data_30658 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30658 _Entry.Title ; Solution structure of paxillin LIM4 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-08-26 _Entry.Accession_date 2019-08-26 _Entry.Last_release_date 2019-09-13 _Entry.Original_release_date 2019-09-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _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' 30658 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 L. Zhu L. . . . 30658 2 J. Qin J. . . . 30658 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'CELL ADHESION' . 30658 'LIM domain' . 30658 'Zinc finger' . 30658 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30658 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 276 30658 '15N chemical shifts' 72 30658 '1H chemical shifts' 421 30658 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2019-10-16 . original BMRB . 30658 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6U4M . 30658 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30658 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 31590942 _Citation.Full_citation . _Citation.Title ; Structural Basis of Paxillin Recruitment by Kindlin-2 in Regulating Cell Adhesion ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year 2019 _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 Liang Zhu L. . . . 30658 1 2 Huan Liu H. . . . 30658 1 3 Fan Lu F. . . . 30658 1 4 Jun Yang J. . . . 30658 1 5 Tatiana Byzova T. V. . . 30658 1 6 Jun Qin J. . . . 30658 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30658 _Assembly.ID 1 _Assembly.Name Paxillin _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 . . . . . . 30658 1 2 'entity_2, 1' 2 $entity_ZN B A no . . . . . . 30658 1 3 'entity_2, 2' 2 $entity_ZN C A no . . . . . . 30658 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 16 16 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30658 1 2 coordination single . 1 . 1 CYS 19 19 SG . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30658 1 3 coordination single . 1 . 1 HIS 36 36 ND1 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30658 1 4 coordination single . 1 . 1 HIS 39 39 ND1 . 2 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30658 1 5 coordination single . 1 . 1 CYS 42 42 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30658 1 6 coordination single . 1 . 1 CYS 45 45 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30658 1 7 coordination single . 1 . 1 CYS 63 63 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30658 1 8 coordination single . 1 . 1 CYS 66 66 SG . 3 . 2 ZN 1 1 ZN . . . . . . . . . . . . 30658 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30658 _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 ; GAMDPEFYHERRGSLCSGCQ KPITGRCITAMAKKFHPEHF VCAFCLKQLNKGTFKEQNDK PYCQNCFLKLFC ; _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 72 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'other bound and free' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment 'LIM4 domain residues 527-591' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8309.760 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 534 GLY . 30658 1 2 535 ALA . 30658 1 3 536 MET . 30658 1 4 537 ASP . 30658 1 5 538 PRO . 30658 1 6 539 GLU . 30658 1 7 540 PHE . 30658 1 8 541 TYR . 30658 1 9 542 HIS . 30658 1 10 543 GLU . 30658 1 11 544 ARG . 30658 1 12 545 ARG . 30658 1 13 546 GLY . 30658 1 14 547 SER . 30658 1 15 548 LEU . 30658 1 16 549 CYS . 30658 1 17 550 SER . 30658 1 18 551 GLY . 30658 1 19 552 CYS . 30658 1 20 553 GLN . 30658 1 21 554 LYS . 30658 1 22 555 PRO . 30658 1 23 556 ILE . 30658 1 24 557 THR . 30658 1 25 558 GLY . 30658 1 26 559 ARG . 30658 1 27 560 CYS . 30658 1 28 561 ILE . 30658 1 29 562 THR . 30658 1 30 563 ALA . 30658 1 31 564 MET . 30658 1 32 565 ALA . 30658 1 33 566 LYS . 30658 1 34 567 LYS . 30658 1 35 568 PHE . 30658 1 36 569 HIS . 30658 1 37 570 PRO . 30658 1 38 571 GLU . 30658 1 39 572 HIS . 30658 1 40 573 PHE . 30658 1 41 574 VAL . 30658 1 42 575 CYS . 30658 1 43 576 ALA . 30658 1 44 577 PHE . 30658 1 45 578 CYS . 30658 1 46 579 LEU . 30658 1 47 580 LYS . 30658 1 48 581 GLN . 30658 1 49 582 LEU . 30658 1 50 583 ASN . 30658 1 51 584 LYS . 30658 1 52 585 GLY . 30658 1 53 586 THR . 30658 1 54 587 PHE . 30658 1 55 588 LYS . 30658 1 56 589 GLU . 30658 1 57 590 GLN . 30658 1 58 591 ASN . 30658 1 59 592 ASP . 30658 1 60 593 LYS . 30658 1 61 594 PRO . 30658 1 62 595 TYR . 30658 1 63 596 CYS . 30658 1 64 597 GLN . 30658 1 65 598 ASN . 30658 1 66 599 CYS . 30658 1 67 600 PHE . 30658 1 68 601 LEU . 30658 1 69 602 LYS . 30658 1 70 603 LEU . 30658 1 71 604 PHE . 30658 1 72 605 CYS . 30658 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 30658 1 . ALA 2 2 30658 1 . MET 3 3 30658 1 . ASP 4 4 30658 1 . PRO 5 5 30658 1 . GLU 6 6 30658 1 . PHE 7 7 30658 1 . TYR 8 8 30658 1 . HIS 9 9 30658 1 . GLU 10 10 30658 1 . ARG 11 11 30658 1 . ARG 12 12 30658 1 . GLY 13 13 30658 1 . SER 14 14 30658 1 . LEU 15 15 30658 1 . CYS 16 16 30658 1 . SER 17 17 30658 1 . GLY 18 18 30658 1 . CYS 19 19 30658 1 . GLN 20 20 30658 1 . LYS 21 21 30658 1 . PRO 22 22 30658 1 . ILE 23 23 30658 1 . THR 24 24 30658 1 . GLY 25 25 30658 1 . ARG 26 26 30658 1 . CYS 27 27 30658 1 . ILE 28 28 30658 1 . THR 29 29 30658 1 . ALA 30 30 30658 1 . MET 31 31 30658 1 . ALA 32 32 30658 1 . LYS 33 33 30658 1 . LYS 34 34 30658 1 . PHE 35 35 30658 1 . HIS 36 36 30658 1 . PRO 37 37 30658 1 . GLU 38 38 30658 1 . HIS 39 39 30658 1 . PHE 40 40 30658 1 . VAL 41 41 30658 1 . CYS 42 42 30658 1 . ALA 43 43 30658 1 . PHE 44 44 30658 1 . CYS 45 45 30658 1 . LEU 46 46 30658 1 . LYS 47 47 30658 1 . GLN 48 48 30658 1 . LEU 49 49 30658 1 . ASN 50 50 30658 1 . LYS 51 51 30658 1 . GLY 52 52 30658 1 . THR 53 53 30658 1 . PHE 54 54 30658 1 . LYS 55 55 30658 1 . GLU 56 56 30658 1 . GLN 57 57 30658 1 . ASN 58 58 30658 1 . ASP 59 59 30658 1 . LYS 60 60 30658 1 . PRO 61 61 30658 1 . TYR 62 62 30658 1 . CYS 63 63 30658 1 . GLN 64 64 30658 1 . ASN 65 65 30658 1 . CYS 66 66 30658 1 . PHE 67 67 30658 1 . LEU 68 68 30658 1 . LYS 69 69 30658 1 . LEU 70 70 30658 1 . PHE 71 71 30658 1 . CYS 72 72 30658 1 stop_ save_ save_entity_ZN _Entity.Sf_category entity _Entity.Sf_framecode entity_ZN _Entity.Entry_ID 30658 _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 30658 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 30658 2 ZN 'Three letter code' 30658 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 30658 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 30658 _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 . . . . . . . . . . . PXN . 30658 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 30658 _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) . . plasmid . . pGST-1 . . . 30658 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 30658 _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 30658 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 30658 ZN [Zn++] SMILES CACTVS 3.341 30658 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 30658 ZN [Zn+2] SMILES ACDLabs 10.04 30658 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 30658 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30658 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 30658 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30658 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 . 30658 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30658 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.45 mM [U-13C; U-15N] Paxillin LIM4, 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 'Paxillin LIM4' '[U-13C; U-15N]' . . 1 $entity_1 . . 1.45 . . mM . . . . 30658 1 2 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 30658 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 30658 _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' 50 . mM 30658 1 pH 6.8 . pH 30658 1 pressure 1 . . 30658 1 temperature 298 . K 30658 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30658 _Software.ID 1 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30658 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30658 1 . 'structure calculation' 30658 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30658 _Software.ID 2 _Software.Type . _Software.Name Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30658 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30658 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30658 _Software.ID 3 _Software.Type . _Software.Name PIPP _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Garrett . . 