 1 515 . 1 . 1 52 52 SER CA C 13 57.901 0.3 . 1 . . . . A 52 SER CA . 30736 1 516 . 1 . 1 52 52 SER CB C 13 66.106 0.3 . 1 . . . . A 52 SER CB . 30736 1 517 . 1 . 1 52 52 SER N N 15 113.621 0.3 . 1 . . . . A 52 SER N . 30736 1 518 . 1 . 1 53 53 GLU H H 1 8.924 0.020 . 1 . . . . A 53 GLU H . 30736 1 519 . 1 . 1 53 53 GLU HA H 1 4.286 0.020 . 1 . . . . A 53 GLU HA . 30736 1 520 . 1 . 1 53 53 GLU HB2 H 1 1.996 0.020 . 1 . . . . A 53 GLU HB2 . 30736 1 521 . 1 . 1 53 53 GLU HB3 H 1 1.996 0.020 . 1 . . . . A 53 GLU HB3 . 30736 1 522 . 1 . 1 53 53 GLU HG2 H 1 2.035 0.020 . 1 . . . . A 53 GLU HG2 . 30736 1 523 . 1 . 1 53 53 GLU HG3 H 1 2.035 0.020 . 1 . . . . A 53 GLU HG3 . 30736 1 524 . 1 . 1 53 53 GLU C C 13 177.194 0.3 . 1 . . . . A 53 GLU C . 30736 1 525 . 1 . 1 53 53 GLU CA C 13 57.578 0.3 . 1 . . . . A 53 GLU CA . 30736 1 526 . 1 . 1 53 53 GLU CB C 13 29.229 0.3 . 1 . . . . A 53 GLU CB . 30736 1 527 . 1 . 1 53 53 GLU CG C 13 36.076 0.3 . 1 . . . . A 53 GLU CG . 30736 1 528 . 1 . 1 53 53 GLU N N 15 126.470 0.3 . 1 . . . . A 53 GLU N . 30736 1 529 . 1 . 1 54 54 ILE H H 1 8.259 0.020 . 1 . . . . A 54 ILE H . 30736 1 530 . 1 . 1 54 54 ILE HA H 1 4.417 0.020 . 1 . . . . A 54 ILE HA . 30736 1 531 . 1 . 1 54 54 ILE HB H 1 1.859 0.020 . 1 . . . . A 54 ILE HB . 30736 1 532 . 1 . 1 54 54 ILE HG12 H 1 1.455 0.020 . 2 . . . . A 54 ILE HG12 . 30736 1 533 . 1 . 1 54 54 ILE HG13 H 1 0.857 0.020 . 2 . . . . A 54 ILE HG13 . 30736 1 534 . 1 . 1 54 54 ILE HG21 H 1 0.948 0.020 . 1 . . . . A 54 ILE HG21 . 30736 1 535 . 1 . 1 54 54 ILE HG22 H 1 0.948 0.020 . 1 . . . . A 54 ILE HG22 . 30736 1 536 . 1 . 1 54 54 ILE HG23 H 1 0.948 0.020 . 1 . . . . A 54 ILE HG23 . 30736 1 537 . 1 . 1 54 54 ILE HD11 H 1 0.668 0.020 . 1 . . . . A 54 ILE HD11 . 30736 1 538 . 1 . 1 54 54 ILE HD12 H 1 0.668 0.020 . 1 . . . . A 54 ILE HD12 . 30736 1 539 . 1 . 1 54 54 ILE HD13 H 1 0.668 0.020 . 1 . . . . A 54 ILE HD13 . 30736 1 540 . 1 . 1 54 54 ILE C C 13 176.247 0.3 . 1 . . . . A 54 ILE C . 30736 1 541 . 1 . 1 54 54 ILE CA C 13 61.004 0.3 . 1 . . . . A 54 ILE CA . 30736 1 542 . 1 . 1 54 54 ILE CB C 13 39.157 0.3 . 1 . . . . A 54 ILE CB . 30736 1 543 . 1 . 1 54 54 ILE CG1 C 13 25.967 0.3 . 1 . . . . A 54 ILE CG1 . 30736 1 544 . 1 . 1 54 54 ILE CG2 C 13 19.344 0.3 . 1 . . . . A 54 ILE CG2 . 30736 1 545 . 1 . 1 54 54 ILE CD1 C 13 14.616 0.3 . 1 . . . . A 54 ILE CD1 . 30736 1 546 . 1 . 1 54 54 ILE N N 15 120.598 0.3 . 1 . . . . A 54 ILE N . 30736 1 547 . 1 . 1 55 55 LYS H H 1 9.379 0.020 . 1 . . . . A 55 LYS H . 30736 1 548 . 1 . 1 55 55 LYS HA H 1 4.068 0.020 . 1 . . . . A 55 LYS HA . 30736 1 549 . 1 . 1 55 55 LYS HB2 H 1 1.802 0.020 . 1 . . . . A 55 LYS HB2 . 30736 1 550 . 1 . 1 55 55 LYS HB3 H 1 1.802 0.020 . 1 . . . . A 55 LYS HB3 . 30736 1 551 . 1 . 1 55 55 LYS HG2 H 1 1.477 0.020 . 2 . . . . A 55 LYS HG2 . 30736 1 552 . 1 . 1 55 55 LYS HG3 H 1 1.417 0.020 . 2 . . . . A 55 LYS HG3 . 30736 1 553 . 1 . 1 55 55 LYS HD2 H 1 1.656 0.020 . 1 . . . . A 55 LYS HD2 . 30736 1 554 . 1 . 1 55 55 LYS HD3 H 1 1.656 0.020 . 