data_30808 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30808 _Entry.Title ; Solution structure of the PHD1 domain of histone demethylase KDM5A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-10-30 _Entry.Accession_date 2020-10-30 _Entry.Last_release_date 2020-12-09 _Entry.Original_release_date 2020-12-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 E. Longbotham E. J. . . 30808 2 M. Kelly M. J.S. . . 30808 3 D. Fujimori D. G. . . 30808 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Epigenetics . 30808 'GENE REGULATION' . 30808 H3 . 30808 KDM5A . 30808 PHD . 30808 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30808 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 202 30808 '15N chemical shifts' 53 30808 '1H chemical shifts' 380 30808 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 . . 2024-01-15 2020-10-30 update BMRB 'update entry citation' 30808 1 . . 2021-03-01 2020-10-30 original author 'original release' 30808 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 7KLO 'BMRB Entry Tracking System' 30808 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30808 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 33621062 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Recognition of Histone H3 Methylation States by the PHD1 Domain of Histone Demethylase KDM5A ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 18 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 1915 _Citation.Page_last 1925 _Citation.Year 2023 _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 J. Longbotham J. E. . . 30808 1 2 M. Kelly M. J.S. . . 30808 1 3 D. Fujimori D. G. . . 30808 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30808 _Assembly.ID 1 _Assembly.Name 'Lysine-specific demethylase 5A (E.C.1.14.11.67)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 30808 1 2 unit_2 2 $entity_ZN B A no . . . . . . 30808 1 3 unit_3 2 $entity_ZN C A no . . . . . . 30808 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 11 11 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30808 1 2 coordination single . 1 . 1 CYS 14 14 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30808 1 3 coordination single . 1 . 1 HIS 34 34 ND1 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30808 1 4 coordination single . 1 . 1 CYS 37 37 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30808 1 5 coordination single . 1 . 1 CYS 26 26 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30808 1 6 coordination single . 1 . 1 CYS 29 29 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30808 1 7 coordination single . 1 . 1 CYS 52 52 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30808 1 8 coordination single . 1 . 1 CYS 55 55 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30808 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30808 _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 ; GSVNFVDLYVCMFCGRGNNE DKLLLCDGCDDSYHTFCLIP PLPDVPKGDWRCPKCVAEE ; _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 59 _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 . _Entity.Mutation . _Entity.EC_number 1.14.11.67 _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6605.556 _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 'Histone demethylase JARID1A' common 30808 1 'Jumonji/ARID domain-containing protein 1A' common 30808 1 RBBP-2 common 30808 1 'Retinoblastoma-binding protein 2' common 30808 1 '[histone H3]-trimethyl-L-lysine(4) demethylase 5A' common 30808 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 1 286 GLY . 30808 1 2 287 SER . 30808 1 3 288 VAL . 30808 1 4 289 ASN . 30808 1 5 290 PHE . 30808 1 6 291 VAL . 30808 1 7 292 ASP . 30808 1 8 293 LEU . 30808 1 9 294 TYR . 30808 1 10 295 VAL . 30808 1 11 296 CYS . 30808 1 12 297 MET . 30808 1 13 298 PHE . 30808 1 14 299 CYS . 30808 1 15 300 GLY . 30808 1 16 301 ARG . 30808 1 17 302 GLY . 30808 1 18 303 ASN . 30808 1 19 304 ASN . 30808 1 20 305 GLU . 30808 1 21 306 ASP . 30808 1 22 307 LYS . 30808 1 23 308 LEU . 30808 1 24 309 LEU . 30808 1 25 310 LEU . 30808 1 26 311 CYS . 30808 1 27 312 ASP . 30808 1 28 313 GLY . 30808 1 29 314 CYS . 30808 1 30 315 ASP . 30808 1 31 316 ASP . 30808 1 32 317 SER . 30808 1 33 318 TYR . 30808 1 34 319 HIS . 30808 1 35 320 THR . 30808 1 36 321 PHE . 30808 1 37 322 CYS . 30808 1 38 323 LEU . 30808 1 39 324 ILE . 30808 1 40 325 PRO . 30808 1 41 326 PRO . 30808 1 42 327 LEU . 30808 1 43 328 PRO . 30808 1 44 329 ASP . 30808 1 45 330 VAL . 30808 1 46 331 PRO . 30808 1 47 332 LYS . 30808 1 48 333 GLY . 30808 1 49 334 ASP . 30808 1 50 335 TRP . 30808 1 51 336 ARG . 30808 1 52 337 CYS . 30808 1 53 338 PRO . 30808 1 54 339 LYS . 30808 1 55 340 CYS . 30808 1 56 341 VAL . 30808 1 57 342 ALA . 30808 1 58 343 GLU . 30808 1 59 344 GLU . 30808 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 . GLY 1 1 30808 1 . SER 2 2 30808 1 . VAL 3 3 30808 1 . ASN 4 4 30808 1 . PHE 5 5 30808 1 . VAL 6 6 30808 1 . ASP 7 7 30808 1 . LEU 8 8 30808 1 . TYR 9 9 30808 1 . VAL 10 10 30808 1 . CYS 11 11 30808 1 . MET 12 12 30808 1 . PHE 13 13 30808 1 . CYS 14 14 30808 1 . GLY 15 15 30808 1 . ARG 16 16 30808 1 . GLY 17 17 30808 1 . ASN 18 18 30808 1 . ASN 19 19 30808 1 . GLU 20 20 30808 1 . ASP 21 21 30808 1 . LYS 22 22 30808 1 . LEU 23 23 30808 1 . LEU 24 24 30808 1 . LEU 25 25 30808 1 . CYS 26 26 30808 1 . ASP 27 27 30808 1 . GLY 28 28 30808 1 . CYS 29 29 30808 1 . ASP 30 30 30808 1 . ASP 31 31 30808 1 . SER 32 32 30808 1 . TYR 33 33 30808 1 . HIS 34 34 30808 1 . THR 35 35 30808 1 . PHE 36 36 30808 1 . CYS 37 37 30808 1 . LEU 38 38 30808 1 . ILE 39 39 30808 1 . PRO 40 40 30808 1 . PRO 41 41 30808 1 . LEU 42 42 30808 1 . PRO 43 43 30808 1 . ASP 44 44 30808 1 . VAL 45 45 30808 1 . PRO 46 46 30808 1 . LYS 47 47 30808 1 . GLY 48 48 30808 1 . ASP 49 49 30808 1 . TRP 50 50 30808 1 . ARG 51 51 30808 1 . CYS 52 52 30808 1 . PRO 53 53 30808 1 . LYS 54 54 30808 1 . CYS 55 55 30808 1 . VAL 56 56 30808 1 . ALA 57 57 30808 1 . GLU 58 58 30808 1 . GLU 59 59 30808 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 30808 _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 30808 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 30808 2 ZN 'Three letter code' 30808 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 30808 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 30808 _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 . . . . . . . . . . . 'KDM5A, JARID1A, RBBP2, RBP2' . 30808 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 30808 _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 BL21(DE3)' . . 469008 . . BL21(DE3) . . . . . . . . . 30808 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 30808 _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 30808 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 30808 ZN [Zn++] SMILES CACTVS 3.341 30808 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 30808 ZN [Zn+2] SMILES ACDLabs 10.04 30808 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 30808 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30808 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 30808 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30808 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 . 30808 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30808 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '900 uM U-13C, 99%; U-15N, 99 % PHD1, 50 mM HEPES, 150 mM NaCl, 5 mM beta-mercaptoethanol, 0.1 mM ZnCl2, 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 PHD1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 900 . . uM . . . . 30808 1 2 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 30808 1 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 30808 1 4 beta-mercaptoethanol 'natural abundance' . . . . . . 