30658 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking' 30658 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 30658 _Software.ID 4 _Software.Type . _Software.Name PASA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Xu, Wang, Yang, Vaynberg, and Qin' . . 30658 4 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 30658 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 30658 _Software.ID 5 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30658 5 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 30658 5 stop_ save_ save_software_6 _Software.Sf_category software _Software.Sf_framecode software_6 _Software.Entry_ID 30658 _Software.ID 6 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 30658 6 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 30658 6 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 30658 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30658 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 30658 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III' . 850 . . . 30658 1 2 NMR_spectrometer_2 Bruker 'AVANCE III' . 800 . . . 30658 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 30658 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_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.Entry_ID _Experiment.Experiment_list_ID 1 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30658 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30658 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30658 1 4 '3D CCCONH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30658 1 5 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30658 1 6 '3D 15N/13C-edited NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30658 1 7 '3D HCCCONH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30658 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 30658 _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 . . . . . 30658 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 30658 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.10132912 . . . . . 30658 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 30658 _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 '3D HNCO' . . . 30658 1 2 '3D HNCACB' . . . 30658 1 3 '3D CBCA(CO)NH' . . . 30658 1 4 '3D CCCONH' . . . 30658 1 5 '3D HCCH-TOCSY' . . . 30658 1 6 '3D 15N/13C-edited NOESY' . . . 30658 1 7 '3D HCCCONH' . . . 30658 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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 ALA HA H 1 4.112 0.03 . 1 . . . . A 535 ALA HA . 30658 1 2 . 1 1 2 2 ALA HB1 H 1 1.265 0.03 . 1 . . . . A 535 ALA HB1 . 30658 1 3 . 1 1 2 2 ALA HB2 H 1 1.265 0.03 . 1 . . . . A 535 ALA HB2 . 30658 1 4 . 1 1 2 2 ALA HB3 H 1 1.265 0.03 . 1 . . . . A 535 ALA HB3 . 30658 1 5 . 1 1 2 2 ALA C C 13 177.592 0.50 . 1 . . . . A 535 ALA C . 30658 1 6 . 1 1 2 2 ALA CA C 13 52.788 0.50 . 1 . . . . A 535 ALA CA . 30658 1 7 . 1 1 2 2 ALA CB C 13 18.966 0.50 . 1 . . . . A 535 ALA CB . 30658 1 8 . 1 1 3 3 MET H H 1 8.349 0.03 . 1 . . . . A 536 MET H . 30658 1 9 . 1 1 3 3 MET HA H 1 4.370 0.03 . 1 . . . . A 536 MET HA . 30658 1 10 . 1 1 3 3 MET HB2 H 1 1.950 0.03 . 2 . . . . A 536 MET HB2 . 30658 1 11 . 1 1 3 3 MET HB3 H 1 1.845 0.03 . 2 . . . . A 536 MET HB3 . 30658 1 12 . 1 1 3 3 MET HG2 H 1 2.427 0.03 . 2 . . . . A 536 MET HG2 . 30658 1 13 . 1 1 3 3 MET HG3 H 1 2.355 0.03 . 2 . . . . A 536 MET HG3 . 30658 1 14 . 1 1 3 3 MET C C 13 175.441 0.50 . 1 . . . . A 536 MET C . 30658 1 15 . 1 1 3 3 MET CA C 13 54.718 0.50 . 1 . . . . A 536 MET CA . 30658 1 16 . 1 1 3 3 MET CB C 13 32.150 0.50 . 1 . . . . A 536 MET CB . 30658 1 17 . 1 1 3 3 MET CG C 13 32.270 0.50 . 1 . . . . A 536 MET CG . 30658 1 18 . 1 1 3 3 MET N N 15 118.129 0.25 . 1 . . . . A 536 MET N . 30658 1 19 . 1 1 4 4 ASP H H 1 8.056 0.03 . 1 . . . . A 537 ASP H . 30658 1 20 . 1 1 4 4 ASP HA H 1 4.718 0.03 . 1 . . . . A 537 ASP HA . 30658 1 21 . 1 1 4 4 ASP HB2 H 1 2.634 0.03 . 2 . . . . A 537 ASP HB2 . 30658 1 22 . 1 1 4 4 ASP HB3 H 1 2.461 0.03 . 2 . . . . A 537 ASP HB3 . 30658 1 23 . 1 1 4 4 ASP CA C 13 52.519 0.50 . 1 . . . . A 537 ASP CA . 30658 1 24 . 1 1 4 4 ASP CB C 13 40.591 0.50 . 1 . . . . A 537 ASP CB . 30658 1 25 . 1 1 4 4 ASP N N 15 123.081 0.25 . 1 . . . . A 537 ASP N . 30658 1 26 . 1 1 5 5 PRO HA H 1 4.227 0.03 . 1 . . . . A 538 PRO HA . 30658 1 27 . 1 1 5 5 PRO HB2 H 1 2.142 0.03 . 2 . . . . A 538 PRO HB2 . 30658 1 28 . 1 1 5 5 PRO HG2 H 1 1.898 0.03 . 2 . . . . A 538 PRO HG2 . 30658 1 29 . 1 1 5 5 PRO HG3 H 1 1.755 0.03 . 2 . . . . A 538 PRO HG3 . 30658 1 30 . 1 1 5 5 PRO HD2 H 1 3.755 0.03 . 2 . . . . A 538 PRO HD2 . 30658 1 31 . 1 1 5 5 PRO HD3 H 1 3.624 0.03 . 2 . . . . A 538 PRO HD3 . 30658 1 32 . 1 1 5 5 PRO C C 13 176.991 0.50 . 1 . . . . A 538 PRO C . 30658 1 33 . 1 1 5 5 PRO CA C 13 63.553 0.50 . 1 . . . . A 538 PRO CA . 30658 1 34 . 1 1 5 5 PRO CB C 13 31.831 0.50 . 1 . . . . A 538 PRO CB . 30658 1 35 . 1 1 5 5 PRO CG C 13 27.156 0.50 . 1 . . . . A 538 PRO CG . 30658 1 36 . 1 1 5 5 PRO CD C 13 50.515 0.50 . 1 . . . . A 538 PRO CD . 30658 1 37 . 1 1 6 6 GLU H H 1 8.415 0.03 . 1 . . . . A 539 GLU H . 30658 1 38 . 1 1 6 6 GLU HA H 1 3.991 0.03 . 1 . . . . A 539 GLU HA . 30658 1 39 . 1 1 6 6 GLU HB2 H 1 1.932 0.03 . 2 . . . . A 539 GLU HB2 . 30658 1 40 . 1 1 6 6 GLU HB3 H 1 1.746 0.03 . 2 . . . . A 539 GLU HB3 . 30658 1 41 . 1 1 6 6 GLU HG2 H 1 2.048 0.03 . 2 . . . . A 539 GLU HG2 . 30658 1 42 . 1 1 6 6 GLU HG3 H 1 1.943 0.03 . 2 . . . . A 539 GLU HG3 . 30658 1 43 . 1 1 6 6 GLU C C 13 176.251 0.50 . 1 . . . . A 539 GLU C . 30658 1 44 . 1 1 6 6 GLU CA C 13 56.892 0.50 . 1 . . . . A 539 GLU CA . 30658 1 45 . 1 1 6 6 GLU CB C 13 29.582 0.50 . 1 . . . . A 539 GLU CB . 30658 1 46 . 1 1 6 6 GLU CG C 13 36.090 0.50 . 1 . . . . A 539 GLU CG . 30658 1 47 . 1 1 6 6 GLU N N 15 119.470 0.25 . 1 . . . . A 539 GLU N . 30658 1 48 . 1 1 7 7 PHE H H 1 7.893 0.03 . 1 . . . . A 540 PHE H . 30658 1 49 . 1 1 7 7 PHE HA H 1 4.443 0.03 . 1 . . . . A 540 PHE HA . 30658 1 50 . 1 1 7 7 PHE HB2 H 1 2.898 0.03 . 2 . . . . A 540 PHE HB2 . 30658 1 51 . 1 1 7 7 PHE HB3 H 1 2.848 0.03 . 2 . . . . A 540 PHE HB3 . 30658 1 52 . 1 1 7 7 PHE C C 13 175.303 0.50 . 1 . . . . A 540 PHE C . 30658 1 53 . 1 1 7 7 PHE CA C 13 57.948 0.50 . 1 . . . . A 540 PHE CA . 30658 1 54 . 1 1 7 7 PHE CB C 13 39.638 0.50 . 1 . . . . A 540 PHE CB . 30658 1 55 . 1 1 7 7 PHE N N 15 119.350 0.25 . 1 . . . . A 540 PHE N . 30658 1 56 . 1 1 8 8 TYR H H 1 7.948 0.03 . 1 . . . . A 541 TYR H . 30658 1 57 . 1 1 8 8 TYR HA H 1 4.325 0.03 . 1 . . . . A 541 TYR HA . 30658 1 58 . 1 1 8 8 TYR HB2 H 1 2.836 0.03 . 2 . . . . A 541 TYR HB2 . 30658 1 59 . 1 1 8 8 TYR HB3 H 1 2.801 0.03 . 2 . . . . A 541 TYR HB3 . 30658 1 60 . 1 1 8 8 TYR C C 13 175.058 0.50 . 1 . . . . A 541 TYR C . 30658 1 61 . 1 1 8 8 TYR CA C 13 57.948 0.50 . 1 . . . . A 541 TYR CA . 30658 1 62 . 1 1 8 8 TYR CB C 13 38.689 0.50 . 1 . . . . A 541 TYR CB . 30658 1 63 . 1 1 8 8 TYR N N 15 120.621 0.25 . 1 . . . . A 541 TYR N . 30658 1 64 . 1 1 9 9 HIS H H 1 7.913 0.03 . 1 . . . . A 542 HIS H . 30658 1 65 . 1 1 9 9 HIS HA H 1 4.352 0.03 . 1 . . . . A 542 HIS HA . 30658 1 66 . 1 1 9 9 HIS HB2 H 1 2.951 0.03 . 2 . . . . A 542 HIS HB2 . 30658 1 67 . 1 1 9 9 HIS HB3 H 1 2.881 0.03 . 2 . . . . A 542 HIS HB3 . 30658 1 68 . 1 1 9 9 HIS C C 13 174.642 0.50 . 1 . . . . A 542 HIS C . 30658 1 69 . 1 1 9 9 HIS CA C 13 55.943 0.50 . 1 . . . . A 542 HIS CA . 30658 1 70 . 1 1 9 9 HIS CB C 13 30.321 0.50 . 1 . . . . A 542 HIS CB . 30658 1 71 . 1 1 9 9 HIS N N 15 121.178 0.25 . 1 . . . . A 542 HIS N . 30658 1 72 . 1 1 10 10 GLU H H 1 8.194 0.03 . 1 . . . . A 543 GLU H . 30658 1 73 . 1 1 10 10 GLU HA H 1 4.069 0.03 . 1 . . . . A 543 GLU HA . 30658 1 74 . 1 1 10 10 GLU HB2 H 1 1.830 0.03 . 2 . . . . A 543 GLU HB2 . 30658 1 75 . 1 1 10 10 GLU HG2 H 1 2.084 0.03 . 2 . . . . A 543 GLU HG2 . 30658 1 76 . 1 1 10 10 GLU C C 13 176.320 0.50 . 1 . . . . A 543 GLU C . 30658 1 77 . 1 1 10 10 GLU CA C 13 56.491 0.50 . 1 . . . . A 543 GLU CA . 30658 1 78 . 1 1 10 10 GLU CB C 13 29.976 0.50 . 1 . . . . A 543 GLU CB . 30658 1 79 . 1 1 10 10 GLU CG C 13 36.080 0.50 . 1 . . . . A 543 GLU CG . 30658 1 80 . 1 1 10 10 GLU N N 15 122.371 0.25 . 1 . . . . A 543 GLU N . 30658 1 81 . 1 1 11 11 ARG H H 1 8.353 0.03 . 1 . . . . A 544 ARG H . 30658 1 82 . 1 1 11 11 ARG HA H 1 4.226 0.03 . 1 . . . . A 544 ARG HA . 30658 1 83 . 1 1 11 11 ARG HB2 H 1 1.751 0.03 . 2 . . . . A 544 ARG HB2 . 30658 1 84 . 1 1 11 11 ARG HB3 H 1 1.627 0.03 . 2 . . . . A 544 ARG HB3 . 30658 1 85 . 1 1 11 11 ARG HG2 H 1 1.473 0.03 . 