1 . . . . A 55 LYS HD3 . 30736 1 555 . 1 . 1 55 55 LYS HE2 H 1 2.961 0.020 . 1 . . . . A 55 LYS HE2 . 30736 1 556 . 1 . 1 55 55 LYS HE3 H 1 2.961 0.020 . 1 . . . . A 55 LYS HE3 . 30736 1 557 . 1 . 1 55 55 LYS C C 13 181.060 0.3 . 1 . . . . A 55 LYS C . 30736 1 558 . 1 . 1 55 55 LYS CA C 13 60.162 0.3 . 1 . . . . A 55 LYS CA . 30736 1 559 . 1 . 1 55 55 LYS CB C 13 32.006 0.3 . 1 . . . . A 55 LYS CB . 30736 1 560 . 1 . 1 55 55 LYS CG C 13 25.329 0.3 . 1 . . . . A 55 LYS CG . 30736 1 561 . 1 . 1 55 55 LYS CD C 13 29.180 0.3 . 1 . . . . A 55 LYS CD . 30736 1 562 . 1 . 1 55 55 LYS CE C 13 42.080 0.3 . 1 . . . . A 55 LYS CE . 30736 1 563 . 1 . 1 55 55 LYS N N 15 132.163 0.3 . 1 . . . . A 55 LYS N . 30736 1 564 . 1 . 1 56 56 ARG H H 1 9.229 0.020 . 1 . . . . A 56 ARG H . 30736 1 565 . 1 . 1 56 56 ARG HA H 1 4.147 0.020 . 1 . . . . A 56 ARG HA . 30736 1 566 . 1 . 1 56 56 ARG HB2 H 1 2.014 0.020 . 2 . . . . A 56 ARG HB2 . 30736 1 567 . 1 . 1 56 56 ARG HB3 H 1 1.670 0.020 . 2 . . . . A 56 ARG HB3 . 30736 1 568 . 1 . 1 56 56 ARG HG2 H 1 1.526 0.020 . 1 . . . . A 56 ARG HG2 . 30736 1 569 . 1 . 1 56 56 ARG HG3 H 1 1.526 0.020 . 1 . . . . A 56 ARG HG3 . 30736 1 570 . 1 . 1 56 56 ARG HD2 H 1 3.300 0.020 . 2 . . . . A 56 ARG HD2 . 30736 1 571 . 1 . 1 56 56 ARG HD3 H 1 3.197 0.020 . 2 . . . . A 56 ARG HD3 . 30736 1 572 . 1 . 1 56 56 ARG C C 13 176.539 0.3 . 1 . . . . A 56 ARG C . 30736 1 573 . 1 . 1 56 56 ARG CA C 13 58.832 0.3 . 1 . . . . A 56 ARG CA . 30736 1 574 . 1 . 1 56 56 ARG CB C 13 30.224 0.3 . 1 . . . . A 56 ARG CB . 30736 1 575 . 1 . 1 56 56 ARG CG C 13 27.966 0.3 . 1 . . . . A 56 ARG CG . 30736 1 576 . 1 . 1 56 56 ARG CD C 13 42.932 0.3 . 1 . . . . A 56 ARG CD . 30736 1 577 . 1 . 1 56 56 ARG N N 15 119.935 0.3 . 1 . . . . A 56 ARG N . 30736 1 578 . 1 . 1 57 57 LEU H H 1 6.858 0.020 . 1 . . . . A 57 LEU H . 30736 1 579 . 1 . 1 57 57 LEU HA H 1 4.536 0.020 . 1 . . . . A 57 LEU HA . 30736 1 580 . 1 . 1 57 57 LEU HB2 H 1 1.819 0.020 . 2 . . . . A 57 LEU HB2 . 30736 1 581 . 1 . 1 57 57 LEU HB3 H 1 1.497 0.020 . 2 . . . . A 57 LEU HB3 . 30736 1 582 . 1 . 1 57 57 LEU HG H 1 1.474 0.020 . 1 . . . . A 57 LEU HG . 30736 1 583 . 1 . 1 57 57 LEU HD11 H 1 1.062 0.020 . 2 . . . . A 57 LEU HD11 . 30736 1 584 . 1 . 1 57 57 LEU HD12 H 1 1.062 0.020 . 2 . . . . A 57 LEU HD12 . 30736 1 585 . 1 . 1 57 57 LEU HD13 H 1 1.062 0.020 . 2 . . . . A 57 LEU HD13 . 30736 1 586 . 1 . 1 57 57 LEU HD21 H 1 0.915 0.020 . 2 . . . . A 57 LEU HD21 . 30736 1 587 . 1 . 1 57 57 LEU HD22 H 1 0.915 0.020 . 2 . . . . A 57 LEU HD22 . 30736 1 588 . 1 . 1 57 57 LEU HD23 H 1 0.915 0.020 . 2 . . . . A 57 LEU HD23 . 30736 1 589 . 1 . 1 57 57 LEU C C 13 175.540 0.3 . 1 . . . . A 57 LEU C . 30736 1 590 . 1 . 1 57 57 LEU CA C 13 53.579 0.3 . 1 . . . . A 57 LEU CA . 30736 1 591 . 1 . 1 57 57 LEU CB C 13 42.996 0.3 . 1 . . . . A 57 LEU CB . 30736 1 592 . 1 . 1 57 57 LEU CG C 13 27.200 0.3 . 1 . . . . A 57 LEU CG . 30736 1 593 . 1 . 1 57 57 LEU CD1 C 13 25.955 0.3 . 1 . . . . A 57 LEU CD1 . 30736 1 594 . 1 . 