5 . . mM . . . . 30808 1 5 ZnCl2 'natural abundance' . . . . . . 0.1 . . mM . . . . 30808 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 30808 _Sample.ID 2 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '550 uM U-13C, 99%; U-15N, 99 % PHD1, 50 mM HEPES, 150 mM NaCl, 5 mM beta-mercaptoethanol, 0.1 mM ZnCl2, 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 PHD1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 550 . . uM . . . . 30808 2 2 HEPES 'natural abundance' . . . . . . 50 . . mM . . . . 30808 2 3 NaCl 'natural abundance' . . . . . . 150 . . mM . . . . 30808 2 4 beta-mercaptoethanol 'natural abundance' . . . . . . 5 . . mM . . . . 30808 2 5 ZnCl2 'natural abundance' . . . . . . 0.1 . . mM . . . . 30808 2 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 30808 _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 30808 1 pH 7.5 . pH 30808 1 pressure 1 . atm 30808 1 temperature 298 . K 30808 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30808 _Software.ID 1 _Software.Type . _Software.Name ARIA _Software.Version 2.3.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 30808 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 30808 1 'structure calculation' . 30808 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30808 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 30808 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 30808 2 'peak picking' . 30808 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30808 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30808 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 600 . . . 30808 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 30808 _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 CBCACONH no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30808 1 2 CBCANH no . . . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30808 1 3 '3D (H)CCCONH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30808 1 4 '3D H(CC)(CO)NH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30808 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30808 1 6 '3D NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30808 1 7 'N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30808 1 8 'C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 30808 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 30808 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details 'Standard IUPAC chemical shifts were used for 1H, 13C, 15N.' 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 na indirect 0.251449530 . . . . . 30808 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 30808 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 30808 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 30808 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 CBCACONH . . . 30808 1 2 CBCANH . . . 30808 1 3 '3D (H)CCCONH-TOCSY' . . . 30808 1 4 '3D H(CC)(CO)NH-TOCSY' . . . 30808 1 5 '3D HCCH-TOCSY' . . . 30808 1 6 '3D NOESY' . . . 30808 1 7 'N HSQC' . . . 30808 1 8 'C HSQC' . . . 30808 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 SER HA H 1 4.547 0.005 . 1 . . 716 . A 287 SER HA . 30808 1 2 . 1 . 1 2 2 SER HB2 H 1 3.857 0.009 . 1 . . 714 . A 287 SER HB2 . 30808 1 3 . 1 . 1 2 2 SER HB3 H 1 3.857 0.009 . 1 . . 715 . A 287 SER HB3 . 30808 1 4 . 1 . 1 2 2 SER CA C 13 58.238 0.066 . 1 . . 717 . A 287 SER CA . 30808 1 5 . 1 . 1 2 2 SER CB C 13 64.321 0.033 . 1 . . 558 . A 287 SER CB . 30808 1 6 . 1 . 1 3 3 VAL H H 1 8.258 0.004 . 1 . . 217 . A 288 VAL H . 30808 1 7 . 1 . 1 3 3 VAL HA H 1 4.067 0.003 . 1 . . 610 . A 288 VAL HA . 30808 1 8 . 1 . 1 3 3 VAL HB H 1 2.032 0.004 . 1 . . 611 . A 288 VAL HB . 30808 1 9 . 1 . 1 3 3 VAL HG11 H 1 0.819 0.004 . 2 . . 827 . A 288 VAL HG11 . 30808 1 10 . 1 . 1 3 3 VAL HG12 H 1 0.819 0.004 . 2 . . 827 . A 288 VAL HG12 . 30808 1 11 . 1 . 1 3 3 VAL HG13 H 1 0.819 0.004 . 2 . . 827 . A 288 VAL HG13 . 30808 1 12 . 1 . 1 3 3 VAL HG21 H 1 0.820 0.004 . 2 . . 828 . A 288 VAL HG21 . 30808 1 13 . 1 . 1 3 3 VAL HG22 H 1 0.820 0.004 . 2 . . 828 . A 288 VAL HG22 . 30808 1 14 . 1 . 1 3 3 VAL HG23 H 1 0.820 0.004 . 2 . . 828 . A 288 VAL HG23 . 30808 1 15 . 1 . 1 3 3 VAL CA C 13 62.336 0.048 . 1 . . 1619 . A 288 VAL CA . 30808 1 16 . 1 . 1 3 3 VAL CB C 13 32.735 0.036 . 1 . . 1620 . A 288 VAL CB . 30808 1 17 . 1 . 1 3 3 VAL CG1 C 13 21.376 0.076 . 2 . . 1751 . A 288 VAL CG1 . 30808 1 18 . 1 . 1 3 3 VAL CG2 C 13 20.404 0.033 . 2 . . 559 . A 288 VAL CG2 . 30808 1 19 . 1 . 1 3 3 VAL N N 15 120.331 0.02 . 1 . . 218 . A 288 VAL N . 30808 1 20 . 1 . 1 4 4 ASN H H 1 8.383 0.006 . 1 . . 255 . A 289 ASN H . 30808 1 21 . 1 . 1 4 4 ASN HA H 1 4.673 0.006 . 1 . . 612 . A 289 ASN HA . 30808 1 22 . 1 . 1 4 4 ASN HB2 H 1 2.683 0.004 . 2 . . 613 . A 289 ASN HB2 . 30808 1 23 . 1 . 1 4 4 ASN HB3 H 1 2.703 0.008 . 2 . . 614 . A 289 ASN HB3 . 30808 1 24 . 1 . 1 4 4 ASN CA C 13 53.020 0.039 . 1 . . 1621 . A 289 ASN CA . 30808 1 25 . 1 . 1 4 4 ASN CB C 13 39.180 0.053 . 1 . . 561 . A 289 ASN CB . 30808 1 26 . 1 . 1 4 4 ASN N N 15 121.470 0.056 . 1 . . 256 . A 289 ASN N . 30808 1 27 . 1 . 1 5 5 PHE H H 1 8.072 0.012 . 1 . . 189 . A 290 PHE H . 30808 1 28 . 1 . 1 5 5 PHE HA H 1 4.627 0.007 . 1 . . 624 . A 290 PHE HA . 30808 1 29 . 1 . 1 5 5 PHE HB2 H 1 3.016 0.01 . 2 . . 622 . A 290 PHE HB2 . 30808 1 30 . 1 . 1 5 5 PHE HB3 H 1 3.200 0.004 . 2 . . 623 . A 290 PHE HB3 . 30808 1 31 . 1 . 1 5 5 PHE HD1 H 1 7.257 0.004 . 1 . . 881 . A 290 PHE HD1 . 30808 1 32 . 1 . 1 5 5 PHE HD2 H 1 7.257 0.004 . 1 . . 881 . A 290 PHE HD2 . 30808 1 33 . 1 . 1 5 5 PHE HE1 H 1 7.353 0.006 . 1 . . 883 . A 290 PHE HE1 . 30808 1 34 . 1 . 1 5 5 PHE HE2 H 1 7.353 0.006 . 1 . . 883 . A 290 PHE HE2 . 30808 1 35 . 1 . 1 5 5 PHE HZ H 1 7.297 0.012 . 1 . . 884 . A 290 PHE HZ . 30808 1 36 . 1 . 1 5 5 PHE CA C 13 58.072 0.062 . 1 . . 101 . A 290 PHE CA . 30808 1 37 . 1 . 1 5 5 PHE CB C 13 39.625 0.064 . 1 . . 102 . A 290 PHE CB . 30808 1 38 . 1 . 1 5 5 PHE CD1 C 13 131.759 0.062 . 1 . . 880 . A 290 PHE CD1 . 30808 1 39 . 1 . 1 5 5 PHE CD2 C 13 131.759 0.062 . 1 . . 880 . A 290 PHE CD2 . 30808 1 40 . 1 . 1 5 5 PHE CE1 C 13 131.875 0.073 . 1 . . 882 . A 290 PHE CE1 . 30808 1 41 . 1 . 1 5 5 PHE CE2 C 13 131.875 0.073 . 1 . . 882 . A 290 PHE CE2 . 30808 1 42 . 1 . 1 5 5 PHE CZ C 13 130.005 0.009 . 1 . . 885 . A 290 PHE CZ . 30808 1 43 . 1 . 1 5 5 PHE N N 15 119.895 0.041 . 1 . . 190 . A 290 PHE N . 30808 1 44 . 1 . 1 6 6 VAL H H 1 8.005 0.007 . 1 . . 175 . A 291 VAL H . 30808 1 45 . 1 . 1 6 6 VAL HA H 1 4.071 0.004 . 1 . . 615 . A 291 VAL HA . 30808 1 46 . 1 . 1 6 6 VAL HB H 1 2.018 0.004 . 1 . . 616 . A 291 VAL HB . 30808 1 47 . 1 . 1 6 6 VAL HG11 H 1 0.867 0.011 . 2 . . 617 . A 291 VAL HG11 . 30808 1 48 . 1 . 1 6 6 VAL HG12 H 1 0.867 0.011 . 2 . . 617 . A 291 VAL HG12 . 30808 1 49 . 1 . 1 6 6 VAL HG13 H 1 0.867 0.011 . 2 . . 617 . A 291 VAL HG13 . 30808 1 50 . 1 . 1 6 6 VAL HG21 H 1 0.870 0.013 . 2 . . 618 . A 291 VAL HG21 . 30808 1 51 . 1 . 1 6 6 VAL HG22 H 1 0.870 0.013 . 2 . . 618 . A 291 VAL HG22 . 30808 1 52 . 1 . 1 6 6 VAL HG23 H 1 0.870 0.013 . 2 . . 618 . A 291 VAL HG23 . 30808 1 53 . 1 . 1 6 6 VAL CA C 13 62.379 0.034 . 1 . . 259 . A 291 VAL CA . 30808 1 54 . 1 . 1 6 6 VAL CB C 13 32.890 0.077 . 1 . . 258 . A 291 VAL CB . 30808 1 55 . 1 . 1 6 6 VAL CG1 C 13 21.145 0.053 . 2 . . 563 . A 291 VAL CG1 . 30808 1 56 . 1 . 1 6 6 VAL CG2 C 13 20.169 0.033 . 2 . . 562 . A 291 VAL CG2 . 30808 1 57 . 1 . 1 6 6 VAL N N 15 120.279 0.055 . 1 . . 176 . A 291 VAL N . 30808 1 58 . 1 . 1 7 7 ASP H H 1 8.225 0.013 . 1 . . 223 . A 292 ASP H . 30808 1 59 . 1 . 