2 . . . . A 544 ARG HG2 . 30658 1 86 . 1 1 11 11 ARG HD2 H 1 3.013 0.03 . 2 . . . . A 544 ARG HD2 . 30658 1 87 . 1 1 11 11 ARG C C 13 176.336 0.50 . 1 . . . . A 544 ARG C . 30658 1 88 . 1 1 11 11 ARG CA C 13 56.029 0.50 . 1 . . . . A 544 ARG CA . 30658 1 89 . 1 1 11 11 ARG CB C 13 30.359 0.50 . 1 . . . . A 544 ARG CB . 30658 1 90 . 1 1 11 11 ARG CG C 13 26.913 0.50 . 1 . . . . A 544 ARG CG . 30658 1 91 . 1 1 11 11 ARG CD C 13 43.140 0.50 . 1 . . . . A 544 ARG CD . 30658 1 92 . 1 1 11 11 ARG N N 15 122.148 0.25 . 1 . . . . A 544 ARG N . 30658 1 93 . 1 1 12 12 ARG H H 1 8.188 0.03 . 1 . . . . A 545 ARG H . 30658 1 94 . 1 1 12 12 ARG HA H 1 4.226 0.03 . 1 . . . . A 545 ARG HA . 30658 1 95 . 1 1 12 12 ARG HB2 H 1 1.751 0.03 . 2 . . . . A 545 ARG HB2 . 30658 1 96 . 1 1 12 12 ARG HB3 H 1 1.627 0.03 . 2 . . . . A 545 ARG HB3 . 30658 1 97 . 1 1 12 12 ARG HG2 H 1 1.473 0.03 . 2 . . . . A 545 ARG HG2 . 30658 1 98 . 1 1 12 12 ARG HD2 H 1 3.013 0.03 . 2 . . . . A 545 ARG HD2 . 30658 1 99 . 1 1 12 12 ARG C C 13 176.556 0.50 . 1 . . . . A 545 ARG C . 30658 1 100 . 1 1 12 12 ARG CA C 13 56.201 0.50 . 1 . . . . A 545 ARG CA . 30658 1 101 . 1 1 12 12 ARG CB C 13 30.352 0.50 . 1 . . . . A 545 ARG CB . 30658 1 102 . 1 1 12 12 ARG CG C 13 26.898 0.50 . 1 . . . . A 545 ARG CG . 30658 1 103 . 1 1 12 12 ARG CD C 13 43.134 0.50 . 1 . . . . A 545 ARG CD . 30658 1 104 . 1 1 12 12 ARG N N 15 121.422 0.25 . 1 . . . . A 545 ARG N . 30658 1 105 . 1 1 13 13 GLY H H 1 8.299 0.03 . 1 . . . . A 546 GLY H . 30658 1 106 . 1 1 13 13 GLY HA2 H 1 3.803 0.03 . 2 . . . . A 546 GLY HA2 . 30658 1 107 . 1 1 13 13 GLY C C 13 173.811 0.50 . 1 . . . . A 546 GLY C . 30658 1 108 . 1 1 13 13 GLY CA C 13 45.092 0.50 . 1 . . . . A 546 GLY CA . 30658 1 109 . 1 1 13 13 GLY N N 15 109.499 0.25 . 1 . . . . A 546 GLY N . 30658 1 110 . 1 1 14 14 SER H H 1 8.183 0.03 . 1 . . . . A 547 SER H . 30658 1 111 . 1 1 14 14 SER HA H 1 4.257 0.03 . 1 . . . . A 547 SER HA . 30658 1 112 . 1 1 14 14 SER HB2 H 1 3.555 0.03 . 2 . . . . A 547 SER HB2 . 30658 1 113 . 1 1 14 14 SER HB3 H 1 3.465 0.03 . 2 . . . . A 547 SER HB3 . 30658 1 114 . 1 1 14 14 SER C C 13 172.583 0.50 . 1 . . . . A 547 SER C . 30658 1 115 . 1 1 14 14 SER CA C 13 58.384 0.50 . 1 . . . . A 547 SER CA . 30658 1 116 . 1 1 14 14 SER CB C 13 64.034 0.50 . 1 . . . . A 547 SER CB . 30658 1 117 . 1 1 14 14 SER N N 15 115.871 0.25 . 1 . . . . A 547 SER N . 30658 1 118 . 1 1 15 15 LEU H H 1 8.194 0.03 . 1 . . . . A 548 LEU H . 30658 1 119 . 1 1 15 15 LEU HA H 1 4.084 0.03 . 1 . . . . A 548 LEU HA . 30658 1 120 . 1 1 15 15 LEU HB2 H 1 1.385 0.03 . 2 . . . . A 548 LEU HB2 . 30658 1 121 . 1 1 15 15 LEU HB3 H 1 0.780 0.03 . 2 . . . . A 548 LEU HB3 . 30658 1 122 . 1 1 15 15 LEU HG H 1 1.370 0.03 . 1 . . . . A 548 LEU HG . 30658 1 123 . 1 1 15 15 LEU HD11 H 1 0.447 0.03 . 2 . . . . A 548 LEU HD11 . 30658 1 124 . 1 1 15 15 LEU HD12 H 1 0.447 0.03 . 2 . . . . A 548 LEU HD12 . 30658 1 125 . 1 1 15 15 LEU HD13 H 1 0.447 0.03 . 2 . . . . A 548 LEU HD13 . 30658 1 126 . 1 1 15 15 LEU HD21 H 1 0.632 0.03 . 2 . . . . A 548 LEU HD21 . 30658 1 127 . 1 1 15 15 LEU HD22 H 1 0.632 0.03 . 2 . . . . A 548 LEU HD22 . 30658 1 128 . 1 1 15 15 LEU HD23 H 1 0.632 0.03 . 2 . . . . A 548 LEU HD23 . 30658 1 129 . 1 1 15 15 LEU C C 13 175.445 0.50 . 1 . . . . A 548 LEU C . 30658 1 130 . 1 1 15 15 LEU CA C 13 53.538 0.50 . 1 . . . . A 548 LEU CA . 30658 1 131 . 1 1 15 15 LEU CB C 13 43.122 0.50 . 1 . . . . A 548 LEU CB . 30658 1 132 . 1 1 15 15 LEU CG C 13 26.260 0.50 . 1 . . . . A 548 LEU CG . 30658 1 133 . 1 1 15 15 LEU CD1 C 13 22.427 0.50 . 2 . . . . A 548 LEU CD1 . 30658 1 134 . 1 1 15 15 LEU CD2 C 13 24.528 0.50 . 2 . . . . A 548 LEU CD2 . 30658 1 135 . 1 1 15 15 LEU N N 15 122.821 0.25 . 1 . . . . A 548 LEU N . 30658 1 136 . 1 1 16 16 CYS H H 1 8.009 0.03 . 1 . . . . A 549 CYS H . 30658 1 137 . 1 1 16 16 CYS HA H 1 4.278 0.03 . 1 . . . . A 549 CYS HA . 30658 1 138 . 1 1 16 16 CYS HB2 H 1 3.511 0.03 . 2 . . . . A 549 CYS HB2 . 30658 1 139 . 1 1 16 16 CYS HB3 H 1 2.195 0.03 . 2 . . . . A 549 CYS HB3 . 30658 1 140 . 1 1 16 16 CYS C C 13 177.587 0.50 . 1 . . . . A 549 CYS C . 30658 1 141 . 1 1 16 16 CYS CA C 13 57.282 0.50 . 1 . . . . A 549 CYS CA . 30658 1 142 . 1 1 16 16 CYS CB C 13 31.458 0.50 . 1 . . . . A 549 CYS CB . 30658 1 143 . 1 1 16 16 CYS N N 15 122.780 0.25 . 1 . . . . A 549 CYS N . 30658 1 144 . 1 1 17 17 SER H H 1 8.777 0.03 . 1 . . . . A 550 SER H . 30658 1 145 . 1 1 17 17 SER HA H 1 4.083 0.03 . 1 . . . . A 550 SER HA . 30658 1 146 . 1 1 17 17 SER HB2 H 1 3.461 0.03 . 2 . . . . A 550 SER HB2 . 30658 1 147 . 1 1 17 17 SER HB3 H 1 2.987 0.03 . 2 . . . . A 550 SER HB3 . 30658 1 148 . 1 1 17 17 SER C C 13 173.977 0.50 . 1 . . . . A 550 SER C . 30658 1 149 . 1 1 17 17 SER CA C 13 61.666 0.50 . 1 . . . . A 550 SER CA . 30658 1 150 . 1 1 17 17 SER CB C 13 63.207 0.50 . 1 . . . . A 550 SER CB . 30658 1 151 . 1 1 17 17 SER N N 15 125.520 0.25 . 1 . . . . A 550 SER N . 30658 1 152 . 1 1 18 18 GLY H H 1 9.061 0.03 . 1 . . . . A 551 GLY H . 30658 1 153 . 1 1 18 18 GLY HA2 H 1 4.345 0.03 . 2 . . . . A 551 GLY HA2 . 30658 1 154 . 1 1 18 18 GLY HA3 H 1 3.844 0.03 . 2 . . . . A 551 GLY HA3 . 30658 1 155 . 1 1 18 18 GLY C C 13 173.616 0.50 . 1 . . . . A 551 GLY C . 30658 1 156 . 1 1 18 18 GLY CA C 13 46.108 0.50 . 1 . . . . A 551 GLY CA . 30658 1 157 . 1 1 18 18 GLY N N 15 110.671 0.25 . 1 . . . . A 551 GLY N . 30658 1 158 . 1 1 19 19 CYS H H 1 7.780 0.03 . 1 . . . . A 552 CYS H . 30658 1 159 . 1 1 19 19 CYS HA H 1 4.753 0.03 . 1 . . . . A 552 CYS HA . 30658 1 160 . 1 1 19 19 CYS HB2 H 1 3.102 0.03 . 2 . . . . A 552 CYS HB2 . 30658 1 161 . 1 1 19 19 CYS HB3 H 1 2.198 0.03 . 2 . . . . A 552 CYS HB3 . 30658 1 162 . 1 1 19 19 CYS C C 13 174.873 0.50 . 1 . . . . A 552 CYS C . 30658 1 163 . 1 1 19 19 CYS CA C 13 58.186 0.50 . 1 . . . . A 552 CYS CA . 30658 1 164 . 1 1 19 19 CYS CB C 13 31.506 0.50 . 1 . . . . A 552 CYS CB . 30658 1 165 . 1 1 19 19 CYS N N 15 118.909 0.25 . 1 . . . . A 552 CYS N . 30658 1 166 . 1 1 20 20 GLN H H 1 8.264 0.03 . 1 . . . . A 553 GLN H . 30658 1 167 . 1 1 20 20 GLN HA H 1 3.871 0.03 . 1 . . . . A 553 GLN HA . 30658 1 168 . 1 1 20 20 GLN HB2 H 1 2.255 0.03 . 2 . . . . A 553 GLN HB2 . 30658 1 169 . 1 1 20 20 GLN HG2 H 1 2.183 0.03 . 2 . . . . A 553 GLN HG2 . 30658 1 170 . 1 1 20 20 GLN HG3 H 1 2.103 0.03 . 2 . . . . A 553 GLN HG3 . 30658 1 171 . 1 1 20 20 GLN HE21 H 1 7.140 0.03 . 2 . . . . A 553 GLN HE21 . 30658 1 172 . 1 1 20 20 GLN HE22 H 1 6.520 0.03 . 2 . . . . A 553 GLN HE22 . 30658 1 173 . 1 1 20 20 GLN C C 13 173.703 0.50 . 1 . . . . A 553 GLN C . 30658 1 174 . 1 1 20 20 GLN CA C 13 57.357 0.50 . 1 . . . . A 553 GLN CA . 30658 1 175 . 1 1 20 20 GLN CB C 13 25.073 0.50 . 1 . . . . A 553 GLN CB . 30658 1 176 . 1 1 20 20 GLN CG C 13 33.723 0.50 . 1 . . . . A 553 GLN CG . 30658 1 177 . 1 1 20 20 GLN N N 15 116.391 0.25 . 1 . . . . A 553 GLN N . 30658 1 178 . 1 1 20 20 GLN NE2 N 15 112.111 0.25 . 1 . . . . A 553 GLN NE2 . 30658 1 179 . 1 1 21 21 LYS H H 1 8.099 0.03 . 1 . . . . A 554 LYS H . 30658 1 180 . 1 1 21 21 LYS HA H 1 4.890 0.03 . 1 . . . . A 554 LYS HA . 30658 1 181 . 1 1 21 21 LYS HB2 H 1 2.130 0.03 . 2 . . . . A 554 LYS HB2 . 30658 1 182 . 1 1 21 21 LYS HB3 H 1 1.915 0.03 . 2 . . . . A 554 LYS HB3 . 30658 1 183 . 1 1 21 21 LYS HG2 H 1 1.530 0.03 . 2 . . . . A 554 LYS HG2 . 30658 1 184 . 1 1 21 21 LYS HG3 H 1 1.425 0.03 . 2 . . . . A 554 LYS HG3 . 30658 1 185 . 1 1 21 21 LYS HD2 H 1 1.691 0.03 . 2 . . . . A 554 LYS HD2 . 30658 1 186 . 1 1 21 21 LYS HD3 H 1 1.641 0.03 . 2 . . . . A 554 LYS HD3 . 30658 1 187 . 1 1 21 21 LYS CA C 13 53.475 0.50 . 1 . . . . A 554 LYS CA . 30658 1 188 . 1 1 21 21 LYS CB C 13 32.410 0.50 . 1 . . . . A 554 LYS CB . 30658 1 189 . 1 1 21 21 LYS CG C 13 24.490 0.50 . 1 . . . . A 554 LYS CG . 30658 1 190 . 1 1 21 21 LYS CD C 13 28.030 0.50 . 1 . . . . A 554 LYS CD . 30658 1 191 . 1 1 21 21 LYS N N 15 118.030 0.25 . 1 . . . . A 554 LYS N . 30658 1 192 . 1 1 22 22 PRO HA H 1 4.310 0.03 . 1 . . . . A 555 PRO HA . 30658 1 193 . 1 1 22 22 PRO HB2 H 1 2.145 0.03 . 2 . . . . A 555 PRO HB2 . 30658 1 194 . 1 1 22 22 PRO HB3 H 1 1.629 0.03 . 2 . . . . A 555 PRO HB3 . 30658 1 195 . 1 1 22 22 PRO HG2 H 1 1.735 0.03 . 2 . . . . A 555 PRO HG2 . 30658 1 196 . 1 1 22 22 PRO HG3 H 1 1.960 0.03 . 2 . . . . A 555 PRO HG3 . 30658 1 197 . 1 1 22 22 PRO HD2 H 1 3.550 0.03 . 2 . . . . A 555 PRO HD2 . 30658 1 198 . 1 1 22 22 PRO HD3 H 1 3.700 0.03 . 2 . . . . A 555 PRO HD3 . 30658 1 199 . 1 1 22 22 PRO C C 13 176.312 0.50 . 1 . . . . A 555 PRO C . 