1 57 57 LEU CD2 C 13 22.037 0.3 . 1 . . . . A 57 LEU CD2 . 30736 1 595 . 1 . 1 57 57 LEU N N 15 116.002 0.3 . 1 . . . . A 57 LEU N . 30736 1 596 . 1 . 1 58 58 LYS H H 1 8.146 0.020 . 1 . . . . A 58 LYS H . 30736 1 597 . 1 . 1 58 58 LYS HA H 1 3.892 0.020 . 1 . . . . A 58 LYS HA . 30736 1 598 . 1 . 1 58 58 LYS HB2 H 1 2.090 0.020 . 2 . . . . A 58 LYS HB2 . 30736 1 599 . 1 . 1 58 58 LYS HB3 H 1 1.968 0.020 . 2 . . . . A 58 LYS HB3 . 30736 1 600 . 1 . 1 58 58 LYS HG2 H 1 1.386 0.020 . 1 . . . . A 58 LYS HG2 . 30736 1 601 . 1 . 1 58 58 LYS HG3 H 1 1.386 0.020 . 1 . . . . A 58 LYS HG3 . 30736 1 602 . 1 . 1 58 58 LYS HD2 H 1 1.682 0.020 . 1 . . . . A 58 LYS HD2 . 30736 1 603 . 1 . 1 58 58 LYS HD3 H 1 1.682 0.020 . 1 . . . . A 58 LYS HD3 . 30736 1 604 . 1 . 1 58 58 LYS HE2 H 1 3.018 0.020 . 1 . . . . A 58 LYS HE2 . 30736 1 605 . 1 . 1 58 58 LYS HE3 H 1 3.018 0.020 . 1 . . . . A 58 LYS HE3 . 30736 1 606 . 1 . 1 58 58 LYS C C 13 175.562 0.3 . 1 . . . . A 58 LYS C . 30736 1 607 . 1 . 1 58 58 LYS CA C 13 57.362 0.3 . 1 . . . . A 58 LYS CA . 30736 1 608 . 1 . 1 58 58 LYS CB C 13 28.968 0.3 . 1 . . . . A 58 LYS CB . 30736 1 609 . 1 . 1 58 58 LYS CG C 13 25.194 0.3 . 1 . . . . A 58 LYS CG . 30736 1 610 . 1 . 1 58 58 LYS CD C 13 28.405 0.3 . 1 . . . . A 58 LYS CD . 30736 1 611 . 1 . 1 58 58 LYS CE C 13 42.333 0.3 . 1 . . . . A 58 LYS CE . 30736 1 612 . 1 . 1 58 58 LYS N N 15 115.598 0.3 . 1 . . . . A 58 LYS N . 30736 1 613 . 1 . 1 59 59 ILE H H 1 7.668 0.020 . 1 . . . . A 59 ILE H . 30736 1 614 . 1 . 1 59 59 ILE HA H 1 4.304 0.020 . 1 . . . . A 59 ILE HA . 30736 1 615 . 1 . 1 59 59 ILE HB H 1 1.722 0.020 . 1 . . . . A 59 ILE HB . 30736 1 616 . 1 . 1 59 59 ILE HG12 H 1 1.601 0.020 . 2 . . . . A 59 ILE HG12 . 30736 1 617 . 1 . 1 59 59 ILE HG13 H 1 0.995 0.020 . 2 . . . . A 59 ILE HG13 . 30736 1 618 . 1 . 1 59 59 ILE HG21 H 1 1.141 0.020 . 1 . . . . A 59 ILE HG21 . 30736 1 619 . 1 . 1 59 59 ILE HG22 H 1 1.141 0.020 . 1 . . . . A 59 ILE HG22 . 30736 1 620 . 1 . 1 59 59 ILE HG23 H 1 1.141 0.020 . 1 . . . . A 59 ILE HG23 . 30736 1 621 . 1 . 1 59 59 ILE HD11 H 1 0.941 0.020 . 1 . . . . A 59 ILE HD11 . 30736 1 622 . 1 . 1 59 59 ILE HD12 H 1 0.941 0.020 . 1 . . . . A 59 ILE HD12 . 30736 1 623 . 1 . 1 59 59 ILE HD13 H 1 0.941 0.020 . 1 . . . . A 59 ILE HD13 . 30736 1 624 . 1 . 1 59 59 ILE C C 13 176.743 0.3 . 1 . . . . A 59 ILE C . 30736 1 625 . 1 . 1 59 59 ILE CA C 13 61.291 0.3 . 1 . . . . A 59 ILE CA . 30736 1 626 . 1 . 1 59 59 ILE CB C 13 38.759 0.3 . 1 . . . . A 59 ILE CB . 30736 1 627 . 1 . 1 59 59 ILE CG1 C 13 26.909 0.3 . 1 . . . . A 59 ILE CG1 . 30736 1 628 . 1 . 1 59 59 ILE CG2 C 13 18.131 0.3 . 1 . . . . A 59 ILE CG2 . 30736 1 629 . 1 . 1 59 59 ILE CD1 C 13 14.074 0.3 . 1 . . . . A 59 ILE CD1 . 30736 1 630 . 1 . 1 59 59 ILE N N 15 119.216 0.3 . 1 . . . . A 59 ILE N . 30736 1 631 . 1 . 1 60 60 SER H H 1 8.717 0.020 . 1 . . . . A 60 SER H . 30736 1 632 . 1 . 1 60 60 SER HA H 1 4.518 0.020 . 1 . . . . A 60 SER HA . 30736 1 633 . 1 . 1 60 60 SER HB2 H 1 4.003 0.020 . 2 . . . . A 60 SER HB2 . 