1 7 7 ASP HA H 1 4.485 0.002 . 1 . . 619 . A 292 ASP HA . 30808 1 60 . 1 . 1 7 7 ASP HB2 H 1 2.546 0.005 . 2 . . 620 . A 292 ASP HB2 . 30808 1 61 . 1 . 1 7 7 ASP HB3 H 1 2.601 0.005 . 2 . . 621 . A 292 ASP HB3 . 30808 1 62 . 1 . 1 7 7 ASP CA C 13 54.637 0.073 . 1 . . 261 . A 292 ASP CA . 30808 1 63 . 1 . 1 7 7 ASP CB C 13 41.230 0.051 . 1 . . 260 . A 292 ASP CB . 30808 1 64 . 1 . 1 7 7 ASP N N 15 122.227 0.06 . 1 . . 224 . A 292 ASP N . 30808 1 65 . 1 . 1 8 8 LEU H H 1 7.939 0.008 . 1 . . 141 . A 293 LEU H . 30808 1 66 . 1 . 1 8 8 LEU HA H 1 4.216 0.012 . 1 . . 625 . A 293 LEU HA . 30808 1 67 . 1 . 1 8 8 LEU HB2 H 1 1.312 0.009 . 2 . . 626 . A 293 LEU HB2 . 30808 1 68 . 1 . 1 8 8 LEU HB3 H 1 1.404 0.005 . 2 . . 627 . A 293 LEU HB3 . 30808 1 69 . 1 . 1 8 8 LEU HG H 1 1.388 0.004 . 1 . . 628 . A 293 LEU HG . 30808 1 70 . 1 . 1 8 8 LEU HD11 H 1 0.834 0.01 . 2 . . 629 . A 293 LEU HD11 . 30808 1 71 . 1 . 1 8 8 LEU HD12 H 1 0.834 0.01 . 2 . . 629 . A 293 LEU HD12 . 30808 1 72 . 1 . 1 8 8 LEU HD13 H 1 0.834 0.01 . 2 . . 629 . A 293 LEU HD13 . 30808 1 73 . 1 . 1 8 8 LEU HD21 H 1 0.764 0.008 . 2 . . 630 . A 293 LEU HD21 . 30808 1 74 . 1 . 1 8 8 LEU HD22 H 1 0.764 0.008 . 2 . . 630 . A 293 LEU HD22 . 30808 1 75 . 1 . 1 8 8 LEU HD23 H 1 0.764 0.008 . 2 . . 630 . A 293 LEU HD23 . 30808 1 76 . 1 . 1 8 8 LEU CA C 13 55.199 0.052 . 1 . . 262 . A 293 LEU CA . 30808 1 77 . 1 . 1 8 8 LEU CB C 13 42.950 0.069 . 1 . . 263 . A 293 LEU CB . 30808 1 78 . 1 . 1 8 8 LEU CG C 13 26.894 0.067 . 1 . . 564 . A 293 LEU CG . 30808 1 79 . 1 . 1 8 8 LEU CD1 C 13 24.667 0.08 . 2 . . 928 . A 293 LEU CD1 . 30808 1 80 . 1 . 1 8 8 LEU CD2 C 13 23.772 0.058 . 2 . . 711 . A 293 LEU CD2 . 30808 1 81 . 1 . 1 8 8 LEU N N 15 120.975 0.05 . 1 . . 142 . A 293 LEU N . 30808 1 82 . 1 . 1 9 9 TYR H H 1 8.030 0.007 . 1 . . 185 . A 294 TYR H . 30808 1 83 . 1 . 1 9 9 TYR HA H 1 4.579 0.005 . 1 . . 631 . A 294 TYR HA . 30808 1 84 . 1 . 1 9 9 TYR HB2 H 1 2.953 0.006 . 2 . . 632 . A 294 TYR HB2 . 30808 1 85 . 1 . 1 9 9 TYR HB3 H 1 2.677 0.006 . 2 . . 633 . A 294 TYR HB3 . 30808 1 86 . 1 . 1 9 9 TYR HD1 H 1 7.106 0.005 . 1 . . 833 . A 294 TYR HD1 . 30808 1 87 . 1 . 1 9 9 TYR HD2 H 1 7.106 0.005 . 1 . . 833 . A 294 TYR HD2 . 30808 1 88 . 1 . 1 9 9 TYR HE1 H 1 6.818 0.007 . 1 . . 835 . A 294 TYR HE1 . 30808 1 89 . 1 . 1 9 9 TYR HE2 H 1 6.818 0.007 . 1 . . 835 . A 294 TYR HE2 . 30808 1 90 . 1 . 1 9 9 TYR CA C 13 57.227 0.076 . 1 . . 265 . A 294 TYR CA . 30808 1 91 . 1 . 1 9 9 TYR CB C 13 39.182 0.076 . 1 . . 264 . A 294 TYR CB . 30808 1 92 . 1 . 1 9 9 TYR CD1 C 13 133.147 0.026 . 1 . . 832 . A 294 TYR CD1 . 30808 1 93 . 1 . 1 9 9 TYR CD2 C 13 133.147 0.026 . 1 . . 832 . A 294 TYR CD2 . 30808 1 94 . 1 . 1 9 9 TYR CE1 C 13 118.431 0.073 . 1 . . 834 . A 294 TYR CE1 . 30808 1 95 . 1 . 1 9 9 TYR CE2 C 13 118.431 0.073 . 1 . . 834 . A 294 TYR CE2 . 30808 1 96 . 1 . 1 9 9 TYR N N 15 120.533 0.051 . 1 . . 186 . A 294 TYR N . 30808 1 97 . 1 . 1 10 10 VAL H H 1 7.844 0.01 . 1 . . 171 . A 295 VAL H . 30808 1 98 . 1 . 1 10 10 VAL HA H 1 4.045 0.003 . 1 . . 634 . A 295 VAL HA . 30808 1 99 . 1 . 1 10 10 VAL HB H 1 1.530 0.005 . 1 . . 635 . A 295 VAL HB . 30808 1 100 . 1 . 1 10 10 VAL HG11 H 1 0.624 0.008 . 2 . . 636 . A 295 VAL HG11 . 30808 1 101 . 1 . 1 10 10 VAL HG12 H 1 0.624 0.008 . 2 . . 636 . A 295 VAL HG12 . 30808 1 102 . 1 . 1 10 10 VAL HG13 H 1 0.624 0.008 . 2 . . 636 . A 295 VAL HG13 . 30808 1 103 . 1 . 1 10 10 VAL HG21 H 1 0.634 0.009 . 2 . . 637 . A 295 VAL HG21 . 30808 1 104 . 1 . 1 10 10 VAL HG22 H 1 0.634 0.009 . 2 . . 637 . A 295 VAL HG22 . 30808 1 105 . 1 . 1 10 10 VAL HG23 H 1 0.634 0.009 . 2 . . 637 . A 295 VAL HG23 . 30808 1 106 . 1 . 1 10 10 VAL CA C 13 59.487 0.04 . 1 . . 266 . A 295 VAL CA . 30808 1 107 . 1 . 1 10 10 VAL CB C 13 35.215 0.036 . 1 . . 267 . A 295 VAL CB . 30808 1 108 . 1 . 1 10 10 VAL CG1 C 13 19.304 0.029 . 2 . . 565 . A 295 VAL CG1 . 30808 1 109 . 1 . 1 10 10 VAL CG2 C 13 21.282 0.031 . 2 . . 1752 . A 295 VAL CG2 . 30808 1 110 . 1 . 1 10 10 VAL N N 15 114.914 0.04 . 1 . . 172 . A 295 VAL N . 30808 1 111 . 1 . 1 11 11 CYS H H 1 7.532 0.01 . 1 . . 181 . A 296 CYS H . 30808 1 112 . 1 . 1 11 11 CYS HA H 1 3.871 0.007 . 1 . . 638 . A 296 CYS HA . 30808 1 113 . 1 . 1 11 11 CYS HB2 H 1 1.967 0.006 . 2 . . 718 . A 296 CYS HB2 . 30808 1 114 . 1 . 1 11 11 CYS HB3 H 1 3.524 0.005 . 2 . . 719 . A 296 CYS HB3 . 30808 1 115 . 1 . 1 11 11 CYS CA C 13 58.132 0.059 . 1 . . 269 . A 296 CYS CA . 30808 1 116 . 1 . 1 11 11 CYS CB C 13 31.882 0.034 . 1 . . 268 . A 296 CYS CB . 30808 1 117 . 1 . 1 11 11 CYS N N 15 124.918 0.04 . 1 . . 182 . A 296 CYS N . 30808 1 118 . 1 . 1 12 12 MET H H 1 8.666 0.007 . 1 . . 157 . A 297 MET H . 30808 1 119 . 1 . 1 12 12 MET HA H 1 4.240 0.008 . 1 . . 639 . A 297 MET HA . 30808 1 120 . 1 . 1 12 12 MET HB2 H 1 1.386 0.005 . 2 . . 722 . A 297 MET HB2 . 30808 1 121 . 1 . 1 12 12 MET HB3 H 1 1.762 0.008 . 2 . . 723 . A 297 MET HB3 . 30808 1 122 . 1 . 1 12 12 MET HG2 H 1 2.375 0.006 . 2 . . 720 . A 297 MET HG2 . 30808 1 123 . 1 . 1 12 12 MET HG3 H 1 2.614 0.006 . 2 . . 721 . A 297 MET HG3 . 30808 1 124 . 1 . 1 12 12 MET HE1 H 1 2.085 0.007 . 1 . . 925 . A 297 MET HE1 . 30808 1 125 . 1 . 1 12 12 MET HE2 H 1 2.085 0.007 . 1 . . 925 . A 297 MET HE2 . 30808 1 126 . 1 . 1 12 12 MET HE3 H 1 2.085 0.007 . 1 . . 925 . A 297 MET HE3 . 30808 1 127 . 1 . 1 12 12 MET CA C 13 56.352 0.059 . 1 . . 270 . A 297 MET CA . 30808 1 128 . 1 . 1 12 12 MET CB C 13 31.581 0.076 . 1 . . 100 . A 297 MET CB . 30808 1 129 . 1 . 1 12 12 MET CG C 13 32.571 0.075 . 1 . . 566 . A 297 MET CG . 30808 1 130 . 1 . 1 12 12 MET CE C 13 16.941 0.03 . 1 . . 924 . A 297 MET CE . 30808 1 131 . 1 . 1 12 12 MET N N 15 127.888 0.021 . 1 . . 158 . A 297 MET N . 30808 1 132 . 1 . 1 13 13 PHE H H 1 8.935 0.012 . 1 . . 253 . A 298 PHE H . 30808 1 133 . 1 . 1 13 13 PHE HA H 1 4.993 0.004 . 1 . . 640 . A 298 PHE HA . 30808 1 134 . 1 . 1 13 13 PHE HB2 H 1 3.414 0.004 . 2 . . 641 . A 298 PHE HB2 . 30808 1 135 . 1 . 1 13 13 PHE HB3 H 1 3.240 0.004 . 2 . . 642 . A 298 PHE HB3 . 30808 1 136 . 1 . 1 13 13 PHE HD1 H 1 7.564 0.005 . 1 . . 887 . A 298 PHE HD1 . 30808 1 137 . 1 . 1 13 13 PHE HD2 H 1 7.564 0.005 . 1 . . 887 . A 298 PHE HD2 . 30808 1 138 . 1 . 1 13 13 PHE HE1 H 1 7.526 0.002 . 1 . . 889 . A 298 PHE HE1 . 30808 1 139 . 1 . 1 13 13 PHE HE2 H 1 7.526 0.002 . 1 . . 889 . A 298 PHE HE2 . 30808 1 140 . 1 . 1 13 13 PHE HZ H 1 7.437 0.004 . 1 . . 890 . A 298 PHE HZ . 30808 1 141 . 1 . 1 13 13 PHE CA C 13 59.129 0.041 . 1 . . 271 . A 298 PHE CA . 30808 1 142 . 1 . 1 13 13 PHE CB C 13 40.654 0.028 . 1 . . 272 . A 298 PHE CB . 30808 1 143 . 1 . 1 13 13 PHE CD1 C 13 131.624 0.072 . 1 . . 886 . A 298 PHE CD1 . 30808 1 144 . 1 . 1 13 13 PHE CD2 C 13 131.624 0.072 . 1 . . 886 . A 298 PHE CD2 . 30808 1 145 . 1 . 1 13 13 PHE CE1 C 13 131.004 . . 1 . . 888 . A 298 PHE CE1 . 30808 1 146 . 1 . 1 13 13 PHE CE2 C 13 131.004 . . 1 . . 888 . A 298 PHE CE2 . 30808 1 147 . 1 . 1 13 13 PHE CZ C 13 129.928 0.037 . 1 . . 891 . A 298 PHE CZ . 30808 1 148 . 1 . 1 13 13 PHE N N 15 120.159 0.03 . 1 . . 254 . A 298 PHE N . 30808 1 149 . 1 . 1 14 14 CYS H H 1 8.491 0.011 . 1 . . 361 . A 299 CYS H . 30808 1 150 . 1 . 1 14 14 CYS HA H 1 4.900 0.003 . 1 . . 645 . A 299 CYS HA . 30808 1 151 . 1 . 1 14 14 CYS HB2 H 1 3.399 0.007 . 2 . . 643 . A 299 CYS HB2 . 30808 1 152 . 1 . 1 14 14 CYS HB3 H 1 3.400 0.008 . 2 . . 644 . A 299 CYS HB3 . 30808 1 153 . 1 . 1 14 14 CYS CA C 13 59.085 0.074 . 1 . . 567 . A 299 CYS CA . 30808 1 154 . 1 . 1 14 14 CYS CB C 13 31.435 0.071 . 1 . . 273 . A 299 CYS CB . 30808 1 155 . 1 . 1 14 14 CYS N N 15 117.765 0.036 . 1 . . 362 . A 299 CYS N . 30808 1 156 . 1 . 1 15 15 GLY H H 1 8.051 0.01 . 1 . . 