30658 1 200 . 1 1 22 22 PRO CA C 13 63.020 0.50 . 1 . . . . A 555 PRO CA . 30658 1 201 . 1 1 22 22 PRO CB C 13 32.370 0.50 . 1 . . . . A 555 PRO CB . 30658 1 202 . 1 1 22 22 PRO CG C 13 27.613 0.50 . 1 . . . . A 555 PRO CG . 30658 1 203 . 1 1 22 22 PRO CD C 13 50.500 0.50 . 1 . . . . A 555 PRO CD . 30658 1 204 . 1 1 23 23 ILE H H 1 8.209 0.03 . 1 . . . . A 556 ILE H . 30658 1 205 . 1 1 23 23 ILE HA H 1 3.961 0.03 . 1 . . . . A 556 ILE HA . 30658 1 206 . 1 1 23 23 ILE HB H 1 1.290 0.03 . 1 . . . . A 556 ILE HB . 30658 1 207 . 1 1 23 23 ILE HG12 H 1 1.107 0.03 . 2 . . . . A 556 ILE HG12 . 30658 1 208 . 1 1 23 23 ILE HG13 H 1 -0.460 0.03 . 2 . . . . A 556 ILE HG13 . 30658 1 209 . 1 1 23 23 ILE HG21 H 1 0.505 0.03 . 1 . . . . A 556 ILE HG21 . 30658 1 210 . 1 1 23 23 ILE HG22 H 1 0.505 0.03 . 1 . . . . A 556 ILE HG22 . 30658 1 211 . 1 1 23 23 ILE HG23 H 1 0.505 0.03 . 1 . . . . A 556 ILE HG23 . 30658 1 212 . 1 1 23 23 ILE HD11 H 1 0.175 0.03 . 1 . . . . A 556 ILE HD11 . 30658 1 213 . 1 1 23 23 ILE HD12 H 1 0.175 0.03 . 1 . . . . A 556 ILE HD12 . 30658 1 214 . 1 1 23 23 ILE HD13 H 1 0.175 0.03 . 1 . . . . A 556 ILE HD13 . 30658 1 215 . 1 1 23 23 ILE CA C 13 60.540 0.50 . 1 . . . . A 556 ILE CA . 30658 1 216 . 1 1 23 23 ILE CB C 13 38.790 0.50 . 1 . . . . A 556 ILE CB . 30658 1 217 . 1 1 23 23 ILE CG1 C 13 26.510 0.50 . 1 . . . . A 556 ILE CG1 . 30658 1 218 . 1 1 23 23 ILE CG2 C 13 17.870 0.50 . 1 . . . . A 556 ILE CG2 . 30658 1 219 . 1 1 23 23 ILE CD1 C 13 14.560 0.50 . 1 . . . . A 556 ILE CD1 . 30658 1 220 . 1 1 23 23 ILE N N 15 123.081 0.25 . 1 . . . . A 556 ILE N . 30658 1 221 . 1 1 24 24 THR HA H 1 4.389 0.03 . 1 . . . . A 557 THR HA . 30658 1 222 . 1 1 24 24 THR HB H 1 4.192 0.03 . 1 . . . . A 557 THR HB . 30658 1 223 . 1 1 24 24 THR HG21 H 1 1.033 0.03 . 1 . . . . A 557 THR HG21 . 30658 1 224 . 1 1 24 24 THR HG22 H 1 1.033 0.03 . 1 . . . . A 557 THR HG22 . 30658 1 225 . 1 1 24 24 THR HG23 H 1 1.033 0.03 . 1 . . . . A 557 THR HG23 . 30658 1 226 . 1 1 24 24 THR C C 13 174.380 0.50 . 1 . . . . A 557 THR C . 30658 1 227 . 1 1 24 24 THR CA C 13 61.214 0.50 . 1 . . . . A 557 THR CA . 30658 1 228 . 1 1 24 24 THR CB C 13 69.372 0.50 . 1 . . . . A 557 THR CB . 30658 1 229 . 1 1 24 24 THR CG2 C 13 21.157 0.50 . 1 . . . . A 557 THR CG2 . 30658 1 230 . 1 1 25 25 GLY H H 1 8.037 0.03 . 1 . . . . A 558 GLY H . 30658 1 231 . 1 1 25 25 GLY HA2 H 1 3.917 0.03 . 2 . . . . A 558 GLY HA2 . 30658 1 232 . 1 1 25 25 GLY HA3 H 1 3.803 0.03 . 2 . . . . A 558 GLY HA3 . 30658 1 233 . 1 1 25 25 GLY C C 13 172.946 0.50 . 1 . . . . A 558 GLY C . 30658 1 234 . 1 1 25 25 GLY CA C 13 44.514 0.50 . 1 . . . . A 558 GLY CA . 30658 1 235 . 1 1 25 25 GLY N N 15 113.552 0.25 . 1 . . . . A 558 GLY N . 30658 1 236 . 1 1 26 26 ARG H H 1 8.382 0.03 . 1 . . . . A 559 ARG H . 30658 1 237 . 1 1 26 26 ARG HA H 1 4.031 0.03 . 1 . . . . A 559 ARG HA . 30658 1 238 . 1 1 26 26 ARG HB2 H 1 1.628 0.03 . 2 . . . . A 559 ARG HB2 . 30658 1 239 . 1 1 26 26 ARG HG2 H 1 1.575 0.03 . 2 . . . . A 559 ARG HG2 . 30658 1 240 . 1 1 26 26 ARG HG3 H 1 1.450 0.03 . 2 . . . . A 559 ARG HG3 . 30658 1 241 . 1 1 26 26 ARG HD2 H 1 3.077 0.03 . 2 . . . . A 559 ARG HD2 . 30658 1 242 . 1 1 26 26 ARG C C 13 175.004 0.50 . 1 . . . . A 559 ARG C . 30658 1 243 . 1 1 26 26 ARG CA C 13 57.178 0.50 . 1 . . . . A 559 ARG CA . 30658 1 244 . 1 1 26 26 ARG CB C 13 30.683 0.50 . 1 . . . . A 559 ARG CB . 30658 1 245 . 1 1 26 26 ARG CG C 13 27.405 0.50 . 1 . . . . A 559 ARG CG . 30658 1 246 . 1 1 26 26 ARG CD C 13 43.245 0.50 . 1 . . . . A 559 ARG CD . 30658 1 247 . 1 1 26 26 ARG N N 15 124.909 0.25 . 1 . . . . A 559 ARG N . 30658 1 248 . 1 1 27 27 CYS H H 1 8.374 0.03 . 1 . . . . A 560 CYS H . 30658 1 249 . 1 1 27 27 CYS HA H 1 4.883 0.03 . 1 . . . . A 560 CYS HA . 30658 1 250 . 1 1 27 27 CYS HB2 H 1 2.672 0.03 . 2 . . . . A 560 CYS HB2 . 30658 1 251 . 1 1 27 27 CYS HB3 H 1 2.589 0.03 . 2 . . . . A 560 CYS HB3 . 30658 1 252 . 1 1 27 27 CYS C C 13 173.463 0.50 . 1 . . . . A 560 CYS C . 30658 1 253 . 1 1 27 27 CYS CA C 13 55.859 0.50 . 1 . . . . A 560 CYS CA . 30658 1 254 . 1 1 27 27 CYS CB C 13 30.724 0.50 . 1 . . . . A 560 CYS CB . 30658 1 255 . 1 1 27 27 CYS N N 15 118.331 0.25 . 1 . . . . A 560 CYS N . 30658 1 256 . 1 1 28 28 ILE H H 1 8.734 0.03 . 1 . . . . A 561 ILE H . 30658 1 257 . 1 1 28 28 ILE HA H 1 4.367 0.03 . 1 . . . . A 561 ILE HA . 30658 1 258 . 1 1 28 28 ILE HB H 1 1.417 0.03 . 1 . . . . A 561 ILE HB . 30658 1 259 . 1 1 28 28 ILE HG12 H 1 1.307 0.03 . 2 . . . . A 561 ILE HG12 . 30658 1 260 . 1 1 28 28 ILE HG13 H 1 0.986 0.03 . 2 . . . . A 561 ILE HG13 . 30658 1 261 . 1 1 28 28 ILE HG21 H 1 0.166 0.03 . 1 . . . . A 561 ILE HG21 . 30658 1 262 . 1 1 28 28 ILE HG22 H 1 0.166 0.03 . 1 . . . . A 561 ILE HG22 . 30658 1 263 . 1 1 28 28 ILE HG23 H 1 0.166 0.03 . 1 . . . . A 561 ILE HG23 . 30658 1 264 . 1 1 28 28 ILE HD11 H 1 0.700 0.03 . 1 . . . . A 561 ILE HD11 . 30658 1 265 . 1 1 28 28 ILE HD12 H 1 0.700 0.03 . 1 . . . . A 561 ILE HD12 . 30658 1 266 . 1 1 28 28 ILE HD13 H 1 0.700 0.03 . 1 . . . . A 561 ILE HD13 . 30658 1 267 . 1 1 28 28 ILE C C 13 174.727 0.50 . 1 . . . . A 561 ILE C . 30658 1 268 . 1 1 28 28 ILE CA C 13 59.221 0.50 . 1 . . . . A 561 ILE CA . 30658 1 269 . 1 1 28 28 ILE CB C 13 39.812 0.50 . 1 . . . . A 561 ILE CB . 30658 1 270 . 1 1 28 28 ILE CG1 C 13 27.455 0.50 . 1 . . . . A 561 ILE CG1 . 30658 1 271 . 1 1 28 28 ILE CG2 C 13 16.305 0.50 . 1 . . . . A 561 ILE CG2 . 30658 1 272 . 1 1 28 28 ILE CD1 C 13 12.359 0.50 . 1 . . . . A 561 ILE CD1 . 30658 1 273 . 1 1 28 28 ILE N N 15 123.939 0.25 . 1 . . . . A 561 ILE N . 30658 1 274 . 1 1 29 29 THR H H 1 8.338 0.03 . 1 . . . . A 562 THR H . 30658 1 275 . 1 1 29 29 THR HA H 1 5.015 0.03 . 1 . . . . A 562 THR HA . 30658 1 276 . 1 1 29 29 THR HB H 1 3.869 0.03 . 1 . . . . A 562 THR HB . 30658 1 277 . 1 1 29 29 THR HG21 H 1 0.922 0.03 . 1 . . . . A 562 THR HG21 . 30658 1 278 . 1 1 29 29 THR HG22 H 1 0.922 0.03 . 1 . . . . A 562 THR HG22 . 30658 1 279 . 1 1 29 29 THR HG23 H 1 0.922 0.03 . 1 . . . . A 562 THR HG23 . 30658 1 280 . 1 1 29 29 THR C C 13 173.214 0.50 . 1 . . . . A 562 THR C . 30658 1 281 . 1 1 29 29 THR CA C 13 60.119 0.50 . 1 . . . . A 562 THR CA . 30658 1 282 . 1 1 29 29 THR CB C 13 69.223 0.50 . 1 . . . . A 562 THR CB . 30658 1 283 . 1 1 29 29 THR CG2 C 13 20.718 0.50 . 1 . . . . A 562 THR CG2 . 30658 1 284 . 1 1 29 29 THR N N 15 122.148 0.25 . 1 . . . . A 562 THR N . 30658 1 285 . 1 1 30 30 ALA H H 1 8.475 0.03 . 1 . . . . A 563 ALA H . 30658 1 286 . 1 1 30 30 ALA HA H 1 4.333 0.03 . 1 . . . . A 563 ALA HA . 30658 1 287 . 1 1 30 30 ALA HB1 H 1 0.537 0.03 . 1 . . . . A 563 ALA HB1 . 30658 1 288 . 1 1 30 30 ALA HB2 H 1 0.537 0.03 . 1 . . . . A 563 ALA HB2 . 30658 1 289 . 1 1 30 30 ALA HB3 H 1 0.537 0.03 . 1 . . . . A 563 ALA HB3 . 30658 1 290 . 1 1 30 30 ALA C C 13 175.983 0.50 . 1 . . . . A 563 ALA C . 30658 1 291 . 1 1 30 30 ALA CA C 13 51.623 0.50 . 1 . . . . A 563 ALA CA . 30658 1 292 . 1 1 30 30 ALA CB C 13 21.881 0.50 . 1 . . . . A 563 ALA CB . 30658 1 293 . 1 1 30 30 ALA N N 15 127.629 0.25 . 1 . . . . A 563 ALA N . 30658 1 294 . 1 1 31 31 MET H H 1 9.215 0.03 . 1 . . . . A 564 MET H . 30658 1 295 . 1 1 31 31 MET HA H 1 3.926 0.03 . 1 . . . . A 564 MET HA . 30658 1 296 . 1 1 31 31 MET HB2 H 1 2.247 0.03 . 2 . . . . A 564 MET HB2 . 30658 1 297 . 1 1 31 31 MET HB3 H 1 2.167 0.03 . 2 . . . . A 564 MET HB3 . 30658 1 298 . 1 1 31 31 MET HG2 H 1 2.497 0.03 . 2 . . . . A 564 MET HG2 . 30658 1 299 . 1 1 31 31 MET HG3 H 1 2.240 0.03 . 2 . . . . A 564 MET HG3 . 30658 1 300 . 1 1 31 31 MET C C 13 174.798 0.50 . 1 . . . . A 564 MET C . 30658 1 301 . 1 1 31 31 MET CA C 13 56.593 0.50 . 1 . . . . A 564 MET CA . 30658 1 302 . 1 1 31 31 MET CB C 13 30.445 0.50 . 1 . . . . A 564 MET CB . 30658 1 303 . 1 1 31 31 MET CG C 13 32.047 0.50 . 1 . . . . A 564 MET CG . 30658 1 304 . 1 1 31 31 MET N N 15 117.522 0.25 . 1 . . . . A 564 MET N . 30658 1 305 . 1 1 32 32 ALA H H 1 8.513 0.03 . 1 . . . . A 565 ALA H . 30658 1 306 . 1 1 32 32 ALA HA H 1 3.723 0.03 . 1 . . . . A 565 ALA HA . 30658 1 307 . 1 1 32 32 ALA HB1 H 1 1.392 0.03 . 1 . . . . A 565 ALA HB1 . 30658 1 308 . 1 1 32 32 ALA HB2 H 1 1.392 0.03 . 1 . . . . A 565 ALA HB2 . 30658 1 309 . 1 1 32 32 ALA HB3 H 1 1.392 0.03 . 1 . . . . A 565 ALA HB3 . 30658 1 310 . 1 1 32 32 ALA C C 13 175.984 0.50 . 1 . . . . A 565 ALA C . 30658 1 311 . 1 1 32 32 ALA CA C 13 53.182 0.50 . 1 . . . . A 565 ALA CA . 30658 1 312 . 1 1 32 32 ALA CB C 13 16.991 0.50 . 1 . . . . A 565 ALA CB . 30658 1 313 . 1 1 32 32 ALA N N 15 114.332 0.25 . 