30736 1 634 . 1 . 1 60 60 SER HB3 H 1 3.784 0.020 . 2 . . . . A 60 SER HB3 . 30736 1 635 . 1 . 1 60 60 SER C C 13 173.303 0.3 . 1 . . . . A 60 SER C . 30736 1 636 . 1 . 1 60 60 SER CA C 13 58.411 0.3 . 1 . . . . A 60 SER CA . 30736 1 637 . 1 . 1 60 60 SER CB C 13 63.565 0.3 . 1 . . . . A 60 SER CB . 30736 1 638 . 1 . 1 60 60 SER N N 15 123.251 0.3 . 1 . . . . A 60 SER N . 30736 1 639 . 1 . 1 61 61 SER H H 1 7.461 0.020 . 1 . . . . A 61 SER H . 30736 1 640 . 1 . 1 61 61 SER C C 13 170.984 0.3 . 1 . . . . A 61 SER C . 30736 1 641 . 1 . 1 61 61 SER CA C 13 55.712 0.3 . 1 . . . . A 61 SER CA . 30736 1 642 . 1 . 1 61 61 SER CB C 13 63.736 0.3 . 1 . . . . A 61 SER CB . 30736 1 643 . 1 . 1 61 61 SER N N 15 117.401 0.3 . 1 . . . . A 61 SER N . 30736 1 644 . 1 . 1 62 62 PRO HA H 1 3.918 0.020 . 1 . . . . A 62 PRO HA . 30736 1 645 . 1 . 1 62 62 PRO HB2 H 1 1.903 0.020 . 2 . . . . A 62 PRO HB2 . 30736 1 646 . 1 . 1 62 62 PRO HB3 H 1 1.785 0.020 . 2 . . . . A 62 PRO HB3 . 30736 1 647 . 1 . 1 62 62 PRO HG2 H 1 2.117 0.020 . 2 . . . . A 62 PRO HG2 . 30736 1 648 . 1 . 1 62 62 PRO HG3 H 1 1.903 0.020 . 2 . . . . A 62 PRO HG3 . 30736 1 649 . 1 . 1 62 62 PRO HD2 H 1 3.946 0.020 . 2 . . . . A 62 PRO HD2 . 30736 1 650 . 1 . 1 62 62 PRO HD3 H 1 3.579 0.020 . 2 . . . . A 62 PRO HD3 . 30736 1 651 . 1 . 1 62 62 PRO C C 13 176.464 0.3 . 1 . . . . A 62 PRO C . 30736 1 652 . 1 . 1 62 62 PRO CA C 13 63.379 0.3 . 1 . . . . A 62 PRO CA . 30736 1 653 . 1 . 1 62 62 PRO CB C 13 32.185 0.3 . 1 . . . . A 62 PRO CB . 30736 1 654 . 1 . 1 62 62 PRO CG C 13 28.108 0.3 . 1 . . . . A 62 PRO CG . 30736 1 655 . 1 . 1 62 62 PRO CD C 13 50.470 0.3 . 1 . . . . A 62 PRO CD . 30736 1 656 . 1 . 1 63 63 VAL H H 1 8.098 0.020 . 1 . . . . A 63 VAL H . 30736 1 657 . 1 . 1 63 63 VAL HA H 1 4.707 0.020 . 1 . . . . A 63 VAL HA . 30736 1 658 . 1 . 1 63 63 VAL HB H 1 2.272 0.020 . 1 . . . . A 63 VAL HB . 30736 1 659 . 1 . 1 63 63 VAL HG11 H 1 0.988 0.020 . 2 . . . . A 63 VAL HG11 . 30736 1 660 . 1 . 1 63 63 VAL HG12 H 1 0.988 0.020 . 2 . . . . A 63 VAL HG12 . 30736 1 661 . 1 . 1 63 63 VAL HG13 H 1 0.988 0.020 . 2 . . . . A 63 VAL HG13 . 30736 1 662 . 1 . 1 63 63 VAL HG21 H 1 0.947 0.020 . 2 . . . . A 63 VAL HG21 . 30736 1 663 . 1 . 1 63 63 VAL HG22 H 1 0.947 0.020 . 2 . . . . A 63 VAL HG22 . 30736 1 664 . 1 . 1 63 63 VAL HG23 H 1 0.947 0.020 . 2 . . . . A 63 VAL HG23 . 30736 1 665 . 1 . 1 63 63 VAL C C 13 174.483 0.3 . 1 . . . . A 63 VAL C . 30736 1 666 . 1 . 1 63 63 VAL CA C 13 59.125 0.3 . 1 . . . . A 63 VAL CA . 30736 1 667 . 1 . 1 63 63 VAL CB C 13 36.667 0.3 . 1 . . . . A 63 VAL CB . 30736 1 668 . 1 . 1 63 63 VAL CG1 C 13 22.063 0.3 . 1 . . . . A 63 VAL CG1 . 30736 1 669 . 1 . 1 63 63 VAL CG2 C 13 18.888 0.3 . 1 . . . . A 63 VAL CG2 . 30736 1 670 . 1 . 1 63 63 VAL N N 15 117.726 0.3 . 1 . . . . A 63 VAL N . 30736 1 671 . 1 . 1 64 64 ARG H H 1 8.174 0.020 . 1 . . . . A 64 ARG H . 30736 1 672 . 1 . 1 64 64 ARG HA H 1 4.447 0.020 . 1 . . . . A 64 ARG HA . 30736 1 673 . 1 . 1 64 64 ARG HB2 H 1 2.015 0.020 . 