147 . A 300 GLY H . 30808 1 157 . 1 . 1 15 15 GLY HA2 H 1 3.855 0.01 . 2 . . 646 . A 300 GLY HA2 . 30808 1 158 . 1 . 1 15 15 GLY HA3 H 1 4.070 0.008 . 2 . . 647 . A 300 GLY HA3 . 30808 1 159 . 1 . 1 15 15 GLY CA C 13 46.505 0.065 . 1 . . 274 . A 300 GLY CA . 30808 1 160 . 1 . 1 15 15 GLY N N 15 112.169 0.035 . 1 . . 148 . A 300 GLY N . 30808 1 161 . 1 . 1 16 16 ARG H H 1 8.525 0.009 . 1 . . 205 . A 301 ARG H . 30808 1 162 . 1 . 1 16 16 ARG HA H 1 4.818 0.005 . 1 . . 648 . A 301 ARG HA . 30808 1 163 . 1 . 1 16 16 ARG HB2 H 1 2.145 0.003 . 2 . . 724 . A 301 ARG HB2 . 30808 1 164 . 1 . 1 16 16 ARG HB3 H 1 2.287 0.003 . 2 . . 725 . A 301 ARG HB3 . 30808 1 165 . 1 . 1 16 16 ARG HG2 H 1 1.691 0.005 . 2 . . 726 . A 301 ARG HG2 . 30808 1 166 . 1 . 1 16 16 ARG HG3 H 1 1.858 0.008 . 2 . . 727 . A 301 ARG HG3 . 30808 1 167 . 1 . 1 16 16 ARG HD2 H 1 3.292 0.005 . 2 . . 649 . A 301 ARG HD2 . 30808 1 168 . 1 . 1 16 16 ARG HD3 H 1 3.292 0.005 . 2 . . 650 . A 301 ARG HD3 . 30808 1 169 . 1 . 1 16 16 ARG CA C 13 55.193 0.032 . 1 . . 275 . A 301 ARG CA . 30808 1 170 . 1 . 1 16 16 ARG CB C 13 33.341 0.026 . 1 . . 99 . A 301 ARG CB . 30808 1 171 . 1 . 1 16 16 ARG CG C 13 27.472 0.026 . 1 . . 569 . A 301 ARG CG . 30808 1 172 . 1 . 1 16 16 ARG CD C 13 43.258 0.029 . 1 . . 568 . A 301 ARG CD . 30808 1 173 . 1 . 1 16 16 ARG N N 15 119.286 0.02 . 1 . . 206 . A 301 ARG N . 30808 1 174 . 1 . 1 17 17 GLY H H 1 8.965 0.006 . 1 . . 197 . A 302 GLY H . 30808 1 175 . 1 . 1 17 17 GLY HA2 H 1 3.755 0.01 . 2 . . 728 . A 302 GLY HA2 . 30808 1 176 . 1 . 1 17 17 GLY HA3 H 1 4.690 0.001 . 2 . . 729 . A 302 GLY HA3 . 30808 1 177 . 1 . 1 17 17 GLY CA C 13 44.617 0.059 . 1 . . 276 . A 302 GLY CA . 30808 1 178 . 1 . 1 17 17 GLY N N 15 109.404 0.03 . 1 . . 198 . A 302 GLY N . 30808 1 179 . 1 . 1 18 18 ASN H H 1 7.728 0.01 . 1 . . 187 . A 303 ASN H . 30808 1 180 . 1 . 1 18 18 ASN HA H 1 4.858 0.003 . 1 . . 651 . A 303 ASN HA . 30808 1 181 . 1 . 1 18 18 ASN HB2 H 1 3.207 0.002 . 2 . . 652 . A 303 ASN HB2 . 30808 1 182 . 1 . 1 18 18 ASN HB3 H 1 3.023 0.007 . 2 . . 653 . A 303 ASN HB3 . 30808 1 183 . 1 . 1 18 18 ASN CA C 13 52.203 0.051 . 1 . . 277 . A 303 ASN CA . 30808 1 184 . 1 . 1 18 18 ASN CB C 13 37.631 0.021 . 1 . . 278 . A 303 ASN CB . 30808 1 185 . 1 . 1 18 18 ASN N N 15 115.364 0.03 . 1 . . 188 . A 303 ASN N . 30808 1 186 . 1 . 1 19 19 ASN H H 1 9.236 0.009 . 1 . . 221 . A 304 ASN H . 30808 1 187 . 1 . 1 19 19 ASN HA H 1 4.457 0.007 . 1 . . 654 . A 304 ASN HA . 30808 1 188 . 1 . 1 19 19 ASN HB2 H 1 2.986 0.007 . 2 . . 655 . A 304 ASN HB2 . 30808 1 189 . 1 . 1 19 19 ASN HB3 H 1 2.672 0.005 . 2 . . 656 . A 304 ASN HB3 . 30808 1 190 . 1 . 1 19 19 ASN CA C 13 55.330 0.046 . 1 . . 730 . A 304 ASN CA . 30808 1 191 . 1 . 1 19 19 ASN CB C 13 38.482 0.043 . 1 . . 279 . A 304 ASN CB . 30808 1 192 . 1 . 1 19 19 ASN N N 15 115.914 0.042 . 1 . . 222 . A 304 ASN N . 30808 1 193 . 1 . 1 20 20 GLU H H 1 9.823 0.014 . 1 . . 209 . A 305 GLU H . 30808 1 194 . 1 . 1 20 20 GLU HA H 1 3.870 0.006 . 1 . . 657 . A 305 GLU HA . 30808 1 195 . 1 . 1 20 20 GLU HB2 H 1 2.186 0.004 . 2 . . 660 . A 305 GLU HB2 . 30808 1 196 . 1 . 1 20 20 GLU HB3 H 1 2.037 0.011 . 2 . . 661 . A 305 GLU HB3 . 30808 1 197 . 1 . 1 20 20 GLU HG2 H 1 2.451 0.008 . 2 . . 658 . A 305 GLU HG2 . 30808 1 198 . 1 . 1 20 20 GLU HG3 H 1 2.451 0.008 . 2 . . 659 . A 305 GLU HG3 . 30808 1 199 . 1 . 1 20 20 GLU CA C 13 60.413 0.065 . 1 . . 547 . A 305 GLU CA . 30808 1 200 . 1 . 1 20 20 GLU CB C 13 28.515 0.045 . 1 . . 280 . A 305 GLU CB . 30808 1 201 . 1 . 1 20 20 GLU CG C 13 36.331 0.025 . 1 . . 570 . A 305 GLU CG . 30808 1 202 . 1 . 1 20 20 GLU N N 15 117.252 0.033 . 1 . . 210 . A 305 GLU N . 30808 1 203 . 1 . 1 21 21 ASP H H 1 9.160 0.008 . 1 . . 151 . A 306 ASP H . 30808 1 204 . 1 . 1 21 21 ASP HA H 1 4.449 0.006 . 1 . . 662 . A 306 ASP HA . 30808 1 205 . 1 . 1 21 21 ASP HB2 H 1 2.771 0.005 . 2 . . 663 . A 306 ASP HB2 . 30808 1 206 . 1 . 1 21 21 ASP HB3 H 1 2.771 0.005 . 2 . . 664 . A 306 ASP HB3 . 30808 1 207 . 1 . 1 21 21 ASP CA C 13 55.271 0.071 . 1 . . 282 . A 306 ASP CA . 30808 1 208 . 1 . 1 21 21 ASP CB C 13 39.071 0.028 . 1 . . 281 . A 306 ASP CB . 30808 1 209 . 1 . 1 21 21 ASP N N 15 117.934 0.029 . 1 . . 152 . A 306 ASP N . 30808 1 210 . 1 . 1 22 22 LYS H H 1 8.171 0.01 . 1 . . 137 . A 307 LYS H . 30808 1 211 . 1 . 1 22 22 LYS HA H 1 4.429 0.005 . 1 . . 665 . A 307 LYS HA . 30808 1 212 . 1 . 1 22 22 LYS HB2 H 1 2.909 0.005 . 2 . . 820 . A 307 LYS HB2 . 30808 1 213 . 1 . 1 22 22 LYS HB3 H 1 1.756 0.005 . 2 . . 821 . A 307 LYS HB3 . 30808 1 214 . 1 . 1 22 22 LYS HG2 H 1 1.409 0.008 . 2 . . 822 . A 307 LYS HG2 . 30808 1 215 . 1 . 1 22 22 LYS HG3 H 1 1.567 0.003 . 2 . . 823 . A 307 LYS HG3 . 30808 1 216 . 1 . 1 22 22 LYS HD2 H 1 1.664 0.005 . 2 . . 824 . A 307 LYS HD2 . 30808 1 217 . 1 . 1 22 22 LYS HD3 H 1 1.763 0.006 . 2 . . 825 . A 307 LYS HD3 . 30808 1 218 . 1 . 1 22 22 LYS HE2 H 1 3.050 0.007 . 2 . . 731 . A 307 LYS HE2 . 30808 1 219 . 1 . 1 22 22 LYS HE3 H 1 3.050 0.007 . 2 . . 826 . A 307 LYS HE3 . 30808 1 220 . 1 . 1 22 22 LYS CA C 13 54.392 0.018 . 1 . . 286 . A 307 LYS CA . 30808 1 221 . 1 . 1 22 22 LYS CB C 13 32.731 0.021 . 1 . . 285 . A 307 LYS CB . 30808 1 222 . 1 . 1 22 22 LYS CG C 13 25.223 0.08 . 1 . . 571 . A 307 LYS CG . 30808 1 223 . 1 . 1 22 22 LYS CD C 13 28.750 0.039 . 1 . . 572 . A 307 LYS CD . 30808 1 224 . 1 . 1 22 22 LYS CE C 13 42.577 0.071 . 1 . . 573 . A 307 LYS CE . 30808 1 225 . 1 . 1 22 22 LYS N N 15 118.558 0.03 . 1 . . 138 . A 307 LYS N . 30808 1 226 . 1 . 1 23 23 LEU H H 1 7.272 0.007 . 1 . . 179 . A 308 LEU H . 30808 1 227 . 1 . 1 23 23 LEU HA H 1 4.176 0.014 . 1 . . 666 . A 308 LEU HA . 30808 1 228 . 1 . 1 23 23 LEU HB2 H 1 1.372 0.004 . 2 . . 670 . A 308 LEU HB2 . 30808 1 229 . 1 . 1 23 23 LEU HB3 H 1 1.580 0.003 . 2 . . 744 . A 308 LEU HB3 . 30808 1 230 . 1 . 1 23 23 LEU HG H 1 1.225 0.007 . 1 . . 669 . A 308 LEU HG . 30808 1 231 . 1 . 1 23 23 LEU HD11 H 1 0.307 0.011 . 2 . . 667 . A 308 LEU HD11 . 30808 1 232 . 1 . 1 23 23 LEU HD12 H 1 0.307 0.011 . 2 . . 667 . A 308 LEU HD12 . 30808 1 233 . 1 . 1 23 23 LEU HD13 H 1 0.307 0.011 . 2 . . 667 . A 308 LEU HD13 . 30808 1 234 . 1 . 1 23 23 LEU HD21 H 1 0.309 0.01 . 2 . . 668 . A 308 LEU HD21 . 30808 1 235 . 1 . 1 23 23 LEU HD22 H 1 0.309 0.01 . 2 . . 668 . A 308 LEU HD22 . 30808 1 236 . 1 . 1 23 23 LEU HD23 H 1 0.309 0.01 . 2 . . 668 . A 308 LEU HD23 . 30808 1 237 . 1 . 1 23 23 LEU CA C 13 54.730 0.052 . 1 . . 288 . A 308 LEU CA . 30808 1 238 . 1 . 1 23 23 LEU CB C 13 43.098 0.072 . 1 . . 287 . A 308 LEU CB . 30808 1 239 . 1 . 1 23 23 LEU CG C 13 26.500 0.055 . 1 . . 574 . A 308 LEU CG . 30808 1 240 . 1 . 1 23 23 LEU CD1 C 13 24.363 0.052 . 2 . . 575 . A 308 LEU CD1 . 30808 1 241 . 1 . 1 23 23 LEU CD2 C 13 24.369 0.048 . 2 . . 745 . A 308 LEU CD2 . 30808 1 242 . 1 . 1 23 23 LEU N N 15 121.480 0.03 . 1 . . 180 . A 308 LEU N . 30808 1 243 . 1 . 1 24 24 LEU H H 1 8.734 0.009 . 1 . . 145 . A 309 LEU H . 30808 1 244 . 1 . 1 24 24 LEU HA H 1 4.226 0.006 . 1 . . 671 . A 309 LEU HA . 30808 1 245 . 1 . 1 24 24 LEU HB2 H 1 0.616 0.004 . 2 . . 732 . A 309 LEU HB2 . 30808 1 246 . 1 . 1 24 24 LEU HB3 H 1 1.033 0.004 . 2 . . 733 . A 309 LEU HB3 . 30808 1 247 . 1 . 1 24 24 LEU HG H 1 1.179 0.006 . 1 . . 739 . A 309 LEU HG . 30808 1 248 . 1 . 1 24 24 LEU HD11 H 1 -0.383 0.007 . 2 . . 735 . A 309 LEU HD11 . 30808 1 249 . 1 . 1 24 24 LEU HD12 H 1 -0.383 0.007 . 2 . . 735 . A 309 LEU HD12 . 30808 1 250 . 1 . 1 24 24 LEU HD13 H 1 -0.383 0.007 . 2 . . 735 . A 309 LEU HD13 . 30808 1 251 . 1 . 1 24 24 LEU HD21 H 1 0.243 0.003 . 2 . . 737 . A 309 LEU HD21 . 30808 1 252 . 1 . 1 24 24 LEU HD22 H 1 0.243 0.003 . 2 . . 737 . A 309 LEU HD22 . 