1 . . . . A 565 ALA N . 30658 1 314 . 1 1 33 33 LYS H H 1 7.989 0.03 . 1 . . . . A 566 LYS H . 30658 1 315 . 1 1 33 33 LYS HA H 1 4.309 0.03 . 1 . . . . A 566 LYS HA . 30658 1 316 . 1 1 33 33 LYS HB2 H 1 1.689 0.03 . 2 . . . . A 566 LYS HB2 . 30658 1 317 . 1 1 33 33 LYS HB3 H 1 1.414 0.03 . 2 . . . . A 566 LYS HB3 . 30658 1 318 . 1 1 33 33 LYS HG2 H 1 1.245 0.03 . 2 . . . . A 566 LYS HG2 . 30658 1 319 . 1 1 33 33 LYS HG3 H 1 1.405 0.03 . 2 . . . . A 566 LYS HG3 . 30658 1 320 . 1 1 33 33 LYS HD2 H 1 1.518 0.03 . 2 . . . . A 566 LYS HD2 . 30658 1 321 . 1 1 33 33 LYS HD3 H 1 1.388 0.03 . 2 . . . . A 566 LYS HD3 . 30658 1 322 . 1 1 33 33 LYS HE2 H 1 3.008 0.03 . 2 . . . . A 566 LYS HE2 . 30658 1 323 . 1 1 33 33 LYS C C 13 173.745 0.50 . 1 . . . . A 566 LYS C . 30658 1 324 . 1 1 33 33 LYS CA C 13 54.994 0.50 . 1 . . . . A 566 LYS CA . 30658 1 325 . 1 1 33 33 LYS CB C 13 36.791 0.50 . 1 . . . . A 566 LYS CB . 30658 1 326 . 1 1 33 33 LYS CG C 13 25.002 0.50 . 1 . . . . A 566 LYS CG . 30658 1 327 . 1 1 33 33 LYS CD C 13 29.306 0.50 . 1 . . . . A 566 LYS CD . 30658 1 328 . 1 1 33 33 LYS CE C 13 42.800 0.50 . 1 . . . . A 566 LYS CE . 30658 1 329 . 1 1 33 33 LYS N N 15 121.368 0.25 . 1 . . . . A 566 LYS N . 30658 1 330 . 1 1 34 34 LYS H H 1 7.908 0.03 . 1 . . . . A 567 LYS H . 30658 1 331 . 1 1 34 34 LYS HA H 1 5.040 0.03 . 1 . . . . A 567 LYS HA . 30658 1 332 . 1 1 34 34 LYS HB2 H 1 1.287 0.03 . 2 . . . . A 567 LYS HB2 . 30658 1 333 . 1 1 34 34 LYS HB3 H 1 1.207 0.03 . 2 . . . . A 567 LYS HB3 . 30658 1 334 . 1 1 34 34 LYS HG2 H 1 1.150 0.03 . 2 . . . . A 567 LYS HG2 . 30658 1 335 . 1 1 34 34 LYS HD2 H 1 1.276 0.03 . 2 . . . . A 567 LYS HD2 . 30658 1 336 . 1 1 34 34 LYS HD3 H 1 1.401 0.03 . 2 . . . . A 567 LYS HD3 . 30658 1 337 . 1 1 34 34 LYS HE2 H 1 2.674 0.03 . 2 . . . . A 567 LYS HE2 . 30658 1 338 . 1 1 34 34 LYS C C 13 175.067 0.50 . 1 . . . . A 567 LYS C . 30658 1 339 . 1 1 34 34 LYS CA C 13 54.391 0.50 . 1 . . . . A 567 LYS CA . 30658 1 340 . 1 1 34 34 LYS CB C 13 35.781 0.50 . 1 . . . . A 567 LYS CB . 30658 1 341 . 1 1 34 34 LYS CG C 13 25.298 0.50 . 1 . . . . A 567 LYS CG . 30658 1 342 . 1 1 34 34 LYS CD C 13 29.402 0.50 . 1 . . . . A 567 LYS CD . 30658 1 343 . 1 1 34 34 LYS CE C 13 42.173 0.50 . 1 . . . . A 567 LYS CE . 30658 1 344 . 1 1 34 34 LYS N N 15 117.782 0.25 . 1 . . . . A 567 LYS N . 30658 1 345 . 1 1 35 35 PHE H H 1 8.696 0.03 . 1 . . . . A 568 PHE H . 30658 1 346 . 1 1 35 35 PHE HA H 1 5.573 0.03 . 1 . . . . A 568 PHE HA . 30658 1 347 . 1 1 35 35 PHE HB2 H 1 3.146 0.03 . 2 . . . . A 568 PHE HB2 . 30658 1 348 . 1 1 35 35 PHE HB3 H 1 2.203 0.03 . 2 . . . . A 568 PHE HB3 . 30658 1 349 . 1 1 35 35 PHE C C 13 178.375 0.50 . 1 . . . . A 568 PHE C . 30658 1 350 . 1 1 35 35 PHE CA C 13 56.245 0.50 . 1 . . . . A 568 PHE CA . 30658 1 351 . 1 1 35 35 PHE CB C 13 43.380 0.50 . 1 . . . . A 568 PHE CB . 30658 1 352 . 1 1 35 35 PHE N N 15 115.442 0.25 . 1 . . . . A 568 PHE N . 30658 1 353 . 1 1 36 36 HIS H H 1 9.274 0.03 . 1 . . . . A 569 HIS H . 30658 1 354 . 1 1 36 36 HIS HA H 1 4.598 0.03 . 1 . . . . A 569 HIS HA . 30658 1 355 . 1 1 36 36 HIS HB2 H 1 2.397 0.03 . 2 . . . . A 569 HIS HB2 . 30658 1 356 . 1 1 36 36 HIS HB3 H 1 3.205 0.03 . 2 . . . . A 569 HIS HB3 . 30658 1 357 . 1 1 36 36 HIS CA C 13 58.212 0.50 . 1 . . . . A 569 HIS CA . 30658 1 358 . 1 1 36 36 HIS CB C 13 29.093 0.50 . 1 . . . . A 569 HIS CB . 30658 1 359 . 1 1 36 36 HIS N N 15 123.180 0.25 . 1 . . . . A 569 HIS N . 30658 1 360 . 1 1 37 37 PRO HA H 1 3.966 0.03 . 1 . . . . A 570 PRO HA . 30658 1 361 . 1 1 37 37 PRO HB2 H 1 2.298 0.03 . 2 . . . . A 570 PRO HB2 . 30658 1 362 . 1 1 37 37 PRO HB3 H 1 1.875 0.03 . 2 . . . . A 570 PRO HB3 . 30658 1 363 . 1 1 37 37 PRO HG2 H 1 2.080 0.03 . 2 . . . . A 570 PRO HG2 . 30658 1 364 . 1 1 37 37 PRO HG3 H 1 1.600 0.03 . 2 . . . . A 570 PRO HG3 . 30658 1 365 . 1 1 37 37 PRO HD2 H 1 4.030 0.03 . 2 . . . . A 570 PRO HD2 . 30658 1 366 . 1 1 37 37 PRO HD3 H 1 3.785 0.03 . 2 . . . . A 570 PRO HD3 . 30658 1 367 . 1 1 37 37 PRO C C 13 178.191 0.50 . 1 . . . . A 570 PRO C . 30658 1 368 . 1 1 37 37 PRO CA C 13 66.475 0.50 . 1 . . . . A 570 PRO CA . 30658 1 369 . 1 1 37 37 PRO CB C 13 31.499 0.50 . 1 . . . . A 570 PRO CB . 30658 1 370 . 1 1 37 37 PRO CG C 13 28.186 0.50 . 1 . . . . A 570 PRO CG . 30658 1 371 . 1 1 37 37 PRO CD C 13 49.707 0.50 . 1 . . . . A 570 PRO CD . 30658 1 372 . 1 1 38 38 GLU H H 1 9.939 0.03 . 1 . . . . A 571 GLU H . 30658 1 373 . 1 1 38 38 GLU HA H 1 4.024 0.03 . 1 . . . . A 571 GLU HA . 30658 1 374 . 1 1 38 38 GLU HB2 H 1 1.800 0.03 . 2 . . . . A 571 GLU HB2 . 30658 1 375 . 1 1 38 38 GLU HB3 H 1 1.687 0.03 . 2 . . . . A 571 GLU HB3 . 30658 1 376 . 1 1 38 38 GLU HG2 H 1 1.953 0.03 . 2 . . . . A 571 GLU HG2 . 30658 1 377 . 1 1 38 38 GLU HG3 H 1 1.465 0.03 . 2 . . . . A 571 GLU HG3 . 30658 1 378 . 1 1 38 38 GLU C C 13 175.842 0.50 . 1 . . . . A 571 GLU C . 30658 1 379 . 1 1 38 38 GLU CA C 13 57.579 0.50 . 1 . . . . A 571 GLU CA . 30658 1 380 . 1 1 38 38 GLU CB C 13 27.565 0.50 . 1 . . . . A 571 GLU CB . 30658 1 381 . 1 1 38 38 GLU CG C 13 35.277 0.50 . 1 . . . . A 571 GLU CG . 30658 1 382 . 1 1 38 38 GLU N N 15 114.010 0.25 . 1 . . . . A 571 GLU N . 30658 1 383 . 1 1 39 39 HIS H H 1 8.111 0.03 . 1 . . . . A 572 HIS H . 30658 1 384 . 1 1 39 39 HIS HA H 1 4.973 0.03 . 1 . . . . A 572 HIS HA . 30658 1 385 . 1 1 39 39 HIS HB2 H 1 3.603 0.03 . 2 . . . . A 572 HIS HB2 . 30658 1 386 . 1 1 39 39 HIS HB3 H 1 3.203 0.03 . 2 . . . . A 572 HIS HB3 . 30658 1 387 . 1 1 39 39 HIS C C 13 173.098 0.50 . 1 . . . . A 572 HIS C . 30658 1 388 . 1 1 39 39 HIS CA C 13 52.847 0.50 . 1 . . . . A 572 HIS CA . 30658 1 389 . 1 1 39 39 HIS CB C 13 32.386 0.50 . 1 . . . . A 572 HIS CB . 30658 1 390 . 1 1 39 39 HIS N N 15 116.321 0.25 . 1 . . . . A 572 HIS N . 30658 1 391 . 1 1 40 40 PHE H H 1 7.413 0.03 . 1 . . . . A 573 PHE H . 30658 1 392 . 1 1 40 40 PHE HA H 1 4.215 0.03 . 1 . . . . A 573 PHE HA . 30658 1 393 . 1 1 40 40 PHE HB2 H 1 2.947 0.03 . 2 . . . . A 573 PHE HB2 . 30658 1 394 . 1 1 40 40 PHE HB3 H 1 1.957 0.03 . 2 . . . . A 573 PHE HB3 . 30658 1 395 . 1 1 40 40 PHE C C 13 171.974 0.50 . 1 . . . . A 573 PHE C . 30658 1 396 . 1 1 40 40 PHE CA C 13 55.684 0.50 . 1 . . . . A 573 PHE CA . 30658 1 397 . 1 1 40 40 PHE CB C 13 36.875 0.50 . 1 . . . . A 573 PHE CB . 30658 1 398 . 1 1 40 40 PHE N N 15 125.830 0.25 . 1 . . . . A 573 PHE N . 30658 1 399 . 1 1 41 41 VAL H H 1 6.628 0.03 . 1 . . . . A 574 VAL H . 30658 1 400 . 1 1 41 41 VAL HA H 1 4.623 0.03 . 1 . . . . A 574 VAL HA . 30658 1 401 . 1 1 41 41 VAL HB H 1 1.363 0.03 . 1 . . . . A 574 VAL HB . 30658 1 402 . 1 1 41 41 VAL HG11 H 1 0.411 0.03 . 2 . . . . A 574 VAL HG11 . 30658 1 403 . 1 1 41 41 VAL HG12 H 1 0.411 0.03 . 2 . . . . A 574 VAL HG12 . 30658 1 404 . 1 1 41 41 VAL HG13 H 1 0.411 0.03 . 2 . . . . A 574 VAL HG13 . 30658 1 405 . 1 1 41 41 VAL HG21 H 1 0.390 0.03 . 2 . . . . A 574 VAL HG21 . 30658 1 406 . 1 1 41 41 VAL HG22 H 1 0.390 0.03 . 2 . . . . A 574 VAL HG22 . 30658 1 407 . 1 1 41 41 VAL HG23 H 1 0.390 0.03 . 2 . . . . A 574 VAL HG23 . 30658 1 408 . 1 1 41 41 VAL C C 13 173.398 0.50 . 1 . . . . A 574 VAL C . 30658 1 409 . 1 1 41 41 VAL CA C 13 56.501 0.50 . 1 . . . . A 574 VAL CA . 30658 1 410 . 1 1 41 41 VAL CB C 13 35.217 0.50 . 1 . . . . A 574 VAL CB . 30658 1 411 . 1 1 41 41 VAL CG1 C 13 21.149 0.50 . 2 . . . . A 574 VAL CG1 . 30658 1 412 . 1 1 41 41 VAL CG2 C 13 17.495 0.50 . 2 . . . . A 574 VAL CG2 . 30658 1 413 . 1 1 41 41 VAL N N 15 113.940 0.25 . 1 . . . . A 574 VAL N . 30658 1 414 . 1 1 42 42 CYS H H 1 8.277 0.03 . 1 . . . . A 575 CYS H . 30658 1 415 . 1 1 42 42 CYS HA H 1 3.732 0.03 . 1 . . . . A 575 CYS HA . 30658 1 416 . 1 1 42 42 CYS HB2 H 1 3.251 0.03 . 2 . . . . A 575 CYS HB2 . 30658 1 417 . 1 1 42 42 CYS HB3 H 1 2.648 0.03 . 2 . . . . A 575 CYS HB3 . 30658 1 418 . 1 1 42 42 CYS C C 13 176.643 0.50 . 1 . . . . A 575 CYS C . 30658 1 419 . 1 1 42 42 CYS CA C 13 59.236 0.50 . 1 . . . . A 575 CYS CA . 30658 1 420 . 1 1 42 42 CYS CB C 13 30.925 0.50 . 1 . . . . A 575 CYS CB . 30658 1 421 . 1 1 42 42 CYS N N 15 122.511 0.25 . 1 . . . . A 575 CYS N . 30658 1 422 . 1 1 43 43 ALA H H 1 8.811 0.03 . 1 . . . . A 576 ALA H . 30658 1 423 . 1 1 43 43 ALA HA H 1 3.898 0.03 . 1 . . . . A 576 ALA HA . 30658 1 424 . 1 1 43 43 ALA HB1 H 1 1.028 0.03 . 1 . . . . A 576 ALA HB1 . 30658 1 425 . 1 1 43 43 ALA HB2 H 1 1.028 0.03 . 1 . . . . A 576 ALA HB2 . 30658 1 426 . 1 1 43 43 ALA HB3 H 1 1.028 0.03 . 1 . . . . A 576 ALA HB3 . 30658 1 427 . 1 1 43 43 ALA C C 13 177.452 0.50 . 1 . . . . A 576 ALA C . 30658 1 428 . 