2 . . . . A 64 ARG HB2 . 30736 1 674 . 1 . 1 64 64 ARG HB3 H 1 1.801 0.020 . 2 . . . . A 64 ARG HB3 . 30736 1 675 . 1 . 1 64 64 ARG HG2 H 1 1.178 0.020 . 1 . . . . A 64 ARG HG2 . 30736 1 676 . 1 . 1 64 64 ARG HG3 H 1 1.178 0.020 . 1 . . . . A 64 ARG HG3 . 30736 1 677 . 1 . 1 64 64 ARG HD2 H 1 3.289 0.020 . 1 . . . . A 64 ARG HD2 . 30736 1 678 . 1 . 1 64 64 ARG HD3 H 1 3.289 0.020 . 1 . . . . A 64 ARG HD3 . 30736 1 679 . 1 . 1 64 64 ARG C C 13 175.517 0.3 . 1 . . . . A 64 ARG C . 30736 1 680 . 1 . 1 64 64 ARG CA C 13 57.718 0.3 . 1 . . . . A 64 ARG CA . 30736 1 681 . 1 . 1 64 64 ARG CB C 13 31.153 0.3 . 1 . . . . A 64 ARG CB . 30736 1 682 . 1 . 1 64 64 ARG CG C 13 28.155 0.3 . 1 . . . . A 64 ARG CG . 30736 1 683 . 1 . 1 64 64 ARG CD C 13 43.193 0.3 . 1 . . . . A 64 ARG CD . 30736 1 684 . 1 . 1 64 64 ARG N N 15 121.168 0.3 . 1 . . . . A 64 ARG N . 30736 1 685 . 1 . 1 65 65 VAL H H 1 8.127 0.020 . 1 . . . . A 65 VAL H . 30736 1 686 . 1 . 1 65 65 VAL HA H 1 5.935 0.020 . 1 . . . . A 65 VAL HA . 30736 1 687 . 1 . 1 65 65 VAL HB H 1 2.315 0.020 . 1 . . . . A 65 VAL HB . 30736 1 688 . 1 . 1 65 65 VAL HG11 H 1 0.958 0.020 . 2 . . . . A 65 VAL HG11 . 30736 1 689 . 1 . 1 65 65 VAL HG12 H 1 0.958 0.020 . 2 . . . . A 65 VAL HG12 . 30736 1 690 . 1 . 1 65 65 VAL HG13 H 1 0.958 0.020 . 2 . . . . A 65 VAL HG13 . 30736 1 691 . 1 . 1 65 65 VAL HG21 H 1 0.751 0.020 . 2 . . . . A 65 VAL HG21 . 30736 1 692 . 1 . 1 65 65 VAL HG22 H 1 0.751 0.020 . 2 . . . . A 65 VAL HG22 . 30736 1 693 . 1 . 1 65 65 VAL HG23 H 1 0.751 0.020 . 2 . . . . A 65 VAL HG23 . 30736 1 694 . 1 . 1 65 65 VAL C C 13 173.959 0.3 . 1 . . . . A 65 VAL C . 30736 1 695 . 1 . 1 65 65 VAL CA C 13 57.780 0.3 . 1 . . . . A 65 VAL CA . 30736 1 696 . 1 . 1 65 65 VAL CB C 13 37.865 0.3 . 1 . . . . A 65 VAL CB . 30736 1 697 . 1 . 1 65 65 VAL CG1 C 13 22.667 0.3 . 1 . . . . A 65 VAL CG1 . 30736 1 698 . 1 . 1 65 65 VAL CG2 C 13 19.370 0.3 . 1 . . . . A 65 VAL CG2 . 30736 1 699 . 1 . 1 65 65 VAL N N 15 117.939 0.3 . 1 . . . . A 65 VAL N . 30736 1 700 . 1 . 1 66 66 CYS H H 1 8.712 0.020 . 1 . . . . A 66 CYS H . 30736 1 701 . 1 . 1 66 66 CYS HA H 1 4.742 0.020 . 1 . . . . A 66 CYS HA . 30736 1 702 . 1 . 1 66 66 CYS HB2 H 1 2.237 0.020 . 2 . . . . A 66 CYS HB2 . 30736 1 703 . 1 . 1 66 66 CYS HB3 H 1 1.152 0.020 . 2 . . . . A 66 CYS HB3 . 30736 1 704 . 1 . 1 66 66 CYS C C 13 175.206 0.3 . 1 . . . . A 66 CYS C . 30736 1 705 . 1 . 1 66 66 CYS CA C 13 56.524 0.3 . 1 . . . . A 66 CYS CA . 30736 1 706 . 1 . 1 66 66 CYS CB C 13 31.105 0.3 . 1 . . . . A 66 CYS CB . 30736 1 707 . 1 . 1 66 66 CYS N N 15 116.679 0.3 . 1 . . . . A 66 CYS N . 30736 1 708 . 1 . 1 67 67 GLN H H 1 7.831 0.020 . 1 . . . . A 67 GLN H . 30736 1 709 . 1 . 1 67 67 GLN HA H 1 2.802 0.020 . 1 . . . . A 67 GLN HA . 30736 1 710 . 1 . 1 67 67 GLN HB2 H 1 2.054 0.020 . 1 . . . . A 67 GLN HB2 . 30736 1 711 . 1 . 1 67 67 GLN HB3 H 1 2.054 0.020 . 1 . . . . A 67 GLN HB3 . 30736 1 712 . 1 . 1 67 67 GLN HG2 H 1 2.225 0.020 . 2 . . . . A 67 GLN HG2 . 30736 1 713 . 1 . 