30808 1 253 . 1 . 1 24 24 LEU HD23 H 1 0.243 0.003 . 2 . . 737 . A 309 LEU HD23 . 30808 1 254 . 1 . 1 24 24 LEU CA C 13 53.582 0.044 . 1 . . 289 . A 309 LEU CA . 30808 1 255 . 1 . 1 24 24 LEU CB C 13 43.394 0.054 . 1 . . 290 . A 309 LEU CB . 30808 1 256 . 1 . 1 24 24 LEU CG C 13 25.898 0.047 . 1 . . 738 . A 309 LEU CG . 30808 1 257 . 1 . 1 24 24 LEU CD1 C 13 24.817 0.069 . 2 . . 734 . A 309 LEU CD1 . 30808 1 258 . 1 . 1 24 24 LEU CD2 C 13 23.863 0.07 . 2 . . 736 . A 309 LEU CD2 . 30808 1 259 . 1 . 1 24 24 LEU N N 15 126.922 0.045 . 1 . . 146 . A 309 LEU N . 30808 1 260 . 1 . 1 25 25 LEU H H 1 8.127 0.007 . 1 . . 225 . A 310 LEU H . 30808 1 261 . 1 . 1 25 25 LEU HA H 1 4.740 0.006 . 1 . . 672 . A 310 LEU HA . 30808 1 262 . 1 . 1 25 25 LEU HB2 H 1 1.215 0.005 . 2 . . 673 . A 310 LEU HB2 . 30808 1 263 . 1 . 1 25 25 LEU HB3 H 1 1.523 0.003 . 2 . . 740 . A 310 LEU HB3 . 30808 1 264 . 1 . 1 25 25 LEU HG H 1 1.307 0.005 . 1 . . 741 . A 310 LEU HG . 30808 1 265 . 1 . 1 25 25 LEU HD11 H 1 0.602 0.008 . 2 . . 743 . A 310 LEU HD11 . 30808 1 266 . 1 . 1 25 25 LEU HD12 H 1 0.602 0.008 . 2 . . 743 . A 310 LEU HD12 . 30808 1 267 . 1 . 1 25 25 LEU HD13 H 1 0.602 0.008 . 2 . . 743 . A 310 LEU HD13 . 30808 1 268 . 1 . 1 25 25 LEU HD21 H 1 0.587 0.007 . 2 . . 1753 . A 310 LEU HD21 . 30808 1 269 . 1 . 1 25 25 LEU HD22 H 1 0.587 0.007 . 2 . . 1753 . A 310 LEU HD22 . 30808 1 270 . 1 . 1 25 25 LEU HD23 H 1 0.587 0.007 . 2 . . 1753 . A 310 LEU HD23 . 30808 1 271 . 1 . 1 25 25 LEU CA C 13 53.396 0.065 . 1 . . 296 . A 310 LEU CA . 30808 1 272 . 1 . 1 25 25 LEU CB C 13 43.810 0.056 . 1 . . 291 . A 310 LEU CB . 30808 1 273 . 1 . 1 25 25 LEU CG C 13 27.337 0.055 . 1 . . 576 . A 310 LEU CG . 30808 1 274 . 1 . 1 25 25 LEU CD1 C 13 24.007 0.052 . 2 . . 742 . A 310 LEU CD1 . 30808 1 275 . 1 . 1 25 25 LEU CD2 C 13 25.148 0.053 . 2 . . 712 . A 310 LEU CD2 . 30808 1 276 . 1 . 1 25 25 LEU N N 15 122.828 0.05 . 1 . . 226 . A 310 LEU N . 30808 1 277 . 1 . 1 26 26 CYS H H 1 9.116 0.007 . 1 . . 292 . A 311 CYS H . 30808 1 278 . 1 . 1 26 26 CYS HA H 1 4.657 0.008 . 1 . . 674 . A 311 CYS HA . 30808 1 279 . 1 . 1 26 26 CYS HB2 H 1 2.937 0.005 . 2 . . 746 . A 311 CYS HB2 . 30808 1 280 . 1 . 1 26 26 CYS HB3 H 1 3.539 0.004 . 2 . . 747 . A 311 CYS HB3 . 30808 1 281 . 1 . 1 26 26 CYS CA C 13 60.355 0.053 . 1 . . 295 . A 311 CYS CA . 30808 1 282 . 1 . 1 26 26 CYS CB C 13 30.929 0.06 . 1 . . 294 . A 311 CYS CB . 30808 1 283 . 1 . 1 26 26 CYS N N 15 128.035 0.045 . 1 . . 293 . A 311 CYS N . 30808 1 284 . 1 . 1 27 27 ASP H H 1 9.231 0.005 . 1 . . 125 . A 312 ASP H . 30808 1 285 . 1 . 1 27 27 ASP CA C 13 56.990 0.018 . 1 . . 297 . A 312 ASP CA . 30808 1 286 . 1 . 1 27 27 ASP CB C 13 41.929 0.023 . 1 . . 298 . A 312 ASP CB . 30808 1 287 . 1 . 1 27 27 ASP N N 15 129.838 0.043 . 1 . . 126 . A 312 ASP N . 30808 1 288 . 1 . 1 28 28 GLY H H 1 9.999 0.013 . 1 . . 191 . A 313 GLY H . 30808 1 289 . 1 . 1 28 28 GLY HA2 H 1 4.048 0.009 . 2 . . 675 . A 313 GLY HA2 . 30808 1 290 . 1 . 1 28 28 GLY HA3 H 1 4.155 0.007 . 2 . . 676 . A 313 GLY HA3 . 30808 1 291 . 1 . 1 28 28 GLY CA C 13 46.202 0.069 . 1 . . 577 . A 313 GLY CA . 30808 1 292 . 1 . 1 28 28 GLY N N 15 112.767 0.054 . 1 . . 192 . A 313 GLY N . 30808 1 293 . 1 . 1 29 29 CYS H H 1 8.025 0.014 . 1 . . 161 . A 314 CYS H . 30808 1 294 . 1 . 1 29 29 CYS CA C 13 58.532 0.018 . 1 . . 578 . A 314 CYS CA . 30808 1 295 . 1 . 1 29 29 CYS CB C 13 32.802 . . 1 . . 579 . A 314 CYS CB . 30808 1 296 . 1 . 1 29 29 CYS N N 15 120.999 0.053 . 1 . . 162 . A 314 CYS N . 30808 1 297 . 1 . 1 30 30 ASP H H 1 8.164 0.006 . 1 . . 195 . A 315 ASP H . 30808 1 298 . 1 . 1 30 30 ASP HA H 1 4.705 0.007 . 1 . . 677 . A 315 ASP HA . 30808 1 299 . 1 . 1 30 30 ASP HB2 H 1 3.121 0.01 . 2 . . 678 . A 315 ASP HB2 . 30808 1 300 . 1 . 1 30 30 ASP HB3 H 1 2.821 0.008 . 2 . . 679 . A 315 ASP HB3 . 30808 1 301 . 1 . 1 30 30 ASP CA C 13 56.408 0.032 . 1 . . 331 . A 315 ASP CA . 30808 1 302 . 1 . 1 30 30 ASP CB C 13 41.417 0.072 . 1 . . 330 . A 315 ASP CB . 30808 1 303 . 1 . 1 30 30 ASP N N 15 119.080 0.052 . 1 . . 196 . A 315 ASP N . 30808 1 304 . 1 . 1 31 31 ASP H H 1 8.794 0.013 . 1 . . 207 . A 316 ASP H . 30808 1 305 . 1 . 1 31 31 ASP HA H 1 4.808 0.007 . 1 . . 680 . A 316 ASP HA . 30808 1 306 . 1 . 1 31 31 ASP HB2 H 1 3.116 0.013 . 2 . . 681 . A 316 ASP HB2 . 30808 1 307 . 1 . 1 31 31 ASP HB3 H 1 2.609 0.008 . 2 . . 682 . A 316 ASP HB3 . 30808 1 308 . 1 . 1 31 31 ASP CA C 13 55.740 0.067 . 1 . . 581 . A 316 ASP CA . 30808 1 309 . 1 . 1 31 31 ASP CB C 13 42.413 0.056 . 1 . . 580 . A 316 ASP CB . 30808 1 310 . 1 . 1 31 31 ASP N N 15 122.738 0.028 . 1 . . 208 . A 316 ASP N . 30808 1 311 . 1 . 1 32 32 SER H H 1 8.029 0.011 . 1 . . 139 . A 317 SER H . 30808 1 312 . 1 . 1 32 32 SER HA H 1 5.893 0.013 . 1 . . 749 . A 317 SER HA . 30808 1 313 . 1 . 1 32 32 SER HB2 H 1 3.409 0.003 . 1 . . 750 . A 317 SER HB2 . 30808 1 314 . 1 . 1 32 32 SER HB3 H 1 3.409 0.003 . 1 . . 751 . A 317 SER HB3 . 30808 1 315 . 1 . 1 32 32 SER CA C 13 56.550 0.049 . 1 . . 299 . A 317 SER CA . 30808 1 316 . 1 . 1 32 32 SER CB C 13 66.266 0.052 . 1 . . 300 . A 317 SER CB . 30808 1 317 . 1 . 1 32 32 SER N N 15 113.237 0.049 . 1 . . 140 . A 317 SER N . 30808 1 318 . 1 . 1 33 33 TYR H H 1 8.526 0.005 . 1 . . 199 . A 318 TYR H . 30808 1 319 . 1 . 1 33 33 TYR HA H 1 5.475 0.003 . 1 . . 683 . A 318 TYR HA . 30808 1 320 . 1 . 1 33 33 TYR HB2 H 1 2.780 0.007 . 2 . . 752 . A 318 TYR HB2 . 30808 1 321 . 1 . 1 33 33 TYR HB3 H 1 2.520 0.01 . 2 . . 753 . A 318 TYR HB3 . 30808 1 322 . 1 . 1 33 33 TYR HD1 H 1 6.989 0.007 . 1 . . 894 . A 318 TYR HD1 . 30808 1 323 . 1 . 1 33 33 TYR HD2 H 1 6.989 0.007 . 1 . . 894 . A 318 TYR HD2 . 30808 1 324 . 1 . 1 33 33 TYR HE1 H 1 6.616 0.005 . 1 . . 893 . A 318 TYR HE1 . 30808 1 325 . 1 . 1 33 33 TYR HE2 H 1 6.616 0.005 . 1 . . 893 . A 318 TYR HE2 . 30808 1 326 . 1 . 1 33 33 TYR CA C 13 56.477 0.052 . 1 . . 301 . A 318 TYR CA . 30808 1 327 . 1 . 1 33 33 TYR CB C 13 44.558 0.035 . 1 . . 302 . A 318 TYR CB . 30808 1 328 . 1 . 1 33 33 TYR CD1 C 13 133.299 0.049 . 1 . . 895 . A 318 TYR CD1 . 30808 1 329 . 1 . 1 33 33 TYR CD2 C 13 133.299 0.049 . 1 . . 895 . A 318 TYR CD2 . 30808 1 330 . 1 . 1 33 33 TYR CE1 C 13 117.730 0.062 . 1 . . 892 . A 318 TYR CE1 . 30808 1 331 . 1 . 1 33 33 TYR CE2 C 13 117.730 0.062 . 1 . . 892 . A 318 TYR CE2 . 30808 1 332 . 1 . 1 33 33 TYR N N 15 118.397 0.035 . 1 . . 200 . A 318 TYR N . 30808 1 333 . 1 . 1 34 34 HIS H H 1 9.124 0.008 . 1 . . 167 . A 319 HIS H . 30808 1 334 . 1 . 1 34 34 HIS HA H 1 5.060 0.004 . 1 . . 684 . A 319 HIS HA . 30808 1 335 . 1 . 1 34 34 HIS HB2 H 1 1.343 0.006 . 2 . . 829 . A 319 HIS HB2 . 30808 1 336 . 1 . 1 34 34 HIS HB3 H 1 3.075 0.002 . 2 . . 830 . A 319 HIS HB3 . 30808 1 337 . 1 . 1 34 34 HIS HD2 H 1 6.697 0.007 . 1 . . 912 . A 319 HIS HD2 . 30808 1 338 . 1 . 1 34 34 HIS HE1 H 1 7.511 0.007 . 1 . . 909 . A 319 HIS HE1 . 30808 1 339 . 1 . 1 34 34 HIS CA C 13 57.896 0.053 . 1 . . 507 . A 319 HIS CA . 30808 1 340 . 1 . 1 34 34 HIS CB C 13 30.643 0.066 . 1 . . 303 . A 319 HIS CB . 30808 1 341 . 1 . 1 34 34 HIS CD2 C 13 118.106 0.027 . 1 . . 911 . A 319 HIS CD2 . 30808 1 342 . 1 . 1 34 34 HIS CE1 C 13 138.969 0.028 . 1 . . 910 . A 319 HIS CE1 . 30808 1 343 . 1 . 1 34 34 HIS N N 15 121.296 0.049 . 1 . . 168 . A 319 HIS N . 30808 1 344 . 1 . 1 35 35 THR H H 1 8.885 0.011 . 1 . . 121 . A 320 THR H . 30808 1 345 . 1 . 1 35 35 THR HA H 1 3.623 0.006 . 1 . . 755 . A 320 THR HA . 30808 1 346 . 1 . 1 35 35 THR HB H 1 4.412 0.007 . 1 . . 754 . A 320 THR HB . 30808 1 347 . 1 . 1 35 35 THR HG21 H 1 1.137 0.009 . 1 . . 756 . A 320 THR HG21 . 30808 1 348 . 1 . 1 35 35 THR HG22 H 1 1.137 0.009 . 1 . . 756 . A 320 THR HG22 . 