1 1 43 43 ALA CA C 13 53.990 0.50 . 1 . . . . A 576 ALA CA . 30658 1 429 . 1 1 43 43 ALA CB C 13 18.225 0.50 . 1 . . . . A 576 ALA CB . 30658 1 430 . 1 1 43 43 ALA N N 15 130.720 0.25 . 1 . . . . A 576 ALA N . 30658 1 431 . 1 1 44 44 PHE H H 1 9.131 0.03 . 1 . . . . A 577 PHE H . 30658 1 432 . 1 1 44 44 PHE HA H 1 4.805 0.03 . 1 . . . . A 577 PHE HA . 30658 1 433 . 1 1 44 44 PHE HB2 H 1 4.050 0.03 . 2 . . . . A 577 PHE HB2 . 30658 1 434 . 1 1 44 44 PHE HB3 H 1 3.004 0.03 . 2 . . . . A 577 PHE HB3 . 30658 1 435 . 1 1 44 44 PHE C C 13 175.751 0.50 . 1 . . . . A 577 PHE C . 30658 1 436 . 1 1 44 44 PHE CA C 13 60.428 0.50 . 1 . . . . A 577 PHE CA . 30658 1 437 . 1 1 44 44 PHE CB C 13 39.638 0.50 . 1 . . . . A 577 PHE CB . 30658 1 438 . 1 1 44 44 PHE N N 15 120.502 0.25 . 1 . . . . A 577 PHE N . 30658 1 439 . 1 1 45 45 CYS H H 1 8.668 0.03 . 1 . . . . A 578 CYS H . 30658 1 440 . 1 1 45 45 CYS HA H 1 4.588 0.03 . 1 . . . . A 578 CYS HA . 30658 1 441 . 1 1 45 45 CYS HB2 H 1 3.205 0.03 . 2 . . . . A 578 CYS HB2 . 30658 1 442 . 1 1 45 45 CYS HB3 H 1 2.725 0.03 . 2 . . . . A 578 CYS HB3 . 30658 1 443 . 1 1 45 45 CYS C C 13 176.172 0.50 . 1 . . . . A 578 CYS C . 30658 1 444 . 1 1 45 45 CYS CA C 13 59.552 0.50 . 1 . . . . A 578 CYS CA . 30658 1 445 . 1 1 45 45 CYS CB C 13 32.145 0.50 . 1 . . . . A 578 CYS CB . 30658 1 446 . 1 1 45 45 CYS N N 15 119.061 0.25 . 1 . . . . A 578 CYS N . 30658 1 447 . 1 1 46 46 LEU H H 1 7.873 0.03 . 1 . . . . A 579 LEU H . 30658 1 448 . 1 1 46 46 LEU HA H 1 4.049 0.03 . 1 . . . . A 579 LEU HA . 30658 1 449 . 1 1 46 46 LEU HB2 H 1 1.981 0.03 . 2 . . . . A 579 LEU HB2 . 30658 1 450 . 1 1 46 46 LEU HB3 H 1 1.510 0.03 . 2 . . . . A 579 LEU HB3 . 30658 1 451 . 1 1 46 46 LEU HG H 1 1.176 0.03 . 1 . . . . A 579 LEU HG . 30658 1 452 . 1 1 46 46 LEU HD11 H 1 0.664 0.03 . 2 . . . . A 579 LEU HD11 . 30658 1 453 . 1 1 46 46 LEU HD12 H 1 0.664 0.03 . 2 . . . . A 579 LEU HD12 . 30658 1 454 . 1 1 46 46 LEU HD13 H 1 0.664 0.03 . 2 . . . . A 579 LEU HD13 . 30658 1 455 . 1 1 46 46 LEU HD21 H 1 0.699 0.03 . 2 . . . . A 579 LEU HD21 . 30658 1 456 . 1 1 46 46 LEU HD22 H 1 0.699 0.03 . 2 . . . . A 579 LEU HD22 . 30658 1 457 . 1 1 46 46 LEU HD23 H 1 0.699 0.03 . 2 . . . . A 579 LEU HD23 . 30658 1 458 . 1 1 46 46 LEU C C 13 175.482 0.50 . 1 . . . . A 579 LEU C . 30658 1 459 . 1 1 46 46 LEU CA C 13 56.721 0.50 . 1 . . . . A 579 LEU CA . 30658 1 460 . 1 1 46 46 LEU CB C 13 38.143 0.50 . 1 . . . . A 579 LEU CB . 30658 1 461 . 1 1 46 46 LEU CG C 13 27.199 0.50 . 1 . . . . A 579 LEU CG . 30658 1 462 . 1 1 46 46 LEU CD1 C 13 22.351 0.50 . 2 . . . . A 579 LEU CD1 . 30658 1 463 . 1 1 46 46 LEU CD2 C 13 24.918 0.50 . 2 . . . . A 579 LEU CD2 . 30658 1 464 . 1 1 46 46 LEU N N 15 118.050 0.25 . 1 . . . . A 579 LEU N . 30658 1 465 . 1 1 47 47 LYS H H 1 8.162 0.03 . 1 . . . . A 580 LYS H . 30658 1 466 . 1 1 47 47 LYS HA H 1 4.171 0.03 . 1 . . . . A 580 LYS HA . 30658 1 467 . 1 1 47 47 LYS HB2 H 1 1.919 0.03 . 2 . . . . A 580 LYS HB2 . 30658 1 468 . 1 1 47 47 LYS HB3 H 1 1.599 0.03 . 2 . . . . A 580 LYS HB3 . 30658 1 469 . 1 1 47 47 LYS HG2 H 1 1.425 0.03 . 2 . . . . A 580 LYS HG2 . 30658 1 470 . 1 1 47 47 LYS HG3 H 1 1.395 0.03 . 2 . . . . A 580 LYS HG3 . 30658 1 471 . 1 1 47 47 LYS HD2 H 1 1.655 0.03 . 2 . . . . A 580 LYS HD2 . 30658 1 472 . 1 1 47 47 LYS HE2 H 1 2.987 0.03 . 2 . . . . A 580 LYS HE2 . 30658 1 473 . 1 1 47 47 LYS C C 13 176.205 0.50 . 1 . . . . A 580 LYS C . 30658 1 474 . 1 1 47 47 LYS CA C 13 56.633 0.50 . 1 . . . . A 580 LYS CA . 30658 1 475 . 1 1 47 47 LYS CB C 13 33.279 0.50 . 1 . . . . A 580 LYS CB . 30658 1 476 . 1 1 47 47 LYS CG C 13 24.971 0.50 . 1 . . . . A 580 LYS CG . 30658 1 477 . 1 1 47 47 LYS CD C 13 29.271 0.50 . 1 . . . . A 580 LYS CD . 30658 1 478 . 1 1 47 47 LYS CE C 13 41.904 0.50 . 1 . . . . A 580 LYS CE . 30658 1 479 . 1 1 47 47 LYS N N 15 121.220 0.25 . 1 . . . . A 580 LYS N . 30658 1 480 . 1 1 48 48 GLN H H 1 8.411 0.03 . 1 . . . . A 581 GLN H . 30658 1 481 . 1 1 48 48 GLN HA H 1 3.917 0.03 . 1 . . . . A 581 GLN HA . 30658 1 482 . 1 1 48 48 GLN HB2 H 1 1.923 0.03 . 2 . . . . A 581 GLN HB2 . 30658 1 483 . 1 1 48 48 GLN HB3 H 1 1.878 0.03 . 2 . . . . A 581 GLN HB3 . 30658 1 484 . 1 1 48 48 GLN HG2 H 1 2.323 0.03 . 2 . . . . A 581 GLN HG2 . 30658 1 485 . 1 1 48 48 GLN HG3 H 1 2.293 0.03 . 2 . . . . A 581 GLN HG3 . 30658 1 486 . 1 1 48 48 GLN HE21 H 1 7.400 0.03 . 2 . . . . A 581 GLN HE21 . 30658 1 487 . 1 1 48 48 GLN HE22 H 1 6.985 0.03 . 2 . . . . A 581 GLN HE22 . 30658 1 488 . 1 1 48 48 GLN C C 13 175.898 0.50 . 1 . . . . A 581 GLN C . 30658 1 489 . 1 1 48 48 GLN CA C 13 57.437 0.50 . 1 . . . . A 581 GLN CA . 30658 1 490 . 1 1 48 48 GLN CB C 13 28.558 0.50 . 1 . . . . A 581 GLN CB . 30658 1 491 . 1 1 48 48 GLN CG C 13 34.085 0.50 . 1 . . . . A 581 GLN CG . 30658 1 492 . 1 1 48 48 GLN N N 15 121.740 0.25 . 1 . . . . A 581 GLN N . 30658 1 493 . 1 1 48 48 GLN NE2 N 15 112.198 0.25 . 1 . . . . A 581 GLN NE2 . 30658 1 494 . 1 1 49 49 LEU H H 1 8.098 0.03 . 1 . . . . A 582 LEU H . 30658 1 495 . 1 1 49 49 LEU HA H 1 4.292 0.03 . 1 . . . . A 582 LEU HA . 30658 1 496 . 1 1 49 49 LEU HB2 H 1 0.665 0.03 . 2 . . . . A 582 LEU HB2 . 30658 1 497 . 1 1 49 49 LEU HB3 H 1 0.605 0.03 . 2 . . . . A 582 LEU HB3 . 30658 1 498 . 1 1 49 49 LEU HG H 1 1.106 0.03 . 1 . . . . A 582 LEU HG . 30658 1 499 . 1 1 49 49 LEU HD11 H 1 0.510 0.03 . 2 . . . . A 582 LEU HD11 . 30658 1 500 . 1 1 49 49 LEU HD12 H 1 0.510 0.03 . 2 . . . . A 582 LEU HD12 . 30658 1 501 . 1 1 49 49 LEU HD13 H 1 0.510 0.03 . 2 . . . . A 582 LEU HD13 . 30658 1 502 . 1 1 49 49 LEU HD21 H 1 -0.470 0.03 . 2 . . . . A 582 LEU HD21 . 30658 1 503 . 1 1 49 49 LEU HD22 H 1 -0.470 0.03 . 2 . . . . A 582 LEU HD22 . 30658 1 504 . 1 1 49 49 LEU HD23 H 1 -0.470 0.03 . 2 . . . . A 582 LEU HD23 . 30658 1 505 . 1 1 49 49 LEU C C 13 175.340 0.50 . 1 . . . . A 582 LEU C . 30658 1 506 . 1 1 49 49 LEU CA C 13 53.096 0.50 . 1 . . . . A 582 LEU CA . 30658 1 507 . 1 1 49 49 LEU CB C 13 43.606 0.50 . 1 . . . . A 582 LEU CB . 30658 1 508 . 1 1 49 49 LEU CG C 13 25.621 0.50 . 1 . . . . A 582 LEU CG . 30658 1 509 . 1 1 49 49 LEU CD1 C 13 22.186 0.50 . 2 . . . . A 582 LEU CD1 . 30658 1 510 . 1 1 49 49 LEU CD2 C 13 25.940 0.50 . 2 . . . . A 582 LEU CD2 . 30658 1 511 . 1 1 49 49 LEU N N 15 125.879 0.25 . 1 . . . . A 582 LEU N . 30658 1 512 . 1 1 50 50 ASN H H 1 8.159 0.03 . 1 . . . . A 583 ASN H . 30658 1 513 . 1 1 50 50 ASN HA H 1 4.838 0.03 . 1 . . . . A 583 ASN HA . 30658 1 514 . 1 1 50 50 ASN HB2 H 1 2.901 0.03 . 2 . . . . A 583 ASN HB2 . 30658 1 515 . 1 1 50 50 ASN HB3 H 1 2.783 0.03 . 2 . . . . A 583 ASN HB3 . 30658 1 516 . 1 1 50 50 ASN HD21 H 1 7.665 0.03 . 2 . . . . A 583 ASN HD21 . 30658 1 517 . 1 1 50 50 ASN HD22 H 1 6.950 0.03 . 2 . . . . A 583 ASN HD22 . 30658 1 518 . 1 1 50 50 ASN C C 13 175.552 0.50 . 1 . . . . A 583 ASN C . 30658 1 519 . 1 1 50 50 ASN CA C 13 51.974 0.50 . 1 . . . . A 583 ASN CA . 30658 1 520 . 1 1 50 50 ASN CB C 13 40.846 0.50 . 1 . . . . A 583 ASN CB . 30658 1 521 . 1 1 50 50 ASN N N 15 116.981 0.25 . 1 . . . . A 583 ASN N . 30658 1 522 . 1 1 50 50 ASN ND2 N 15 114.769 0.25 . 1 . . . . A 583 ASN ND2 . 30658 1 523 . 1 1 51 51 LYS H H 1 9.085 0.03 . 1 . . . . A 584 LYS H . 30658 1 524 . 1 1 51 51 LYS HA H 1 4.155 0.03 . 1 . . . . A 584 LYS HA . 30658 1 525 . 1 1 51 51 LYS HB2 H 1 1.819 0.03 . 2 . . . . A 584 LYS HB2 . 30658 1 526 . 1 1 51 51 LYS HG2 H 1 1.434 0.03 . 2 . . . . A 584 LYS HG2 . 30658 1 527 . 1 1 51 51 LYS HD2 H 1 1.663 0.03 . 2 . . . . A 584 LYS HD2 . 30658 1 528 . 1 1 51 51 LYS HE2 H 1 3.000 0.03 . 2 . . . . A 584 LYS HE2 . 30658 1 529 . 1 1 51 51 LYS C C 13 176.633 0.50 . 1 . . . . A 584 LYS C . 30658 1 530 . 1 1 51 51 LYS CA C 13 59.010 0.50 . 1 . . . . A 584 LYS CA . 30658 1 531 . 1 1 51 51 LYS CB C 13 31.941 0.50 . 1 . . . . A 584 LYS CB . 30658 1 532 . 1 1 51 51 LYS CG C 13 24.742 0.50 . 1 . . . . A 584 LYS CG . 30658 1 533 . 1 1 51 51 LYS CD C 13 29.183 0.50 . 1 . . . . A 584 LYS CD . 30658 1 534 . 1 1 51 51 LYS CE C 13 41.986 0.50 . 1 . . . . A 584 LYS CE . 30658 1 535 . 1 1 51 51 LYS N N 15 122.478 0.25 . 1 . . . . A 584 LYS N . 30658 1 536 . 1 1 52 52 GLY H H 1 8.681 0.03 . 1 . . . . A 585 GLY H . 30658 1 537 . 1 1 52 52 GLY HA2 H 1 4.123 0.03 . 2 . . . . A 585 GLY HA2 . 30658 1 538 . 1 1 52 52 GLY HA3 H 1 3.912 0.03 . 2 . . . . A 585 GLY HA3 . 30658 1 539 . 1 1 52 52 GLY C C 13 175.385 0.50 . 1 . . . . A 585 GLY C . 30658 1 540 . 1 1 52 52 GLY CA C 13 45.325 0.50 . 1 . . . . A 585 GLY CA . 30658 1 541 . 1 1 52 52 GLY N N 15 106.330 0.25 . 1 . . . . A 585 GLY N . 