1 67 67 GLN HG3 H 1 1.845 0.020 . 2 . . . . A 67 GLN HG3 . 30736 1 714 . 1 . 1 67 67 GLN C C 13 177.033 0.3 . 1 . . . . A 67 GLN C . 30736 1 715 . 1 . 1 67 67 GLN CA C 13 59.595 0.3 . 1 . . . . A 67 GLN CA . 30736 1 716 . 1 . 1 67 67 GLN CB C 13 29.469 0.3 . 1 . . . . A 67 GLN CB . 30736 1 717 . 1 . 1 67 67 GLN CG C 13 33.966 0.3 . 1 . . . . A 67 GLN CG . 30736 1 718 . 1 . 1 67 67 GLN N N 15 118.396 0.3 . 1 . . . . A 67 GLN N . 30736 1 719 . 1 . 1 68 68 ASN H H 1 8.246 0.020 . 1 . . . . A 68 ASN H . 30736 1 720 . 1 . 1 68 68 ASN HA H 1 4.465 0.020 . 1 . . . . A 68 ASN HA . 30736 1 721 . 1 . 1 68 68 ASN HB2 H 1 2.946 0.020 . 2 . . . . A 68 ASN HB2 . 30736 1 722 . 1 . 1 68 68 ASN HB3 H 1 2.855 0.020 . 2 . . . . A 68 ASN HB3 . 30736 1 723 . 1 . 1 68 68 ASN C C 13 178.477 0.3 . 1 . . . . A 68 ASN C . 30736 1 724 . 1 . 1 68 68 ASN CA C 13 56.615 0.3 . 1 . . . . A 68 ASN CA . 30736 1 725 . 1 . 1 68 68 ASN CB C 13 38.564 0.3 . 1 . . . . A 68 ASN CB . 30736 1 726 . 1 . 1 68 68 ASN N N 15 117.245 0.3 . 1 . . . . A 68 ASN N . 30736 1 727 . 1 . 1 69 69 CYS H H 1 8.998 0.020 . 1 . . . . A 69 CYS H . 30736 1 728 . 1 . 1 69 69 CYS HA H 1 3.913 0.020 . 1 . . . . A 69 CYS HA . 30736 1 729 . 1 . 1 69 69 CYS HB2 H 1 3.156 0.020 . 2 . . . . A 69 CYS HB2 . 30736 1 730 . 1 . 1 69 69 CYS HB3 H 1 2.568 0.020 . 2 . . . . A 69 CYS HB3 . 30736 1 731 . 1 . 1 69 69 CYS C C 13 176.693 0.3 . 1 . . . . A 69 CYS C . 30736 1 732 . 1 . 1 69 69 CYS CA C 13 65.778 0.3 . 1 . . . . A 69 CYS CA . 30736 1 733 . 1 . 1 69 69 CYS CB C 13 29.081 0.3 . 1 . . . . A 69 CYS CB . 30736 1 734 . 1 . 1 69 69 CYS N N 15 122.913 0.3 . 1 . . . . A 69 CYS N . 30736 1 735 . 1 . 1 70 70 TYR H H 1 8.852 0.020 . 1 . . . . A 70 TYR H . 30736 1 736 . 1 . 1 70 70 TYR HA H 1 3.660 0.020 . 1 . . . . A 70 TYR HA . 30736 1 737 . 1 . 1 70 70 TYR HB2 H 1 2.622 0.020 . 2 . . . . A 70 TYR HB2 . 30736 1 738 . 1 . 1 70 70 TYR HB3 H 1 2.476 0.020 . 2 . . . . A 70 TYR HB3 . 30736 1 739 . 1 . 1 70 70 TYR HD1 H 1 6.294 0.020 . 1 . . . . A 70 TYR HD1 . 30736 1 740 . 1 . 1 70 70 TYR HD2 H 1 6.294 0.020 . 1 . . . . A 70 TYR HD2 . 30736 1 741 . 1 . 1 70 70 TYR HE1 H 1 6.802 0.020 . 1 . . . . A 70 TYR HE1 . 30736 1 742 . 1 . 1 70 70 TYR HE2 H 1 6.802 0.020 . 1 . . . . A 70 TYR HE2 . 30736 1 743 . 1 . 1 70 70 TYR C C 13 177.598 0.3 . 1 . . . . A 70 TYR C . 30736 1 744 . 1 . 1 70 70 TYR CA C 13 62.844 0.3 . 1 . . . . A 70 TYR CA . 30736 1 745 . 1 . 1 70 70 TYR CB C 13 37.692 0.3 . 1 . . . . A 70 TYR CB . 30736 1 746 . 1 . 1 70 70 TYR N N 15 119.695 0.3 . 1 . . . . A 70 TYR N . 30736 1 747 . 1 . 1 71 71 TYR H H 1 7.772 0.020 . 1 . . . . A 71 TYR H . 30736 1 748 . 1 . 1 71 71 TYR HA H 1 3.978 0.020 . 1 . . . . A 71 TYR HA . 30736 1 749 . 1 . 1 71 71 TYR HB2 H 1 3.108 0.020 . 2 . . . . A 71 TYR HB2 . 30736 1 750 . 1 . 1 71 71 TYR HB3 H 1 2.995 0.020 . 2 . . . . A 71 TYR HB3 . 30736 1 751 . 1 . 1 71 71 TYR HD1 H 1 7.165 0.020 . 1 . . . . A 71 TYR HD1 . 30736 1 752 . 1 . 1 71 71 TYR HD2 H 1 7.165 0.020 . 1 . . . . A 71 TYR HD2 . 30736 1 753 . 1 . 