30808 1 349 . 1 . 1 35 35 THR HG23 H 1 1.137 0.009 . 1 . . 756 . A 320 THR HG23 . 30808 1 350 . 1 . 1 35 35 THR CA C 13 65.007 0.021 . 1 . . 304 . A 320 THR CA . 30808 1 351 . 1 . 1 35 35 THR CB C 13 66.123 0.037 . 1 . . 305 . A 320 THR CB . 30808 1 352 . 1 . 1 35 35 THR CG2 C 13 23.776 0.02 . 1 . . 582 . A 320 THR CG2 . 30808 1 353 . 1 . 1 35 35 THR N N 15 113.413 0.032 . 1 . . 122 . A 320 THR N . 30808 1 354 . 1 . 1 36 36 PHE H H 1 6.513 0.005 . 1 . . 131 . A 321 PHE H . 30808 1 355 . 1 . 1 36 36 PHE HA H 1 4.730 0.005 . 1 . . 685 . A 321 PHE HA . 30808 1 356 . 1 . 1 36 36 PHE HB2 H 1 2.981 0.003 . 2 . . 757 . A 321 PHE HB2 . 30808 1 357 . 1 . 1 36 36 PHE HB3 H 1 3.579 0.004 . 2 . . 758 . A 321 PHE HB3 . 30808 1 358 . 1 . 1 36 36 PHE HD1 H 1 7.254 0.006 . 1 . . 897 . A 321 PHE HD1 . 30808 1 359 . 1 . 1 36 36 PHE HD2 H 1 7.254 0.006 . 1 . . 897 . A 321 PHE HD2 . 30808 1 360 . 1 . 1 36 36 PHE HE1 H 1 7.017 0.007 . 1 . . 899 . A 321 PHE HE1 . 30808 1 361 . 1 . 1 36 36 PHE HE2 H 1 7.017 0.007 . 1 . . 899 . A 321 PHE HE2 . 30808 1 362 . 1 . 1 36 36 PHE HZ H 1 6.370 0.007 . 1 . . 901 . A 321 PHE HZ . 30808 1 363 . 1 . 1 36 36 PHE CA C 13 56.219 0.051 . 1 . . 307 . A 321 PHE CA . 30808 1 364 . 1 . 1 36 36 PHE CB C 13 37.462 0.028 . 1 . . 306 . A 321 PHE CB . 30808 1 365 . 1 . 1 36 36 PHE CD1 C 13 132.847 0.042 . 1 . . 896 . A 321 PHE CD1 . 30808 1 366 . 1 . 1 36 36 PHE CD2 C 13 132.847 0.042 . 1 . . 896 . A 321 PHE CD2 . 30808 1 367 . 1 . 1 36 36 PHE CE1 C 13 131.910 0.067 . 1 . . 898 . A 321 PHE CE1 . 30808 1 368 . 1 . 1 36 36 PHE CE2 C 13 131.910 0.067 . 1 . . 898 . A 321 PHE CE2 . 30808 1 369 . 1 . 1 36 36 PHE CZ C 13 129.939 0.068 . 1 . . 900 . A 321 PHE CZ . 30808 1 370 . 1 . 1 36 36 PHE N N 15 111.308 0.027 . 1 . . 132 . A 321 PHE N . 30808 1 371 . 1 . 1 37 37 CYS H H 1 7.525 0.01 . 1 . . 123 . A 322 CYS H . 30808 1 372 . 1 . 1 37 37 CYS HA H 1 4.400 0.003 . 1 . . 686 . A 322 CYS HA . 30808 1 373 . 1 . 1 37 37 CYS HB2 H 1 2.913 0.007 . 2 . . 759 . A 322 CYS HB2 . 30808 1 374 . 1 . 1 37 37 CYS HB3 H 1 3.464 0.003 . 2 . . 760 . A 322 CYS HB3 . 30808 1 375 . 1 . 1 37 37 CYS CA C 13 61.629 0.061 . 1 . . 309 . A 322 CYS CA . 30808 1 376 . 1 . 1 37 37 CYS CB C 13 31.519 0.068 . 1 . . 308 . A 322 CYS CB . 30808 1 377 . 1 . 1 37 37 CYS N N 15 123.557 0.045 . 1 . . 124 . A 322 CYS N . 30808 1 378 . 1 . 1 38 38 LEU H H 1 6.500 0.009 . 1 . . 143 . A 323 LEU H . 30808 1 379 . 1 . 1 38 38 LEU HA H 1 4.105 0.003 . 1 . . 687 . A 323 LEU HA . 30808 1 380 . 1 . 1 38 38 LEU HB2 H 1 1.455 0.004 . 2 . . 761 . A 323 LEU HB2 . 30808 1 381 . 1 . 1 38 38 LEU HB3 H 1 1.758 0.008 . 2 . . 762 . A 323 LEU HB3 . 30808 1 382 . 1 . 1 38 38 LEU HG H 1 1.833 0.01 . 1 . . 1459 . A 323 LEU HG . 30808 1 383 . 1 . 1 38 38 LEU HD11 H 1 0.707 0.004 . 2 . . 763 . A 323 LEU HD11 . 30808 1 384 . 1 . 1 38 38 LEU HD12 H 1 0.707 0.004 . 2 . . 763 . A 323 LEU HD12 . 30808 1 385 . 1 . 1 38 38 LEU HD13 H 1 0.707 0.004 . 2 . . 763 . A 323 LEU HD13 . 30808 1 386 . 1 . 1 38 38 LEU HD21 H 1 0.881 0.008 . 2 . . 1461 . A 323 LEU HD21 . 30808 1 387 . 1 . 1 38 38 LEU HD22 H 1 0.881 0.008 . 2 . . 1461 . A 323 LEU HD22 . 30808 1 388 . 1 . 1 38 38 LEU HD23 H 1 0.881 0.008 . 2 . . 1461 . A 323 LEU HD23 . 30808 1 389 . 1 . 1 38 38 LEU CA C 13 55.048 0.029 . 1 . . 311 . A 323 LEU CA . 30808 1 390 . 1 . 1 38 38 LEU CB C 13 44.212 0.031 . 1 . . 310 . A 323 LEU CB . 30808 1 391 . 1 . 1 38 38 LEU CG C 13 27.016 0.025 . 1 . . 1462 . A 323 LEU CG . 30808 1 392 . 1 . 1 38 38 LEU CD1 C 13 23.156 0.074 . 2 . . 583 . A 323 LEU CD1 . 30808 1 393 . 1 . 1 38 38 LEU CD2 C 13 27.007 0.043 . 2 . . 1460 . A 323 LEU CD2 . 30808 1 394 . 1 . 1 38 38 LEU N N 15 119.781 0.03 . 1 . . 144 . A 323 LEU N . 30808 1 395 . 1 . 1 39 39 ILE H H 1 8.129 0.005 . 1 . . 283 . A 324 ILE H . 30808 1 396 . 1 . 1 39 39 ILE HA H 1 4.253 0.003 . 1 . . 871 . A 324 ILE HA . 30808 1 397 . 1 . 1 39 39 ILE HB H 1 1.731 0.005 . 1 . . 869 . A 324 ILE HB . 30808 1 398 . 1 . 1 39 39 ILE HG12 H 1 0.874 0.004 . 2 . . 877 . A 324 ILE HG12 . 30808 1 399 . 1 . 1 39 39 ILE HG13 H 1 1.388 0.002 . 2 . . 878 . A 324 ILE HG13 . 30808 1 400 . 1 . 1 39 39 ILE HG21 H 1 0.819 0.003 . 1 . . 874 . A 324 ILE HG21 . 30808 1 401 . 1 . 1 39 39 ILE HG22 H 1 0.819 0.003 . 1 . . 874 . A 324 ILE HG22 . 30808 1 402 . 1 . 1 39 39 ILE HG23 H 1 0.819 0.003 . 1 . . 874 . A 324 ILE HG23 . 30808 1 403 . 1 . 1 39 39 ILE HD11 H 1 0.781 0.004 . 1 . . 876 . A 324 ILE HD11 . 30808 1 404 . 1 . 1 39 39 ILE HD12 H 1 0.781 0.004 . 1 . . 876 . A 324 ILE HD12 . 30808 1 405 . 1 . 1 39 39 ILE HD13 H 1 0.781 0.004 . 1 . . 876 . A 324 ILE HD13 . 30808 1 406 . 1 . 1 39 39 ILE CA C 13 57.824 0.006 . 1 . . 870 . A 324 ILE CA . 30808 1 407 . 1 . 1 39 39 ILE CB C 13 40.006 0.02 . 1 . . 868 . A 324 ILE CB . 30808 1 408 . 1 . 1 39 39 ILE CG1 C 13 26.913 0.031 . 1 . . 872 . A 324 ILE CG1 . 30808 1 409 . 1 . 1 39 39 ILE CG2 C 13 17.191 0.023 . 1 . . 873 . A 324 ILE CG2 . 30808 1 410 . 1 . 1 39 39 ILE CD1 C 13 13.337 0.015 . 1 . . 875 . A 324 ILE CD1 . 30808 1 411 . 1 . 1 39 39 ILE N N 15 118.612 0.019 . 1 . . 284 . A 324 ILE N . 30808 1 412 . 1 . 1 40 40 PRO HA H 1 5.041 0.005 . 1 . . 913 . A 325 PRO HA . 30808 1 413 . 1 . 1 40 40 PRO HB2 H 1 2.073 0.008 . 2 . . 919 . A 325 PRO HB2 . 30808 1 414 . 1 . 1 40 40 PRO HB3 H 1 2.459 0.002 . 2 . . 920 . A 325 PRO HB3 . 30808 1 415 . 1 . 1 40 40 PRO HG2 H 1 1.919 0.013 . 2 . . 921 . A 325 PRO HG2 . 30808 1 416 . 1 . 1 40 40 PRO HG3 H 1 1.962 0.011 . 2 . . 922 . A 325 PRO HG3 . 30808 1 417 . 1 . 1 40 40 PRO HD2 H 1 3.523 0.003 . 2 . . 916 . A 325 PRO HD2 . 30808 1 418 . 1 . 1 40 40 PRO HD3 H 1 3.685 0.009 . 2 . . 917 . A 325 PRO HD3 . 30808 1 419 . 1 . 1 40 40 PRO CA C 13 62.193 0.007 . 1 . . 914 . A 325 PRO CA . 30808 1 420 . 1 . 1 40 40 PRO CB C 13 33.072 0.06 . 1 . . 918 . A 325 PRO CB . 30808 1 421 . 1 . 1 40 40 PRO CG C 13 24.843 0.014 . 1 . . 923 . A 325 PRO CG . 30808 1 422 . 1 . 1 40 40 PRO CD C 13 49.986 0.027 . 1 . . 915 . A 325 PRO CD . 30808 1 423 . 1 . 1 41 41 PRO HA H 1 4.363 0.003 . 1 . . 688 . A 326 PRO HA . 30808 1 424 . 1 . 1 41 41 PRO HB2 H 1 2.012 0.004 . 2 . . 764 . A 326 PRO HB2 . 30808 1 425 . 1 . 1 41 41 PRO HB3 H 1 2.267 0.004 . 2 . . 765 . A 326 PRO HB3 . 30808 1 426 . 1 . 1 41 41 PRO HG2 H 1 2.084 0.004 . 1 . . 766 . A 326 PRO HG2 . 30808 1 427 . 1 . 1 41 41 PRO HG3 H 1 2.084 0.004 . 1 . . 767 . A 326 PRO HG3 . 30808 1 428 . 1 . 1 41 41 PRO HD2 H 1 3.861 0.009 . 2 . . 768 . A 326 PRO HD2 . 30808 1 429 . 1 . 1 41 41 PRO HD3 H 1 3.914 0.013 . 2 . . 769 . A 326 PRO HD3 . 30808 1 430 . 1 . 1 41 41 PRO CA C 13 63.940 0.035 . 1 . . 584 . A 326 PRO CA . 30808 1 431 . 1 . 1 41 41 PRO CB C 13 32.000 0.052 . 1 . . 586 . A 326 PRO CB . 30808 1 432 . 1 . 1 41 41 PRO CG C 13 26.956 0.038 . 1 . . 587 . A 326 PRO CG . 30808 1 433 . 1 . 1 41 41 PRO CD C 13 50.661 0.074 . 1 . . 585 . A 326 PRO CD . 30808 1 434 . 1 . 1 42 42 LEU H H 1 7.250 0.011 . 1 . . 129 . A 327 LEU H . 30808 1 435 . 1 . 1 42 42 LEU HA H 1 4.825 0.005 . 1 . . 858 . A 327 LEU HA . 30808 1 436 . 1 . 1 42 42 LEU HB2 H 1 1.631 0.004 . 2 . . 859 . A 327 LEU HB2 . 30808 1 437 . 1 . 1 42 42 LEU HB3 H 1 1.400 0.006 . 2 . . 861 . A 327 LEU HB3 . 30808 1 438 . 1 . 1 42 42 LEU HG H 1 1.812 0.011 . 1 . . 863 . A 327 LEU HG . 30808 1 439 . 1 . 1 42 42 LEU HD11 H 1 0.797 0.008 . 2 . . 865 . A 327 LEU HD11 . 30808 1 440 . 1 . 1 42 42 LEU HD12 H 1 0.797 0.008 . 2 . . 865 . A 327 LEU HD12 . 30808 1 441 . 1 . 1 42 42 LEU HD13 H 1 0.797 0.008 . 2 . . 865 . A 327 LEU HD13 . 30808 1 442 . 1 . 1 42 42 LEU HD21 H 1 0.940 0.004 . 2 . . 867 . A 327 LEU HD21 . 30808 1 443 . 1 . 1 42 42 LEU HD22 H 1 0.940 0.004 . 2 . . 867 . A 327 LEU HD22 . 30808 1 444 . 1 . 