30658 1 542 . 1 1 53 53 THR H H 1 7.593 0.03 . 1 . . . . A 586 THR H . 30658 1 543 . 1 1 53 53 THR HA H 1 4.596 0.03 . 1 . . . . A 586 THR HA . 30658 1 544 . 1 1 53 53 THR HB H 1 4.415 0.03 . 1 . . . . A 586 THR HB . 30658 1 545 . 1 1 53 53 THR HG21 H 1 1.054 0.03 . 1 . . . . A 586 THR HG21 . 30658 1 546 . 1 1 53 53 THR HG22 H 1 1.054 0.03 . 1 . . . . A 586 THR HG22 . 30658 1 547 . 1 1 53 53 THR HG23 H 1 1.054 0.03 . 1 . . . . A 586 THR HG23 . 30658 1 548 . 1 1 53 53 THR C C 13 173.964 0.50 . 1 . . . . A 586 THR C . 30658 1 549 . 1 1 53 53 THR CA C 13 60.678 0.50 . 1 . . . . A 586 THR CA . 30658 1 550 . 1 1 53 53 THR CB C 13 70.103 0.50 . 1 . . . . A 586 THR CB . 30658 1 551 . 1 1 53 53 THR CG2 C 13 21.651 0.50 . 1 . . . . A 586 THR CG2 . 30658 1 552 . 1 1 53 53 THR N N 15 107.968 0.25 . 1 . . . . A 586 THR N . 30658 1 553 . 1 1 54 54 PHE H H 1 7.421 0.03 . 1 . . . . A 587 PHE H . 30658 1 554 . 1 1 54 54 PHE HA H 1 4.999 0.03 . 1 . . . . A 587 PHE HA . 30658 1 555 . 1 1 54 54 PHE HB2 H 1 2.932 0.03 . 2 . . . . A 587 PHE HB2 . 30658 1 556 . 1 1 54 54 PHE HB3 H 1 2.861 0.03 . 2 . . . . A 587 PHE HB3 . 30658 1 557 . 1 1 54 54 PHE C C 13 172.945 0.50 . 1 . . . . A 587 PHE C . 30658 1 558 . 1 1 54 54 PHE CA C 13 56.023 0.50 . 1 . . . . A 587 PHE CA . 30658 1 559 . 1 1 54 54 PHE CB C 13 41.609 0.50 . 1 . . . . A 587 PHE CB . 30658 1 560 . 1 1 54 54 PHE N N 15 120.159 0.25 . 1 . . . . A 587 PHE N . 30658 1 561 . 1 1 55 55 LYS H H 1 9.203 0.03 . 1 . . . . A 588 LYS H . 30658 1 562 . 1 1 55 55 LYS HA H 1 4.112 0.03 . 1 . . . . A 588 LYS HA . 30658 1 563 . 1 1 55 55 LYS HB2 H 1 1.036 0.03 . 2 . . . . A 588 LYS HB2 . 30658 1 564 . 1 1 55 55 LYS HB3 H 1 0.758 0.03 . 2 . . . . A 588 LYS HB3 . 30658 1 565 . 1 1 55 55 LYS HG2 H 1 0.678 0.03 . 2 . . . . A 588 LYS HG2 . 30658 1 566 . 1 1 55 55 LYS HG3 H 1 0.828 0.03 . 2 . . . . A 588 LYS HG3 . 30658 1 567 . 1 1 55 55 LYS HD2 H 1 1.025 0.03 . 2 . . . . A 588 LYS HD2 . 30658 1 568 . 1 1 55 55 LYS HD3 H 1 0.910 0.03 . 2 . . . . A 588 LYS HD3 . 30658 1 569 . 1 1 55 55 LYS HE2 H 1 2.335 0.03 . 2 . . . . A 588 LYS HE2 . 30658 1 570 . 1 1 55 55 LYS HE3 H 1 2.230 0.03 . 2 . . . . A 588 LYS HE3 . 30658 1 571 . 1 1 55 55 LYS C C 13 174.406 0.50 . 1 . . . . A 588 LYS C . 30658 1 572 . 1 1 55 55 LYS CA C 13 52.812 0.50 . 1 . . . . A 588 LYS CA . 30658 1 573 . 1 1 55 55 LYS CB C 13 34.908 0.50 . 1 . . . . A 588 LYS CB . 30658 1 574 . 1 1 55 55 LYS CG C 13 23.379 0.50 . 1 . . . . A 588 LYS CG . 30658 1 575 . 1 1 55 55 LYS CD C 13 27.100 0.50 . 1 . . . . A 588 LYS CD . 30658 1 576 . 1 1 55 55 LYS CE C 13 41.369 0.50 . 1 . . . . A 588 LYS CE . 30658 1 577 . 1 1 55 55 LYS N N 15 121.360 0.25 . 1 . . . . A 588 LYS N . 30658 1 578 . 1 1 56 56 GLU H H 1 8.233 0.03 . 1 . . . . A 589 GLU H . 30658 1 579 . 1 1 56 56 GLU HA H 1 5.297 0.03 . 1 . . . . A 589 GLU HA . 30658 1 580 . 1 1 56 56 GLU HB2 H 1 1.944 0.03 . 2 . . . . A 589 GLU HB2 . 30658 1 581 . 1 1 56 56 GLU HB3 H 1 1.874 0.03 . 2 . . . . A 589 GLU HB3 . 30658 1 582 . 1 1 56 56 GLU HG2 H 1 2.134 0.03 . 2 . . . . A 589 GLU HG2 . 30658 1 583 . 1 1 56 56 GLU HG3 H 1 2.089 0.03 . 2 . . . . A 589 GLU HG3 . 30658 1 584 . 1 1 56 56 GLU C C 13 175.847 0.50 . 1 . . . . A 589 GLU C . 30658 1 585 . 1 1 56 56 GLU CA C 13 54.654 0.50 . 1 . . . . A 589 GLU CA . 30658 1 586 . 1 1 56 56 GLU CB C 13 32.097 0.50 . 1 . . . . A 589 GLU CB . 30658 1 587 . 1 1 56 56 GLU CG C 13 36.184 0.50 . 1 . . . . A 589 GLU CG . 30658 1 588 . 1 1 56 56 GLU N N 15 121.620 0.25 . 1 . . . . A 589 GLU N . 30658 1 589 . 1 1 57 57 GLN H H 1 9.090 0.03 . 1 . . . . A 590 GLN H . 30658 1 590 . 1 1 57 57 GLN HA H 1 4.253 0.03 . 1 . . . . A 590 GLN HA . 30658 1 591 . 1 1 57 57 GLN HB2 H 1 1.222 0.03 . 2 . . . . A 590 GLN HB2 . 30658 1 592 . 1 1 57 57 GLN HB3 H 1 0.570 0.03 . 2 . . . . A 590 GLN HB3 . 30658 1 593 . 1 1 57 57 GLN HG2 H 1 1.518 0.03 . 2 . . . . A 590 GLN HG2 . 30658 1 594 . 1 1 57 57 GLN HG3 H 1 1.468 0.03 . 2 . . . . A 590 GLN HG3 . 30658 1 595 . 1 1 57 57 GLN HE21 H 1 6.695 0.03 . 2 . . . . A 590 GLN HE21 . 30658 1 596 . 1 1 57 57 GLN HE22 H 1 6.570 0.03 . 2 . . . . A 590 GLN HE22 . 30658 1 597 . 1 1 57 57 GLN C C 13 175.374 0.50 . 1 . . . . A 590 GLN C . 30658 1 598 . 1 1 57 57 GLN CA C 13 56.352 0.50 . 1 . . . . A 590 GLN CA . 30658 1 599 . 1 1 57 57 GLN CB C 13 31.540 0.50 . 1 . . . . A 590 GLN CB . 30658 1 600 . 1 1 57 57 GLN CG C 13 31.260 0.50 . 1 . . . . A 590 GLN CG . 30658 1 601 . 1 1 57 57 GLN N N 15 123.762 0.25 . 1 . . . . A 590 GLN N . 30658 1 602 . 1 1 57 57 GLN NE2 N 15 109.780 0.25 . 1 . . . . A 590 GLN NE2 . 30658 1 603 . 1 1 58 58 ASN H H 1 9.403 0.03 . 1 . . . . A 591 ASN H . 30658 1 604 . 1 1 58 58 ASN HA H 1 4.225 0.03 . 1 . . . . A 591 ASN HA . 30658 1 605 . 1 1 58 58 ASN HB2 H 1 2.957 0.03 . 2 . . . . A 591 ASN HB2 . 30658 1 606 . 1 1 58 58 ASN HB3 H 1 2.743 0.03 . 2 . . . . A 591 ASN HB3 . 30658 1 607 . 1 1 58 58 ASN HD21 H 1 7.615 0.03 . 2 . . . . A 591 ASN HD21 . 30658 1 608 . 1 1 58 58 ASN HD22 H 1 6.905 0.03 . 2 . . . . A 591 ASN HD22 . 30658 1 609 . 1 1 58 58 ASN C C 13 173.791 0.50 . 1 . . . . A 591 ASN C . 30658 1 610 . 1 1 58 58 ASN CA C 13 54.385 0.50 . 1 . . . . A 591 ASN CA . 30658 1 611 . 1 1 58 58 ASN CB C 13 36.934 0.50 . 1 . . . . A 591 ASN CB . 30658 1 612 . 1 1 58 58 ASN N N 15 126.688 0.25 . 1 . . . . A 591 ASN N . 30658 1 613 . 1 1 58 58 ASN ND2 N 15 112.730 0.25 . 1 . . . . A 591 ASN ND2 . 30658 1 614 . 1 1 59 59 ASP H H 1 9.090 0.03 . 1 . . . . A 592 ASP H . 30658 1 615 . 1 1 59 59 ASP HA H 1 4.171 0.03 . 1 . . . . A 592 ASP HA . 30658 1 616 . 1 1 59 59 ASP HB2 H 1 2.959 0.03 . 2 . . . . A 592 ASP HB2 . 30658 1 617 . 1 1 59 59 ASP HB3 H 1 2.673 0.03 . 2 . . . . A 592 ASP HB3 . 30658 1 618 . 1 1 59 59 ASP C C 13 174.434 0.50 . 1 . . . . A 592 ASP C . 30658 1 619 . 1 1 59 59 ASP CA C 13 55.791 0.50 . 1 . . . . A 592 ASP CA . 30658 1 620 . 1 1 59 59 ASP CB C 13 40.202 0.50 . 1 . . . . A 592 ASP CB . 30658 1 621 . 1 1 59 59 ASP N N 15 111.360 0.25 . 1 . . . . A 592 ASP N . 30658 1 622 . 1 1 60 60 LYS H H 1 7.810 0.03 . 1 . . . . A 593 LYS H . 30658 1 623 . 1 1 60 60 LYS HA H 1 4.782 0.03 . 1 . . . . A 593 LYS HA . 30658 1 624 . 1 1 60 60 LYS HB2 H 1 1.868 0.03 . 2 . . . . A 593 LYS HB2 . 30658 1 625 . 1 1 60 60 LYS HB3 H 1 1.363 0.03 . 2 . . . . A 593 LYS HB3 . 30658 1 626 . 1 1 60 60 LYS HG2 H 1 1.665 0.03 . 2 . . . . A 593 LYS HG2 . 30658 1 627 . 1 1 60 60 LYS HG3 H 1 1.514 0.03 . 2 . . . . A 593 LYS HG3 . 30658 1 628 . 1 1 60 60 LYS HD2 H 1 1.670 0.03 . 2 . . . . A 593 LYS HD2 . 30658 1 629 . 1 1 60 60 LYS HE2 H 1 3.022 0.03 . 2 . . . . A 593 LYS HE2 . 30658 1 630 . 1 1 60 60 LYS CA C 13 53.047 0.50 . 1 . . . . A 593 LYS CA . 30658 1 631 . 1 1 60 60 LYS CB C 13 34.935 0.50 . 1 . . . . A 593 LYS CB . 30658 1 632 . 1 1 60 60 LYS CG C 13 24.980 0.50 . 1 . . . . A 593 LYS CG . 30658 1 633 . 1 1 60 60 LYS CD C 13 28.980 0.50 . 1 . . . . A 593 LYS CD . 30658 1 634 . 1 1 60 60 LYS CE C 13 42.390 0.50 . 1 . . . . A 593 LYS CE . 30658 1 635 . 1 1 60 60 LYS N N 15 118.710 0.25 . 1 . . . . A 593 LYS N . 30658 1 636 . 1 1 61 61 PRO HA H 1 5.130 0.03 . 1 . . . . A 594 PRO HA . 30658 1 637 . 1 1 61 61 PRO HB2 H 1 1.616 0.03 . 2 . . . . A 594 PRO HB2 . 30658 1 638 . 1 1 61 61 PRO HB3 H 1 1.064 0.03 . 2 . . . . A 594 PRO HB3 . 30658 1 639 . 1 1 61 61 PRO HG2 H 1 2.131 0.03 . 2 . . . . A 594 PRO HG2 . 30658 1 640 . 1 1 61 61 PRO HG3 H 1 1.411 0.03 . 2 . . . . A 594 PRO HG3 . 30658 1 641 . 1 1 61 61 PRO HD2 H 1 3.611 0.03 . 2 . . . . A 594 PRO HD2 . 30658 1 642 . 1 1 61 61 PRO HD3 H 1 3.526 0.03 . 2 . . . . A 594 PRO HD3 . 30658 1 643 . 1 1 61 61 PRO C C 13 174.106 0.50 . 1 . . . . A 594 PRO C . 30658 1 644 . 1 1 61 61 PRO CA C 13 60.908 0.50 . 1 . . . . A 594 PRO CA . 30658 1 645 . 1 1 61 61 PRO CB C 13 31.927 0.50 . 1 . . . . A 594 PRO CB . 30658 1 646 . 1 1 61 61 PRO CG C 13 25.151 0.50 . 1 . . . . A 594 PRO CG . 30658 1 647 . 1 1 61 61 PRO CD C 13 49.582 0.50 . 1 . . . . A 594 PRO CD . 30658 1 648 . 1 1 62 62 TYR H H 1 8.980 0.03 . 1 . . . . A 595 TYR H . 30658 1 649 . 1 1 62 62 TYR HA H 1 5.711 0.03 . 1 . . . . A 595 TYR HA . 30658 1 650 . 1 1 62 62 TYR HB2 H 1 3.388 0.03 . 2 . . . . A 595 TYR HB2 . 30658 1 651 . 1 1 62 62 TYR HB3 H 1 2.671 0.03 . 2 . . . . A 595 TYR HB3 . 30658 1 652 . 1 1 62 62 TYR C C 13 175.951 0.50 . 1 . . . . A 595 TYR C . 30658 1 653 . 1 1 62 62 TYR CA C 13 56.805 0.50 . 1 . . . . A 595 TYR CA . 30658 1 654 . 1 1 62 62 TYR CB C 13 43.914 0.50 . 1 . . . . A 595 TYR CB . 30658 1 655 . 1 1 62 62 TYR N N 15 115.838 0.25 . 1 . . . . A 595 TYR N . 30658 1 656 . 