1 71 71 TYR HE1 H 1 6.745 0.020 . 1 . . . . A 71 TYR HE1 . 30736 1 754 . 1 . 1 71 71 TYR HE2 H 1 6.745 0.020 . 1 . . . . A 71 TYR HE2 . 30736 1 755 . 1 . 1 71 71 TYR C C 13 178.839 0.3 . 1 . . . . A 71 TYR C . 30736 1 756 . 1 . 1 71 71 TYR CA C 13 61.700 0.3 . 1 . . . . A 71 TYR CA . 30736 1 757 . 1 . 1 71 71 TYR CB C 13 37.560 0.3 . 1 . . . . A 71 TYR CB . 30736 1 758 . 1 . 1 71 71 TYR N N 15 116.148 0.3 . 1 . . . . A 71 TYR N . 30736 1 759 . 1 . 1 72 72 ASN H H 1 8.142 0.020 . 1 . . . . A 72 ASN H . 30736 1 760 . 1 . 1 72 72 ASN HA H 1 4.447 0.020 . 1 . . . . A 72 ASN HA . 30736 1 761 . 1 . 1 72 72 ASN HB2 H 1 2.829 0.020 . 1 . . . . A 72 ASN HB2 . 30736 1 762 . 1 . 1 72 72 ASN HB3 H 1 2.829 0.020 . 1 . . . . A 72 ASN HB3 . 30736 1 763 . 1 . 1 72 72 ASN C C 13 178.215 0.3 . 1 . . . . A 72 ASN C . 30736 1 764 . 1 . 1 72 72 ASN CA C 13 56.212 0.3 . 1 . . . . A 72 ASN CA . 30736 1 765 . 1 . 1 72 72 ASN CB C 13 38.271 0.3 . 1 . . . . A 72 ASN CB . 30736 1 766 . 1 . 1 72 72 ASN N N 15 119.577 0.3 . 1 . . . . A 72 ASN N . 30736 1 767 . 1 . 1 73 73 LEU H H 1 8.713 0.020 . 1 . . . . A 73 LEU H . 30736 1 768 . 1 . 1 73 73 LEU HA H 1 4.078 0.020 . 1 . . . . A 73 LEU HA . 30736 1 769 . 1 . 1 73 73 LEU HB2 H 1 1.751 0.020 . 2 . . . . A 73 LEU HB2 . 30736 1 770 . 1 . 1 73 73 LEU HB3 H 1 1.417 0.020 . 2 . . . . A 73 LEU HB3 . 30736 1 771 . 1 . 1 73 73 LEU HG H 1 1.815 0.020 . 1 . . . . A 73 LEU HG . 30736 1 772 . 1 . 1 73 73 LEU HD11 H 1 0.748 0.020 . 2 . . . . A 73 LEU HD11 . 30736 1 773 . 1 . 1 73 73 LEU HD12 H 1 0.748 0.020 . 2 . . . . A 73 LEU HD12 . 30736 1 774 . 1 . 1 73 73 LEU HD13 H 1 0.748 0.020 . 2 . . . . A 73 LEU HD13 . 30736 1 775 . 1 . 1 73 73 LEU HD21 H 1 0.962 0.020 . 2 . . . . A 73 LEU HD21 . 30736 1 776 . 1 . 1 73 73 LEU HD22 H 1 0.962 0.020 . 2 . . . . A 73 LEU HD22 . 30736 1 777 . 1 . 1 73 73 LEU HD23 H 1 0.962 0.020 . 2 . . . . A 73 LEU HD23 . 30736 1 778 . 1 . 1 73 73 LEU C C 13 179.193 0.3 . 1 . . . . A 73 LEU C . 30736 1 779 . 1 . 1 73 73 LEU CA C 13 57.056 0.3 . 1 . . . . A 73 LEU CA . 30736 1 780 . 1 . 1 73 73 LEU CB C 13 41.964 0.3 . 1 . . . . A 73 LEU CB . 30736 1 781 . 1 . 1 73 73 LEU CG C 13 27.535 0.3 . 1 . . . . A 73 LEU CG . 30736 1 782 . 1 . 1 73 73 LEU CD1 C 13 26.359 0.3 . 1 . . . . A 73 LEU CD1 . 30736 1 783 . 1 . 1 73 73 LEU CD2 C 13 23.185 0.3 . 1 . . . . A 73 LEU CD2 . 30736 1 784 . 1 . 1 73 73 LEU N N 15 120.548 0.3 . 1 . . . . A 73 LEU N . 30736 1 785 . 1 . 1 74 74 GLN H H 1 7.558 0.020 . 1 . . . . A 74 GLN H . 30736 1 786 . 1 . 1 74 74 GLN HA H 1 3.937 0.020 . 1 . . . . A 74 GLN HA . 30736 1 787 . 1 . 1 74 74 GLN HB2 H 1 1.880 0.020 . 2 . . . . A 74 GLN HB2 . 30736 1 788 . 1 . 1 74 74 GLN HB3 H 1 1.665 0.020 . 2 . . . . A 74 GLN HB3 . 30736 1 789 . 1 . 1 74 74 GLN HG2 H 1 1.926 0.020 . 1 . . . . A 74 GLN HG2 . 30736 1 790 . 1 . 1 74 74 GLN HG3 H 1 1.926 0.020 . 1 . . . . A 74 GLN HG3 . 30736 1 791 . 1 . 1 74 74 GLN C C 13 176.843 0.3 . 1 . . . . A 74 GLN C . 30736 1 792 . 1 . 1 74 74 GLN CA C 13 57.036 0.3 . 1 . . . . A 74 GLN CA . 30736 1 793 . 