1 42 42 LEU HD23 H 1 0.940 0.004 . 2 . . 867 . A 327 LEU HD23 . 30808 1 445 . 1 . 1 42 42 LEU CA C 13 51.798 0.024 . 1 . . 857 . A 327 LEU CA . 30808 1 446 . 1 . 1 42 42 LEU CB C 13 43.060 0.068 . 1 . . 860 . A 327 LEU CB . 30808 1 447 . 1 . 1 42 42 LEU CG C 13 27.132 0.039 . 1 . . 862 . A 327 LEU CG . 30808 1 448 . 1 . 1 42 42 LEU CD1 C 13 25.828 0.035 . 2 . . 864 . A 327 LEU CD1 . 30808 1 449 . 1 . 1 42 42 LEU CD2 C 13 23.027 0.007 . 2 . . 866 . A 327 LEU CD2 . 30808 1 450 . 1 . 1 42 42 LEU N N 15 114.667 0.039 . 1 . . 130 . A 327 LEU N . 30808 1 451 . 1 . 1 43 43 PRO HA H 1 4.445 0.008 . 1 . . 689 . A 328 PRO HA . 30808 1 452 . 1 . 1 43 43 PRO HB2 H 1 1.898 0.008 . 2 . . 770 . A 328 PRO HB2 . 30808 1 453 . 1 . 1 43 43 PRO HB3 H 1 2.257 0.007 . 2 . . 771 . A 328 PRO HB3 . 30808 1 454 . 1 . 1 43 43 PRO HG2 H 1 2.138 0.003 . 2 . . 772 . A 328 PRO HG2 . 30808 1 455 . 1 . 1 43 43 PRO HG3 H 1 2.005 0.005 . 2 . . 773 . A 328 PRO HG3 . 30808 1 456 . 1 . 1 43 43 PRO HD2 H 1 3.693 0.008 . 2 . . 774 . A 328 PRO HD2 . 30808 1 457 . 1 . 1 43 43 PRO HD3 H 1 3.692 0.007 . 2 . . 775 . A 328 PRO HD3 . 30808 1 458 . 1 . 1 43 43 PRO CA C 13 62.836 0.024 . 1 . . 588 . A 328 PRO CA . 30808 1 459 . 1 . 1 43 43 PRO CB C 13 32.127 0.07 . 1 . . 590 . A 328 PRO CB . 30808 1 460 . 1 . 1 43 43 PRO CG C 13 27.347 0.045 . 1 . . 591 . A 328 PRO CG . 30808 1 461 . 1 . 1 43 43 PRO CD C 13 49.938 0.042 . 1 . . 589 . A 328 PRO CD . 30808 1 462 . 1 . 1 44 44 ASP H H 1 7.660 0.009 . 1 . . 135 . A 329 ASP H . 30808 1 463 . 1 . 1 44 44 ASP HA H 1 4.728 0.004 . 1 . . 691 . A 329 ASP HA . 30808 1 464 . 1 . 1 44 44 ASP HB2 H 1 2.545 0.005 . 2 . . 690 . A 329 ASP HB2 . 30808 1 465 . 1 . 1 44 44 ASP HB3 H 1 2.546 0.002 . 2 . . 692 . A 329 ASP HB3 . 30808 1 466 . 1 . 1 44 44 ASP CA C 13 51.837 0.074 . 1 . . 313 . A 329 ASP CA . 30808 1 467 . 1 . 1 44 44 ASP CB C 13 43.421 0.034 . 1 . . 312 . A 329 ASP CB . 30808 1 468 . 1 . 1 44 44 ASP N N 15 121.642 0.029 . 1 . . 136 . A 329 ASP N . 30808 1 469 . 1 . 1 45 45 VAL H H 1 8.768 0.011 . 1 . . 193 . A 330 VAL H . 30808 1 470 . 1 . 1 45 45 VAL HA H 1 3.892 0.007 . 1 . . 850 . A 330 VAL HA . 30808 1 471 . 1 . 1 45 45 VAL HB H 1 1.988 0.005 . 1 . . 852 . A 330 VAL HB . 30808 1 472 . 1 . 1 45 45 VAL HG11 H 1 0.926 0.008 . 2 . . 854 . A 330 VAL HG11 . 30808 1 473 . 1 . 1 45 45 VAL HG12 H 1 0.926 0.008 . 2 . . 854 . A 330 VAL HG12 . 30808 1 474 . 1 . 1 45 45 VAL HG13 H 1 0.926 0.008 . 2 . . 854 . A 330 VAL HG13 . 30808 1 475 . 1 . 1 45 45 VAL HG21 H 1 0.994 0.007 . 2 . . 856 . A 330 VAL HG21 . 30808 1 476 . 1 . 1 45 45 VAL HG22 H 1 0.994 0.007 . 2 . . 856 . A 330 VAL HG22 . 30808 1 477 . 1 . 1 45 45 VAL HG23 H 1 0.994 0.007 . 2 . . 856 . A 330 VAL HG23 . 30808 1 478 . 1 . 1 45 45 VAL CA C 13 60.726 0.051 . 1 . . 849 . A 330 VAL CA . 30808 1 479 . 1 . 1 45 45 VAL CB C 13 32.395 0.027 . 1 . . 851 . A 330 VAL CB . 30808 1 480 . 1 . 1 45 45 VAL CG1 C 13 20.677 0.011 . 2 . . 853 . A 330 VAL CG1 . 30808 1 481 . 1 . 1 45 45 VAL CG2 C 13 21.612 0.023 . 2 . . 855 . A 330 VAL CG2 . 30808 1 482 . 1 . 1 45 45 VAL N N 15 121.970 0.032 . 1 . . 194 . A 330 VAL N . 30808 1 483 . 1 . 1 46 46 PRO HA H 1 4.461 0.005 . 1 . . 693 . A 331 PRO HA . 30808 1 484 . 1 . 1 46 46 PRO HB2 H 1 1.989 0.005 . 2 . . 776 . A 331 PRO HB2 . 30808 1 485 . 1 . 1 46 46 PRO HB3 H 1 2.356 0.006 . 2 . . 777 . A 331 PRO HB3 . 30808 1 486 . 1 . 1 46 46 PRO HG2 H 1 1.854 0.006 . 2 . . 778 . A 331 PRO HG2 . 30808 1 487 . 1 . 1 46 46 PRO HG3 H 1 1.918 0.007 . 2 . . 779 . A 331 PRO HG3 . 30808 1 488 . 1 . 1 46 46 PRO HD2 H 1 3.462 0.01 . 2 . . 780 . A 331 PRO HD2 . 30808 1 489 . 1 . 1 46 46 PRO HD3 H 1 3.748 0.006 . 2 . . 781 . A 331 PRO HD3 . 30808 1 490 . 1 . 1 46 46 PRO CA C 13 62.840 0.042 . 1 . . 592 . A 331 PRO CA . 30808 1 491 . 1 . 1 46 46 PRO CB C 13 32.255 0.063 . 1 . . 594 . A 331 PRO CB . 30808 1 492 . 1 . 1 46 46 PRO CG C 13 27.089 0.056 . 1 . . 595 . A 331 PRO CG . 30808 1 493 . 1 . 1 46 46 PRO CD C 13 51.378 0.016 . 1 . . 593 . A 331 PRO CD . 30808 1 494 . 1 . 1 47 47 LYS H H 1 8.530 0.005 . 1 . . 173 . A 332 LYS H . 30808 1 495 . 1 . 1 47 47 LYS HA H 1 4.359 0.002 . 1 . . 694 . A 332 LYS HA . 30808 1 496 . 1 . 1 47 47 LYS HB2 H 1 1.772 0.004 . 2 . . 782 . A 332 LYS HB2 . 30808 1 497 . 1 . 1 47 47 LYS HB3 H 1 1.880 0.005 . 2 . . 783 . A 332 LYS HB3 . 30808 1 498 . 1 . 1 47 47 LYS HG2 H 1 1.473 0.004 . 2 . . 784 . A 332 LYS HG2 . 30808 1 499 . 1 . 1 47 47 LYS HG3 H 1 1.552 0.007 . 2 . . 785 . A 332 LYS HG3 . 30808 1 500 . 1 . 1 47 47 LYS HD2 H 1 1.702 0.006 . 1 . . 788 . A 332 LYS HD2 . 30808 1 501 . 1 . 1 47 47 LYS HD3 H 1 1.702 0.006 . 1 . . 789 . A 332 LYS HD3 . 30808 1 502 . 1 . 1 47 47 LYS HE2 H 1 3.038 0.008 . 2 . . 786 . A 332 LYS HE2 . 30808 1 503 . 1 . 1 47 47 LYS HE3 H 1 3.038 0.009 . 2 . . 787 . A 332 LYS HE3 . 30808 1 504 . 1 . 1 47 47 LYS CA C 13 56.044 0.019 . 1 . . 524 . A 332 LYS CA . 30808 1 505 . 1 . 1 47 47 LYS CB C 13 32.748 0.046 . 1 . . 314 . A 332 LYS CB . 30808 1 506 . 1 . 1 47 47 LYS CG C 13 25.043 0.062 . 1 . . 598 . A 332 LYS CG . 30808 1 507 . 1 . 1 47 47 LYS CD C 13 28.777 0.055 . 1 . . 597 . A 332 LYS CD . 30808 1 508 . 1 . 1 47 47 LYS CE C 13 42.313 0.055 . 1 . . 596 . A 332 LYS CE . 30808 1 509 . 1 . 1 47 47 LYS N N 15 121.227 0.026 . 1 . . 174 . A 332 LYS N . 30808 1 510 . 1 . 1 48 48 GLY H H 1 8.155 0.007 . 1 . . 215 . A 333 GLY H . 30808 1 511 . 1 . 1 48 48 GLY HA2 H 1 4.001 0.009 . 2 . . 695 . A 333 GLY HA2 . 30808 1 512 . 1 . 1 48 48 GLY HA3 H 1 4.053 0.008 . 2 . . 696 . A 333 GLY HA3 . 30808 1 513 . 1 . 1 48 48 GLY CA C 13 44.633 0.073 . 1 . . 315 . A 333 GLY CA . 30808 1 514 . 1 . 1 48 48 GLY N N 15 109.848 0.007 . 1 . . 216 . A 333 GLY N . 30808 1 515 . 1 . 1 49 49 ASP H H 1 8.301 0.007 . 1 . . 241 . A 334 ASP H . 30808 1 516 . 1 . 1 49 49 ASP HA H 1 4.671 0.007 . 1 . . 697 . A 334 ASP HA . 30808 1 517 . 1 . 1 49 49 ASP HB2 H 1 2.561 0.005 . 2 . . 698 . A 334 ASP HB2 . 30808 1 518 . 1 . 1 49 49 ASP HB3 H 1 2.644 0.003 . 2 . . 699 . A 334 ASP HB3 . 30808 1 519 . 1 . 1 49 49 ASP CA C 13 54.713 0.063 . 1 . . 317 . A 334 ASP CA . 30808 1 520 . 1 . 1 49 49 ASP CB C 13 41.445 0.068 . 1 . . 316 . A 334 ASP CB . 30808 1 521 . 1 . 1 49 49 ASP N N 15 121.467 0.035 . 1 . . 242 . A 334 ASP N . 30808 1 522 . 1 . 1 50 50 TRP H H 1 9.249 0.014 . 1 . . 233 . A 335 TRP H . 30808 1 523 . 1 . 1 50 50 TRP HA H 1 4.462 0.008 . 1 . . 700 . A 335 TRP HA . 30808 1 524 . 1 . 1 50 50 TRP HB2 H 1 3.054 0.009 . 2 . . 790 . A 335 TRP HB2 . 30808 1 525 . 1 . 1 50 50 TRP HB3 H 1 3.226 0.008 . 2 . . 791 . A 335 TRP HB3 . 30808 1 526 . 1 . 1 50 50 TRP HE1 H 1 12.022 0.011 . 1 . . 927 . A 335 TRP HE1 . 30808 1 527 . 1 . 1 50 50 TRP HE3 H 1 7.264 0.006 . 1 . . 905 . A 335 TRP HE3 . 30808 1 528 . 1 . 1 50 50 TRP HZ2 H 1 7.190 0.005 . 1 . . 902 . A 335 TRP HZ2 . 30808 1 529 . 1 . 1 50 50 TRP HZ3 H 1 6.802 0.005 . 1 . . 907 . A 335 TRP HZ3 . 30808 1 530 . 1 . 1 50 50 TRP HH2 H 1 6.711 0.006 . 1 . . 904 . A 335 TRP HH2 . 30808 1 531 . 1 . 1 50 50 TRP CA C 13 59.946 0.027 . 1 . . 318 . A 335 TRP CA . 30808 1 532 . 1 . 1 50 50 TRP CB C 13 30.322 0.072 . 1 . . 529 . A 335 TRP CB . 30808 1 533 . 1 . 1 50 50 TRP CD1 C 13 125.920 . . 1 . . 879 . A 335 TRP CD1 . 30808 1 534 . 1 . 1 50 50 TRP CE3 C 13 121.271 0.072 . 1 . . 906 . A 335 TRP CE3 . 30808 1 535 . 1 . 1 50 50 TRP CZ2 C 13 114.886 0.026 . 1 . . 831 . A 335 TRP CZ2 . 30808 1 536 . 1 . 1 50 50 TRP CZ3 C 13 120.129 0.038 . 1 . . 908 . A 335 TRP CZ3 . 30808 1 537 . 1 . 1 50 50 TRP CH2 C 13 122.265 0.047 . 1 . . 903 . A 335 TRP CH2 . 30808 1 538 . 1 . 1 50 50 TRP N N 15 125.718 0.016 . 1 . . 234 . A 335 TRP N . 30808 1 539 . 1 . 1 50 50 TRP NE1 N 15 141.38 0.057 . 1 . . 926 . A 335 TRP NE1 . 