1 1 63 63 CYS H H 1 9.713 0.03 . 1 . . . . A 596 CYS H . 30658 1 657 . 1 1 63 63 CYS HA H 1 4.828 0.03 . 1 . . . . A 596 CYS HA . 30658 1 658 . 1 1 63 63 CYS HB2 H 1 3.397 0.03 . 2 . . . . A 596 CYS HB2 . 30658 1 659 . 1 1 63 63 CYS HB3 H 1 2.803 0.03 . 2 . . . . A 596 CYS HB3 . 30658 1 660 . 1 1 63 63 CYS C C 13 175.444 0.50 . 1 . . . . A 596 CYS C . 30658 1 661 . 1 1 63 63 CYS CA C 13 57.383 0.50 . 1 . . . . A 596 CYS CA . 30658 1 662 . 1 1 63 63 CYS CB C 13 30.749 0.50 . 1 . . . . A 596 CYS CB . 30658 1 663 . 1 1 63 63 CYS N N 15 120.250 0.25 . 1 . . . . A 596 CYS N . 30658 1 664 . 1 1 64 64 GLN H H 1 8.747 0.03 . 1 . . . . A 597 GLN H . 30658 1 665 . 1 1 64 64 GLN HA H 1 3.839 0.03 . 1 . . . . A 597 GLN HA . 30658 1 666 . 1 1 64 64 GLN HB2 H 1 2.022 0.03 . 2 . . . . A 597 GLN HB2 . 30658 1 667 . 1 1 64 64 GLN HG2 H 1 2.317 0.03 . 2 . . . . A 597 GLN HG2 . 30658 1 668 . 1 1 64 64 GLN HE21 H 1 7.305 0.03 . 2 . . . . A 597 GLN HE21 . 30658 1 669 . 1 1 64 64 GLN HE22 H 1 6.805 0.03 . 2 . . . . A 597 GLN HE22 . 30658 1 670 . 1 1 64 64 GLN C C 13 177.637 0.50 . 1 . . . . A 597 GLN C . 30658 1 671 . 1 1 64 64 GLN CA C 13 59.544 0.50 . 1 . . . . A 597 GLN CA . 30658 1 672 . 1 1 64 64 GLN CB C 13 28.152 0.50 . 1 . . . . A 597 GLN CB . 30658 1 673 . 1 1 64 64 GLN CG C 13 33.661 0.50 . 1 . . . . A 597 GLN CG . 30658 1 674 . 1 1 64 64 GLN N N 15 119.070 0.25 . 1 . . . . A 597 GLN N . 30658 1 675 . 1 1 64 64 GLN NE2 N 15 110.981 0.25 . 1 . . . . A 597 GLN NE2 . 30658 1 676 . 1 1 65 65 ASN H H 1 8.159 0.03 . 1 . . . . A 598 ASN H . 30658 1 677 . 1 1 65 65 ASN HA H 1 4.398 0.03 . 1 . . . . A 598 ASN HA . 30658 1 678 . 1 1 65 65 ASN HB2 H 1 2.920 0.03 . 2 . . . . A 598 ASN HB2 . 30658 1 679 . 1 1 65 65 ASN HB3 H 1 2.812 0.03 . 2 . . . . A 598 ASN HB3 . 30658 1 680 . 1 1 65 65 ASN HD21 H 1 7.770 0.03 . 2 . . . . A 598 ASN HD21 . 30658 1 681 . 1 1 65 65 ASN HD22 H 1 6.940 0.03 . 2 . . . . A 598 ASN HD22 . 30658 1 682 . 1 1 65 65 ASN C C 13 178.124 0.50 . 1 . . . . A 598 ASN C . 30658 1 683 . 1 1 65 65 ASN CA C 13 56.839 0.50 . 1 . . . . A 598 ASN CA . 30658 1 684 . 1 1 65 65 ASN CB C 13 38.591 0.50 . 1 . . . . A 598 ASN CB . 30658 1 685 . 1 1 65 65 ASN N N 15 116.981 0.25 . 1 . . . . A 598 ASN N . 30658 1 686 . 1 1 65 65 ASN ND2 N 15 113.671 0.25 . 1 . . . . A 598 ASN ND2 . 30658 1 687 . 1 1 66 66 CYS H H 1 9.191 0.03 . 1 . . . . A 599 CYS H . 30658 1 688 . 1 1 66 66 CYS HA H 1 3.772 0.03 . 1 . . . . A 599 CYS HA . 30658 1 689 . 1 1 66 66 CYS HB2 H 1 3.198 0.03 . 2 . . . . A 599 CYS HB2 . 30658 1 690 . 1 1 66 66 CYS HB3 H 1 2.885 0.03 . 2 . . . . A 599 CYS HB3 . 30658 1 691 . 1 1 66 66 CYS C C 13 176.682 0.50 . 1 . . . . A 599 CYS C . 30658 1 692 . 1 1 66 66 CYS CA C 13 65.037 0.50 . 1 . . . . A 599 CYS CA . 30658 1 693 . 1 1 66 66 CYS CB C 13 29.266 0.50 . 1 . . . . A 599 CYS CB . 30658 1 694 . 1 1 66 66 CYS N N 15 124.831 0.25 . 1 . . . . A 599 CYS N . 30658 1 695 . 1 1 67 67 PHE H H 1 8.717 0.03 . 1 . . . . A 600 PHE H . 30658 1 696 . 1 1 67 67 PHE HA H 1 3.770 0.03 . 1 . . . . A 600 PHE HA . 30658 1 697 . 1 1 67 67 PHE HB2 H 1 3.093 0.03 . 2 . . . . A 600 PHE HB2 . 30658 1 698 . 1 1 67 67 PHE HB3 H 1 2.950 0.03 . 2 . . . . A 600 PHE HB3 . 30658 1 699 . 1 1 67 67 PHE C C 13 177.020 0.50 . 1 . . . . A 600 PHE C . 30658 1 700 . 1 1 67 67 PHE CA C 13 61.524 0.50 . 1 . . . . A 600 PHE CA . 30658 1 701 . 1 1 67 67 PHE CB C 13 39.655 0.50 . 1 . . . . A 600 PHE CB . 30658 1 702 . 1 1 67 67 PHE N N 15 119.391 0.25 . 1 . . . . A 600 PHE N . 30658 1 703 . 1 1 68 68 LEU H H 1 7.758 0.03 . 1 . . . . A 601 LEU H . 30658 1 704 . 1 1 68 68 LEU HA H 1 3.893 0.03 . 1 . . . . A 601 LEU HA . 30658 1 705 . 1 1 68 68 LEU HB2 H 1 1.791 0.03 . 2 . . . . A 601 LEU HB2 . 30658 1 706 . 1 1 68 68 LEU HB3 H 1 1.480 0.03 . 2 . . . . A 601 LEU HB3 . 30658 1 707 . 1 1 68 68 LEU HG H 1 1.800 0.03 . 1 . . . . A 601 LEU HG . 30658 1 708 . 1 1 68 68 LEU HD11 H 1 0.893 0.03 . 2 . . . . A 601 LEU HD11 . 30658 1 709 . 1 1 68 68 LEU HD12 H 1 0.893 0.03 . 2 . . . . A 601 LEU HD12 . 30658 1 710 . 1 1 68 68 LEU HD13 H 1 0.893 0.03 . 2 . . . . A 601 LEU HD13 . 30658 1 711 . 1 1 68 68 LEU HD21 H 1 0.868 0.03 . 2 . . . . A 601 LEU HD21 . 30658 1 712 . 1 1 68 68 LEU HD22 H 1 0.868 0.03 . 2 . . . . A 601 LEU HD22 . 30658 1 713 . 1 1 68 68 LEU HD23 H 1 0.868 0.03 . 2 . . . . A 601 LEU HD23 . 30658 1 714 . 1 1 68 68 LEU C C 13 178.841 0.50 . 1 . . . . A 601 LEU C . 30658 1 715 . 1 1 68 68 LEU CA C 13 57.582 0.50 . 1 . . . . A 601 LEU CA . 30658 1 716 . 1 1 68 68 LEU CB C 13 42.135 0.50 . 1 . . . . A 601 LEU CB . 30658 1 717 . 1 1 68 68 LEU CG C 13 27.086 0.50 . 1 . . . . A 601 LEU CG . 30658 1 718 . 1 1 68 68 LEU CD1 C 13 23.475 0.50 . 2 . . . . A 601 LEU CD1 . 30658 1 719 . 1 1 68 68 LEU CD2 C 13 24.867 0.50 . 2 . . . . A 601 LEU CD2 . 30658 1 720 . 1 1 68 68 LEU N N 15 117.060 0.25 . 1 . . . . A 601 LEU N . 30658 1 721 . 1 1 69 69 LYS H H 1 7.237 0.03 . 1 . . . . A 602 LYS H . 30658 1 722 . 1 1 69 69 LYS HA H 1 3.762 0.03 . 1 . . . . A 602 LYS HA . 30658 1 723 . 1 1 69 69 LYS HB2 H 1 1.643 0.03 . 2 . . . . A 602 LYS HB2 . 30658 1 724 . 1 1 69 69 LYS HB3 H 1 1.522 0.03 . 2 . . . . A 602 LYS HB3 . 30658 1 725 . 1 1 69 69 LYS HG2 H 1 1.244 0.03 . 2 . . . . A 602 LYS HG2 . 30658 1 726 . 1 1 69 69 LYS HG3 H 1 1.150 0.03 . 2 . . . . A 602 LYS HG3 . 30658 1 727 . 1 1 69 69 LYS HD2 H 1 1.426 0.03 . 2 . . . . A 602 LYS HD2 . 30658 1 728 . 1 1 69 69 LYS HE2 H 1 2.794 0.03 . 2 . . . . A 602 LYS HE2 . 30658 1 729 . 1 1 69 69 LYS HE3 H 1 2.724 0.03 . 2 . . . . A 602 LYS HE3 . 30658 1 730 . 1 1 69 69 LYS C C 13 178.212 0.50 . 1 . . . . A 602 LYS C . 30658 1 731 . 1 1 69 69 LYS CA C 13 58.141 0.50 . 1 . . . . A 602 LYS CA . 30658 1 732 . 1 1 69 69 LYS CB C 13 32.603 0.50 . 1 . . . . A 602 LYS CB . 30658 1 733 . 1 1 69 69 LYS CG C 13 24.442 0.50 . 1 . . . . A 602 LYS CG . 30658 1 734 . 1 1 69 69 LYS CD C 13 28.937 0.50 . 1 . . . . A 602 LYS CD . 30658 1 735 . 1 1 69 69 LYS CE C 13 41.827 0.50 . 1 . . . . A 602 LYS CE . 30658 1 736 . 1 1 69 69 LYS N N 15 116.870 0.25 . 1 . . . . A 602 LYS N . 30658 1 737 . 1 1 70 70 LEU H H 1 7.809 0.03 . 1 . . . . A 603 LEU H . 30658 1 738 . 1 1 70 70 LEU HA H 1 3.536 0.03 . 1 . . . . A 603 LEU HA . 30658 1 739 . 1 1 70 70 LEU HB2 H 1 0.255 0.03 . 2 . . . . A 603 LEU HB2 . 30658 1 740 . 1 1 70 70 LEU HB3 H 1 -0.485 0.03 . 2 . . . . A 603 LEU HB3 . 30658 1 741 . 1 1 70 70 LEU HG H 1 0.888 0.03 . 1 . . . . A 603 LEU HG . 30658 1 742 . 1 1 70 70 LEU HD11 H 1 -0.045 0.03 . 2 . . . . A 603 LEU HD11 . 30658 1 743 . 1 1 70 70 LEU HD12 H 1 -0.045 0.03 . 2 . . . . A 603 LEU HD12 . 30658 1 744 . 1 1 70 70 LEU HD13 H 1 -0.045 0.03 . 2 . . . . A 603 LEU HD13 . 30658 1 745 . 1 1 70 70 LEU HD21 H 1 -0.049 0.03 . 2 . . . . A 603 LEU HD21 . 30658 1 746 . 1 1 70 70 LEU HD22 H 1 -0.049 0.03 . 2 . . . . A 603 LEU HD22 . 30658 1 747 . 1 1 70 70 LEU HD23 H 1 -0.049 0.03 . 2 . . . . A 603 LEU HD23 . 30658 1 748 . 1 1 70 70 LEU C C 13 178.999 0.50 . 1 . . . . A 603 LEU C . 30658 1 749 . 1 1 70 70 LEU CA C 13 56.201 0.50 . 1 . . . . A 603 LEU CA . 30658 1 750 . 1 1 70 70 LEU CB C 13 41.470 0.50 . 1 . . . . A 603 LEU CB . 30658 1 751 . 1 1 70 70 LEU CG C 13 26.319 0.50 . 1 . . . . A 603 LEU CG . 30658 1 752 . 1 1 70 70 LEU CD1 C 13 21.371 0.50 . 2 . . . . A 603 LEU CD1 . 30658 1 753 . 1 1 70 70 LEU CD2 C 13 24.933 0.50 . 2 . . . . A 603 LEU CD2 . 30658 1 754 . 1 1 70 70 LEU N N 15 116.610 0.25 . 1 . . . . A 603 LEU N . 30658 1 755 . 1 1 71 71 PHE H H 1 7.250 0.03 . 1 . . . . A 604 PHE H . 30658 1 756 . 1 1 71 71 PHE HA H 1 4.654 0.03 . 1 . . . . A 604 PHE HA . 30658 1 757 . 1 1 71 71 PHE HB2 H 1 2.834 0.03 . 2 . . . . A 604 PHE HB2 . 30658 1 758 . 1 1 71 71 PHE HB3 H 1 1.596 0.03 . 2 . . . . A 604 PHE HB3 . 30658 1 759 . 1 1 71 71 PHE C C 13 175.155 0.50 . 1 . . . . A 604 PHE C . 30658 1 760 . 1 1 71 71 PHE CA C 13 56.691 0.50 . 1 . . . . A 604 PHE CA . 30658 1 761 . 1 1 71 71 PHE CB C 13 39.397 0.50 . 1 . . . . A 604 PHE CB . 30658 1 762 . 1 1 71 71 PHE N N 15 113.960 0.25 . 1 . . . . A 604 PHE N . 30658 1 763 . 1 1 72 72 CYS H H 1 6.854 0.03 . 1 . . . . A 605 CYS H . 30658 1 764 . 1 1 72 72 CYS HA H 1 4.350 0.03 . 1 . . . . A 605 CYS HA . 30658 1 765 . 1 1 72 72 CYS HB2 H 1 3.000 0.03 . 2 . . . . A 605 CYS HB2 . 30658 1 766 . 1 1 72 72 CYS HB3 H 1 2.885 0.03 . 2 . . . . A 605 CYS HB3 . 30658 1 767 . 1 1 72 72 CYS CA C 13 59.280 0.50 . 1 . . . . A 605 CYS CA . 30658 1 768 . 1 1 72 72 CYS CB C 13 29.449 0.50 . 1 . . . . A 605 CYS CB . 30658 1 769 . 1 1 72 72 CYS N N 15 122.218 0.25 . 1 . . . . A 605 CYS N . 30658 1 stop_ save_