1 . 1 74 74 GLN CB C 13 28.376 0.3 . 1 . . . . A 74 GLN CB . 30736 1 794 . 1 . 1 74 74 GLN CG C 13 33.467 0.3 . 1 . . . . A 74 GLN CG . 30736 1 795 . 1 . 1 74 74 GLN N N 15 117.183 0.3 . 1 . . . . A 74 GLN N . 30736 1 796 . 1 . 1 75 75 HIS H H 1 7.663 0.020 . 1 . . . . A 75 HIS H . 30736 1 797 . 1 . 1 75 75 HIS HA H 1 4.560 0.020 . 1 . . . . A 75 HIS HA . 30736 1 798 . 1 . 1 75 75 HIS HB2 H 1 3.292 0.020 . 2 . . . . A 75 HIS HB2 . 30736 1 799 . 1 . 1 75 75 HIS HB3 H 1 3.007 0.020 . 2 . . . . A 75 HIS HB3 . 30736 1 800 . 1 . 1 75 75 HIS C C 13 174.912 0.3 . 1 . . . . A 75 HIS C . 30736 1 801 . 1 . 1 75 75 HIS CA C 13 56.229 0.3 . 1 . . . . A 75 HIS CA . 30736 1 802 . 1 . 1 75 75 HIS CB C 13 29.049 0.3 . 1 . . . . A 75 HIS CB . 30736 1 803 . 1 . 1 75 75 HIS N N 15 116.251 0.3 . 1 . . . . A 75 HIS N . 30736 1 804 . 1 . 1 76 76 GLU H H 1 7.819 0.020 . 1 . . . . A 76 GLU H . 30736 1 805 . 1 . 1 76 76 GLU HA H 1 4.237 0.020 . 1 . . . . A 76 GLU HA . 30736 1 806 . 1 . 1 76 76 GLU HB2 H 1 2.080 0.020 . 2 . . . . A 76 GLU HB2 . 30736 1 807 . 1 . 1 76 76 GLU HB3 H 1 2.014 0.020 . 2 . . . . A 76 GLU HB3 . 30736 1 808 . 1 . 1 76 76 GLU HG2 H 1 2.304 0.020 . 2 . . . . A 76 GLU HG2 . 30736 1 809 . 1 . 1 76 76 GLU HG3 H 1 2.235 0.020 . 2 . . . . A 76 GLU HG3 . 30736 1 810 . 1 . 1 76 76 GLU C C 13 176.428 0.3 . 1 . . . . A 76 GLU C . 30736 1 811 . 1 . 1 76 76 GLU CA C 13 57.060 0.3 . 1 . . . . A 76 GLU CA . 30736 1 812 . 1 . 1 76 76 GLU CB C 13 29.996 0.3 . 1 . . . . A 76 GLU CB . 30736 1 813 . 1 . 1 76 76 GLU CG C 13 36.468 0.3 . 1 . . . . A 76 GLU CG . 30736 1 814 . 1 . 1 76 76 GLU N N 15 120.337 0.3 . 1 . . . . A 76 GLU N . 30736 1 815 . 1 . 1 77 77 ARG H H 1 8.196 0.020 . 1 . . . . A 77 ARG H . 30736 1 816 . 1 . 1 77 77 ARG HA H 1 4.355 0.020 . 1 . . . . A 77 ARG HA . 30736 1 817 . 1 . 1 77 77 ARG HB2 H 1 1.908 0.020 . 2 . . . . A 77 ARG HB2 . 30736 1 818 . 1 . 1 77 77 ARG HB3 H 1 1.786 0.020 . 2 . . . . A 77 ARG HB3 . 30736 1 819 . 1 . 1 77 77 ARG HG2 H 1 1.640 0.020 . 1 . . . . A 77 ARG HG2 . 30736 1 820 . 1 . 1 77 77 ARG HG3 H 1 1.640 0.020 . 1 . . . . A 77 ARG HG3 . 30736 1 821 . 1 . 1 77 77 ARG HD2 H 1 3.203 0.020 . 1 . . . . A 77 ARG HD2 . 30736 1 822 . 1 . 1 77 77 ARG HD3 H 1 3.203 0.020 . 1 . . . . A 77 ARG HD3 . 30736 1 823 . 1 . 1 77 77 ARG C C 13 175.897 0.3 . 1 . . . . A 77 ARG C . 30736 1 824 . 1 . 1 77 77 ARG CA C 13 56.186 0.3 . 1 . . . . A 77 ARG CA . 30736 1 825 . 1 . 1 77 77 ARG CB C 13 30.905 0.3 . 1 . . . . A 77 ARG CB . 30736 1 826 . 1 . 1 77 77 ARG CG C 13 27.096 0.3 . 1 . . . . A 77 ARG CG . 30736 1 827 . 1 . 1 77 77 ARG CD C 13 43.389 0.3 . 1 . . . . A 77 ARG CD . 30736 1 828 . 1 . 1 77 77 ARG N N 15 121.508 0.3 . 1 . . . . A 77 ARG N . 30736 1 829 . 1 . 1 78 78 GLY H H 1 7.983 0.020 . 1 . . . . A 78 GLY H . 30736 1 830 . 1 . 1 78 78 GLY C C 13 178.970 0.3 . 1 . . . . A 78 GLY C . 30736 1 831 . 1 . 1 78 78 GLY CA C 13 46.159 0.3 . 1 . . . . A 78 GLY CA . 30736 1 832 . 1 . 1 78 78 GLY N N 15 115.580 0.3 . 1 . . . . A 78 GLY N . 30736 1 stop_ save_