30808 1 540 . 1 . 1 51 51 ARG H H 1 6.551 0.012 . 1 . . 133 . A 336 ARG H . 30808 1 541 . 1 . 1 51 51 ARG HA H 1 4.981 0.013 . 1 . . 701 . A 336 ARG HA . 30808 1 542 . 1 . 1 51 51 ARG HB2 H 1 1.227 0.006 . 2 . . 792 . A 336 ARG HB2 . 30808 1 543 . 1 . 1 51 51 ARG HB3 H 1 1.227 0.006 . 2 . . 793 . A 336 ARG HB3 . 30808 1 544 . 1 . 1 51 51 ARG HG2 H 1 1.363 0.005 . 2 . . 794 . A 336 ARG HG2 . 30808 1 545 . 1 . 1 51 51 ARG HG3 H 1 1.555 0.004 . 2 . . 795 . A 336 ARG HG3 . 30808 1 546 . 1 . 1 51 51 ARG HD2 H 1 3.003 0.007 . 2 . . 702 . A 336 ARG HD2 . 30808 1 547 . 1 . 1 51 51 ARG HD3 H 1 3.003 0.007 . 2 . . 703 . A 336 ARG HD3 . 30808 1 548 . 1 . 1 51 51 ARG CA C 13 52.706 0.078 . 1 . . 320 . A 336 ARG CA . 30808 1 549 . 1 . 1 51 51 ARG CB C 13 33.803 0.068 . 1 . . 319 . A 336 ARG CB . 30808 1 550 . 1 . 1 51 51 ARG CG C 13 27.825 0.074 . 1 . . 600 . A 336 ARG CG . 30808 1 551 . 1 . 1 51 51 ARG CD C 13 43.277 0.05 . 1 . . 599 . A 336 ARG CD . 30808 1 552 . 1 . 1 51 51 ARG N N 15 124.312 0.036 . 1 . . 134 . A 336 ARG N . 30808 1 553 . 1 . 1 52 52 CYS H H 1 9.208 0.013 . 1 . . 159 . A 337 CYS H . 30808 1 554 . 1 . 1 52 52 CYS HA H 1 3.749 0.004 . 1 . . 837 . A 337 CYS HA . 30808 1 555 . 1 . 1 52 52 CYS HB2 H 1 2.494 0.007 . 2 . . 839 . A 337 CYS HB2 . 30808 1 556 . 1 . 1 52 52 CYS HB3 H 1 3.215 0.007 . 2 . . 840 . A 337 CYS HB3 . 30808 1 557 . 1 . 1 52 52 CYS CA C 13 57.155 0.066 . 1 . . 836 . A 337 CYS CA . 30808 1 558 . 1 . 1 52 52 CYS CB C 13 29.549 0.067 . 1 . . 838 . A 337 CYS CB . 30808 1 559 . 1 . 1 52 52 CYS N N 15 126.476 0.046 . 1 . . 160 . A 337 CYS N . 30808 1 560 . 1 . 1 53 53 PRO HA H 1 4.095 0.003 . 1 . . 704 . A 338 PRO HA . 30808 1 561 . 1 . 1 53 53 PRO HB2 H 1 1.866 0.014 . 2 . . 796 . A 338 PRO HB2 . 30808 1 562 . 1 . 1 53 53 PRO HB3 H 1 2.399 0.005 . 2 . . 797 . A 338 PRO HB3 . 30808 1 563 . 1 . 1 53 53 PRO HG2 H 1 1.979 0.008 . 2 . . 798 . A 338 PRO HG2 . 30808 1 564 . 1 . 1 53 53 PRO HG3 H 1 1.980 0.008 . 2 . . 799 . A 338 PRO HG3 . 30808 1 565 . 1 . 1 53 53 PRO HD2 H 1 3.134 0.011 . 2 . . 800 . A 338 PRO HD2 . 30808 1 566 . 1 . 1 53 53 PRO HD3 H 1 3.376 0.007 . 2 . . 801 . A 338 PRO HD3 . 30808 1 567 . 1 . 1 53 53 PRO CA C 13 65.384 0.067 . 1 . . 601 . A 338 PRO CA . 30808 1 568 . 1 . 1 53 53 PRO CB C 13 32.214 0.058 . 1 . . 603 . A 338 PRO CB . 30808 1 569 . 1 . 1 53 53 PRO CG C 13 28.084 0.047 . 1 . . 604 . A 338 PRO CG . 30808 1 570 . 1 . 1 53 53 PRO CD C 13 49.925 0.047 . 1 . . 602 . A 338 PRO CD . 30808 1 571 . 1 . 1 54 54 LYS H H 1 8.076 0.012 . 1 . . 163 . A 339 LYS H . 30808 1 572 . 1 . 1 54 54 LYS HA H 1 4.164 0.004 . 1 . . 705 . A 339 LYS HA . 30808 1 573 . 1 . 1 54 54 LYS HB2 H 1 1.943 0.004 . 2 . . 802 . A 339 LYS HB2 . 30808 1 574 . 1 . 1 54 54 LYS HB3 H 1 1.943 0.004 . 2 . . 803 . A 339 LYS HB3 . 30808 1 575 . 1 . 1 54 54 LYS HG2 H 1 1.391 0.007 . 2 . . 804 . A 339 LYS HG2 . 30808 1 576 . 1 . 1 54 54 LYS HG3 H 1 1.579 0.006 . 2 . . 805 . A 339 LYS HG3 . 30808 1 577 . 1 . 1 54 54 LYS HD2 H 1 1.761 0.015 . 2 . . 806 . A 339 LYS HD2 . 30808 1 578 . 1 . 1 54 54 LYS HD3 H 1 1.786 0.014 . 2 . . 807 . A 339 LYS HD3 . 30808 1 579 . 1 . 1 54 54 LYS HE2 H 1 3.061 0.011 . 2 . . 808 . A 339 LYS HE2 . 30808 1 580 . 1 . 1 54 54 LYS HE3 H 1 3.077 0.01 . 2 . . 809 . A 339 LYS HE3 . 30808 1 581 . 1 . 1 54 54 LYS CA C 13 59.045 0.015 . 1 . . 321 . A 339 LYS CA . 30808 1 582 . 1 . 1 54 54 LYS CB C 13 32.903 0.021 . 1 . . 322 . A 339 LYS CB . 30808 1 583 . 1 . 1 54 54 LYS CG C 13 25.007 0.07 . 1 . . 605 . A 339 LYS CG . 30808 1 584 . 1 . 1 54 54 LYS CD C 13 29.131 0.067 . 1 . . 606 . A 339 LYS CD . 30808 1 585 . 1 . 1 54 54 LYS CE C 13 42.101 0.045 . 1 . . 607 . A 339 LYS CE . 30808 1 586 . 1 . 1 54 54 LYS N N 15 118.795 0.046 . 1 . . 164 . A 339 LYS N . 30808 1 587 . 1 . 1 55 55 CYS H H 1 8.166 0.009 . 1 . . 165 . A 340 CYS H . 30808 1 588 . 1 . 1 55 55 CYS HA H 1 3.950 0.002 . 1 . . 810 . A 340 CYS HA . 30808 1 589 . 1 . 1 55 55 CYS HB2 H 1 2.725 0.008 . 2 . . 811 . A 340 CYS HB2 . 30808 1 590 . 1 . 1 55 55 CYS HB3 H 1 2.838 0.006 . 2 . . 812 . A 340 CYS HB3 . 30808 1 591 . 1 . 1 55 55 CYS CA C 13 64.215 0.042 . 1 . . 323 . A 340 CYS CA . 30808 1 592 . 1 . 1 55 55 CYS CB C 13 29.361 0.054 . 1 . . 324 . A 340 CYS CB . 30808 1 593 . 1 . 1 55 55 CYS N N 15 122.838 0.025 . 1 . . 166 . A 340 CYS N . 30808 1 594 . 1 . 1 56 56 VAL H H 1 7.972 0.009 . 1 . . 247 . A 341 VAL H . 30808 1 595 . 1 . 1 56 56 VAL HA H 1 3.736 0.007 . 1 . . 706 . A 341 VAL HA . 30808 1 596 . 1 . 1 56 56 VAL HB H 1 1.904 0.005 . 1 . . 707 . A 341 VAL HB . 30808 1 597 . 1 . 1 56 56 VAL HG11 H 1 0.776 0.003 . 2 . . 813 . A 341 VAL HG11 . 30808 1 598 . 1 . 1 56 56 VAL HG12 H 1 0.776 0.003 . 2 . . 813 . A 341 VAL HG12 . 30808 1 599 . 1 . 1 56 56 VAL HG13 H 1 0.776 0.003 . 2 . . 813 . A 341 VAL HG13 . 30808 1 600 . 1 . 1 56 56 VAL HG21 H 1 0.776 0.003 . 2 . . 814 . A 341 VAL HG21 . 30808 1 601 . 1 . 1 56 56 VAL HG22 H 1 0.776 0.003 . 2 . . 814 . A 341 VAL HG22 . 30808 1 602 . 1 . 1 56 56 VAL HG23 H 1 0.776 0.003 . 2 . . 814 . A 341 VAL HG23 . 30808 1 603 . 1 . 1 56 56 VAL CA C 13 64.032 0.053 . 1 . . 325 . A 341 VAL CA . 30808 1 604 . 1 . 1 56 56 VAL CB C 13 31.881 0.065 . 1 . . 326 . A 341 VAL CB . 30808 1 605 . 1 . 1 56 56 VAL CG1 C 13 21.441 0.063 . 2 . . 608 . A 341 VAL CG1 . 30808 1 606 . 1 . 1 56 56 VAL CG2 C 13 21.416 0.056 . 2 . . 713 . A 341 VAL CG2 . 30808 1 607 . 1 . 1 56 56 VAL N N 15 118.379 0.047 . 1 . . 248 . A 341 VAL N . 30808 1 608 . 1 . 1 57 57 ALA H H 1 7.521 0.013 . 1 . . 249 . A 342 ALA H . 30808 1 609 . 1 . 1 57 57 ALA HA H 1 4.257 0.003 . 1 . . 708 . A 342 ALA HA . 30808 1 610 . 1 . 1 57 57 ALA HB1 H 1 1.431 0.005 . 1 . . 709 . A 342 ALA HB1 . 30808 1 611 . 1 . 1 57 57 ALA HB2 H 1 1.431 0.005 . 1 . . 709 . A 342 ALA HB2 . 30808 1 612 . 1 . 1 57 57 ALA HB3 H 1 1.431 0.005 . 1 . . 709 . A 342 ALA HB3 . 30808 1 613 . 1 . 1 57 57 ALA CA C 13 52.879 0.032 . 1 . . 327 . A 342 ALA CA . 30808 1 614 . 1 . 1 57 57 ALA CB C 13 19.089 0.019 . 1 . . 328 . A 342 ALA CB . 30808 1 615 . 1 . 1 57 57 ALA N N 15 123.303 0.057 . 1 . . 250 . A 342 ALA N . 30808 1 616 . 1 . 1 58 58 GLU H H 1 7.852 0.014 . 1 . . 153 . A 343 GLU H . 30808 1 617 . 1 . 1 58 58 GLU HA H 1 4.258 0.004 . 1 . . 710 . A 343 GLU HA . 30808 1 618 . 1 . 1 58 58 GLU HB2 H 1 1.936 0.003 . 2 . . 815 . A 343 GLU HB2 . 30808 1 619 . 1 . 1 58 58 GLU HB3 H 1 2.105 0.003 . 2 . . 816 . A 343 GLU HB3 . 30808 1 620 . 1 . 1 58 58 GLU HG2 H 1 2.253 0.005 . 2 . . 817 . A 343 GLU HG2 . 30808 1 621 . 1 . 1 58 58 GLU HG3 H 1 2.350 0.004 . 2 . . 818 . A 343 GLU HG3 . 30808 1 622 . 1 . 1 58 58 GLU CA C 13 56.438 0.066 . 1 . . 329 . A 343 GLU CA . 30808 1 623 . 1 . 1 58 58 GLU CB C 13 30.397 0.046 . 1 . . 819 . A 343 GLU CB . 30808 1 624 . 1 . 1 58 58 GLU CG C 13 36.372 0.059 . 1 . . 609 . A 343 GLU CG . 30808 1 625 . 1 . 1 58 58 GLU N N 15 119.214 0.055 . 1 . . 154 . A 343 GLU N . 30808 1 626 . 1 . 1 59 59 GLU H H 1 7.800 0.012 . 1 . . 239 . A 344 GLU H . 30808 1 627 . 1 . 1 59 59 GLU HA H 1 4.066 0.002 . 1 . . 842 . A 344 GLU HA . 30808 1 628 . 1 . 1 59 59 GLU HB2 H 1 1.912 0.008 . 2 . . 844 . A 344 GLU HB2 . 30808 1 629 . 1 . 1 59 59 GLU HB3 H 1 2.021 0.002 . 2 . . 845 . A 344 GLU HB3 . 30808 1 630 . 1 . 1 59 59 GLU HG2 H 1 2.229 0.005 . 1 . . 847 . A 344 GLU HG2 . 30808 1 631 . 1 . 1 59 59 GLU HG3 H 1 2.229 0.005 . 1 . . 848 . A 344 GLU HG3 . 30808 1 632 . 1 . 1 59 59 GLU CA C 13 58.349 0.075 . 1 . . 841 . A 344 GLU CA . 30808 1 633 . 1 . 1 59 59 GLU CB C 13 31.127 0.052 . 1 . . 843 . A 344 GLU CB . 30808 1 634 . 1 . 1 59 59 GLU CG C 13 36.779 0.058 . 1 . . 846 . A 344 GLU CG . 30808 1 635 . 1 . 1 59 59 GLU N N 15 126.630 0.04 . 1 . . 240 . A 344 GLU N . 30808 1 stop_ save_